@MOLECULE DC-LH-0000001 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2863 0.0890 -0.6956 C.ar 1 ****1 -0.0616 2 C2 -0.6636 -0.9125 0.0373 C.ar 1 ****1 -0.0600 3 C3 0.7097 -0.8377 0.2974 C.ar 1 ****1 -0.0407 4 C4 1.5047 0.2237 -0.1719 C.ar 1 ****1 0.0298 5 C5 0.8388 1.2320 -0.8850 C.ar 1 ****1 -0.0407 6 C6 -0.5354 1.1649 -1.1528 C.ar 1 ****1 -0.0600 7 N1 2.8694 0.2584 0.1242 N.pl3 1 ****1 -0.3255 8 C7 3.6684 1.4780 -0.1202 C.3 1 ****1 0.0357 9 C8 4.2592 1.4763 -1.5407 C.3 1 ****1 0.0634 10 O1 5.0324 0.2895 -1.7903 O.3 1 ****1 -0.3767 11 C9 4.2187 -0.8838 -1.6137 C.3 1 ****1 0.0634 12 C10 3.6510 -0.9639 -0.1859 C.3 1 ****1 0.0357 13 H -2.2967 0.0348 -0.8986 H 1 ****1 0.0618 14 H -1.2130 -1.7117 0.3900 H 1 ****1 0.0618 15 H 1.1538 -1.5862 0.8519 H 1 ****1 0.0636 16 H 1.3760 2.0462 -1.2219 H 1 ****1 0.0636 17 H -0.9912 1.9177 -1.6918 H 1 ****1 0.0618 18 H 4.4670 1.5211 0.5906 H 1 ****1 0.0486 19 H 3.0289 2.3299 -0.0186 H 1 ****1 0.0486 20 H 4.8904 2.3327 -1.6554 H 1 ****1 0.0575 21 H 3.4498 1.5021 -2.2401 H 1 ****1 0.0575 22 H 4.8150 -1.7524 -1.8004 H 1 ****1 0.0575 23 H 3.3990 -0.8313 -2.2995 H 1 ****1 0.0575 24 H 4.4581 -1.0536 0.5108 H 1 ****1 0.0486 25 H 3.0088 -1.8167 -0.1129 H 1 ****1 0.0486 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 7 1 14 1 13 1 15 2 14 1 16 3 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 8 19 1 21 9 20 1 22 9 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 @MOLECULE DC-LH-0000002 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6717 -1.4303 -4.9001 C.ar 1 ****1 -0.0616 2 C2 0.2964 -0.5324 -3.9061 C.ar 1 ****1 -0.0600 3 C3 0.9143 -0.5817 -2.6528 C.ar 1 ****1 -0.0408 4 C4 1.9375 -1.4997 -2.3744 C.ar 1 ****1 0.0273 5 C5 2.2671 -2.4222 -3.3748 C.ar 1 ****1 -0.0408 6 C6 1.6502 -2.3806 -4.6310 C.ar 1 ****1 -0.0600 7 N1 2.4812 -1.5247 -1.0867 N.pl3 1 ****1 -0.3415 8 C7 3.8259 -2.0516 -0.8412 C.3 1 ****1 0.0150 9 C8 4.8851 -1.0999 -1.3970 C.3 1 ****1 -0.0470 10 C9 4.0063 -2.2093 0.6700 C.3 1 ****1 -0.0470 11 H 0.2270 -1.3914 -5.8305 H 1 ****1 0.0618 12 H -0.4370 0.1691 -4.0934 H 1 ****1 0.0618 13 H 0.6104 0.0728 -1.9152 H 1 ****1 0.0636 14 H 2.9774 -3.1457 -3.1828 H 1 ****1 0.0636 15 H 1.9230 -3.0580 -5.3601 H 1 ****1 0.0618 16 H 1.9509 -1.1820 -0.3313 H 1 ****1 0.1463 17 H 3.9410 -2.9956 -1.3315 H 1 ****1 0.0492 18 H 4.7917 -0.1457 -0.9219 H 1 ****1 0.0247 19 H 4.7459 -0.9882 -2.4520 H 1 ****1 0.0247 20 H 5.8591 -1.4995 -1.2061 H 1 ****1 0.0247 21 H 3.8883 -1.2576 1.1445 H 1 ****1 0.0247 22 H 4.9847 -2.5910 0.8745 H 1 ****1 0.0247 23 H 3.2719 -2.8897 1.0477 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 1 9 8 9 1 10 8 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE DC-LH-0000003 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8183 1.1449 0.1876 C.ar 1 ****1 -0.0555 2 C2 -1.4410 -0.0951 0.0558 C.ar 1 ****1 -0.0613 3 C3 -0.6758 -1.2416 -0.1527 C.ar 1 ****1 -0.0555 4 C4 0.7167 -1.1527 -0.2324 C.ar 1 ****1 0.0102 5 C5 1.3322 0.0922 -0.1000 C.ar 1 ****1 0.2144 6 C6 0.5732 1.2432 0.1113 C.ar 1 ****1 0.0102 7 N1 2.7971 0.1965 -0.1828 N.ar 1 ****1 -0.1496 8 C7 3.5931 1.3054 0.1177 C.ar 1 ****1 0.1947 9 C8 4.8942 0.9500 -0.1057 C.ar 1 ****1 0.0708 10 N2 4.8686 -0.3503 -0.5345 N.ar 1 ****1 -0.3092 11 C9 3.6093 -0.8001 -0.5824 C.ar 1 ****1 0.2511 12 H -1.3865 1.9924 0.3418 H 1 ****1 0.0620 13 H -2.4691 -0.1646 0.1127 H 1 ****1 0.0618 14 H -1.1390 -2.1588 -0.2486 H 1 ****1 0.0620 15 H 1.2845 -2.0004 -0.3878 H 1 ****1 0.0683 16 H 1.0360 2.1602 0.2106 H 1 ****1 0.0683 17 H 3.2597 2.2245 0.4480 H 1 ****1 0.1397 18 H 5.7289 1.5431 0.0230 H 1 ****1 0.0869 19 H 5.6639 -0.8791 -0.7735 H 1 ****1 0.1705 20 H 3.3129 -1.7446 -0.8742 H 1 ****1 0.1603 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 7 ar 13 1 12 1 14 2 13 1 15 3 14 1 16 4 15 1 17 6 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 @MOLECULE DC-LH-0000004 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8326 1.1294 0.2406 C.ar 1 ****1 -0.0555 2 C2 -1.4512 -0.1072 0.0604 C.ar 1 ****1 -0.0613 3 C3 -0.6841 -1.2427 -0.1991 C.ar 1 ****1 -0.0555 4 C4 0.7073 -1.1465 -0.2809 C.ar 1 ****1 0.0124 5 C5 1.3165 0.0952 -0.0998 C.ar 1 ****1 0.2377 6 C6 0.5578 1.2361 0.1617 C.ar 1 ****1 0.0124 7 N1 2.7791 0.2040 -0.1847 N.ar 1 ****1 -0.0772 8 C7 3.6067 1.3398 0.0261 C.ar 1 ****1 0.2041 9 C8 4.9871 0.9877 -0.1661 C.ar 1 ****1 0.0258 10 C9 4.9336 -0.4028 -0.4997 C.ar 1 ****1 0.0665 11 N2 3.5969 -0.8269 -0.4987 N.ar 1 ****1 -0.1647 12 H -1.4033 1.9676 0.4325 H 1 ****1 0.0620 13 H -2.4788 -0.1824 0.1193 H 1 ****1 0.0618 14 H -1.1455 -2.1563 -0.3310 H 1 ****1 0.0620 15 H 1.2779 -1.9847 -0.4732 H 1 ****1 0.0684 16 H 1.0190 2.1495 0.2954 H 1 ****1 0.0684 17 H 3.2663 2.2803 0.2801 H 1 ****1 0.1405 18 H 5.8186 1.5934 -0.0833 H 1 ****1 0.0694 19 H 5.7496 -0.9993 -0.7081 H 1 ****1 0.0864 20 H 3.2967 -1.7432 -0.6977 H 1 ****1 0.2364 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 7 ar 13 1 12 1 14 2 13 1 15 3 14 1 16 4 15 1 17 6 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 @MOLECULE DC-LH-0000005 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6156 1.2723 0.0179 C.ar 1 ****1 -0.0556 2 C2 -1.2351 0.0585 0.2860 C.ar 1 ****1 -0.0613 3 C3 -0.4743 -1.1032 0.3028 C.ar 1 ****1 -0.0556 4 C4 0.9028 -1.0452 0.0511 C.ar 1 ****1 0.0086 5 C5 1.5623 0.1637 -0.2245 C.ar 1 ****1 0.1959 6 C6 0.7621 1.3178 -0.2327 C.ar 1 ****1 0.0086 7 N1 2.9141 0.2146 -0.4715 N.pl3 1 ****1 -0.2030 8 C7 3.6270 1.4151 -0.9003 C.3 1 ****1 0.1391 9 C8 4.9944 0.8943 -1.3359 C.3 1 ****1 0.0116 10 C9 5.2082 -0.3063 -0.4313 C.3 1 ****1 0.0116 11 C10 3.8161 -0.9276 -0.3492 C.3 1 ****1 0.1391 12 H -1.1709 2.1420 0.0034 H 1 ****1 0.0620 13 H -2.2497 0.0203 0.4708 H 1 ****1 0.0618 14 H -0.9240 -2.0107 0.5009 H 1 ****1 0.0620 15 H 1.4505 -1.9197 0.0688 H 1 ****1 0.0683 16 H 1.2035 2.2296 -0.4300 H 1 ****1 0.0683 17 H 3.7239 2.1094 -0.0919 H 1 ****1 0.1019 18 H 3.1178 1.9406 -1.6809 H 1 ****1 0.1019 19 H 5.7538 1.6321 -1.1813 H 1 ****1 0.0328 20 H 5.0403 0.6509 -2.3768 H 1 ****1 0.0328 21 H 5.5514 -0.0028 0.5356 H 1 ****1 0.0328 22 H 5.9508 -0.9835 -0.7984 H 1 ****1 0.0328 23 H 3.6758 -1.4249 0.5878 H 1 ****1 0.1019 24 H 3.6493 -1.6679 -1.1035 H 1 ****1 0.1019 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 7 1 13 1 12 1 14 2 13 1 15 3 14 1 16 4 15 1 17 6 16 1 18 8 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 11 23 1 25 11 24 1 @MOLECULE DC-LH-0000006 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6905 -1.1171 0.5616 C.ar 1 ****1 -0.0555 2 C2 -1.4538 0.0126 0.2718 C.ar 1 ****1 -0.0613 3 C3 -0.8348 1.1738 -0.1887 C.ar 1 ****1 -0.0555 4 C4 0.5517 1.2110 -0.3599 C.ar 1 ****1 0.0102 5 C5 1.3085 0.0762 -0.0673 C.ar 1 ****1 0.2144 6 C6 0.6959 -1.0899 0.3914 C.ar 1 ****1 0.0102 7 N1 2.7679 0.1055 -0.2437 N.ar 1 ****1 -0.1493 8 C7 3.6553 -0.9714 -0.2049 C.ar 1 ****1 0.1976 9 C8 4.9270 -0.4910 -0.4166 C.ar 1 ****1 0.0818 10 N2 4.7698 0.8711 -0.5745 N.ar 1 ****1 -0.3068 11 C9 3.4838 1.2209 -0.4691 C.ar 1 ****1 0.2513 12 C10 6.2336 -1.1639 -0.4864 C.3 1 ****1 -0.0186 13 H -1.1505 -1.9756 0.9026 H 1 ****1 0.0620 14 H -2.4778 -0.0105 0.3983 H 1 ****1 0.0618 15 H -1.4023 2.0085 -0.4039 H 1 ****1 0.0620 16 H 1.0115 2.0701 -0.6996 H 1 ****1 0.0683 17 H 1.2623 -1.9261 0.6035 H 1 ****1 0.0683 18 H 3.4009 -1.9587 -0.0449 H 1 ****1 0.1400 19 H 5.5070 1.5015 -0.7425 H 1 ****1 0.1707 20 H 3.1070 2.1785 -0.5471 H 1 ****1 0.1603 21 H 6.1021 -2.2148 -0.3341 H 1 ****1 0.0294 22 H 6.8779 -0.7714 0.2724 H 1 ****1 0.0294 23 H 6.6709 -0.9948 -1.4482 H 1 ****1 0.0294 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 7 ar 14 1 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 6 17 1 19 8 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 @MOLECULE DC-LH-0000007 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9177 0.7158 -0.6022 C.ar 1 ****1 -0.0555 2 C2 -1.4662 -0.3515 0.1099 C.ar 1 ****1 -0.0613 3 C3 -0.6330 -1.2825 0.7320 C.ar 1 ****1 -0.0555 4 C4 0.7542 -1.1553 0.6373 C.ar 1 ****1 0.0102 5 C5 1.2882 -0.0951 -0.0887 C.ar 1 ****1 0.2146 6 C6 0.4677 0.8525 -0.6989 C.ar 1 ****1 0.0102 7 N1 2.7409 0.0677 -0.1860 N.ar 1 ****1 -0.1472 8 C7 3.4154 1.2908 -0.2048 C.ar 1 ****1 0.1950 9 C8 4.7501 1.0189 -0.2545 C.ar 1 ****1 0.0710 10 N2 4.8591 -0.3447 -0.2936 N.ar 1 ****1 -0.3068 11 C9 3.6500 -0.9320 -0.2947 C.ar 1 ****1 0.2607 12 C10 3.4465 -2.3997 -0.4622 C.3 1 ****1 0.0391 13 H -1.5369 1.4044 -1.0577 H 1 ****1 0.0620 14 H -2.4910 -0.4527 0.1769 H 1 ****1 0.0618 15 H -1.0431 -2.0665 1.2632 H 1 ****1 0.0620 16 H 1.3749 -1.8381 1.0994 H 1 ****1 0.0683 17 H 0.8797 1.6451 -1.2157 H 1 ****1 0.0683 18 H 2.9829 2.2276 -0.1847 H 1 ****1 0.1397 19 H 5.5225 1.7032 -0.2613 H 1 ****1 0.0869 20 H 5.7136 -0.8330 -0.3178 H 1 ****1 0.1708 21 H 4.3972 -2.8882 -0.5128 H 1 ****1 0.0353 22 H 2.9025 -2.5836 -1.3651 H 1 ****1 0.0353 23 H 2.8937 -2.7805 0.3711 H 1 ****1 0.0353 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 7 ar 13 11 12 1 14 1 13 1 15 2 14 1 16 3 15 1 17 4 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 12 21 1 23 12 22 1 24 12 23 1 @MOLECULE DC-LH-0000008 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8298 -0.8515 1.3263 C.ar 1 ****1 -0.0555 2 C2 -1.5940 0.2406 0.9156 C.ar 1 ****1 -0.0613 3 C3 -1.0037 1.2752 0.1905 C.ar 1 ****1 -0.0555 4 C4 0.3521 1.2140 -0.1354 C.ar 1 ****1 0.0102 5 C5 1.1070 0.1156 0.2777 C.ar 1 ****1 0.2146 6 C6 0.5320 -0.9080 1.0236 C.ar 1 ****1 0.0102 7 N1 2.5445 0.0991 -0.0218 N.ar 1 ****1 -0.1468 8 C7 3.3466 1.2428 -0.0948 C.ar 1 ****1 0.1950 9 C8 4.6265 0.8328 -0.3227 C.ar 1 ****1 0.0710 10 N2 4.5755 -0.5309 -0.4064 N.ar 1 ****1 -0.3064 11 C9 3.3193 -0.9909 -0.2740 C.ar 1 ****1 0.2665 12 C10 2.9486 -2.4512 -0.4685 C.3 1 ****1 0.0566 13 C11 3.3471 -2.9853 -1.8431 C.3 1 ****1 -0.0515 14 C12 3.5020 -3.3529 0.6347 C.3 1 ****1 -0.0515 15 H -1.2720 -1.6195 1.8550 H 1 ****1 0.0620 16 H -2.5984 0.2831 1.1488 H 1 ****1 0.0618 17 H -1.5693 2.0862 -0.1051 H 1 ****1 0.0620 18 H 0.7922 1.9742 -0.6771 H 1 ****1 0.0683 19 H 1.1060 -1.7011 1.3500 H 1 ****1 0.0683 20 H 3.0275 2.2191 0.0056 H 1 ****1 0.1397 21 H 5.4633 1.4300 -0.4135 H 1 ****1 0.0869 22 H 5.3625 -1.1056 -0.5465 H 1 ****1 0.1708 23 H 1.8807 -2.4780 -0.4070 H 1 ****1 0.0419 24 H 4.4130 -2.9711 -1.9358 H 1 ****1 0.0238 25 H 2.9147 -2.3697 -2.6040 H 1 ****1 0.0238 26 H 2.9929 -3.9890 -1.9522 H 1 ****1 0.0238 27 H 4.5713 -3.3462 0.5979 H 1 ****1 0.0238 28 H 3.1464 -4.3518 0.4908 H 1 ****1 0.0238 29 H 3.1756 -2.9920 1.5876 H 1 ****1 0.0238 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 7 ar 13 11 12 1 14 12 13 1 15 12 14 1 16 1 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE DC-LH-0000009 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9480 1.0679 -0.4115 C.ar 1 ****1 -0.0555 2 C2 -1.4813 -0.0038 0.3061 C.ar 1 ****1 -0.0613 3 C3 -0.6371 -0.9627 0.8682 C.ar 1 ****1 -0.0555 4 C4 0.7459 -0.8521 0.7162 C.ar 1 ****1 0.0102 5 C5 1.2647 0.2311 0.0086 C.ar 1 ****1 0.2149 6 C6 0.4339 1.1888 -0.5651 C.ar 1 ****1 0.0102 7 N1 2.7112 0.3323 -0.1658 N.ar 1 ****1 -0.1425 8 C7 3.5131 1.4840 -0.2359 C.ar 1 ****1 0.2382 9 C8 4.8162 1.0355 -0.4970 C.ar 1 ****1 0.1161 10 N2 4.7495 -0.3353 -0.5361 N.ar 1 ****1 -0.3027 11 C9 3.4994 -0.7475 -0.3159 C.ar 1 ****1 0.2521 12 C10 3.2411 2.8419 -0.0613 C.ar 1 ****1 0.0124 13 C11 4.3268 3.7187 -0.2104 C.ar 1 ****1 -0.0554 14 C12 5.6243 3.2561 -0.5027 C.ar 1 ****1 -0.0594 15 C13 5.9004 1.8911 -0.6471 C.ar 1 ****1 -0.0318 16 H -1.5764 1.7719 -0.8292 H 1 ****1 0.0620 17 H -2.5034 -0.0876 0.4215 H 1 ****1 0.0618 18 H -1.0359 -1.7543 1.3968 H 1 ****1 0.0620 19 H 1.3754 -1.5621 1.1219 H 1 ****1 0.0683 20 H 0.8341 1.9776 -1.0968 H 1 ****1 0.0683 21 H 5.5159 -0.9303 -0.7031 H 1 ****1 0.1711 22 H 3.1892 -1.7306 -0.2685 H 1 ****1 0.1604 23 H 2.2935 3.1825 0.1649 H 1 ****1 0.0684 24 H 4.1695 4.7329 -0.1025 H 1 ****1 0.0620 25 H 6.3898 3.9393 -0.6131 H 1 ****1 0.0618 26 H 6.8498 1.5425 -0.8523 H 1 ****1 0.0640 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 9 ar 18 1 16 1 19 2 17 1 20 3 18 1 21 4 19 1 22 6 20 1 23 10 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 15 26 1 @MOLECULE DC-LH-0000010 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3314 0.5589 2.1203 C.ar 1 ****1 -0.0556 2 C2 -1.3495 0.9496 1.2583 C.ar 1 ****1 -0.0613 3 C3 -1.1328 0.9134 -0.1133 C.ar 1 ****1 -0.0556 4 C4 0.1039 0.4918 -0.6143 C.ar 1 ****1 0.0086 5 C5 1.1581 0.1011 0.2308 C.ar 1 ****1 0.1962 6 C6 0.9027 0.1370 1.6087 C.ar 1 ****1 0.0086 7 N1 2.3664 -0.3202 -0.3122 N.pl3 1 ****1 -0.2001 8 C7 3.4535 -0.9283 0.4768 C.3 1 ****1 0.1519 9 C8 4.6563 -0.8939 -0.4896 C.3 1 ****1 0.0261 10 C9 4.4454 0.4451 -1.1900 C.3 1 ****1 0.0147 11 C10 2.9295 0.5115 -1.3921 C.3 1 ****1 0.1397 12 C11 3.1312 -2.3349 0.9891 C.3 1 ****1 0.0090 13 C12 3.1493 -3.4092 -0.0924 C.3 1 ****1 -0.0470 14 C13 4.4695 -3.4001 -0.8492 C.3 1 ****1 -0.0524 15 C14 4.6954 -2.0469 -1.5049 C.3 1 ****1 -0.0440 16 H -0.4851 0.5798 3.1406 H 1 ****1 0.0620 17 H -2.2580 1.2635 1.6339 H 1 ****1 0.0618 18 H -1.8833 1.1973 -0.7623 H 1 ****1 0.0620 19 H 0.2470 0.4668 -1.6360 H 1 ****1 0.0683 20 H 1.6442 -0.1555 2.2643 H 1 ****1 0.0683 21 H 3.6386 -0.3961 1.3864 H 1 ****1 0.1059 22 H 5.5877 -1.0036 0.0256 H 1 ****1 0.0367 23 H 4.9574 0.4696 -2.1293 H 1 ****1 0.0331 24 H 4.8264 1.2724 -0.6284 H 1 ****1 0.0331 25 H 2.6598 0.1182 -2.3499 H 1 ****1 0.1019 26 H 2.5624 1.5161 -1.3603 H 1 ****1 0.1019 27 H 2.1561 -2.3172 1.4293 H 1 ****1 0.0329 28 H 3.8965 -2.5908 1.6917 H 1 ****1 0.0329 29 H 2.3505 -3.2263 -0.7805 H 1 ****1 0.0267 30 H 3.0309 -4.3646 0.3745 H 1 ****1 0.0267 31 H 4.4486 -4.1584 -1.6038 H 1 ****1 0.0265 32 H 5.2659 -3.5891 -0.1600 H 1 ****1 0.0265 33 H 3.9313 -1.8871 -2.2367 H 1 ****1 0.0270 34 H 5.6677 -2.0574 -1.9516 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 1 9 8 9 1 10 8 12 1 11 9 10 1 12 10 11 1 13 11 7 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 9 1 18 1 16 1 19 2 17 1 20 3 18 1 21 4 19 1 22 6 20 1 23 8 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 15 33 1 36 15 34 1 @MOLECULE DC-LH-0000011 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8808 1.0382 -0.2677 C.ar 1 ****1 -0.0598 2 C2 -1.4971 -0.1469 0.1167 C.ar 1 ****1 -0.0616 3 C3 -0.7176 -1.2565 0.4227 C.ar 1 ****1 -0.0598 4 C4 0.6784 -1.1809 0.3447 C.ar 1 ****1 -0.0377 5 C5 1.3274 0.0027 -0.0402 C.ar 1 ****1 0.0494 6 C6 0.5153 1.1119 -0.3430 C.ar 1 ****1 -0.0377 7 N1 2.7727 0.0986 -0.1039 N.ar 1 ****1 -0.2840 8 C7 3.4089 1.3212 0.1160 C.ar 1 ****1 0.0132 9 C8 4.7370 1.4644 0.0684 C.ar 1 ****1 -0.0447 10 C9 5.5739 0.3361 -0.2121 C.ar 1 ****1 -0.0523 11 C10 5.0414 -0.8739 -0.4310 C.ar 1 ****1 0.0144 12 C11 3.5441 -1.0533 -0.4037 C.ar 1 ****1 0.2586 13 O1 3.1045 -2.1705 -0.6787 O.2 1 ****1 -0.2670 14 C12 5.8601 -2.0919 -0.7226 C.3 1 ****1 -0.0346 15 H -1.4533 1.8653 -0.4981 H 1 ****1 0.0618 16 H -2.5260 -0.2026 0.1746 H 1 ****1 0.0618 17 H -1.1694 -2.1392 0.7085 H 1 ****1 0.0618 18 H 1.2426 -2.0137 0.5751 H 1 ****1 0.0638 19 H 0.9590 1.9993 -0.6268 H 1 ****1 0.0638 20 H 2.8296 2.1495 0.3240 H 1 ****1 0.0814 21 H 5.1608 2.3906 0.2343 H 1 ****1 0.0632 22 H 6.5983 0.4565 -0.2460 H 1 ****1 0.0622 23 H 6.8986 -1.8342 -0.7136 H 1 ****1 0.0279 24 H 5.5965 -2.4767 -1.6856 H 1 ****1 0.0279 25 H 5.6707 -2.8358 0.0227 H 1 ****1 0.0279 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 14 1 14 12 7 ar 15 12 13 2 16 1 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE DC-LH-0000012 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1952 1.0084 -0.4073 C.ar 1 ****1 -0.0598 2 C2 -1.7747 -0.1146 0.1724 C.ar 1 ****1 -0.0616 3 C3 -0.9605 -1.1210 0.6752 C.ar 1 ****1 -0.0598 4 C4 0.4317 -1.0070 0.5888 C.ar 1 ****1 -0.0377 5 C5 1.0464 0.1030 -0.0154 C.ar 1 ****1 0.0495 6 C6 0.1990 1.1171 -0.4975 C.ar 1 ****1 -0.0377 7 N1 2.4919 0.2097 -0.1207 N.ar 1 ****1 -0.2812 8 C7 3.1127 1.4556 -0.2009 C.ar 1 ****1 0.0134 9 C8 4.4387 1.5962 -0.2799 C.ar 1 ****1 -0.0415 10 C9 5.2877 0.4453 -0.2189 C.ar 1 ****1 -0.0131 11 C10 4.7907 -0.7965 -0.1526 C.ar 1 ****1 0.1848 12 C11 3.2785 -0.9758 -0.1843 C.ar 1 ****1 0.2975 13 O1 2.8150 -2.1143 -0.2948 O.2 1 ****1 -0.2633 14 O2 5.6937 -1.8430 -0.0050 O.3 1 ****1 -0.4898 15 C12 5.3247 -3.0987 -0.5606 C.3 1 ****1 0.0790 16 H -1.7943 1.7651 -0.7727 H 1 ****1 0.0618 17 H -2.8017 -0.1996 0.2286 H 1 ****1 0.0618 18 H -1.3828 -1.9545 1.1133 H 1 ****1 0.0618 19 H 1.0225 -1.7579 0.9790 H 1 ****1 0.0638 20 H 0.6130 1.9592 -0.9269 H 1 ****1 0.0638 21 H 2.5241 2.3033 -0.1992 H 1 ****1 0.0814 22 H 4.8518 2.5360 -0.3850 H 1 ****1 0.0633 23 H 6.3114 0.5762 -0.2263 H 1 ****1 0.0656 24 H 6.1016 -3.8115 -0.3784 H 1 ****1 0.0660 25 H 5.1779 -2.9929 -1.6152 H 1 ****1 0.0660 26 H 4.4168 -3.4368 -0.1063 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 11 14 1 14 12 7 ar 15 12 13 2 16 14 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 15 24 1 26 15 25 1 27 15 26 1 @MOLECULE DC-LH-0000013 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0852 1.3519 -0.1681 C.ar 1 ****1 -0.0137 2 C2 -0.7567 0.1377 -0.0376 C.ar 1 ****1 0.1205 3 C3 -0.0176 -1.0420 0.0805 C.ar 1 ****1 -0.0137 4 C4 1.3806 -1.0177 0.0663 C.ar 1 ****1 0.0137 5 C5 2.0388 0.2019 -0.0672 C.ar 1 ****1 0.2146 6 C6 1.3141 1.3870 -0.1837 C.ar 1 ****1 0.0137 7 N1 3.5084 0.2484 -0.0892 N.ar 1 ****1 -0.1496 8 C7 4.3270 1.3784 -0.1824 C.ar 1 ****1 0.1947 9 C8 5.6239 0.9492 -0.1721 C.ar 1 ****1 0.0708 10 N2 5.5764 -0.4152 -0.0733 N.ar 1 ****1 -0.3092 11 C9 4.3059 -0.8344 -0.0228 C.ar 1 ****1 0.2511 12 O1 -2.1107 -0.0309 -0.0129 O.3 1 ****1 -0.4951 13 C10 -2.9096 1.1419 -0.1295 C.3 1 ****1 0.0788 14 H -0.6220 2.2292 -0.2536 H 1 ****1 0.0656 15 H -0.5100 -1.9435 0.1794 H 1 ****1 0.0656 16 H 1.9186 -1.8940 0.1538 H 1 ****1 0.0685 17 H 1.8079 2.2879 -0.2812 H 1 ****1 0.0685 18 H 4.0093 2.3581 -0.2473 H 1 ****1 0.1397 19 H 6.4706 1.5366 -0.2277 H 1 ****1 0.0869 20 H 6.3645 -1.0045 -0.0436 H 1 ****1 0.1705 21 H 3.9930 -1.8148 0.0536 H 1 ****1 0.1603 22 H -3.9448 0.8731 -0.0962 H 1 ****1 0.0660 23 H -2.6969 1.6274 -1.0590 H 1 ****1 0.0660 24 H -2.6876 1.8066 0.6791 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 12 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 1 15 1 14 1 16 3 15 1 17 4 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE DC-LH-0000014 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7020 1.4217 0.0858 C.ar 1 ****1 -0.0521 2 C2 -1.3554 0.1871 0.0872 C.ar 1 ****1 -0.0195 3 C3 -0.6164 -0.9922 0.0093 C.ar 1 ****1 0.1264 4 C4 0.7794 -0.9324 -0.0698 C.ar 1 ****1 0.0518 5 C5 1.4247 0.3020 -0.0708 C.ar 1 ****1 0.2179 6 C6 0.6910 1.4839 0.0067 C.ar 1 ****1 0.0104 7 N1 2.8947 0.3607 -0.1545 N.ar 1 ****1 -0.1495 8 C7 3.7081 1.4979 -0.1663 C.ar 1 ****1 0.1947 9 C8 5.0056 1.0759 -0.2541 C.ar 1 ****1 0.0708 10 N2 4.9623 -0.2914 -0.2939 N.ar 1 ****1 -0.3092 11 C9 3.6957 -0.7194 -0.2348 C.ar 1 ****1 0.2511 12 O1 -1.1239 -2.2616 -0.0005 O.3 1 ****1 -0.4949 13 C10 -2.5394 -2.3955 0.0915 C.3 1 ****1 0.0788 14 H -1.2518 2.2931 0.1436 H 1 ****1 0.0621 15 H -2.3850 0.1481 0.1459 H 1 ****1 0.0654 16 H 1.3306 -1.8029 -0.1274 H 1 ****1 0.0720 17 H 1.1723 2.3967 0.0056 H 1 ****1 0.0683 18 H 3.3875 2.4776 -0.1177 H 1 ****1 0.1397 19 H 5.8491 1.6697 -0.2842 H 1 ****1 0.0869 20 H 5.7511 -0.8771 -0.3570 H 1 ****1 0.1705 21 H 3.3868 -1.7040 -0.2485 H 1 ****1 0.1603 22 H -2.8014 -3.4327 0.0731 H 1 ****1 0.0660 23 H -2.9994 -1.8967 -0.7358 H 1 ****1 0.0660 24 H -2.8804 -1.9576 1.0063 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 3 12 1 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 1 15 1 14 1 16 2 15 1 17 4 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE DC-LH-0000015 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5381 -1.4557 0.0040 C.ar 1 ****1 -0.0553 2 C2 -1.3611 -0.3366 0.0998 C.ar 1 ****1 -0.0579 3 C3 -0.8101 0.9493 0.1280 C.ar 1 ****1 -0.0134 4 C4 0.5762 1.1339 0.0637 C.ar 1 ****1 0.1918 5 C5 1.3921 -0.0113 -0.0258 C.ar 1 ****1 0.2560 6 C6 0.8446 -1.2966 -0.0634 C.ar 1 ****1 0.0140 7 N1 2.8611 0.0998 -0.0841 N.ar 1 ****1 -0.1463 8 C7 3.7580 -0.8003 -0.6594 C.ar 1 ****1 0.1948 9 C8 5.0142 -0.2915 -0.4850 C.ar 1 ****1 0.0708 10 N2 4.8604 0.8879 0.1946 N.ar 1 ****1 -0.3092 11 C9 3.5635 1.1211 0.4388 C.ar 1 ****1 0.2512 12 O1 1.1821 2.3628 0.0370 O.3 1 ****1 -0.4890 13 C10 0.3403 3.5151 0.0529 C.3 1 ****1 0.0791 14 H -0.9513 -2.4011 -0.0171 H 1 ****1 0.0620 15 H -2.3849 -0.4565 0.1504 H 1 ****1 0.0619 16 H -1.4319 1.7700 0.1969 H 1 ****1 0.0656 17 H 1.4596 -2.1217 -0.1405 H 1 ****1 0.0685 18 H 3.5174 -1.6867 -1.1299 H 1 ****1 0.1397 19 H 5.9017 -0.7119 -0.8021 H 1 ****1 0.0869 20 H 5.5985 1.4805 0.4655 H 1 ****1 0.1705 21 H 3.1742 1.9364 0.9376 H 1 ****1 0.1603 22 H 0.9440 4.3982 0.0289 H 1 ****1 0.0660 23 H -0.2518 3.5119 0.9442 H 1 ****1 0.0660 24 H -0.3025 3.4990 -0.8023 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 12 1 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 1 15 1 14 1 16 2 15 1 17 3 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 23 13 22 1 24 13 23 1 25 13 24 1 @MOLECULE DC-LH-0000016 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8136 1.1801 -0.0771 C.ar 1 ****1 -0.0439 2 C2 -1.4450 -0.0717 -0.0903 C.ar 1 ****1 0.0552 3 C3 -0.6481 -1.2272 -0.0996 C.ar 1 ****1 -0.0439 4 C4 0.7495 -1.1366 -0.0958 C.ar 1 ****1 0.0107 5 C5 1.3587 0.1178 -0.0827 C.ar 1 ****1 0.2144 6 C6 0.5835 1.2773 -0.0732 C.ar 1 ****1 0.0107 7 N1 2.8272 0.2236 -0.0791 N.ar 1 ****1 -0.1496 8 C7 3.6018 1.3889 -0.0667 C.ar 1 ****1 0.1947 9 C8 4.9160 1.0116 -0.0684 C.ar 1 ****1 0.0708 10 N2 4.9214 -0.3569 -0.0814 N.ar 1 ****1 -0.3092 11 C9 3.6692 -0.8280 -0.0877 C.ar 1 ****1 0.2511 12 C10 -2.9558 -0.1933 -0.0948 C.3 1 ****1 0.4174 13 F1 -3.5925 1.0078 -0.0853 F 1 ****1 -0.1659 14 F2 -3.4104 -0.8583 -1.1900 F 1 ****1 -0.1659 15 F3 -3.4153 -0.8783 0.9858 F 1 ****1 -0.1659 16 H -1.3848 2.0396 -0.0700 H 1 ****1 0.0625 17 H -1.0980 -2.1559 -0.1093 H 1 ****1 0.0625 18 H 1.3252 -1.9931 -0.1027 H 1 ****1 0.0683 19 H 1.0380 2.2037 -0.0634 H 1 ****1 0.0683 20 H 3.2457 2.3575 -0.0578 H 1 ****1 0.1397 21 H 5.7391 1.6341 -0.0613 H 1 ****1 0.0869 22 H 5.7320 -0.9156 -0.0856 H 1 ****1 0.1705 23 H 3.3961 -1.8231 -0.0974 H 1 ****1 0.1603 @BOND 1 1 2 ar 2 2 3 ar 3 2 12 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 1 15 12 14 1 16 12 15 1 17 1 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 @MOLECULE DC-LH-0000017 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8150 1.1928 0.0245 C.ar 1 ****1 -0.0550 2 C2 -1.4474 -0.0501 -0.0127 C.ar 1 ****1 -0.0497 3 C3 -0.6916 -1.2269 -0.0959 C.ar 1 ****1 0.0610 4 C4 0.7127 -1.1373 -0.1415 C.ar 1 ****1 0.0218 5 C5 1.3370 0.1096 -0.1038 C.ar 1 ****1 0.2149 6 C6 0.5793 1.2771 -0.0209 C.ar 1 ****1 0.0102 7 N1 2.8068 0.1875 -0.1523 N.ar 1 ****1 -0.1496 8 C7 3.7203 -0.8699 -0.2358 C.ar 1 ****1 0.1947 9 C8 4.9766 -0.3306 -0.2548 C.ar 1 ****1 0.0708 10 N2 4.8119 1.0260 -0.1835 N.ar 1 ****1 -0.3092 11 C9 3.5118 1.3355 -0.1219 C.ar 1 ****1 0.2511 12 C10 -1.3556 -2.5851 -0.1368 C.3 1 ****1 0.4176 13 F1 -2.7112 -2.5356 -0.0870 F 1 ****1 -0.1659 14 F2 -1.0347 -3.2681 -1.2684 F 1 ****1 -0.1659 15 F3 -0.9587 -3.3705 0.9003 F 1 ****1 -0.1659 16 H -1.3796 2.0544 0.0858 H 1 ****1 0.0620 17 H -2.4775 -0.1030 0.0212 H 1 ****1 0.0623 18 H 1.2815 -1.9962 -0.2031 H 1 ****1 0.0689 19 H 1.0450 2.1976 0.0069 H 1 ****1 0.0683 20 H 3.4877 -1.8745 -0.2758 H 1 ****1 0.1397 21 H 5.8701 -0.8438 -0.3115 H 1 ****1 0.0869 22 H 5.5463 1.6817 -0.1783 H 1 ****1 0.1705 23 H 3.1176 2.2873 -0.0616 H 1 ****1 0.1603 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 3 12 1 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 1 15 12 14 1 16 12 15 1 17 1 16 1 18 2 17 1 19 4 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 @MOLECULE DC-LH-0000018 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8130 1.1528 0.1102 C.ar 1 ****1 -0.0526 2 C2 -1.4433 -0.0785 -0.0994 C.ar 1 ****1 -0.0500 3 C3 -0.6589 -1.2205 -0.2990 C.ar 1 ****1 -0.0526 4 C4 0.7367 -1.1335 -0.3110 C.ar 1 ****1 0.0105 5 C5 1.3478 0.1035 -0.1133 C.ar 1 ****1 0.2144 6 C6 0.5819 1.2480 0.1006 C.ar 1 ****1 0.0105 7 N1 2.8154 0.2057 -0.1260 N.ar 1 ****1 -0.1496 8 C7 3.5988 1.3076 0.2289 C.ar 1 ****1 0.1947 9 C8 4.9081 0.9527 0.0602 C.ar 1 ****1 0.0708 10 N2 4.9004 -0.3404 -0.3901 N.ar 1 ****1 -0.3092 11 C9 3.6437 -0.7862 -0.5037 C.ar 1 ****1 0.2511 12 C10 -2.9409 -0.1907 -0.0637 C.3 1 ****1 -0.0397 13 H -1.3824 1.9980 0.2732 H 1 ****1 0.0622 14 H -1.1151 -2.1357 -0.4386 H 1 ****1 0.0622 15 H 1.3094 -1.9781 -0.4650 H 1 ****1 0.0683 16 H 1.0414 2.1598 0.2510 H 1 ****1 0.0683 17 H 3.2520 2.2221 0.5581 H 1 ****1 0.1397 18 H 5.7369 1.5417 0.2368 H 1 ****1 0.0869 19 H 5.7050 -0.8673 -0.6004 H 1 ****1 0.1705 20 H 3.3596 -1.7250 -0.8245 H 1 ****1 0.1603 21 H -3.3674 0.7773 0.0971 H 1 ****1 0.0278 22 H -3.2307 -0.8448 0.7320 H 1 ****1 0.0278 23 H -3.2913 -0.5847 -0.9948 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 12 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 1 13 1 15 3 14 1 16 4 15 1 17 6 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 12 22 1 24 12 23 1 @MOLECULE DC-LH-0000019 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8322 1.1688 -0.1641 C.ar 1 ****1 -0.0253 2 C2 -1.4445 -0.0865 -0.0584 C.ar 1 ****1 0.1266 3 C3 -0.6621 -1.2452 0.0362 C.ar 1 ****1 -0.0253 4 C4 0.7366 -1.1474 0.0245 C.ar 1 ****1 0.0124 5 C5 1.3441 0.1062 -0.0816 C.ar 1 ****1 0.2145 6 C6 0.5664 1.2633 -0.1753 C.ar 1 ****1 0.0124 7 N1 2.8117 0.2134 -0.0956 N.ar 1 ****1 -0.1496 8 C7 3.5853 1.3786 -0.1639 C.ar 1 ****1 0.1947 9 C8 4.9002 1.0038 -0.1510 C.ar 1 ****1 0.0708 10 N2 4.9078 -0.3625 -0.0766 N.ar 1 ****1 -0.3092 11 C9 3.6570 -0.8354 -0.0441 C.ar 1 ****1 0.2511 12 N3 -2.9114 -0.1892 -0.0469 N.pl3 1 ****1 0.0564 13 O1 -3.5573 0.8627 -0.1306 O.2 1 ****1 -0.1261 14 O2 -3.4016 -1.3219 0.0456 O.2 1 ****1 -0.1261 15 H -1.4090 2.0218 -0.2334 H 1 ****1 0.0642 16 H -1.1147 -2.1693 0.1144 H 1 ****1 0.0642 17 H 1.3156 -1.9988 0.0942 H 1 ****1 0.0684 18 H 1.0211 2.1865 -0.2528 H 1 ****1 0.0684 19 H 3.2276 2.3453 -0.2148 H 1 ****1 0.1397 20 H 5.7222 1.6266 -0.1896 H 1 ****1 0.0869 21 H 5.7195 -0.9191 -0.0508 H 1 ****1 0.1705 22 H 3.3863 -1.8297 0.0109 H 1 ****1 0.1603 @BOND 1 1 2 ar 2 2 3 ar 3 2 12 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 2 15 12 14 2 16 1 15 1 17 3 16 1 18 4 17 1 19 6 18 1 20 8 19 1 21 9 20 1 22 10 21 1 23 11 22 1 @MOLECULE DC-LH-0000020 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8245 1.1534 0.1205 C.ar 1 ****1 -0.0381 2 C2 -1.4523 -0.0863 -0.0378 C.ar 1 ****1 0.0522 3 C3 -0.6725 -1.2331 -0.2237 C.ar 1 ****1 -0.0381 4 C4 0.7258 -1.1444 -0.2535 C.ar 1 ****1 0.0114 5 C5 1.3402 0.0982 -0.0944 C.ar 1 ****1 0.2144 6 C6 0.5730 1.2484 0.0941 C.ar 1 ****1 0.0114 7 N1 2.8061 0.2009 -0.1234 N.ar 1 ****1 -0.1496 8 C7 3.5925 1.3088 0.2109 C.ar 1 ****1 0.1947 9 C8 4.9010 0.9539 0.0340 C.ar 1 ****1 0.0708 10 N2 4.8904 -0.3443 -0.4006 N.ar 1 ****1 -0.3092 11 C9 3.6343 -0.7942 -0.4965 C.ar 1 ****1 0.2511 12 C10 -2.8835 -0.1817 -0.0092 C.1 1 ****1 0.0992 13 N3 -4.0397 -0.2615 0.0131 N.1 1 ****1 -0.1909 14 H -1.3939 2.0031 0.2576 H 1 ****1 0.0632 15 H -1.1303 -2.1507 -0.3398 H 1 ****1 0.0632 16 H 1.2973 -1.9925 -0.3923 H 1 ****1 0.0684 17 H 1.0328 2.1645 0.2135 H 1 ****1 0.0684 18 H 3.2477 2.2268 0.5324 H 1 ****1 0.1397 19 H 5.7306 1.5460 0.1958 H 1 ****1 0.0869 20 H 5.6939 -0.8723 -0.6126 H 1 ****1 0.1705 21 H 3.3496 -1.7378 -0.8025 H 1 ****1 0.1603 @BOND 1 1 2 ar 2 2 3 ar 3 2 12 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 3 15 1 14 1 16 3 15 1 17 4 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 @MOLECULE DC-LH-0000021 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0524 1.3071 0.0875 C.ar 1 ****1 -0.0415 2 C2 -0.7277 0.0876 0.2272 C.ar 1 ****1 0.0594 3 C3 -0.0034 -1.1094 0.1239 C.ar 1 ****1 -0.0415 4 C4 1.3726 -1.0934 -0.1074 C.ar 1 ****1 0.0110 5 C5 2.0338 0.1256 -0.2363 C.ar 1 ****1 0.2144 6 C6 1.3300 1.3282 -0.1455 C.ar 1 ****1 0.0110 7 N1 3.4865 0.1357 -0.4543 N.ar 1 ****1 -0.1496 8 C7 4.3271 1.2456 -0.5773 C.ar 1 ****1 0.1947 9 C8 5.6008 0.7795 -0.7512 C.ar 1 ****1 0.0708 10 N2 5.5158 -0.5864 -0.7359 N.ar 1 ****1 -0.3092 11 C9 4.2474 -0.9711 -0.5609 C.ar 1 ****1 0.2511 12 C10 -2.1984 0.0889 0.4946 C.2 1 ****1 0.3389 13 O1 -2.6182 -1.1947 0.5716 O.3 1 ****1 -0.4645 14 O2 -2.8637 1.0959 0.6200 O.2 1 ****1 -0.2450 15 C11 -4.0037 -1.3774 0.8640 C.3 1 ****1 0.0820 16 H -0.5751 2.1943 0.1566 H 1 ****1 0.0628 17 H -0.4939 -2.0123 0.2202 H 1 ****1 0.0628 18 H 1.8970 -1.9791 -0.1825 H 1 ****1 0.0684 19 H 1.8248 2.2279 -0.2495 H 1 ****1 0.0684 20 H 4.0391 2.2360 -0.5430 H 1 ****1 0.1397 21 H 6.4558 1.3450 -0.8703 H 1 ****1 0.0869 22 H 6.2800 -1.1985 -0.8391 H 1 ****1 0.1705 23 H 3.9101 -1.9454 -0.5153 H 1 ****1 0.1603 24 H -4.2255 -2.4235 0.9012 H 1 ****1 0.0661 25 H -4.5935 -0.9147 0.1004 H 1 ****1 0.0661 26 H -4.2306 -0.9309 1.8095 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 12 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 1 15 12 14 2 16 13 15 1 17 1 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 15 24 1 26 15 25 1 27 15 26 1 @MOLECULE DC-LH-0000022 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2183 1.3370 0.0022 C.ar 1 ****1 -0.0415 2 C2 -0.8764 0.1017 -0.0040 C.ar 1 ****1 0.0594 3 C3 -0.1279 -1.0824 -0.0406 C.ar 1 ****1 -0.0415 4 C4 1.2690 -1.0349 -0.0794 C.ar 1 ****1 0.0110 5 C5 1.9130 0.2026 -0.0700 C.ar 1 ****1 0.2144 6 C6 1.1784 1.3885 -0.0287 C.ar 1 ****1 0.0110 7 N1 3.3797 0.2647 -0.0961 N.ar 1 ****1 -0.1496 8 C7 4.1865 1.4060 -0.0553 C.ar 1 ****1 0.1947 9 C8 5.4877 0.9917 -0.0978 C.ar 1 ****1 0.0708 10 N2 5.4527 -0.3749 -0.1650 N.ar 1 ****1 -0.3092 11 C9 4.1881 -0.8102 -0.1626 C.ar 1 ****1 0.2511 12 C10 -2.3513 0.0040 0.0501 C.2 1 ****1 0.3392 13 O1 -2.8980 1.0968 -0.5273 O.3 1 ****1 -0.4614 14 O2 -2.9366 -0.9649 0.5049 O.2 1 ****1 -0.2450 15 C11 -4.3319 1.1127 -0.5918 C.3 1 ****1 0.0900 16 C12 -4.8223 0.2887 -1.7682 C.3 1 ****1 -0.0306 17 H -0.7653 2.2116 0.0297 H 1 ****1 0.0628 18 H -0.6104 -1.9947 -0.0388 H 1 ****1 0.0628 19 H 1.8187 -1.9076 -0.1147 H 1 ****1 0.0684 20 H 1.6639 2.2991 -0.0211 H 1 ****1 0.0684 21 H 3.8588 2.3832 -0.0028 H 1 ****1 0.1397 22 H 6.3288 1.5895 -0.0823 H 1 ****1 0.0869 23 H 6.2465 -0.9556 -0.2090 H 1 ****1 0.1705 24 H 3.8853 -1.7959 -0.2044 H 1 ****1 0.1603 25 H -4.6678 2.1223 -0.7051 H 1 ****1 0.0695 26 H -4.7228 0.6921 0.3111 H 1 ****1 0.0695 27 H -4.4371 0.7007 -2.6775 H 1 ****1 0.0262 28 H -5.8919 0.3052 -1.7941 H 1 ****1 0.0262 29 H -4.4836 -0.7208 -1.6625 H 1 ****1 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 2 12 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 7 ar 14 12 13 1 15 12 14 2 16 13 15 1 17 15 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 @MOLECULE DC-LH-0000023 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2573 -1.1763 0.0620 C.ar 1 ****1 0.2532 2 N1 -0.7052 -2.5010 0.0487 N.ar 1 ****1 -0.1435 3 C2 0.0855 -3.6160 -0.1901 C.ar 1 ****1 0.1952 4 C3 -0.7422 -4.7024 -0.1116 C.ar 1 ****1 0.0708 5 N2 -1.9982 -4.2172 0.1698 N.ar 1 ****1 -0.3092 6 C4 -1.9707 -2.8809 0.2661 C.ar 1 ****1 0.2516 7 C5 -1.0530 -0.0719 0.3054 C.ar 1 ****1 0.0181 8 C6 -0.3257 1.1576 0.2553 C.ar 1 ****1 -0.0482 9 C7 1.0054 0.9572 -0.0251 C.ar 1 ****1 -0.0181 10 S1 1.3682 -0.6982 -0.2242 S.2 1 ****1 -0.0284 11 H 1.0983 -3.6242 -0.3881 H 1 ****1 0.1397 12 H -0.4765 -5.6916 -0.2384 H 1 ****1 0.0869 13 H -2.8029 -4.7727 0.2841 H 1 ****1 0.1705 14 H -2.7718 -2.2627 0.4691 H 1 ****1 0.1603 15 H -2.0644 -0.1293 0.5022 H 1 ****1 0.0689 16 H -0.7494 2.0857 0.4112 H 1 ****1 0.0625 17 H 1.7006 1.7157 -0.1054 H 1 ****1 0.0695 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 1 ar 12 3 11 1 13 4 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 9 17 1 @MOLECULE DC-LH-0000024 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2581 -1.1293 0.0446 C.ar 1 ****1 0.2214 2 N1 -0.6883 -2.4552 0.0251 N.ar 1 ****1 -0.1491 3 C2 0.1005 -3.5616 -0.2550 C.ar 1 ****1 0.1947 4 C3 -0.7166 -4.6555 -0.1647 C.ar 1 ****1 0.0708 5 N2 -1.9653 -4.1838 0.1644 N.ar 1 ****1 -0.3092 6 C4 -1.9442 -2.8489 0.2787 C.ar 1 ****1 0.2512 7 C5 -1.1017 -0.0151 0.3448 C.ar 1 ****1 0.0173 8 C6 -0.4265 1.1871 0.2955 C.ar 1 ****1 -0.0179 9 S1 1.2186 0.9811 -0.1111 S.2 1 ****1 -0.0983 10 C7 1.0314 -0.7182 -0.2217 C.ar 1 ****1 0.0475 11 H 1.1062 -3.5599 -0.4863 H 1 ****1 0.1397 12 H -0.4483 -5.6408 -0.3141 H 1 ****1 0.0869 13 H -2.7619 -4.7468 0.2972 H 1 ****1 0.1705 14 H -2.7427 -2.2400 0.5166 H 1 ****1 0.1603 15 H -2.1045 -0.1004 0.5732 H 1 ****1 0.0689 16 H -0.8643 2.1028 0.4824 H 1 ****1 0.0695 17 H 1.7998 -1.3640 -0.4615 H 1 ****1 0.0760 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 1 ar 12 3 11 1 13 4 12 1 14 5 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 10 17 1 @MOLECULE DC-LH-0000025 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3295 0.1083 -0.0496 C.ar 1 ****1 0.3112 2 N1 -2.7844 0.1317 -0.1135 N.ar 1 ****1 -0.1328 3 C2 -3.5995 -0.9792 0.0937 C.ar 1 ****1 0.1962 4 C3 -4.8914 -0.5614 -0.0494 C.ar 1 ****1 0.0708 5 N2 -4.8316 0.7806 -0.3382 N.ar 1 ****1 -0.3092 6 C4 -3.5574 1.1924 -0.3756 C.ar 1 ****1 0.2524 7 C5 -0.6040 1.2686 -0.2639 C.ar 1 ****1 0.0312 8 C6 0.7855 1.1842 -0.1901 C.ar 1 ****1 -0.0524 9 C7 1.3845 -0.0397 0.0907 C.ar 1 ****1 -0.0432 10 C8 0.5675 -1.1399 0.2889 C.ar 1 ****1 0.0341 11 N3 -0.7814 -1.0908 0.2247 N.ar 1 ****1 -0.1946 12 H -3.2858 -1.9374 0.3139 H 1 ****1 0.1398 13 H -5.7424 -1.1381 0.0412 H 1 ****1 0.0869 14 H -5.6138 1.3574 -0.4952 H 1 ****1 0.1705 15 H -3.2314 2.1519 -0.5708 H 1 ****1 0.1604 16 H -1.0750 2.1632 -0.4707 H 1 ****1 0.0701 17 H 1.3659 2.0238 -0.3428 H 1 ****1 0.0621 18 H 2.4112 -0.1253 0.1497 H 1 ****1 0.0633 19 H 1.0131 -2.0471 0.4971 H 1 ****1 0.0832 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 1 ar 13 3 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 @MOLECULE DC-LH-0000026 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1297 -0.6164 0.1537 C.ar 1 ****1 0.4151 2 N1 2.3825 -1.3134 0.2608 N.ar 1 ****1 -0.1154 3 C2 3.6072 -0.7939 0.6344 C.ar 1 ****1 0.1978 4 C3 4.4979 -1.8296 0.5896 C.ar 1 ****1 0.0709 5 N2 3.7849 -2.9383 0.1913 N.ar 1 ****1 -0.3091 6 C4 2.4988 -2.6161 -0.0066 C.ar 1 ****1 0.2538 7 N3 0.0752 -1.3465 -0.2301 N.ar 1 ****1 -0.1757 8 C5 -1.0874 -0.6707 -0.3230 C.ar 1 ****1 0.0372 9 C6 -1.2083 0.6729 -0.0489 C.ar 1 ****1 -0.0250 10 C7 -0.0516 1.3116 0.3359 C.ar 1 ****1 0.0372 11 N4 1.1374 0.6886 0.4463 N.ar 1 ****1 -0.1757 12 H 3.8096 0.1837 0.8959 H 1 ****1 0.1398 13 H 5.5051 -1.7888 0.8104 H 1 ****1 0.0869 14 H 4.1650 -3.8382 0.0694 H 1 ****1 0.1705 15 H 1.7441 -3.2524 -0.3077 H 1 ****1 0.1604 16 H -1.9314 -1.1878 -0.6150 H 1 ****1 0.0833 17 H -2.1094 1.1697 -0.1269 H 1 ****1 0.0648 18 H -0.0976 2.3199 0.5509 H 1 ****1 0.0833 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 1 ar 13 3 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 8 16 1 18 9 17 1 19 10 18 1 @MOLECULE DC-LH-0000027 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3348 -0.0842 -0.0988 C.ar 1 ****1 0.2145 2 N1 -2.8004 -0.1827 -0.1626 N.ar 1 ****1 -0.1496 3 C2 -3.5972 -1.2914 0.1421 C.ar 1 ****1 0.1947 4 C3 -4.9002 -0.9310 -0.0613 C.ar 1 ****1 0.0708 5 N2 -4.8763 0.3716 -0.4820 N.ar 1 ****1 -0.3092 6 C4 -3.6169 0.8186 -0.5443 C.ar 1 ****1 0.2511 7 C5 -0.7134 1.1560 -0.2533 C.ar 1 ****1 0.0116 8 C6 0.6828 1.2398 -0.1910 C.ar 1 ****1 -0.0372 9 C7 1.4433 0.0913 0.0226 C.ar 1 ****1 0.0414 10 C8 0.8186 -1.1447 0.1765 C.ar 1 ****1 -0.0372 11 C9 -0.5767 -1.2363 0.1173 C.ar 1 ****1 0.0116 12 Cl1 3.1553 0.2006 0.0968 Cl 1 ****1 -0.0835 13 H -3.2623 -2.2136 0.4623 H 1 ****1 0.1397 14 H -5.7349 -1.5224 0.0749 H 1 ****1 0.0869 15 H -5.6732 0.9041 -0.7069 H 1 ****1 0.1705 16 H -3.3225 1.7643 -0.8339 H 1 ****1 0.1603 17 H -1.2787 2.0047 -0.4122 H 1 ****1 0.0684 18 H 1.1496 2.1533 -0.3034 H 1 ****1 0.0634 19 H 1.3849 -1.9929 0.3342 H 1 ****1 0.0634 20 H -1.0424 -2.1500 0.2327 H 1 ****1 0.0684 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 3 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 10 19 1 21 11 20 1 @MOLECULE DC-LH-0000028 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3338 -0.0848 -0.0979 C.ar 1 ****1 0.2144 2 N1 -2.7994 -0.1834 -0.1580 N.ar 1 ****1 -0.1496 3 C2 -3.5953 -1.2900 0.1549 C.ar 1 ****1 0.1947 4 C3 -4.8986 -0.9304 -0.0483 C.ar 1 ****1 0.0708 5 N2 -4.8751 0.3696 -0.4774 N.ar 1 ****1 -0.3092 6 C4 -3.6156 0.8158 -0.5447 C.ar 1 ****1 0.2511 7 C5 -0.7146 1.1580 -0.2383 C.ar 1 ****1 0.0112 8 C6 0.6811 1.2429 -0.1799 C.ar 1 ****1 -0.0415 9 C7 1.4419 0.0912 0.0157 C.ar 1 ****1 0.0183 10 C8 0.8200 -1.1480 0.1558 C.ar 1 ****1 -0.0415 11 C9 -0.5750 -1.2391 0.1005 C.ar 1 ****1 0.0112 12 Br1 3.3247 0.2115 0.0923 Br 1 ****1 -0.0503 13 H -3.2600 -2.2103 0.4800 H 1 ****1 0.1397 14 H -5.7331 -1.5207 0.0934 H 1 ****1 0.0869 15 H -5.6723 0.9009 -0.7042 H 1 ****1 0.1705 16 H -3.3213 1.7595 -0.8409 H 1 ****1 0.1603 17 H -1.2816 2.0079 -0.3841 H 1 ****1 0.0684 18 H 1.1472 2.1580 -0.2817 H 1 ****1 0.0631 19 H 1.3879 -1.9976 0.3001 H 1 ****1 0.0631 20 H -1.0400 -2.1544 0.2059 H 1 ****1 0.0684 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 3 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 10 19 1 21 11 20 1 @MOLECULE DC-LH-0000029 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3939 -0.0799 -0.0608 C.ar 1 ****1 0.2144 2 N1 -2.8629 -0.1725 -0.0775 N.ar 1 ****1 -0.1496 3 C2 -3.6501 -1.3289 -0.0492 C.ar 1 ****1 0.1947 4 C3 -4.9601 -0.9382 -0.0790 C.ar 1 ****1 0.0708 5 N2 -4.9507 0.4293 -0.1251 N.ar 1 ****1 -0.3092 6 C4 -3.6937 0.8875 -0.1263 C.ar 1 ****1 0.2511 7 C5 -0.7756 1.1687 -0.0934 C.ar 1 ****1 0.0109 8 C6 0.6220 1.2454 -0.0811 C.ar 1 ****1 -0.0434 9 C7 1.4044 0.0838 -0.0281 C.ar 1 ****1 0.0369 10 C8 0.7726 -1.1641 -0.0051 C.ar 1 ****1 -0.0434 11 C9 -0.6276 -1.2466 -0.0187 C.ar 1 ****1 0.0109 12 C10 2.8836 0.2372 -0.0382 C.2 1 ****1 0.2415 13 N3 3.6398 -0.7999 0.4258 N.am 1 ****1 -0.3253 14 O1 3.4019 1.2756 -0.4261 O.2 1 ****1 -0.2704 15 H -3.3045 -2.3007 -0.0124 H 1 ****1 0.1397 16 H -5.7897 -1.5519 -0.0688 H 1 ****1 0.0869 17 H -5.7552 0.9960 -0.1533 H 1 ****1 0.1705 18 H -3.4099 1.8792 -0.1588 H 1 ****1 0.1603 19 H -1.3436 2.0297 -0.1263 H 1 ****1 0.0684 20 H 1.0820 2.1687 -0.1115 H 1 ****1 0.0627 21 H 1.3384 -2.0268 0.0220 H 1 ****1 0.0627 22 H -1.0910 -2.1685 0.0023 H 1 ****1 0.0684 23 H 3.2043 -1.6274 0.7337 H 1 ****1 0.1453 24 H 4.6207 -0.7204 0.4527 H 1 ****1 0.1453 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 8 20 1 22 10 21 1 23 11 22 1 24 13 23 1 25 13 24 1 @MOLECULE DC-LH-0000030 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7871 -0.1648 -0.0317 C.ar 1 ****1 0.2144 2 N1 -3.2602 -0.1766 -0.0405 N.ar 1 ****1 -0.1496 3 C2 -4.1085 -1.2404 -0.3679 C.ar 1 ****1 0.1947 4 C3 -5.3961 -0.7972 -0.2411 C.ar 1 ****1 0.0708 5 N2 -5.3137 0.5097 0.1557 N.ar 1 ****1 -0.3092 6 C4 -4.0338 0.8812 0.2748 C.ar 1 ****1 0.2511 7 C5 -1.1038 0.9992 0.3173 C.ar 1 ****1 0.0109 8 C6 0.2966 1.0058 0.3093 C.ar 1 ****1 -0.0434 9 C7 1.0170 -0.1460 -0.0341 C.ar 1 ****1 0.0371 10 C8 0.3215 -1.3078 -0.3860 C.ar 1 ****1 -0.0434 11 C9 -1.0819 -1.3182 -0.3837 C.ar 1 ****1 0.0109 12 C10 2.5036 -0.0622 -0.0713 C.2 1 ****1 0.2438 13 N3 3.1983 -1.2266 0.1775 N.am 1 ****1 -0.3144 14 O1 3.0349 1.0179 -0.2925 O.2 1 ****1 -0.2702 15 C11 4.6421 -1.2181 0.2244 C.3 1 ****1 0.0004 16 H -3.8154 -2.1879 -0.6533 H 1 ****1 0.1397 17 H -6.2574 -1.3398 -0.4108 H 1 ****1 0.0869 18 H -6.0869 1.0941 0.3290 H 1 ****1 0.1705 19 H -3.6976 1.8147 0.5586 H 1 ****1 0.1603 20 H -1.6261 1.8497 0.5796 H 1 ****1 0.0684 21 H 0.8039 1.8690 0.5593 H 1 ****1 0.0627 22 H 0.8419 -2.1596 -0.6480 H 1 ****1 0.0627 23 H -1.5924 -2.1771 -0.6418 H 1 ****1 0.0684 24 H 2.7083 -2.0678 0.3239 H 1 ****1 0.1487 25 H 4.9990 -0.2256 0.0443 H 1 ****1 0.0426 26 H 5.0272 -1.8772 -0.5254 H 1 ****1 0.0426 27 H 4.9695 -1.5453 1.1891 H 1 ****1 0.0426 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 13 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @MOLECULE DC-LH-0000031 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1424 0.1389 0.1305 C.ar 1 ****1 0.2144 2 N1 -3.6109 0.1630 0.0656 N.ar 1 ****1 -0.1496 3 C2 -4.4339 1.2555 -0.2283 C.ar 1 ****1 0.1947 4 C3 -5.7282 0.8201 -0.1883 C.ar 1 ****1 0.0708 5 N2 -5.6742 -0.5104 0.1278 N.ar 1 ****1 -0.3092 6 C4 -4.4046 -0.9031 0.2846 C.ar 1 ****1 0.2511 7 C5 -1.4302 1.3065 -0.1490 C.ar 1 ****1 0.0109 8 C6 -0.0325 1.2997 -0.0990 C.ar 1 ****1 -0.0434 9 C7 0.6537 0.1267 0.2267 C.ar 1 ****1 0.0371 10 C8 -0.0723 -1.0369 0.5181 C.ar 1 ****1 -0.0434 11 C9 -1.4725 -1.0367 0.4653 C.ar 1 ****1 0.0109 12 C10 2.1406 0.0808 0.3188 C.2 1 ****1 0.2441 13 N3 2.8308 0.9656 -0.4822 N.am 1 ****1 -0.3116 14 O1 2.6666 -0.7299 1.0644 O.2 1 ****1 -0.2702 15 C11 4.2800 0.9907 -0.5157 C.3 1 ****1 0.0091 16 C12 4.8407 0.0194 -1.5391 C.3 1 ****1 -0.0495 17 H -4.1202 2.2161 -0.4374 H 1 ****1 0.1397 18 H -6.5764 1.3817 -0.3616 H 1 ****1 0.0869 19 H -6.4592 -1.0963 0.2260 H 1 ****1 0.1705 20 H -4.0893 -1.8546 0.5299 H 1 ****1 0.1603 21 H -1.9343 2.1736 -0.3921 H 1 ****1 0.0684 22 H 0.4937 2.1636 -0.3033 H 1 ****1 0.0627 23 H 0.4294 -1.9017 0.7739 H 1 ****1 0.0627 24 H -2.0023 -1.8979 0.6722 H 1 ****1 0.0684 25 H 2.3269 1.5963 -1.0456 H 1 ****1 0.1490 26 H 4.6528 0.7267 0.4519 H 1 ****1 0.0459 27 H 4.5877 1.9774 -0.7923 H 1 ****1 0.0459 28 H 4.5460 -0.9770 -1.2839 H 1 ****1 0.0245 29 H 5.9086 0.0850 -1.5453 H 1 ****1 0.0245 30 H 4.4625 0.2658 -2.5092 H 1 ****1 0.0245 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 13 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @MOLECULE DC-LH-0000032 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0187 0.1296 0.0585 C.ar 1 ****1 0.2144 2 N1 -3.4820 0.0004 0.1112 N.ar 1 ****1 -0.1496 3 C2 -4.4392 0.9850 -0.1543 C.ar 1 ****1 0.1947 4 C3 -5.6715 0.4164 0.0081 C.ar 1 ****1 0.0708 5 N2 -5.4485 -0.8860 0.3642 N.ar 1 ****1 -0.3092 6 C4 -4.1357 -1.1355 0.4229 C.ar 1 ****1 0.2511 7 C5 -1.4481 1.3544 -0.2928 C.ar 1 ****1 0.0109 8 C6 -0.0553 1.4763 -0.3740 C.ar 1 ****1 -0.0434 9 C7 0.7624 0.3752 -0.0966 C.ar 1 ****1 0.0371 10 C8 0.1762 -0.8466 0.2574 C.ar 1 ****1 -0.0434 11 C9 -1.2136 -0.9725 0.3414 C.ar 1 ****1 0.0109 12 C10 2.2436 0.4324 -0.1982 C.2 1 ****1 0.2441 13 N3 2.8318 1.6479 0.0529 N.am 1 ****1 -0.3114 14 O1 2.8634 -0.5906 -0.4733 O.2 1 ****1 -0.2702 15 C11 4.2636 1.8421 -0.0647 C.3 1 ****1 0.0116 16 C12 4.6588 2.2685 -1.4750 C.3 1 ****1 -0.0402 17 C13 4.0043 3.5814 -1.8836 C.3 1 ****1 -0.0639 18 H -4.2496 1.9630 -0.4238 H 1 ****1 0.1397 19 H -6.5870 0.8771 -0.1135 H 1 ****1 0.0869 20 H -6.1547 -1.5461 0.5509 H 1 ****1 0.1705 21 H -3.7001 -2.0394 0.6646 H 1 ****1 0.1603 22 H -2.0511 2.1678 -0.4921 H 1 ****1 0.0684 23 H 0.3684 2.3793 -0.6388 H 1 ****1 0.0627 24 H 0.7762 -1.6620 0.4581 H 1 ****1 0.0627 25 H -1.6395 -1.8732 0.6103 H 1 ****1 0.0684 26 H 2.2657 2.4078 0.3199 H 1 ****1 0.1490 27 H 4.7591 0.9238 0.1721 H 1 ****1 0.0462 28 H 4.5527 2.6182 0.6129 H 1 ****1 0.0462 29 H 4.3590 1.5054 -2.1625 H 1 ****1 0.0278 30 H 5.7191 2.4114 -1.4900 H 1 ****1 0.0278 31 H 2.9404 3.4668 -1.8772 H 1 ****1 0.0230 32 H 4.3280 3.8504 -2.8674 H 1 ****1 0.0230 33 H 4.2844 4.3496 -1.1935 H 1 ****1 0.0230 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 11 25 1 27 13 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 @MOLECULE DC-LH-0000033 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8034 -0.2330 -0.1816 C.ar 1 ****1 0.2144 2 N1 -4.2624 -0.2875 -0.3485 N.ar 1 ****1 -0.1496 3 C2 -5.0717 0.5795 -1.0905 C.ar 1 ****1 0.1947 4 C3 -6.3633 0.1542 -0.9559 C.ar 1 ****1 0.0708 5 N2 -6.3208 -0.9483 -0.1462 N.ar 1 ****1 -0.3092 6 C4 -5.0613 -1.2104 0.2206 C.ar 1 ****1 0.2511 7 C5 -2.0830 0.7814 -0.8123 C.ar 1 ****1 0.0109 8 C6 -0.6981 0.8570 -0.6394 C.ar 1 ****1 -0.0434 9 C7 -0.0328 -0.0867 0.1534 C.ar 1 ****1 0.0371 10 C8 -0.7659 -1.0978 0.7841 C.ar 1 ****1 -0.0434 11 C9 -2.1533 -1.1772 0.6141 C.ar 1 ****1 0.0109 12 C10 1.4353 -0.0087 0.3791 C.2 1 ****1 0.2443 13 N3 2.1588 0.5425 -0.6494 N.am 1 ****1 -0.3090 14 O1 1.9178 -0.4363 1.4211 O.2 1 ****1 -0.2702 15 C11 3.5946 0.7175 -0.5774 C.3 1 ****1 0.0178 16 C12 4.1352 1.3717 -1.8465 C.3 1 ****1 -0.0469 17 C13 3.5400 2.7519 -2.0981 C.3 1 ****1 -0.0469 18 H -4.7514 1.3925 -1.6396 H 1 ****1 0.1397 19 H -7.2027 0.5793 -1.3799 H 1 ****1 0.0869 20 H -7.1065 -1.4744 0.1277 H 1 ****1 0.1705 21 H -4.7557 -1.9836 0.8320 H 1 ****1 0.1603 22 H -2.5703 1.4728 -1.4036 H 1 ****1 0.0684 23 H -0.1635 1.6114 -1.0979 H 1 ****1 0.0627 24 H -0.2813 -1.7889 1.3779 H 1 ****1 0.0627 25 H -2.6913 -1.9283 1.0739 H 1 ****1 0.0684 26 H 1.6853 0.8286 -1.4637 H 1 ****1 0.1493 27 H 3.9538 0.1131 0.2293 H 1 ****1 0.0493 28 H 3.3448 1.8958 -2.3420 H 1 ****1 0.0247 29 H 4.5264 0.6180 -2.4975 H 1 ****1 0.0247 30 H 4.9132 2.0599 -1.5894 H 1 ****1 0.0247 31 H 2.7602 2.6357 -2.8214 H 1 ****1 0.0247 32 H 4.4803 2.8476 -2.5997 H 1 ****1 0.0247 33 H 3.3566 3.6293 -1.5137 H 1 ****1 0.0247 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 15 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 11 25 1 27 13 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 @MOLECULE DC-LH-0000034 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9933 -0.0534 0.1841 C.ar 1 ****1 0.2144 2 N1 -3.4620 -0.1171 0.1601 N.ar 1 ****1 -0.1496 3 C2 -4.2780 -1.1994 0.5060 C.ar 1 ****1 0.1947 4 C3 -5.5763 -0.8113 0.3269 C.ar 1 ****1 0.0708 5 N2 -5.5313 0.4821 -0.1179 N.ar 1 ****1 -0.3092 6 C4 -4.2637 0.8976 -0.2180 C.ar 1 ****1 0.2511 7 C5 -1.3416 1.1298 -0.1612 C.ar 1 ****1 0.0109 8 C6 0.0568 1.1767 -0.1376 C.ar 1 ****1 -0.0434 9 C7 0.8016 0.0521 0.2401 C.ar 1 ****1 0.0371 10 C8 0.1373 -1.1344 0.5695 C.ar 1 ****1 -0.0434 11 C9 -1.2619 -1.1863 0.5465 C.ar 1 ****1 0.0109 12 C10 2.2860 0.1566 0.2417 C.2 1 ****1 0.2443 13 N3 2.9475 -0.6387 1.1571 N.am 1 ****1 -0.3085 14 O1 2.8303 0.9421 -0.5231 O.2 1 ****1 -0.2702 15 C11 4.3690 -0.6184 1.2878 C.3 1 ****1 0.0235 16 C12 5.2195 -1.5588 0.4813 C.3 1 ****1 -0.0328 17 C13 5.0828 -1.7586 1.9619 C.3 1 ****1 -0.0328 18 H -3.9579 -2.1232 0.8363 H 1 ****1 0.1397 19 H -6.4213 -1.3798 0.4938 H 1 ****1 0.0869 20 H -6.3205 1.0296 -0.3338 H 1 ****1 0.1705 21 H -3.9541 1.8314 -0.5300 H 1 ****1 0.1603 22 H -1.8859 1.9638 -0.4319 H 1 ****1 0.0684 23 H 0.5438 2.0477 -0.4008 H 1 ****1 0.0627 24 H 0.6795 -1.9730 0.8300 H 1 ****1 0.0627 25 H -1.7513 -2.0597 0.7967 H 1 ****1 0.0684 26 H 2.4231 -1.2373 1.7367 H 1 ****1 0.1493 27 H 4.3351 0.4423 1.4245 H 1 ****1 0.0498 28 H 6.1482 -1.2212 0.0708 H 1 ****1 0.0284 29 H 5.0598 -2.1707 -0.3819 H 1 ****1 0.0284 30 H 5.9137 -1.5630 2.6070 H 1 ****1 0.0284 31 H 4.7853 -2.5711 2.5913 H 1 ****1 0.0284 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 17 15 1 20 3 18 1 21 4 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 8 23 1 26 10 24 1 27 11 25 1 28 13 26 1 29 15 27 1 30 16 28 1 31 16 29 1 32 17 30 1 33 17 31 1 @MOLECULE DC-LH-0000035 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1686 -0.2724 0.1987 C.ar 1 ****1 0.2144 2 N1 -4.6388 -0.3365 0.2229 N.ar 1 ****1 -0.1496 3 C2 -5.4474 -1.4605 0.4245 C.ar 1 ****1 0.1947 4 C3 -6.7501 -1.0454 0.3743 C.ar 1 ****1 0.0708 5 N2 -6.7149 0.3015 0.1341 N.ar 1 ****1 -0.3092 6 C4 -5.4499 0.7222 0.0321 C.ar 1 ****1 0.2511 7 C5 -2.5362 0.9535 -0.0172 C.ar 1 ****1 0.0109 8 C6 -1.1380 1.0179 -0.0796 C.ar 1 ****1 -0.0434 9 C7 -0.3713 -0.1422 0.0732 C.ar 1 ****1 0.0371 10 C8 -1.0181 -1.3643 0.3053 C.ar 1 ****1 -0.0434 11 C9 -2.4164 -1.4325 0.3750 C.ar 1 ****1 0.0109 12 C10 1.1123 -0.1403 -0.0767 C.2 1 ****1 0.2441 13 N3 1.7629 1.0229 0.2645 N.am 1 ****1 -0.3111 14 O1 1.6756 -1.1460 -0.4812 O.2 1 ****1 -0.2702 15 C11 3.1977 1.1451 0.1197 C.3 1 ****1 0.0147 16 C12 3.6248 2.5067 0.5696 C.3 1 ****1 -0.0254 17 C13 3.0876 3.7491 -0.1005 C.3 1 ****1 -0.0485 18 C14 4.5222 3.3501 -0.3012 C.3 1 ****1 -0.0485 19 H -5.1207 -2.4266 0.5824 H 1 ****1 0.1397 20 H -7.5913 -1.6311 0.4936 H 1 ****1 0.0869 21 H -7.5081 0.8784 0.0486 H 1 ****1 0.1705 22 H -5.1472 1.6900 -0.1596 H 1 ****1 0.1603 23 H -3.0982 1.8115 -0.1307 H 1 ****1 0.0684 24 H -0.6718 1.9247 -0.2390 H 1 ****1 0.0627 25 H -0.4585 -2.2229 0.4262 H 1 ****1 0.0627 26 H -2.8850 -2.3342 0.5552 H 1 ****1 0.0684 27 H 1.2444 1.7840 0.6125 H 1 ****1 0.1490 28 H 3.4666 1.0069 -0.9067 H 1 ****1 0.0465 29 H 3.6833 0.4013 0.7162 H 1 ****1 0.0465 30 H 3.6600 2.1472 1.5767 H 1 ****1 0.0316 31 H 2.8495 4.6123 0.4853 H 1 ****1 0.0269 32 H 2.2641 3.9622 -0.7496 H 1 ****1 0.0269 33 H 5.3051 3.9298 0.1414 H 1 ****1 0.0269 34 H 5.1419 3.1621 -1.1531 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 16 15 1 18 16 17 1 19 17 18 1 20 18 16 1 21 3 19 1 22 4 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 10 25 1 28 11 26 1 29 13 27 1 30 15 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 18 34 1 @MOLECULE DC-LH-0000036 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1447 -0.3209 0.0136 C.ar 1 ****1 0.2144 2 N1 -3.6132 -0.3798 0.1048 N.ar 1 ****1 -0.1496 3 C2 -4.5505 0.0460 -0.8433 C.ar 1 ****1 0.1947 4 C3 -5.7955 -0.1879 -0.3280 C.ar 1 ****1 0.0708 5 N2 -5.6003 -0.7510 0.9037 N.ar 1 ****1 -0.3092 6 C4 -4.2926 -0.8717 1.1597 C.ar 1 ****1 0.2511 7 C5 -1.5443 0.1760 -1.1447 C.ar 1 ****1 0.0109 8 C6 -0.1465 0.2381 -1.2350 C.ar 1 ****1 -0.0434 9 C7 0.6504 -0.1890 -0.1664 C.ar 1 ****1 0.0371 10 C8 0.0349 -0.6975 0.9848 C.ar 1 ****1 -0.0434 11 C9 -1.3616 -0.7604 1.0805 C.ar 1 ****1 0.0109 12 C10 2.1400 -0.1706 -0.2303 C.2 1 ****1 0.2443 13 N3 2.7026 0.8007 -1.0304 N.am 1 ****1 -0.3085 14 O1 2.7785 -0.9829 0.4230 O.2 1 ****1 -0.2702 15 C11 4.1397 0.9544 -1.1429 C.3 1 ****1 0.0234 16 C12 4.7414 1.8465 -0.0604 C.3 1 ****1 -0.0345 17 C13 6.0914 2.2740 -0.6356 C.3 1 ****1 -0.0513 18 C14 5.9820 2.1030 -2.1524 C.3 1 ****1 -0.0513 19 C15 4.5408 1.6890 -2.4173 C.3 1 ****1 -0.0345 20 H -4.3403 0.4612 -1.7644 H 1 ****1 0.1397 21 H -6.7009 0.0189 -0.7780 H 1 ****1 0.0869 22 H -6.3203 -1.0282 1.5152 H 1 ****1 0.1705 23 H -3.8768 -1.2716 2.0154 H 1 ****1 0.1603 24 H -2.1282 0.4970 -1.9328 H 1 ****1 0.0684 25 H 0.2970 0.6004 -2.0936 H 1 ****1 0.0627 26 H 0.6160 -1.0291 1.7704 H 1 ****1 0.0627 27 H -1.8076 -1.1296 1.9348 H 1 ****1 0.0684 28 H 2.1139 1.4050 -1.5380 H 1 ****1 0.1493 29 H 4.4909 -0.0550 -1.0914 H 1 ****1 0.0498 30 H 4.8726 1.3016 0.8511 H 1 ****1 0.0283 31 H 4.1150 2.6803 0.1791 H 1 ****1 0.0283 32 H 6.8728 1.6544 -0.2479 H 1 ****1 0.0266 33 H 6.3250 3.2845 -0.3728 H 1 ****1 0.0266 34 H 6.6564 1.3449 -2.4921 H 1 ****1 0.0266 35 H 6.2359 3.0040 -2.6709 H 1 ****1 0.0266 36 H 4.4791 1.0418 -3.2671 H 1 ****1 0.0283 37 H 3.9030 2.5196 -2.6370 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 15 1 22 3 20 1 23 4 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 10 26 1 29 11 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 @MOLECULE DC-LH-0000037 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7926 -0.6351 0.2846 C.ar 1 ****1 0.2144 2 N1 -3.1862 -1.0173 0.5060 N.ar 1 ****1 -0.1496 3 C2 -4.0598 -0.5204 1.4740 C.ar 1 ****1 0.1947 4 C3 -5.2458 -1.1846 1.3298 C.ar 1 ****1 0.0708 5 N2 -5.0775 -2.0493 0.2788 N.ar 1 ****1 -0.3092 6 C4 -3.8383 -1.9487 -0.2144 C.ar 1 ****1 0.2511 7 C5 -0.9237 -1.5446 -0.3135 C.ar 1 ****1 0.0109 8 C6 0.4191 -1.1953 -0.4711 C.ar 1 ****1 -0.0434 9 C7 0.8836 0.0638 -0.0615 C.ar 1 ****1 0.0371 10 C8 -0.0076 0.9705 0.5310 C.ar 1 ****1 -0.0434 11 C9 -1.3511 0.6181 0.7084 C.ar 1 ****1 0.0109 12 C10 2.3359 0.3586 -0.2136 C.2 1 ****1 0.2443 13 N3 2.6709 1.6784 -0.4059 N.am 1 ****1 -0.3085 14 O1 3.1411 -0.5651 -0.1754 O.2 1 ****1 -0.2702 15 C11 4.0582 2.0887 -0.6136 C.3 1 ****1 0.0234 16 C12 4.2703 3.5264 -0.1239 C.3 1 ****1 -0.0345 17 C13 3.6888 4.5753 -1.0714 C.3 1 ****1 -0.0514 18 C14 4.2004 4.3863 -2.4946 C.3 1 ****1 -0.0529 19 C15 3.9057 2.9802 -3.0051 C.3 1 ****1 -0.0514 20 C16 4.4876 1.9130 -2.0787 C.3 1 ****1 -0.0345 21 H -3.8495 0.2124 2.1696 H 1 ****1 0.1397 22 H -6.0980 -1.0602 1.8984 H 1 ****1 0.0869 23 H -5.7710 -2.6581 -0.0643 H 1 ****1 0.1705 24 H -3.4518 -2.4880 -1.0049 H 1 ****1 0.1603 25 H -1.2672 -2.4630 -0.6355 H 1 ****1 0.0684 26 H 1.0763 -1.8698 -0.8930 H 1 ****1 0.0627 27 H 0.3271 1.8978 0.8363 H 1 ****1 0.0627 28 H -2.0089 1.2801 1.1490 H 1 ****1 0.0684 29 H 1.9615 2.3610 -0.4035 H 1 ****1 0.1493 30 H 4.6867 1.4472 -0.0320 H 1 ****1 0.0498 31 H 5.3214 3.7012 -0.0263 H 1 ****1 0.0283 32 H 3.7591 3.6233 0.8112 H 1 ****1 0.0283 33 H 3.9697 5.5487 -0.7273 H 1 ****1 0.0266 34 H 2.6243 4.4670 -1.0800 H 1 ****1 0.0266 35 H 5.2580 4.5484 -2.5096 H 1 ****1 0.0265 36 H 3.7017 5.0884 -3.1296 H 1 ****1 0.0265 37 H 4.3352 2.8669 -3.9786 H 1 ****1 0.0266 38 H 2.8440 2.8517 -3.0392 H 1 ****1 0.0266 39 H 5.5552 1.9634 -2.1292 H 1 ****1 0.0283 40 H 4.1156 0.9658 -2.4092 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 15 1 23 3 21 1 24 4 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @MOLECULE DC-LH-0000038 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6339 0.1522 -0.3733 C.ar 1 ****1 0.2144 2 N1 -4.0897 0.0662 -0.4613 N.ar 1 ****1 -0.1496 3 C2 -4.8575 -0.9389 -1.0482 C.ar 1 ****1 0.1947 4 C3 -6.1702 -0.5828 -0.9006 C.ar 1 ****1 0.0708 5 N2 -6.1741 0.5988 -0.2044 N.ar 1 ****1 -0.3092 6 C4 -4.9227 0.9833 0.0660 C.ar 1 ****1 0.2511 7 C5 -2.0389 1.4037 -0.2274 C.ar 1 ****1 0.0109 8 C6 -0.6509 1.4858 -0.0626 C.ar 1 ****1 -0.0434 9 C7 0.1329 0.3221 -0.0480 C.ar 1 ****1 0.0371 10 C8 -0.4864 -0.9253 -0.2191 C.ar 1 ****1 -0.0434 11 C9 -1.8729 -1.0139 -0.3951 C.ar 1 ****1 0.0109 12 C10 1.5926 0.4292 0.2309 C.2 1 ****1 0.2443 13 N3 2.3924 -0.5598 -0.3045 N.am 1 ****1 -0.3072 14 O1 2.0125 1.3582 0.9065 O.2 1 ****1 -0.2702 15 C11 3.8236 -0.5653 -0.1101 C.3 1 ****1 0.0371 16 C12 4.4534 -1.7847 -0.7373 C.ar 1 ****1 -0.0303 17 C13 4.9023 -1.7557 -2.0666 C.ar 1 ****1 -0.0571 18 C14 5.4794 -2.8882 -2.6483 C.ar 1 ****1 -0.0615 19 C15 5.6019 -4.0661 -1.9143 C.ar 1 ****1 -0.0617 20 C16 5.1469 -4.1131 -0.5983 C.ar 1 ****1 -0.0615 21 C17 4.5743 -2.9803 -0.0129 C.ar 1 ****1 -0.0571 22 H -4.5021 -1.7918 -1.5079 H 1 ****1 0.1397 23 H -6.9939 -1.1006 -1.2447 H 1 ****1 0.0869 24 H -6.9835 1.0935 0.0589 H 1 ****1 0.1705 25 H -4.6449 1.8307 0.5854 H 1 ****1 0.1603 26 H -2.6146 2.2601 -0.2405 H 1 ****1 0.0684 27 H -0.2015 2.4081 0.0489 H 1 ****1 0.0627 28 H 0.0848 -1.7848 -0.2151 H 1 ****1 0.0627 29 H -2.3244 -1.9306 -0.5389 H 1 ****1 0.0684 30 H 1.9771 -1.2797 -0.8322 H 1 ****1 0.1493 31 H 4.0336 -0.5643 0.9391 H 1 ****1 0.0512 32 H 4.2329 0.3062 -0.5768 H 1 ****1 0.0512 33 H 4.8054 -0.8900 -2.6199 H 1 ****1 0.0621 34 H 5.8155 -2.8517 -3.6233 H 1 ****1 0.0618 35 H 6.0285 -4.9016 -2.3444 H 1 ****1 0.0618 36 H 5.2328 -4.9861 -0.0546 H 1 ****1 0.0618 37 H 4.2373 -3.0237 0.9615 H 1 ****1 0.0621 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 16 ar 24 3 22 1 25 4 23 1 26 5 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 10 28 1 31 11 29 1 32 13 30 1 33 15 31 1 34 15 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 @MOLECULE DC-LH-0000039 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8343 -0.2072 0.5011 C.ar 1 ****1 0.2144 2 N1 -4.2750 -0.4930 0.5758 N.ar 1 ****1 -0.1496 3 C2 -4.8949 -1.6597 1.0334 C.ar 1 ****1 0.1947 4 C3 -6.2460 -1.4722 0.9416 C.ar 1 ****1 0.0708 5 N2 -6.4252 -0.2148 0.4326 N.ar 1 ****1 -0.3092 6 C4 -5.2428 0.3706 0.2101 C.ar 1 ****1 0.2511 7 C5 -2.4013 1.0360 0.0510 C.ar 1 ****1 0.0109 8 C6 -1.0314 1.3122 0.0108 C.ar 1 ****1 -0.0434 9 C7 -0.0882 0.3598 0.4268 C.ar 1 ****1 0.0371 10 C8 -0.5346 -0.8972 0.8492 C.ar 1 ****1 -0.0434 11 C9 -1.9095 -1.1795 0.8905 C.ar 1 ****1 0.0109 12 C10 1.3493 0.7457 0.3595 C.2 1 ****1 0.2443 13 N3 2.2370 0.0699 1.1628 N.am 1 ****1 -0.3072 14 O1 1.6745 1.6667 -0.3849 O.2 1 ****1 -0.2702 15 C11 3.6546 0.3835 1.1441 C.3 1 ****1 0.0385 16 C12 4.1730 0.6971 2.5247 C.ar 1 ****1 -0.0120 17 C13 4.6836 -0.2828 3.3903 C.ar 1 ****1 0.0456 18 C14 5.1566 0.0637 4.6609 C.ar 1 ****1 -0.0431 19 C15 5.1032 1.3875 5.0945 C.ar 1 ****1 -0.0604 20 C16 4.5923 2.3705 4.2521 C.ar 1 ****1 -0.0614 21 C17 4.1380 2.0303 2.9755 C.ar 1 ****1 -0.0557 22 Cl1 4.7486 -1.9502 2.9419 Cl 1 ****1 -0.0832 23 H -4.4190 -2.5082 1.3779 H 1 ****1 0.1397 24 H -6.9836 -2.1447 1.2039 H 1 ****1 0.0869 25 H -7.3001 0.2003 0.2552 H 1 ****1 0.1705 26 H -5.0974 1.3172 -0.1742 H 1 ****1 0.1603 27 H -3.0851 1.7478 -0.2504 H 1 ****1 0.0684 28 H -0.7086 2.2312 -0.3303 H 1 ****1 0.0627 29 H 0.1479 -1.6182 1.1309 H 1 ****1 0.0627 30 H -2.2369 -2.1051 1.2084 H 1 ****1 0.0684 31 H 1.9059 -0.6386 1.7608 H 1 ****1 0.1493 32 H 3.8139 1.2323 0.5124 H 1 ****1 0.0512 33 H 4.1812 -0.4719 0.7757 H 1 ****1 0.0512 34 H 5.5468 -0.6642 5.2798 H 1 ****1 0.0632 35 H 5.4413 1.6378 6.0369 H 1 ****1 0.0618 36 H 4.5491 3.3511 4.5706 H 1 ****1 0.0618 37 H 3.7711 2.7675 2.3535 H 1 ****1 0.0621 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 17 22 1 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 @MOLECULE DC-LH-0000040 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9725 0.2042 0.2692 C.ar 1 ****1 0.2144 2 N1 -3.4367 0.0994 0.2230 N.ar 1 ****1 -0.1496 3 C2 -4.3318 0.9245 -0.4653 C.ar 1 ****1 0.1947 4 C3 -5.5927 0.4577 -0.2215 C.ar 1 ****1 0.0708 5 N2 -5.4471 -0.6282 0.5986 N.ar 1 ****1 -0.3092 6 C4 -4.1539 -0.8430 0.8642 C.ar 1 ****1 0.2511 7 C5 -1.3401 1.2438 -0.4131 C.ar 1 ****1 0.0109 8 C6 0.0530 1.3524 -0.3721 C.ar 1 ****1 -0.0434 9 C7 0.8107 0.4287 0.3573 C.ar 1 ****1 0.0371 10 C8 0.1663 -0.6204 1.0238 C.ar 1 ****1 -0.0434 11 C9 -1.2283 -0.7324 0.9865 C.ar 1 ****1 0.0109 12 C10 2.2957 0.5057 0.3994 C.2 1 ****1 0.2443 13 N3 2.8300 1.7652 0.2724 N.am 1 ****1 -0.3071 14 O1 2.9507 -0.5156 0.5473 O.2 1 ****1 -0.2702 15 C11 4.2577 1.9959 0.3015 C.3 1 ****1 0.0399 16 C12 4.5982 3.1982 -0.5320 C.ar 1 ****1 0.0048 17 C13 4.6676 4.4704 0.0410 C.ar 1 ****1 0.1281 18 C14 4.9528 5.5966 -0.7265 C.ar 1 ****1 -0.0261 19 C15 5.1667 5.4614 -2.0969 C.ar 1 ****1 -0.0590 20 C16 5.0876 4.2015 -2.6908 C.ar 1 ****1 -0.0613 21 C17 4.8003 3.0755 -1.9146 C.ar 1 ****1 -0.0543 22 F1 4.4364 4.6240 1.3526 F 1 ****1 -0.2051 23 H -4.0850 1.7378 -1.0507 H 1 ****1 0.1397 24 H -6.4776 0.8463 -0.5833 H 1 ****1 0.0869 25 H -6.1896 -1.1744 0.9444 H 1 ****1 0.1705 26 H -3.7730 -1.5977 1.4560 H 1 ****1 0.1603 27 H -1.8981 1.9294 -0.9456 H 1 ****1 0.0684 28 H 0.5245 2.1163 -0.8814 H 1 ****1 0.0627 29 H 0.7229 -1.3153 1.5458 H 1 ****1 0.0627 30 H -1.7021 -1.5015 1.4855 H 1 ****1 0.0684 31 H 2.2239 2.5325 0.1583 H 1 ****1 0.1493 32 H 4.7638 1.1381 -0.0896 H 1 ****1 0.0513 33 H 4.5662 2.1684 1.3114 H 1 ****1 0.0513 34 H 5.0055 6.5269 -0.2827 H 1 ****1 0.0646 35 H 5.3832 6.2912 -2.6711 H 1 ****1 0.0618 36 H 5.2417 4.1008 -3.7062 H 1 ****1 0.0618 37 H 4.7364 2.1476 -2.3616 H 1 ****1 0.0622 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 17 22 1 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 18 34 1 37 19 35 1 38 20 36 1 39 21 37 1 @MOLECULE DC-LH-0000041 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7448 -0.2278 0.0173 C.ar 1 ****1 0.2144 2 N1 -3.2061 -0.3947 0.0438 N.ar 1 ****1 -0.1496 3 C2 -4.1641 0.3446 -0.6593 C.ar 1 ****1 0.1947 4 C3 -5.3927 -0.1620 -0.3404 C.ar 1 ****1 0.0708 5 N2 -5.1669 -1.1912 0.5329 N.ar 1 ****1 -0.3092 6 C4 -3.8556 -1.3351 0.7569 C.ar 1 ****1 0.2511 7 C5 -1.1872 0.7723 -0.7792 C.ar 1 ****1 0.0109 8 C6 0.2038 0.8999 -0.8639 C.ar 1 ****1 -0.0434 9 C7 1.0396 0.0386 -0.1434 C.ar 1 ****1 0.0371 10 C8 0.4667 -0.9486 0.6695 C.ar 1 ****1 -0.0434 11 C9 -0.9261 -1.0818 0.7565 C.ar 1 ****1 0.0109 12 C10 2.5223 0.1091 -0.2648 C.2 1 ****1 0.2443 13 N3 3.0442 1.3437 -0.5629 N.am 1 ****1 -0.3072 14 O1 3.1956 -0.9016 -0.0905 O.2 1 ****1 -0.2702 15 C11 4.4661 1.5706 -0.6917 C.3 1 ****1 0.0371 16 C12 4.7266 3.0199 -1.0109 C.ar 1 ****1 -0.0303 17 C13 4.8850 3.9586 0.0180 C.ar 1 ****1 -0.0568 18 C14 5.0959 5.3088 -0.2766 C.ar 1 ****1 -0.0585 19 C15 5.1304 5.7494 -1.6039 C.ar 1 ****1 -0.0504 20 C16 4.9664 4.8151 -2.6327 C.ar 1 ****1 -0.0585 21 C17 4.7560 3.4646 -2.3394 C.ar 1 ****1 -0.0568 22 C18 5.4139 7.1884 -1.9233 C.3 1 ****1 -0.0397 23 H -3.9767 1.1299 -1.3021 H 1 ****1 0.1397 24 H -6.3073 0.1659 -0.6883 H 1 ****1 0.0869 25 H -5.8703 -1.7474 0.9392 H 1 ****1 0.1705 26 H -3.4186 -2.0422 1.3684 H 1 ****1 0.1603 27 H -1.7988 1.4164 -1.3045 H 1 ****1 0.0684 28 H 0.6160 1.6335 -1.4614 H 1 ****1 0.0627 29 H 1.0757 -1.5834 1.2091 H 1 ****1 0.0627 30 H -1.3425 -1.8059 1.3625 H 1 ****1 0.0684 31 H 2.4286 2.1008 -0.6934 H 1 ****1 0.1493 32 H 4.8531 0.9586 -1.4794 H 1 ****1 0.0512 33 H 4.9480 1.3205 0.2303 H 1 ****1 0.0512 34 H 4.8455 3.6501 1.0020 H 1 ****1 0.0621 35 H 5.2272 5.9858 0.4912 H 1 ****1 0.0620 36 H 5.0011 5.1257 -3.6162 H 1 ****1 0.0620 37 H 4.6211 2.7892 -3.1079 H 1 ****1 0.0621 38 H 5.5066 7.7440 -1.0136 H 1 ****1 0.0278 39 H 4.6110 7.5893 -2.5059 H 1 ****1 0.0278 40 H 6.3263 7.2575 -2.4780 H 1 ****1 0.0278 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 22 1 23 20 21 ar 24 21 16 ar 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 @MOLECULE DC-LH-0000042 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8333 -0.0145 -0.0770 C.ar 1 ****1 0.2144 2 N1 -3.3015 -0.0267 0.0170 N.ar 1 ****1 -0.1496 3 C2 -4.1084 -0.9259 0.7221 C.ar 1 ****1 0.1947 4 C3 -5.4089 -0.5442 0.5389 C.ar 1 ****1 0.0708 5 N2 -5.3743 0.5644 -0.2630 N.ar 1 ****1 -0.3092 6 C4 -4.1111 0.8730 -0.5751 C.ar 1 ****1 0.2511 7 C5 -1.0825 -0.9721 0.6042 C.ar 1 ****1 0.0109 8 C6 0.3176 -0.9255 0.5425 C.ar 1 ****1 -0.0434 9 C7 0.9661 0.0785 -0.1914 C.ar 1 ****1 0.0371 10 C8 0.1974 1.0085 -0.8987 C.ar 1 ****1 -0.0434 11 C9 -1.2005 0.9681 -0.8385 C.ar 1 ****1 0.0109 12 C10 2.4587 0.1210 -0.1873 C.2 1 ****1 0.2443 13 N3 3.0251 1.3547 -0.4208 N.am 1 ****1 -0.3072 14 O1 3.0982 -0.8909 0.0537 O.2 1 ****1 -0.2702 15 C11 4.4556 1.5602 -0.3381 C.3 1 ****1 0.0371 16 C12 4.8007 3.0075 -0.5893 C.ar 1 ****1 -0.0301 17 C13 5.6110 3.3750 -1.6708 C.ar 1 ****1 -0.0536 18 C14 5.9363 4.7177 -1.8962 C.ar 1 ****1 -0.0196 19 C15 5.4565 5.7103 -1.0425 C.ar 1 ****1 0.1201 20 C16 4.6265 5.3558 0.0208 C.ar 1 ****1 -0.0196 21 C17 4.3118 4.0151 0.2565 C.ar 1 ****1 -0.0536 22 O2 5.7001 7.0494 -1.1786 O.3 1 ****1 -0.4951 23 C18 6.9440 7.3846 -1.7880 C.3 1 ****1 0.0788 24 H -3.7818 -1.7309 1.2793 H 1 ****1 0.1397 25 H -6.2487 -1.0009 0.9277 H 1 ****1 0.0869 26 H -6.1666 1.0636 -0.5667 H 1 ****1 0.1705 27 H -3.8090 1.6628 -1.1667 H 1 ****1 0.1603 28 H -1.5542 -1.7101 1.1501 H 1 ****1 0.0684 29 H 0.8756 -1.6360 1.0413 H 1 ****1 0.0627 30 H 0.6645 1.7303 -1.4695 H 1 ****1 0.0627 31 H -1.7611 1.6631 -1.3558 H 1 ****1 0.0684 32 H 2.4431 2.1150 -0.6496 H 1 ****1 0.1493 33 H 4.9413 0.9507 -1.0712 H 1 ****1 0.0512 34 H 4.7858 1.2927 0.6439 H 1 ****1 0.0512 35 H 5.9722 2.6482 -2.3083 H 1 ****1 0.0622 36 H 6.5337 4.9741 -2.6977 H 1 ****1 0.0654 37 H 4.2421 6.0886 0.6374 H 1 ****1 0.0654 38 H 3.7146 3.7635 1.0597 H 1 ****1 0.0622 39 H 7.0369 8.4489 -1.8471 H 1 ****1 0.0660 40 H 6.9825 6.9679 -2.7727 H 1 ****1 0.0660 41 H 7.7466 6.9885 -1.2015 H 1 ****1 0.0660 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 22 1 23 20 21 ar 24 21 16 ar 25 22 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 10 30 1 33 11 31 1 34 13 32 1 35 15 33 1 36 15 34 1 37 17 35 1 38 18 36 1 39 20 37 1 40 21 38 1 41 23 39 1 42 23 40 1 43 23 41 1 @MOLECULE DC-LH-0000043 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7379 -0.1536 0.0439 C.ar 1 ****1 0.2144 2 N1 -4.2061 -0.2645 0.0851 N.ar 1 ****1 -0.1496 3 C2 -4.9706 -1.2159 0.7710 C.ar 1 ****1 0.1947 4 C3 -6.2878 -0.9347 0.5400 C.ar 1 ****1 0.0708 5 N2 -6.3060 0.1595 -0.2816 N.ar 1 ****1 -0.3092 6 C4 -5.0582 0.5568 -0.5598 C.ar 1 ****1 0.2511 7 C5 -2.1259 0.8559 -0.6974 C.ar 1 ****1 0.0109 8 C6 -0.7249 0.9232 -0.7447 C.ar 1 ****1 -0.0434 9 C7 0.0631 -0.0192 -0.0668 C.ar 1 ****1 0.0371 10 C8 -0.5652 -1.0036 0.7015 C.ar 1 ****1 -0.0434 11 C9 -1.9637 -1.0742 0.7532 C.ar 1 ****1 0.0109 12 C10 1.5492 0.0775 -0.1795 C.2 1 ****1 0.2443 13 N3 2.2528 -1.0996 -0.0222 N.am 1 ****1 -0.3072 14 O1 2.0689 1.1542 -0.4349 O.2 1 ****1 -0.2702 15 C11 3.6907 -1.1270 -0.1863 C.3 1 ****1 0.0371 16 C12 4.2327 -2.5211 0.0097 C.ar 1 ****1 -0.0301 17 C13 4.3475 -3.4025 -1.0786 C.ar 1 ****1 -0.0544 18 C14 4.8709 -4.6852 -0.8983 C.ar 1 ****1 -0.0261 19 C15 5.2675 -5.0926 0.3694 C.ar 1 ****1 0.1234 20 C16 5.1354 -4.2475 1.4643 C.ar 1 ****1 -0.0261 21 C17 4.6128 -2.9643 1.2870 C.ar 1 ****1 -0.0544 22 F1 5.7809 -6.3178 0.5389 F 1 ****1 -0.2055 23 H -4.6052 -1.9901 1.3472 H 1 ****1 0.1397 24 H -7.1047 -1.4450 0.9106 H 1 ****1 0.0869 25 H -7.1221 0.5936 -0.6206 H 1 ****1 0.1705 26 H -4.7949 1.3523 -1.1622 H 1 ****1 0.1603 27 H -2.6979 1.5475 -1.2068 H 1 ****1 0.0684 28 H -0.2686 1.6750 -1.2848 H 1 ****1 0.0627 29 H 0.0035 -1.6812 1.2331 H 1 ****1 0.0627 30 H -2.4221 -1.8076 1.3163 H 1 ****1 0.0684 31 H 1.7720 -1.9285 0.2038 H 1 ****1 0.1493 32 H 4.1372 -0.4739 0.5341 H 1 ****1 0.0512 33 H 3.9256 -0.8074 -1.1800 H 1 ****1 0.0512 34 H 4.0430 -3.1004 -2.0172 H 1 ****1 0.0622 35 H 4.9625 -5.3262 -1.7019 H 1 ****1 0.0646 36 H 5.4217 -4.5661 2.4032 H 1 ****1 0.0646 37 H 4.5053 -2.3378 2.1000 H 1 ****1 0.0622 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 22 1 23 20 21 ar 24 21 16 ar 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 20 36 1 39 21 37 1 @MOLECULE DC-LH-0000044 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3985 0.1859 0.7960 C.ar 1 ****1 0.2144 2 N1 -3.8668 0.1554 0.7493 N.ar 1 ****1 -0.1496 3 C2 -4.7418 1.2368 0.6084 C.ar 1 ****1 0.1947 4 C3 -6.0152 0.7402 0.6175 C.ar 1 ****1 0.0708 5 N2 -5.8970 -0.6154 0.7623 N.ar 1 ****1 -0.3092 6 C4 -4.6085 -0.9656 0.8401 C.ar 1 ****1 0.2511 7 C5 -1.7295 1.4079 0.6957 C.ar 1 ****1 0.0109 8 C6 -0.3298 1.4423 0.7405 C.ar 1 ****1 -0.0434 9 C7 0.3953 0.2559 0.8913 C.ar 1 ****1 0.0371 10 C8 -0.2901 -0.9642 0.9773 C.ar 1 ****1 -0.0434 11 C9 -1.6865 -1.0035 0.9344 C.ar 1 ****1 0.0109 12 C10 1.8797 0.2216 0.9304 C.2 1 ****1 0.2443 13 N3 2.5153 1.3275 1.4456 N.am 1 ****1 -0.3072 14 O1 2.4616 -0.7844 0.5471 O.2 1 ****1 -0.2702 15 C11 3.9555 1.3601 1.5794 C.3 1 ****1 0.0371 16 C12 4.3621 2.2506 2.7248 C.ar 1 ****1 -0.0302 17 C13 4.4858 1.7179 4.0174 C.ar 1 ****1 -0.0557 18 C14 4.8424 2.5360 5.0918 C.ar 1 ****1 -0.0431 19 C15 5.0710 3.8934 4.8813 C.ar 1 ****1 0.0410 20 C16 4.9419 4.4400 3.6059 C.ar 1 ****1 -0.0431 21 C17 4.5847 3.6218 2.5301 C.ar 1 ****1 -0.0557 22 Cl1 5.5066 4.9018 6.2050 Cl 1 ****1 -0.0835 23 H -4.4748 2.2292 0.5145 H 1 ****1 0.1397 24 H -6.8907 1.2798 0.5323 H 1 ****1 0.0869 25 H -6.6535 -1.2441 0.8033 H 1 ****1 0.1705 26 H -4.2463 -1.9256 0.9503 H 1 ****1 0.1603 27 H -2.2651 2.2835 0.5888 H 1 ****1 0.0684 28 H 0.1667 2.3436 0.6621 H 1 ****1 0.0627 29 H 0.2424 -1.8430 1.0733 H 1 ****1 0.0627 30 H -2.1851 -1.9044 1.0045 H 1 ****1 0.0684 31 H 1.9833 2.1067 1.7268 H 1 ****1 0.1493 32 H 4.3843 1.7347 0.6735 H 1 ****1 0.0512 33 H 4.3063 0.3680 1.7727 H 1 ****1 0.0512 34 H 4.3118 0.7130 4.1754 H 1 ****1 0.0621 35 H 4.9362 2.1359 6.0385 H 1 ****1 0.0632 36 H 5.1098 5.4471 3.4558 H 1 ****1 0.0632 37 H 4.4841 4.0291 1.5872 H 1 ****1 0.0621 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 22 1 23 20 21 ar 24 21 16 ar 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 20 36 1 39 21 37 1 @MOLECULE DC-LH-0000045 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1215 1.4555 1.1872 C.ar 1 ****1 0.2144 2 N1 -3.5230 1.7084 1.5535 N.ar 1 ****1 -0.1496 3 C2 -4.0864 2.9018 2.0188 C.ar 1 ****1 0.1947 4 C3 -5.4114 2.6654 2.2611 C.ar 1 ****1 0.0708 5 N2 -5.6306 1.3524 1.9434 N.ar 1 ****1 -0.3092 6 C4 -4.4977 0.7801 1.5194 C.ar 1 ****1 0.2511 7 C5 -1.7464 0.2026 0.7066 C.ar 1 ****1 0.0109 8 C6 -0.4001 -0.0510 0.4242 C.ar 1 ****1 -0.0434 9 C7 0.5722 0.9432 0.6090 C.ar 1 ****1 0.0371 10 C8 0.1803 2.2026 1.0755 C.ar 1 ****1 -0.0434 11 C9 -1.1681 2.4620 1.3588 C.ar 1 ****1 0.0109 12 C10 1.9969 0.5817 0.3664 C.2 1 ****1 0.2443 13 N3 2.8618 1.6122 0.0825 N.am 1 ****1 -0.3072 14 O1 2.3309 -0.5957 0.4143 O.2 1 ****1 -0.2702 15 C11 4.2524 1.3518 -0.2290 C.3 1 ****1 0.0371 16 C12 5.1063 2.5302 0.1585 C.ar 1 ****1 -0.0303 17 C13 5.3090 3.5973 -0.7272 C.ar 1 ****1 -0.0565 18 C14 6.0729 4.7038 -0.3424 C.ar 1 ****1 -0.0498 19 C15 6.6439 4.7668 0.9371 C.ar 1 ****1 0.0548 20 C16 6.4418 3.6962 1.8205 C.ar 1 ****1 -0.0498 21 C17 5.6767 2.5927 1.4370 C.ar 1 ****1 -0.0565 22 C18 7.4556 5.9604 1.3806 C.3 1 ****1 0.4174 23 F1 7.5598 6.9319 0.4319 F 1 ****1 -0.1659 24 F2 6.9178 6.5676 2.4757 F 1 ****1 -0.1659 25 F3 8.7303 5.6299 1.7235 F 1 ****1 -0.1659 26 H -3.5920 3.7974 2.1544 H 1 ****1 0.1397 27 H -6.1068 3.3418 2.6130 H 1 ****1 0.0869 28 H -6.4987 0.8938 2.0166 H 1 ****1 0.1705 29 H -4.3899 -0.2013 1.2187 H 1 ****1 0.1603 30 H -2.4561 -0.5323 0.5603 H 1 ****1 0.0684 31 H -0.1187 -0.9807 0.0756 H 1 ****1 0.0627 32 H 0.8861 2.9431 1.2115 H 1 ****1 0.0627 33 H -1.4558 3.3948 1.6935 H 1 ****1 0.0684 34 H 2.5316 2.5396 0.0910 H 1 ****1 0.1493 35 H 4.3513 1.1750 -1.2797 H 1 ****1 0.0512 36 H 4.5764 0.4926 0.3203 H 1 ****1 0.0512 37 H 4.8914 3.5663 -1.6705 H 1 ****1 0.0621 38 H 6.2177 5.4810 -1.0058 H 1 ****1 0.0623 39 H 6.8624 3.7243 2.7625 H 1 ****1 0.0623 40 H 5.5300 1.8164 2.1009 H 1 ****1 0.0621 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 19 22 1 23 20 21 ar 24 21 16 ar 25 22 23 1 26 22 24 1 27 22 25 1 28 3 26 1 29 4 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 10 32 1 35 11 33 1 36 13 34 1 37 15 35 1 38 15 36 1 39 17 37 1 40 18 38 1 41 20 39 1 42 21 40 1 @MOLECULE DC-LH-0000046 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3071 -0.2796 0.5402 C.ar 1 ****1 0.2144 2 N1 -3.7398 -0.6095 0.5324 N.ar 1 ****1 -0.1496 3 C2 -4.8106 0.2404 0.2346 C.ar 1 ****1 0.1947 4 C3 -5.9599 -0.4914 0.3386 C.ar 1 ****1 0.0708 5 N2 -5.5773 -1.7553 0.6979 N.ar 1 ****1 -0.3092 6 C4 -4.2462 -1.8258 0.8135 C.ar 1 ****1 0.2511 7 C5 -1.9047 1.0207 0.2316 C.ar 1 ****1 0.0109 8 C6 -0.5437 1.3445 0.2195 C.ar 1 ****1 -0.0434 9 C7 0.4150 0.3703 0.5120 C.ar 1 ****1 0.0371 10 C8 -0.0003 -0.9343 0.8153 C.ar 1 ****1 -0.0434 11 C9 -1.3628 -1.2611 0.8390 C.ar 1 ****1 0.0109 12 C10 1.8756 0.6586 0.4374 C.2 1 ****1 0.2443 13 N3 2.2510 1.9635 0.6794 N.am 1 ****1 -0.3072 14 O1 2.6543 -0.2446 0.1777 O.2 1 ****1 -0.2702 15 C11 3.6392 2.3658 0.6187 C.3 1 ****1 0.0372 16 C12 3.7472 3.8243 0.2515 C.ar 1 ****1 -0.0289 17 C13 3.8116 4.8276 1.2306 C.ar 1 ****1 -0.0570 18 C14 3.8961 6.1749 0.8623 C.ar 1 ****1 -0.0601 19 C15 3.9033 6.5345 -0.4855 C.ar 1 ****1 -0.0434 20 C16 3.8260 5.5450 -1.4617 C.ar 1 ****1 0.0413 21 C17 3.7474 4.1997 -1.1011 C.ar 1 ****1 -0.0387 22 Cl1 3.8098 5.9830 -3.1251 Cl 1 ****1 -0.0835 23 H -4.7445 1.2388 -0.0178 H 1 ****1 0.1397 24 H -6.9233 -0.1579 0.1783 H 1 ****1 0.0869 25 H -6.1946 -2.5070 0.8499 H 1 ****1 0.1705 26 H -3.7030 -2.6642 1.0723 H 1 ****1 0.1603 27 H -2.6097 1.7419 0.0127 H 1 ****1 0.0684 28 H -0.2464 2.3066 -0.0063 H 1 ****1 0.0627 29 H 0.7035 -1.6600 1.0227 H 1 ****1 0.0627 30 H -1.6645 -2.2192 1.0755 H 1 ****1 0.0684 31 H 1.5624 2.6325 0.8972 H 1 ****1 0.1493 32 H 4.1449 1.7781 -0.1187 H 1 ****1 0.0512 33 H 4.0870 2.2151 1.5787 H 1 ****1 0.0512 34 H 3.7966 4.5698 2.2298 H 1 ****1 0.0621 35 H 3.9532 6.9046 1.5899 H 1 ****1 0.0618 36 H 3.9656 7.5281 -0.7573 H 1 ****1 0.0632 37 H 3.6890 3.4754 -1.8339 H 1 ****1 0.0635 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 21 16 ar 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 21 37 1 @MOLECULE DC-LH-0000047 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3622 2.9142 0.3777 C.ar 1 ****1 0.2144 2 N1 -3.6481 3.6061 0.3955 N.ar 1 ****1 -0.1496 3 C2 -3.9545 4.8578 -0.1377 C.ar 1 ****1 0.1947 4 C3 -5.2759 5.0954 0.1225 C.ar 1 ****1 0.0708 5 N2 -5.7463 3.9849 0.7757 N.ar 1 ****1 -0.3092 6 C4 -4.7672 3.0885 0.9353 C.ar 1 ****1 0.2511 7 C5 -2.0855 1.9650 1.3596 C.ar 1 ****1 0.0109 8 C6 -0.8719 1.2688 1.3136 C.ar 1 ****1 -0.0434 9 C7 0.0514 1.5229 0.2878 C.ar 1 ****1 0.0371 10 C8 -0.2462 2.4892 -0.6837 C.ar 1 ****1 -0.0434 11 C9 -1.4492 3.1995 -0.6339 C.ar 1 ****1 0.0109 12 C10 1.3109 0.7259 0.2228 C.2 1 ****1 0.2443 13 N3 2.3813 1.3464 -0.3836 N.am 1 ****1 -0.3072 14 O1 1.3423 -0.3994 0.6955 O.2 1 ****1 -0.2702 15 C11 3.6669 0.6948 -0.4918 C.3 1 ****1 0.0371 16 C12 4.6694 1.5928 -1.1708 C.ar 1 ****1 -0.0301 17 C13 5.4403 2.4937 -0.4233 C.ar 1 ****1 -0.0571 18 C14 6.3823 3.3100 -1.0513 C.ar 1 ****1 -0.0612 19 C15 6.5562 3.2445 -2.4336 C.ar 1 ****1 -0.0588 20 C16 5.7754 2.3759 -3.2034 C.ar 1 ****1 -0.0501 21 C17 4.8355 1.5535 -2.5642 C.ar 1 ****1 -0.0542 22 C18 5.9903 2.2671 -4.6850 C.3 1 ****1 -0.0397 23 H -3.3055 5.4871 -0.6354 H 1 ****1 0.1397 24 H -5.8125 5.9419 -0.1238 H 1 ****1 0.0869 25 H -6.6737 3.8648 1.0835 H 1 ****1 0.1705 26 H -4.8539 2.1663 1.3902 H 1 ****1 0.1603 27 H -2.7670 1.7775 2.1116 H 1 ****1 0.0684 28 H -0.6551 0.5657 2.0372 H 1 ****1 0.0627 29 H 0.4284 2.6777 -1.4416 H 1 ****1 0.0627 30 H -1.6577 3.9253 -1.3373 H 1 ****1 0.0684 31 H 2.2680 2.2527 -0.7509 H 1 ****1 0.1493 32 H 3.5575 -0.2033 -1.0631 H 1 ****1 0.0512 33 H 4.0205 0.4704 0.4929 H 1 ****1 0.0512 34 H 5.3104 2.5539 0.5988 H 1 ****1 0.0621 35 H 6.9516 3.9638 -0.4914 H 1 ****1 0.0618 36 H 7.2645 3.8398 -2.8908 H 1 ****1 0.0620 37 H 4.2575 0.9098 -3.1269 H 1 ****1 0.0623 38 H 6.7393 2.9681 -4.9891 H 1 ****1 0.0278 39 H 5.0741 2.4803 -5.1949 H 1 ****1 0.0278 40 H 6.3108 1.2753 -4.9271 H 1 ****1 0.0278 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 20 22 1 24 21 16 ar 25 3 23 1 26 4 24 1 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 @MOLECULE DC-LH-0000048 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9828 0.1559 0.5060 C.ar 1 ****1 0.2144 2 N1 -3.4403 0.0725 0.4322 N.ar 1 ****1 -0.1496 3 C2 -4.2280 -1.0786 0.4399 C.ar 1 ****1 0.1947 4 C3 -5.5316 -0.6782 0.3366 C.ar 1 ****1 0.0708 5 N2 -5.5115 0.6924 0.2860 N.ar 1 ****1 -0.3092 6 C4 -4.2531 1.1416 0.3401 C.ar 1 ****1 0.2511 7 C5 -1.3419 1.2563 -0.0583 C.ar 1 ****1 0.0109 8 C6 0.0554 1.3284 -0.0215 C.ar 1 ****1 -0.0434 9 C7 0.8013 0.3180 0.6027 C.ar 1 ****1 0.0371 10 C8 0.1373 -0.7828 1.1619 C.ar 1 ****1 -0.0434 11 C9 -1.2611 -0.8699 1.1124 C.ar 1 ****1 0.0109 12 C10 2.2923 0.3714 0.6489 C.2 1 ****1 0.2445 13 N3 2.8485 1.6275 0.6321 N.am 1 ****1 -0.3008 14 O1 2.9423 -0.6609 0.7166 O.2 1 ****1 -0.2702 15 C11 4.2891 1.8374 0.7028 C.3 1 ****1 0.1093 16 C12 4.5867 3.3293 0.7469 C.2 1 ****1 0.3242 17 O2 5.9280 3.5453 0.7578 O.3 1 ****1 -0.4668 18 O3 3.7182 4.1976 0.7994 O.2 1 ****1 -0.2491 19 C13 6.3280 4.9048 0.9538 C.3 1 ****1 0.0817 20 H -3.8901 -2.0512 0.5103 H 1 ****1 0.1397 21 H -6.3648 -1.2862 0.3035 H 1 ****1 0.0869 22 H -6.3101 1.2643 0.2193 H 1 ****1 0.1705 23 H -3.9581 2.1302 0.3157 H 1 ****1 0.1603 24 H -1.8915 2.0105 -0.4989 H 1 ****1 0.0684 25 H 0.5395 2.1295 -0.4561 H 1 ****1 0.0627 26 H 0.6819 -1.5343 1.6132 H 1 ****1 0.0627 27 H -1.7492 -1.6829 1.5197 H 1 ****1 0.0684 28 H 2.2552 2.4108 0.5703 H 1 ****1 0.1496 29 H 4.7543 1.4069 -0.1593 H 1 ****1 0.0577 30 H 4.6727 1.3725 1.5868 H 1 ****1 0.0577 31 H 7.3962 4.9669 0.9461 H 1 ****1 0.0661 32 H 5.9572 5.2536 1.8949 H 1 ****1 0.0661 33 H 5.9299 5.5107 0.1668 H 1 ****1 0.0661 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 2 20 17 19 1 21 3 20 1 22 4 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 10 26 1 28 11 27 1 29 13 28 1 30 15 29 1 31 15 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE DC-LH-0000049 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6593 -2.2301 -1.1598 C.ar 1 ****1 0.2144 2 N1 -1.5599 -3.3733 -1.0325 N.ar 1 ****1 -0.1496 3 C2 -2.5477 -3.7847 -1.9274 C.ar 1 ****1 0.1947 4 C3 -3.1325 -4.9039 -1.3993 C.ar 1 ****1 0.0708 5 N2 -2.4814 -5.1575 -0.2197 N.ar 1 ****1 -0.3092 6 C4 -1.5367 -4.2351 0.0006 C.ar 1 ****1 0.2511 7 C5 -0.1642 -1.6232 -0.0069 C.ar 1 ****1 0.0109 8 C6 0.7123 -0.5390 -0.1226 C.ar 1 ****1 -0.0434 9 C7 1.0990 -0.0756 -1.3877 C.ar 1 ****1 0.0371 10 C8 0.6015 -0.7098 -2.5367 C.ar 1 ****1 -0.0434 11 C9 -0.2971 -1.7793 -2.4294 C.ar 1 ****1 0.0109 12 C10 2.0791 1.0384 -1.5371 C.2 1 ****1 0.2447 13 N3 2.0789 1.9862 -0.5356 N.am 1 ****1 -0.2983 14 O1 2.8108 1.0769 -2.5143 O.2 1 ****1 -0.2702 15 C11 2.9513 3.1707 -0.6090 C.3 1 ****1 0.1208 16 C12 2.2632 4.2124 -1.4962 C.2 1 ****1 0.3274 17 O2 3.1106 4.6328 -2.4747 O.3 1 ****1 -0.4666 18 O3 1.1066 4.5890 -1.3394 O.2 1 ****1 -0.2488 19 C13 2.5586 5.5333 -3.4373 C.3 1 ****1 0.0817 20 C14 3.1742 3.7078 0.8146 C.3 1 ****1 -0.0217 21 C15 4.0189 4.9905 0.9479 C.3 1 ****1 -0.0445 22 C16 4.1568 5.3578 2.4307 C.3 1 ****1 -0.0626 23 C17 5.4065 4.8577 0.3243 C.3 1 ****1 -0.0626 24 H -2.7920 -3.3300 -2.8211 H 1 ****1 0.1397 25 H -3.9085 -5.4482 -1.8075 H 1 ****1 0.0869 26 H -2.6806 -5.9118 0.3807 H 1 ****1 0.1705 27 H -0.9048 -4.1926 0.8154 H 1 ****1 0.1603 28 H -0.4419 -1.9707 0.9243 H 1 ****1 0.0684 29 H 1.0756 -0.0787 0.7267 H 1 ****1 0.0627 30 H 0.9007 -0.3853 -3.4695 H 1 ****1 0.0627 31 H -0.6846 -2.2259 -3.2752 H 1 ****1 0.0684 32 H 1.4857 1.8693 0.2414 H 1 ****1 0.1498 33 H 3.9051 2.9311 -1.0305 H 1 ****1 0.0614 34 H 3.3098 5.7946 -4.1531 H 1 ****1 0.0661 35 H 2.2146 6.4174 -2.9425 H 1 ****1 0.0661 36 H 1.7382 5.0622 -3.9372 H 1 ****1 0.0661 37 H 3.6608 2.9395 1.3783 H 1 ****1 0.0291 38 H 2.2006 3.9749 1.1693 H 1 ****1 0.0291 39 H 3.5070 5.7623 0.4120 H 1 ****1 0.0296 40 H 4.6706 4.5734 2.9461 H 1 ****1 0.0232 41 H 3.1844 5.4881 2.8578 H 1 ****1 0.0232 42 H 4.7116 6.2681 2.5225 H 1 ****1 0.0232 43 H 5.9545 4.0925 0.8333 H 1 ****1 0.0232 44 H 5.9276 5.7881 0.4122 H 1 ****1 0.0232 45 H 5.3097 4.5994 -0.7095 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 15 20 1 19 16 17 1 20 16 18 2 21 17 19 1 22 21 20 1 23 21 22 1 24 21 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 10 30 1 32 11 31 1 33 13 32 1 34 15 33 1 35 19 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 @MOLECULE DC-LH-0000050 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.8472 -3.2325 -2.3323 C.ar 1 ****1 0.2144 2 N1 4.4035 -4.4469 -2.9218 N.ar 1 ****1 -0.1496 3 C2 5.4510 -5.2288 -2.4359 C.ar 1 ****1 0.1947 4 C3 5.6418 -6.2480 -3.3276 C.ar 1 ****1 0.0708 5 N2 4.7282 -6.0566 -4.3332 N.ar 1 ****1 -0.3092 6 C4 3.9765 -4.9794 -4.0816 C.ar 1 ****1 0.2511 7 C5 2.5157 -2.9035 -2.5746 C.ar 1 ****1 0.0109 8 C6 1.9983 -1.7185 -2.0369 C.ar 1 ****1 -0.0434 9 C7 2.8184 -0.8622 -1.2849 C.ar 1 ****1 0.0371 10 C8 4.1501 -1.2252 -1.0381 C.ar 1 ****1 -0.0434 11 C9 4.6680 -2.4165 -1.5578 C.ar 1 ****1 0.0109 12 C10 2.2421 0.4120 -0.7596 C.2 1 ****1 0.2449 13 N3 3.1259 1.4569 -0.6409 N.am 1 ****1 -0.2948 14 O1 1.0537 0.4814 -0.4977 O.2 1 ****1 -0.2702 15 C11 2.7550 2.7759 -0.1142 C.3 1 ****1 0.1463 16 C12 3.6105 3.0384 1.1443 C.2 1 ****1 0.3320 17 O2 2.9524 3.8416 2.0279 O.3 1 ****1 -0.4664 18 O3 4.7463 2.5948 1.3047 O.2 1 ****1 -0.2484 19 C13 3.6754 4.2052 3.2107 C.3 1 ****1 0.0817 20 C14 2.9672 3.8288 -1.1943 C.ar 1 ****1 -0.0165 21 C15 1.8853 4.5887 -1.6707 C.ar 1 ****1 -0.0563 22 C16 2.0677 5.5417 -2.6791 C.ar 1 ****1 -0.0614 23 C17 3.3312 5.7495 -3.2265 C.ar 1 ****1 -0.0617 24 C18 4.4141 5.0047 -2.7677 C.ar 1 ****1 -0.0614 25 C19 4.2350 4.0512 -1.7615 C.ar 1 ****1 -0.0563 26 H 5.9827 -5.0684 -1.5661 H 1 ****1 0.1397 27 H 6.3349 -7.0094 -3.2579 H 1 ****1 0.0869 28 H 4.6387 -6.6311 -5.1277 H 1 ****1 0.1705 29 H 3.2081 -4.6214 -4.6703 H 1 ****1 0.1603 30 H 1.9185 -3.5245 -3.1428 H 1 ****1 0.0684 31 H 1.0083 -1.4732 -2.1943 H 1 ****1 0.0627 32 H 4.7523 -0.6095 -0.4693 H 1 ****1 0.0627 33 H 5.6459 -2.6872 -1.3697 H 1 ****1 0.0684 34 H 4.0578 1.3135 -0.9241 H 1 ****1 0.1501 35 H 1.7221 2.8167 0.1621 H 1 ****1 0.0666 36 H 3.0630 4.8321 3.8245 H 1 ****1 0.0661 37 H 4.5648 4.7334 2.9368 H 1 ****1 0.0661 38 H 3.9384 3.3215 3.7537 H 1 ****1 0.0661 39 H 0.9447 4.4421 -1.2721 H 1 ****1 0.0621 40 H 1.2633 6.0922 -3.0180 H 1 ****1 0.0618 41 H 3.4643 6.4531 -3.9697 H 1 ****1 0.0618 42 H 5.3515 5.1569 -3.1714 H 1 ****1 0.0618 43 H 5.0441 3.5029 -1.4303 H 1 ****1 0.0621 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 14 2 16 13 15 1 17 15 16 1 18 15 20 1 19 16 17 1 20 16 18 2 21 17 19 1 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 24 ar 26 24 25 ar 27 25 20 ar 28 3 26 1 29 4 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 10 32 1 35 11 33 1 36 13 34 1 37 15 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 25 43 1 @MOLECULE DC-LH-0000051 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7823 -0.4519 0.7481 C.ar 1 ****1 0.1962 2 N1 -2.7325 0.1600 -0.0664 N.pl3 1 ****1 -0.2001 3 C2 -3.8777 0.9176 0.4769 C.3 1 ****1 0.1519 4 C3 -4.8426 1.0197 -0.7201 C.3 1 ****1 0.0261 5 C4 -4.6678 -0.3488 -1.3693 C.3 1 ****1 0.0147 6 C5 -3.1692 -0.6251 -1.2403 C.3 1 ****1 0.1397 7 C6 -0.6793 -1.1056 0.1719 C.ar 1 ****1 0.0094 8 C7 0.2758 -1.7655 0.9484 C.ar 1 ****1 -0.0416 9 C8 0.1622 -1.7715 2.3407 C.ar 1 ****1 0.0594 10 C9 -0.8944 -1.0887 2.9431 C.ar 1 ****1 -0.0416 11 C10 -1.8512 -0.4446 2.1503 C.ar 1 ****1 0.0094 12 C11 1.1481 -2.4880 3.1887 C.2 1 ****1 0.3389 13 O1 1.6302 -3.5384 2.4840 O.3 1 ****1 -0.4645 14 O2 1.4271 -2.1810 4.3408 O.2 1 ****1 -0.2450 15 C12 2.6239 -4.3101 3.1558 C.3 1 ****1 0.0820 16 C13 -3.5011 2.2794 1.0661 C.3 1 ****1 0.0090 17 C14 -3.1484 3.3302 0.0207 C.3 1 ****1 -0.0470 18 C15 -4.2657 3.4748 -1.0022 C.3 1 ****1 -0.0524 19 C16 -4.5175 2.1503 -1.7070 C.3 1 ****1 -0.0440 20 H -4.3164 0.4262 1.3201 H 1 ****1 0.1059 21 H -5.8400 1.2580 -0.4147 H 1 ****1 0.0367 22 H -4.9637 -0.3237 -2.3972 H 1 ****1 0.0331 23 H -5.2690 -1.1049 -0.9091 H 1 ****1 0.0331 24 H -2.6512 -0.3050 -2.1201 H 1 ****1 0.1019 25 H -2.9624 -1.6685 -1.1243 H 1 ****1 0.1019 26 H -0.5721 -1.0976 -0.8544 H 1 ****1 0.0683 27 H 1.0658 -2.2490 0.4933 H 1 ****1 0.0628 28 H -0.9706 -1.0584 3.9719 H 1 ****1 0.0628 29 H -2.6309 0.0508 2.6104 H 1 ****1 0.0683 30 H 2.9409 -5.1122 2.5226 H 1 ****1 0.0661 31 H 2.2143 -4.7099 4.0598 H 1 ****1 0.0661 32 H 3.4620 -3.6871 3.3889 H 1 ****1 0.0661 33 H -2.6554 2.1461 1.7080 H 1 ****1 0.0329 34 H -4.3623 2.6395 1.5891 H 1 ****1 0.0329 35 H -2.2498 3.0374 -0.4810 H 1 ****1 0.0267 36 H -3.0120 4.2702 0.5133 H 1 ****1 0.0267 37 H -3.9870 4.2116 -1.7263 H 1 ****1 0.0265 38 H -5.1605 3.7738 -0.4974 H 1 ****1 0.0265 39 H -3.6418 1.8830 -2.2608 H 1 ****1 0.0270 40 H -5.3625 2.2768 -2.3511 H 1 ****1 0.0270 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 16 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 1 16 12 14 2 17 13 15 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 4 1 22 3 20 1 23 4 21 1 24 5 22 1 25 5 23 1 26 6 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 10 28 1 31 11 29 1 32 15 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 @MOLECULE DC-LH-0000052 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5278 -0.4245 0.6129 C.ar 1 ****1 0.1962 2 N1 -2.5810 0.1375 -0.0993 N.pl3 1 ****1 -0.2001 3 C2 -3.7046 0.8609 0.5280 C.3 1 ****1 0.1519 4 C3 -4.7296 0.9773 -0.6189 C.3 1 ****1 0.0261 5 C4 -4.5784 -0.3782 -1.3008 C.3 1 ****1 0.0147 6 C5 -3.0739 -0.6454 -1.2508 C.3 1 ****1 0.1397 7 C6 -0.4563 -1.0285 -0.0717 C.ar 1 ****1 0.0092 8 C7 0.6277 -1.6046 0.6002 C.ar 1 ****1 -0.0467 9 C8 0.6760 -1.5729 1.9924 C.ar 1 ****1 -0.0023 10 C9 -0.3677 -0.9738 2.6980 C.ar 1 ****1 -0.0467 11 C10 -1.4507 -0.4083 2.0117 C.ar 1 ****1 0.0092 12 C11 1.8100 -2.1435 2.7565 C.2 1 ****1 0.0717 13 O1 2.7435 -2.7013 1.9644 O.co2 1 ****1 -0.5446 14 O2 1.9336 -2.1307 3.9651 O.co2 1 ****1 -0.5446 15 C12 -3.3338 2.2195 1.1285 C.3 1 ****1 0.0090 16 C13 -3.0307 3.2948 0.0929 C.3 1 ****1 -0.0470 17 C14 -4.1803 3.4435 -0.8927 C.3 1 ****1 -0.0524 18 C15 -4.4531 2.1258 -1.6026 C.3 1 ****1 -0.0440 19 H -4.0783 0.3392 1.3842 H 1 ****1 0.1059 20 H -5.7122 1.2037 -0.2611 H 1 ****1 0.0367 21 H -4.9248 -0.3369 -2.3123 H 1 ****1 0.0331 22 H -5.1513 -1.1469 -0.8256 H 1 ****1 0.0331 23 H -2.6043 -0.3190 -2.1552 H 1 ****1 0.1019 24 H -2.8554 -1.6879 -1.1493 H 1 ****1 0.1019 25 H -0.4707 -1.0471 -1.1034 H 1 ****1 0.0683 26 H 1.3892 -2.0516 0.0660 H 1 ****1 0.0626 27 H -0.3421 -0.9469 3.7293 H 1 ****1 0.0626 28 H -2.2121 0.0322 2.5513 H 1 ****1 0.0683 29 H -2.4671 2.0903 1.7425 H 1 ****1 0.0329 30 H -4.1858 2.5553 1.6819 H 1 ****1 0.0329 31 H -2.1441 3.0252 -0.4420 H 1 ****1 0.0267 32 H -2.8942 4.2271 0.6000 H 1 ****1 0.0267 33 H -3.9268 4.1877 -1.6186 H 1 ****1 0.0265 34 H -5.0591 3.7335 -0.3555 H 1 ****1 0.0265 35 H -3.5998 1.8721 -2.1963 H 1 ****1 0.0270 36 H -5.3264 2.2553 -2.2072 H 1 ****1 0.0270 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 ar 16 12 14 ar 17 15 16 1 18 16 17 1 19 17 18 1 20 18 4 1 21 3 19 1 22 4 20 1 23 5 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 @MOLECULE DC-LH-0000053 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3263 -0.1577 0.2576 C.ar 1 ****1 0.1962 2 N1 -2.5411 0.2399 -0.2703 N.pl3 1 ****1 -0.2001 3 C2 -3.6298 0.8460 0.5106 C.3 1 ****1 0.1519 4 C3 -4.7615 0.9448 -0.5322 C.3 1 ****1 0.0261 5 C4 -4.6150 -0.3924 -1.2574 C.3 1 ****1 0.0147 6 C5 -3.0978 -0.5960 -1.3489 C.3 1 ****1 0.1397 7 C6 -1.1274 -0.4258 1.6168 C.ar 1 ****1 0.0093 8 C7 0.1299 -0.7973 2.1105 C.ar 1 ****1 -0.0435 9 C8 1.2267 -0.8827 1.2504 C.ar 1 ****1 0.0369 10 C9 1.0498 -0.6343 -0.1110 C.ar 1 ****1 -0.0435 11 C10 -0.2153 -0.2818 -0.5934 C.ar 1 ****1 0.0093 12 C11 2.5498 -1.2485 1.8184 C.2 1 ****1 0.2415 13 N2 3.6581 -0.7871 1.1614 N.am 1 ****1 -0.3253 14 O1 2.6528 -1.8958 2.8500 O.2 1 ****1 -0.2704 15 C12 -3.2691 2.1989 1.1258 C.3 1 ****1 0.0090 16 C13 -3.0843 3.3073 0.0952 C.3 1 ****1 -0.0470 17 C14 -4.3112 3.4352 -0.7980 C.3 1 ****1 -0.0524 18 C15 -4.6051 2.1224 -1.5105 C.3 1 ****1 -0.0440 19 H -3.8899 0.2703 1.3742 H 1 ****1 0.1059 20 H -5.7178 1.1232 -0.0866 H 1 ****1 0.0367 21 H -5.0528 -0.3468 -2.2327 H 1 ****1 0.0331 22 H -5.1098 -1.1941 -0.7501 H 1 ****1 0.0331 23 H -2.7311 -0.2756 -2.3017 H 1 ****1 0.1019 24 H -2.8210 -1.6246 -1.2471 H 1 ****1 0.1019 25 H -1.9235 -0.3482 2.2688 H 1 ****1 0.0683 26 H 0.2460 -1.0086 3.1139 H 1 ****1 0.0627 27 H 1.8489 -0.7102 -0.7596 H 1 ****1 0.0627 28 H -0.3359 -0.1080 -1.6035 H 1 ****1 0.0683 29 H 3.5575 -0.2671 0.3315 H 1 ****1 0.1453 30 H 4.5560 -0.9752 1.5186 H 1 ****1 0.1453 31 H -2.3559 2.0893 1.6724 H 1 ****1 0.0329 32 H -4.0866 2.4865 1.7534 H 1 ****1 0.0329 33 H -2.2323 3.0820 -0.5115 H 1 ****1 0.0267 34 H -2.9429 4.2329 0.6132 H 1 ****1 0.0267 35 H -4.1350 4.1978 -1.5277 H 1 ****1 0.0265 36 H -5.1529 3.6884 -0.1878 H 1 ****1 0.0265 37 H -3.7991 1.9075 -2.1806 H 1 ****1 0.0270 38 H -5.5313 2.2362 -2.0340 H 1 ****1 0.0270 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 15 16 1 18 16 17 1 19 17 18 1 20 18 4 1 21 3 19 1 22 4 20 1 23 5 21 1 24 5 22 1 25 6 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 13 29 1 32 13 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 @MOLECULE DC-LH-0000054 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0600 -0.6037 0.9543 C.ar 1 ****1 0.1962 2 N1 -2.8227 0.1149 0.0334 N.pl3 1 ****1 -0.2001 3 C2 -3.9575 0.9696 0.4466 C.3 1 ****1 0.1519 4 C3 -4.8395 1.0685 -0.8137 C.3 1 ****1 0.0261 5 C4 -4.6429 -0.3081 -1.4391 C.3 1 ****1 0.0147 6 C5 -3.1598 -0.5961 -1.2150 C.3 1 ****1 0.1397 7 C6 -0.9530 -1.3616 0.5258 C.ar 1 ****1 0.0093 8 C7 -0.1634 -2.1009 1.4177 C.ar 1 ****1 -0.0435 9 C8 -0.4492 -2.0769 2.7819 C.ar 1 ****1 0.0371 10 C9 -1.5450 -1.3346 3.2322 C.ar 1 ****1 -0.0435 11 C10 -2.3239 -0.6032 2.3301 C.ar 1 ****1 0.0093 12 C11 0.3985 -2.8388 3.7415 C.2 1 ****1 0.2438 13 N2 0.4629 -2.3162 5.0184 N.am 1 ****1 -0.3144 14 O1 1.0010 -3.8491 3.3822 O.2 1 ****1 -0.2702 15 C12 -3.5155 2.3220 1.0166 C.3 1 ****1 0.0090 16 C13 -3.1340 3.3582 -0.0354 C.3 1 ****1 -0.0470 17 C14 -4.2317 3.5097 -1.0783 C.3 1 ****1 -0.0524 18 C15 -4.4585 2.1865 -1.7908 C.3 1 ****1 -0.0440 19 C16 1.2677 -2.9204 6.0463 C.3 1 ****1 0.0004 20 H -4.5040 0.5525 1.2665 H 1 ****1 0.1059 21 H -5.8500 1.3214 -0.5690 H 1 ****1 0.0367 22 H -4.8749 -0.2899 -2.4835 H 1 ****1 0.0331 23 H -5.2804 -1.0537 -1.0118 H 1 ****1 0.0331 24 H -2.5759 -0.2235 -2.0305 H 1 ****1 0.1019 25 H -2.9571 -1.6447 -1.1501 H 1 ****1 0.1019 26 H -0.7150 -1.3731 -0.4783 H 1 ****1 0.0683 27 H 0.6278 -2.6619 1.0651 H 1 ****1 0.0627 28 H -1.7806 -1.3263 4.2369 H 1 ****1 0.0627 29 H -3.1160 -0.0471 2.6882 H 1 ****1 0.0683 30 H -0.0566 -1.5074 5.2311 H 1 ****1 0.1487 31 H -2.6665 2.1575 1.6467 H 1 ****1 0.0329 32 H -4.3574 2.7196 1.5438 H 1 ****1 0.0329 33 H -2.2318 3.0484 -0.5202 H 1 ****1 0.0267 34 H -2.9949 4.3011 0.4509 H 1 ****1 0.0267 35 H -3.9417 4.2516 -1.7927 H 1 ****1 0.0265 36 H -5.1380 3.8071 -0.5934 H 1 ****1 0.0265 37 H -3.5592 1.9093 -2.2999 H 1 ****1 0.0270 38 H -5.2677 2.3152 -2.4790 H 1 ****1 0.0270 39 H 1.7625 -3.7829 5.6511 H 1 ****1 0.0426 40 H 0.6420 -3.2116 6.8641 H 1 ****1 0.0426 41 H 1.9970 -2.2162 6.3884 H 1 ****1 0.0426 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 3 20 1 23 4 21 1 24 5 22 1 25 5 23 1 26 6 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 10 28 1 31 11 29 1 32 13 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 19 41 1 @MOLECULE DC-LH-0000055 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8889 -0.3404 0.6979 C.ar 1 ****1 0.1962 2 N1 -2.8724 0.2120 -0.1130 N.pl3 1 ****1 -0.2001 3 C2 -4.0175 1.0008 0.3855 C.3 1 ****1 0.1519 4 C3 -4.9698 1.0723 -0.8303 C.3 1 ****1 0.0261 5 C4 -4.7665 -0.2992 -1.4649 C.3 1 ****1 0.0147 6 C5 -3.2636 -0.5408 -1.3193 C.3 1 ****1 0.1397 7 C6 -1.9109 -0.2716 2.0987 C.ar 1 ****1 0.0093 8 C7 -0.8821 -0.8148 2.8871 C.ar 1 ****1 -0.0435 9 C8 0.2026 -1.4586 2.2877 C.ar 1 ****1 0.0371 10 C9 0.2598 -1.5255 0.8969 C.ar 1 ****1 -0.0435 11 C10 -0.7705 -0.9722 0.1238 C.ar 1 ****1 0.0093 12 C11 1.2877 -2.0126 3.1476 C.2 1 ****1 0.2441 13 N2 1.9692 -3.1029 2.6394 N.am 1 ****1 -0.3116 14 O1 1.5208 -1.5177 4.2419 O.2 1 ****1 -0.2702 15 C12 -3.6346 2.3801 0.9321 C.3 1 ****1 0.0090 16 C13 -3.3005 3.4116 -0.1395 C.3 1 ****1 -0.0470 17 C14 -4.4280 3.5299 -1.1535 C.3 1 ****1 -0.0524 18 C15 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5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 19 20 1 23 19 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 10 30 1 33 11 31 1 34 13 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 21 47 1 @MOLECULE DC-LH-0000057 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0713 -0.5005 0.7185 C.ar 1 ****1 0.1962 2 N1 -2.9545 0.1407 -0.1480 N.pl3 1 ****1 -0.2001 3 C2 -4.0762 0.9759 0.3349 C.3 1 ****1 0.1519 4 C3 -5.0347 1.0520 -0.8714 C.3 1 ****1 0.0261 5 C4 -4.8693 -0.3338 -1.4849 C.3 1 ****1 0.0147 6 C5 -3.3716 -0.6094 -1.3493 C.3 1 ****1 0.1397 7 C6 -2.1764 -0.4241 2.1159 C.ar 1 ****1 0.0093 8 C7 -1.2749 -1.0775 2.9652 C.ar 1 ****1 -0.0435 9 C8 -0.2190 -1.8175 2.4359 C.ar 1 ****1 0.0371 10 C9 -0.0852 -1.9127 1.0493 C.ar 1 ****1 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32 H 2.2360 -2.3501 2.0109 H 1 ****1 0.1493 33 H -2.7638 2.2073 1.4658 H 1 ****1 0.0329 34 H -4.4652 2.7424 1.4094 H 1 ****1 0.0329 35 H -2.4253 3.0485 -0.7429 H 1 ****1 0.0267 36 H -3.1501 4.3158 0.2383 H 1 ****1 0.0267 37 H -4.1918 4.2159 -1.9636 H 1 ****1 0.0265 38 H -5.3327 3.8015 -0.7004 H 1 ****1 0.0265 39 H -3.8400 1.8676 -2.4421 H 1 ****1 0.0270 40 H -5.5581 2.2663 -2.5341 H 1 ****1 0.0270 41 H 2.2922 -3.7570 4.2863 H 1 ****1 0.0498 42 H 4.7042 -2.5296 5.0416 H 1 ****1 0.0284 43 H 4.5500 -1.4205 4.0235 H 1 ****1 0.0284 44 H 4.5408 -3.4391 2.0742 H 1 ****1 0.0284 45 H 4.9464 -4.5079 3.0657 H 1 ****1 0.0284 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 19 20 1 23 19 21 1 24 21 20 1 25 3 22 1 26 4 23 1 27 5 24 1 28 5 25 1 29 6 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 13 32 1 36 15 33 1 37 15 34 1 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18 C15 -5.9989 -0.2351 0.5073 C.3 1 ****1 -0.0440 19 C16 4.6235 1.8842 -0.4400 C.3 1 ****1 0.0147 20 C17 4.8776 3.2777 0.0489 C.3 1 ****1 -0.0254 21 C18 4.1677 4.4472 -0.5931 C.3 1 ****1 -0.0485 22 C19 5.6485 4.2804 -0.7748 C.3 1 ****1 -0.0485 23 H -3.2656 1.3686 1.9632 H 1 ****1 0.1059 24 H -5.6190 0.6936 2.2999 H 1 ****1 0.0367 25 H -5.1545 -1.9419 2.3070 H 1 ****1 0.0331 26 H -4.0917 -1.0094 3.2660 H 1 ****1 0.0331 27 H -3.6186 -2.2448 0.5807 H 1 ****1 0.1019 28 H -2.4621 -1.9855 1.8221 H 1 ****1 0.1019 29 H -1.3917 1.8697 1.1662 H 1 ****1 0.0683 30 H 0.9932 2.0927 0.8797 H 1 ****1 0.0627 31 H 1.1437 -1.7466 -0.8192 H 1 ****1 0.0627 32 H -1.2444 -1.9748 -0.4890 H 1 ****1 0.0683 33 H 2.5870 2.3299 -0.1816 H 1 ****1 0.1490 34 H -3.0993 2.2374 -0.2798 H 1 ****1 0.0329 35 H -4.5032 2.7367 0.6926 H 1 ****1 0.0329 36 H -4.5033 0.7785 -1.5591 H 1 ****1 0.0267 37 H -5.2090 2.3896 -1.5440 H 1 ****1 0.0267 38 H -6.9027 0.6539 -1.2020 H 1 ****1 0.0265 39 H -6.7537 1.7220 0.1860 H 1 ****1 0.0265 40 H -5.5824 -1.0230 -0.0848 H 1 ****1 0.0270 41 H -6.9263 -0.5290 0.9526 H 1 ****1 0.0270 42 H 4.8611 1.8167 -1.4811 H 1 ****1 0.0465 43 H 5.2337 1.1875 0.0959 H 1 ****1 0.0465 44 H 4.9760 2.8889 1.0409 H 1 ****1 0.0316 45 H 3.7899 5.2425 0.0150 H 1 ****1 0.0269 46 H 3.3325 4.5545 -1.2533 H 1 ****1 0.0269 47 H 6.3251 4.9574 -0.2965 H 1 ****1 0.0269 48 H 6.3037 4.2202 -1.6186 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 20 1 26 3 23 1 27 4 24 1 28 5 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 10 31 1 35 11 32 1 36 13 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 @MOLECULE DC-LH-0000059 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 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49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 @MOLECULE DC-LH-0000061 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4507 -0.0982 0.3769 C.ar 1 ****1 0.1962 2 N1 -2.8369 -0.1202 0.4477 N.pl3 1 ****1 -0.2001 3 C2 -3.6150 -1.3640 0.5901 C.3 1 ****1 0.1519 4 C3 -5.0589 -0.8888 0.3479 C.3 1 ****1 0.0261 5 C4 -4.8595 0.1028 -0.7963 C.3 1 ****1 0.0147 6 C5 -3.5498 0.8135 -0.4461 C.3 1 ****1 0.1397 7 C6 -0.7606 1.1249 0.3259 C.ar 1 ****1 0.0093 8 C7 0.6361 1.1790 0.2577 C.ar 1 ****1 -0.0435 9 C8 1.3746 -0.0028 0.2456 C.ar 1 ****1 0.0371 10 C9 0.7176 -1.2275 0.3255 C.ar 1 ****1 -0.0435 11 C10 -0.6758 -1.2653 0.3828 C.ar 1 ****1 0.0093 12 C11 2.8577 0.0766 0.1618 C.2 1 ****1 0.2441 13 N2 3.4717 -0.9679 -0.4964 N.am 1 ****1 -0.3111 14 O1 3.4490 1.0354 0.6252 O.2 1 ****1 -0.2702 15 C12 -3.4386 -2.0735 1.9351 C.3 1 ****1 0.0090 16 C13 -4.0565 -1.3262 3.1063 C.3 1 ****1 -0.0470 17 C14 -5.5251 -1.0298 2.8454 C.3 1 ****1 -0.0524 18 C15 -5.7019 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20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 20 1 29 3 26 1 30 4 27 1 31 5 28 1 32 5 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 11 35 1 39 13 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 @MOLECULE DC-LH-0000062 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8260 0.1875 0.2057 C.ar 1 ****1 0.1962 2 N1 -3.1991 -0.0379 0.2792 N.pl3 1 ****1 -0.2001 3 C2 -3.8090 -1.2985 -0.1993 C.3 1 ****1 0.1519 4 C3 -5.2921 -0.9389 -0.3992 C.3 1 ****1 0.0261 5 C4 -5.1887 0.4929 -0.9146 C.3 1 ****1 0.0147 6 C5 -4.0727 1.1017 -0.0641 C.3 1 ****1 0.1397 7 C6 -1.2647 1.3638 0.7317 C.ar 1 ****1 0.0093 8 C7 0.1156 1.6054 0.7021 C.ar 1 ****1 -0.0435 9 C8 0.9814 0.6607 0.1536 C.ar 1 ****1 0.0371 10 C9 0.4497 -0.5171 -0.3744 C.ar 1 ****1 -0.0435 11 C10 -0.9327 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-0.9627 0.4819 C.3 1 ****1 0.0261 5 C4 -4.9670 0.0559 -0.6484 C.3 1 ****1 0.0147 6 C5 -3.6487 0.7767 -0.3523 C.3 1 ****1 0.1397 7 C6 -0.8132 1.0920 0.2733 C.ar 1 ****1 0.0093 8 C7 0.5743 1.1563 0.1125 C.ar 1 ****1 -0.0435 9 C8 1.3214 -0.0212 0.0520 C.ar 1 ****1 0.0371 10 C9 0.6735 -1.2510 0.1085 C.ar 1 ****1 -0.0435 11 C10 -0.7155 -1.2986 0.2408 C.ar 1 ****1 0.0093 12 C11 2.8005 -0.0076 -0.0786 C.2 1 ****1 0.2441 13 N2 3.4347 1.0595 0.5225 N.am 1 ****1 -0.3110 14 O1 3.3846 -0.9162 -0.6466 O.2 1 ****1 -0.2702 15 C12 -3.3770 -2.1604 1.9540 C.3 1 ****1 0.0090 16 C13 -3.9411 -1.4462 3.1729 C.3 1 ****1 -0.0470 17 C14 -5.4257 -1.1675 2.9952 C.3 1 ****1 -0.0524 18 C15 -5.6767 -0.3239 1.7521 C.3 1 ****1 -0.0440 19 C16 4.8737 1.1961 0.5086 C.3 1 ****1 0.0173 20 C17 5.3872 1.9488 -0.7297 C.3 1 ****1 0.0057 21 C18 6.9206 1.9223 -0.7647 C.3 1 ****1 0.1052 22 C19 7.5625 2.8084 0.3004 C.3 1 ****1 -0.0214 23 C20 7.0305 4.2394 0.2435 C.3 1 ****1 -0.0504 24 C21 5.5060 4.2907 0.2839 C.3 1 ****1 -0.0526 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1.7652 1.3708 H 1 ****1 0.0466 48 H 4.9941 1.4425 -1.5864 H 1 ****1 0.0344 49 H 7.2251 0.9135 -0.5787 H 1 ****1 0.0654 50 H 8.6209 2.8259 0.1446 H 1 ****1 0.0293 51 H 7.3219 2.4020 1.2605 H 1 ****1 0.0293 52 H 7.3665 4.6959 -0.6641 H 1 ****1 0.0266 53 H 7.3991 4.7608 1.1020 H 1 ****1 0.0266 54 H 5.1882 5.3006 0.1285 H 1 ****1 0.0265 55 H 5.1839 3.9318 1.2390 H 1 ****1 0.0265 56 H 5.1320 3.8086 -1.7538 H 1 ****1 0.0269 57 H 3.8282 3.3887 -0.6309 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 21 26 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 20 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 @MOLECULE DC-LH-0000064 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6342 1.4164 0.8885 C.ar 1 ****1 0.1962 2 N1 -2.9705 1.4763 1.2906 N.pl3 1 ****1 -0.2001 3 C2 -3.5736 0.3878 2.0920 C.3 1 ****1 0.1519 4 C3 -5.0853 0.5297 1.8390 C.3 1 ****1 0.0261 5 C4 -5.1061 0.9320 0.3676 C.3 1 ****1 0.0147 6 C5 -3.9172 1.8914 0.2340 C.3 1 ****1 0.1397 7 C6 -0.9283 2.6100 0.6632 C.ar 1 ****1 0.0093 8 C7 0.4348 2.6122 0.3171 C.ar 1 ****1 -0.0435 9 C8 1.1280 1.4036 0.1809 C.ar 1 ****1 0.0371 10 C9 0.4272 0.2085 0.3505 C.ar 1 ****1 -0.0435 11 C10 -0.9310 0.2192 0.7001 C.ar 1 ****1 0.0093 12 C11 2.5829 1.3341 -0.1504 C.2 1 ****1 0.2441 13 N2 3.3582 2.3800 0.3086 N.am 1 ****1 -0.3111 14 O1 3.0397 0.3693 -0.7603 O.2 1 ****1 -0.2702 15 C12 -3.1836 0.4478 3.5703 C.3 1 ****1 0.0090 16 C13 -3.9140 1.5251 4.3670 C.3 1 ****1 -0.0470 17 C14 -5.4222 1.4119 4.1883 C.3 1 ****1 -0.0524 18 C15 -5.7914 1.5676 2.7209 C.3 1 ****1 -0.0440 19 C16 4.7870 2.4760 0.0689 C.3 1 ****1 0.0150 20 C17 5.1224 3.2044 -1.2525 C.3 1 ****1 -0.0229 21 C18 6.6592 3.2860 -1.4561 C.3 1 ****1 -0.0396 22 C19 7.3082 4.3210 -0.5184 C.3 1 ****1 -0.0502 23 C20 6.6355 5.6916 -0.5707 C.3 1 ****1 -0.0528 24 C21 5.1279 5.6007 -0.3621 C.3 1 ****1 -0.0527 25 C22 4.4840 4.6064 -1.3243 C.3 1 ****1 -0.0485 26 C23 7.0146 3.5775 -2.9206 C.3 1 ****1 -0.0621 27 H -3.2171 -0.5784 1.8018 H 1 ****1 0.1059 28 H -5.6215 -0.3652 2.0767 H 1 ****1 0.0367 29 H -6.0231 1.4246 0.1200 H 1 ****1 0.0331 30 H -5.0366 0.0924 -0.2921 H 1 ****1 0.0331 31 H -4.2311 2.9029 0.3864 H 1 ****1 0.1019 32 H -3.4756 1.8513 -0.7398 H 1 ****1 0.1019 33 H -1.4240 3.5106 0.7542 H 1 ****1 0.0683 34 H 0.9253 3.5071 0.1632 H 1 ****1 0.0627 35 H 0.9133 -0.6920 0.2172 H 1 ****1 0.0627 36 H -1.4255 -0.6784 0.8219 H 1 ****1 0.0683 37 H 2.9208 3.0959 0.8237 H 1 ****1 0.1490 38 H -2.1327 0.6390 3.6325 H 1 ****1 0.0329 39 H -3.4602 -0.4926 3.9995 H 1 ****1 0.0329 40 H -3.5933 2.4880 4.0282 H 1 ****1 0.0267 41 H -3.6841 1.3952 5.4039 H 1 ****1 0.0267 42 H -5.9040 2.1795 4.7572 H 1 ****1 0.0265 43 H -5.7424 0.4492 4.5283 H 1 ****1 0.0265 44 H -5.5092 2.5471 2.3955 H 1 ****1 0.0270 45 H -6.8468 1.4185 2.6273 H 1 ****1 0.0270 46 H 5.1944 1.4875 0.0279 H 1 ****1 0.0465 47 H 5.2114 3.0459 0.8689 H 1 ****1 0.0465 48 H 4.7002 2.6277 -2.0489 H 1 ****1 0.0318 49 H 7.0587 2.3265 -1.2022 H 1 ****1 0.0301 50 H 8.3345 4.4359 -0.7982 H 1 ****1 0.0268 51 H 7.2005 3.9538 0.4809 H 1 ****1 0.0268 52 H 6.8252 6.1324 -1.5270 H 1 ****1 0.0265 53 H 7.0414 6.2875 0.2199 H 1 ****1 0.0265 54 H 4.6968 6.5669 -0.5220 H 1 ****1 0.0265 55 H 4.9492 5.2618 0.6370 H 1 ****1 0.0265 56 H 4.5893 4.9791 -2.3217 H 1 ****1 0.0269 57 H 3.4563 4.5066 -1.0435 H 1 ****1 0.0269 58 H 6.6246 4.5343 -3.1986 H 1 ****1 0.0233 59 H 6.5884 2.8227 -3.5480 H 1 ****1 0.0233 60 H 8.0783 3.5786 -3.0361 H 1 ****1 0.0233 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 21 26 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 20 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 26 60 1 @MOLECULE DC-LH-0000065 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4500 0.1542 0.5542 C.ar 1 ****1 0.1962 2 N1 -2.8304 0.1921 0.6873 N.pl3 1 ****1 -0.2001 3 C2 -3.5719 -0.7280 1.5646 C.3 1 ****1 0.1519 4 C3 -5.0320 -0.4963 1.1327 C.3 1 ****1 0.0261 5 C4 -4.8774 -0.4045 -0.3843 C.3 1 ****1 0.0147 6 C5 -3.5727 0.3804 -0.5749 C.3 1 ****1 0.1397 7 C6 -0.7733 1.3476 0.2623 C.ar 1 ****1 0.0093 8 C7 0.6175 1.3894 0.1320 C.ar 1 ****1 -0.0435 9 C8 1.3686 0.2212 0.2759 C.ar 1 ****1 0.0371 10 C9 0.7115 -0.9843 0.5384 C.ar 1 ****1 -0.0435 11 C10 -0.6836 -1.0096 0.6878 C.ar 1 ****1 0.0093 12 C11 2.8503 0.2329 0.1233 C.2 1 ****1 0.2441 13 N2 3.4770 1.4163 0.4488 N.am 1 ****1 -0.3111 14 O1 3.4475 -0.7710 -0.2620 O.2 1 ****1 -0.2702 15 C12 -3.3412 -0.4628 3.0516 C.3 1 ****1 0.0090 16 C13 -3.9393 0.8562 3.5311 C.3 1 ****1 -0.0470 17 C14 -5.4252 0.9325 3.2028 C.3 1 ****1 -0.0524 18 C15 -5.6609 0.7852 1.7057 C.3 1 ****1 -0.0440 19 C16 4.9137 1.5829 0.3768 C.3 1 ****1 0.0148 20 C17 5.2812 3.0590 0.1423 C.3 1 ****1 -0.0241 21 C18 4.6942 3.6196 -1.1685 C.3 1 ****1 -0.0324 22 C19 5.3974 3.0749 -2.4129 C.3 1 ****1 0.0343 23 C20 6.9061 3.3091 -2.3476 C.3 1 ****1 -0.0367 24 C21 7.5069 2.7324 -1.0680 C.3 1 ****1 -0.0514 25 C22 6.8024 3.2682 0.1773 C.3 1 ****1 -0.0487 26 Cl1 4.7302 3.8688 -3.8710 Cl 1 ****1 -0.1218 27 H -3.2575 -1.7455 1.4609 H 1 ****1 0.1059 28 H -5.6920 -1.2621 1.4833 H 1 ****1 0.0367 29 H -5.7032 0.1179 -0.8202 H 1 ****1 0.0331 30 H -4.8543 -1.3647 -0.8558 H 1 ****1 0.0331 31 H -3.7777 1.4174 -0.7404 H 1 ****1 0.1019 32 H -3.0176 0.0403 -1.4241 H 1 ****1 0.1019 33 H -1.3162 2.2168 0.1406 H 1 ****1 0.0683 34 H 1.0897 2.2844 -0.0708 H 1 ****1 0.0627 35 H 1.2539 -1.8582 0.6225 H 1 ****1 0.0627 36 H -1.1536 -1.9035 0.9003 H 1 ****1 0.0683 37 H 2.9265 2.1782 0.7416 H 1 ****1 0.1490 38 H -2.2869 -0.4432 3.2332 H 1 ****1 0.0329 39 H -3.8299 -1.2465 3.5920 H 1 ****1 0.0329 40 H -3.4324 1.6660 3.0493 H 1 ****1 0.0267 41 H -3.8207 0.9187 4.5926 H 1 ****1 0.0267 42 H -5.8069 1.8785 3.5259 H 1 ****1 0.0265 43 H -5.9275 0.1339 3.7075 H 1 ****1 0.0265 44 H -5.2338 1.6298 1.2066 H 1 ****1 0.0270 45 H -6.7176 0.7271 1.5476 H 1 ****1 0.0270 46 H 5.2952 0.9937 -0.4308 H 1 ****1 0.0465 47 H 5.3428 1.2655 1.3042 H 1 ****1 0.0465 48 H 4.8386 3.6070 0.9477 H 1 ****1 0.0316 49 H 4.7924 4.6850 -1.1591 H 1 ****1 0.0282 50 H 3.6694 3.3160 -1.2186 H 1 ****1 0.0282 51 H 5.2262 2.0197 -2.4588 H 1 ****1 0.0465 52 H 7.0962 4.3617 -2.3773 H 1 ****1 0.0279 53 H 7.3588 2.8167 -3.1827 H 1 ****1 0.0279 54 H 8.5427 2.9965 -1.0213 H 1 ****1 0.0266 55 H 7.3833 1.6698 -1.0904 H 1 ****1 0.0266 56 H 7.0008 4.3167 0.2568 H 1 ****1 0.0268 57 H 7.1811 2.7254 1.0180 H 1 ****1 0.0268 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 22 23 1 26 22 26 1 27 23 24 1 28 24 25 1 29 25 20 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 @MOLECULE DC-LH-0000066 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4846 0.1454 0.5494 C.ar 1 ****1 0.1962 2 N1 -2.8703 0.1033 0.6212 N.pl3 1 ****1 -0.2001 3 C2 -3.7133 1.2951 0.4039 C.3 1 ****1 0.1519 4 C3 -5.1100 0.7992 0.8127 C.3 1 ****1 0.0261 5 C4 -4.7772 -0.0343 2.0490 C.3 1 ****1 0.0147 6 C5 -3.4611 -0.7327 1.6844 C.3 1 ****1 0.1397 7 C6 -0.7895 1.3404 0.3197 C.ar 1 ****1 0.0093 8 C7 0.5988 1.3884 0.2049 C.ar 1 ****1 -0.0435 9 C8 1.3408 0.2220 0.3401 C.ar 1 ****1 0.0371 10 C9 0.6840 -0.9895 0.5671 C.ar 1 ****1 -0.0435 11 C10 -0.7135 -1.0223 0.6668 C.ar 1 ****1 0.0093 12 C11 2.8238 0.2221 0.2222 C.2 1 ****1 0.2441 13 N2 3.4602 1.3812 0.6137 N.am 1 ****1 -0.3111 14 O1 3.4053 -0.7697 -0.1766 O.2 1 ****1 -0.2702 15 C12 -3.6818 1.8536 -1.0214 C.3 1 ****1 0.0090 16 C13 -4.3165 0.9276 -2.0445 C.3 1 ****1 -0.0470 17 C14 -5.7457 0.5931 -1.6491 C.3 1 ****1 -0.0524 18 C15 -5.8030 -0.0480 -0.2675 C.3 1 ****1 -0.0440 19 C16 4.9005 1.5169 0.5616 C.3 1 ****1 0.0147 20 C17 5.4005 2.0294 -0.8034 C.3 1 ****1 -0.0252 21 C18 6.9346 2.1638 -0.8225 C.3 1 ****1 -0.0462 22 C19 7.4382 3.3187 0.0584 C.3 1 ****1 -0.0436 23 C20 6.7779 4.6407 -0.3551 C.3 1 ****1 -0.0504 24 C21 5.2535 4.5429 -0.3693 C.3 1 ****1 -0.0525 25 C22 4.7638 3.3686 -1.2135 C.3 1 ****1 -0.0488 26 C23 8.9608 3.4265 -0.0074 C.3 1 ****1 -0.0624 27 H -3.3663 2.1335 0.9711 H 1 ****1 0.1059 28 H -5.8055 1.5957 0.9765 H 1 ****1 0.0367 29 H -5.5472 -0.7516 2.2424 H 1 ****1 0.0331 30 H -4.6957 0.5594 2.9354 H 1 ****1 0.0331 31 H -3.6473 -1.7232 1.3250 H 1 ****1 0.1019 32 H -2.8101 -0.8318 2.5279 H 1 ****1 0.1019 33 H -1.3256 2.2178 0.2322 H 1 ****1 0.0683 34 H 1.0731 2.2862 0.0204 H 1 ****1 0.0627 35 H 1.2281 -1.8613 0.6615 H 1 ****1 0.0627 36 H -1.1866 -1.9248 0.8302 H 1 ****1 0.0683 37 H 2.9198 2.1377 0.9378 H 1 ****1 0.1490 38 H -2.6616 2.0180 -1.2991 H 1 ****1 0.0329 39 H -4.2506 2.7599 -1.0188 H 1 ****1 0.0329 40 H -3.7468 0.0237 -2.1020 H 1 ****1 0.0267 41 H -4.3274 1.4192 -2.9949 H 1 ****1 0.0267 42 H -6.1555 -0.0871 -2.3662 H 1 ****1 0.0265 43 H -6.3102 1.5017 -1.6233 H 1 ****1 0.0265 44 H -5.3221 -1.0028 -0.3136 H 1 ****1 0.0270 45 H -6.8342 -0.1352 0.0043 H 1 ****1 0.0270 46 H 5.3415 0.5605 0.7507 H 1 ****1 0.0465 47 H 5.1844 2.2365 1.3009 H 1 ****1 0.0465 48 H 5.0967 1.2930 -1.5178 H 1 ****1 0.0316 49 H 7.2508 2.3381 -1.8298 H 1 ****1 0.0271 50 H 7.3442 1.2558 -0.4317 H 1 ****1 0.0271 51 H 7.1651 3.1116 1.0720 H 1 ****1 0.0298 52 H 7.1158 4.9030 -1.3359 H 1 ****1 0.0268 53 H 7.0533 5.3848 0.3628 H 1 ****1 0.0268 54 H 4.8529 5.4493 -0.7729 H 1 ****1 0.0265 55 H 4.9228 4.3878 0.6364 H 1 ****1 0.0265 56 H 5.0041 3.5611 -2.2383 H 1 ****1 0.0268 57 H 3.7082 3.2820 -1.0614 H 1 ****1 0.0268 58 H 9.2606 3.6338 -1.0134 H 1 ****1 0.0232 59 H 9.3979 2.5036 0.3120 H 1 ****1 0.0232 60 H 9.2903 4.2177 0.6332 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 22 23 1 26 22 26 1 27 23 24 1 28 24 25 1 29 25 20 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 26 60 1 @MOLECULE DC-LH-0000067 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5749 -0.1046 0.6678 C.ar 1 ****1 0.1962 2 N1 -2.9609 -0.0472 0.7937 N.pl3 1 ****1 -0.2001 3 C2 -3.7751 -1.2683 0.9481 C.3 1 ****1 0.1519 4 C3 -5.1953 -0.8142 0.5620 C.3 1 ****1 0.0261 5 C4 -4.9044 0.1735 -0.5643 C.3 1 ****1 0.0147 6 C5 -3.6621 0.9180 -0.0775 C.3 1 ****1 0.1397 7 C6 -0.8332 1.0792 0.5371 C.ar 1 ****1 0.0093 8 C7 0.5568 1.0691 0.3856 C.ar 1 ****1 -0.0435 9 C8 1.2626 -0.1334 0.4613 C.ar 1 ****1 0.0371 10 C9 0.5508 -1.3274 0.5855 C.ar 1 ****1 -0.0435 11 C10 -0.8466 -1.3052 0.6813 C.ar 1 ****1 0.0093 12 C11 2.7522 -0.1554 0.4451 C.2 1 ****1 0.2441 13 N2 3.3764 0.9456 0.9914 N.am 1 ****1 -0.3111 14 O1 3.3551 -1.1350 -0.0038 O.2 1 ****1 -0.2702 15 C12 -3.6736 -1.8891 2.3448 C.3 1 ****1 0.0090 16 C13 -4.4588 -1.1428 3.4148 C.3 1 ****1 -0.0470 17 C14 -5.9076 -0.9596 2.9899 C.3 1 ****1 -0.0524 18 C15 -5.9850 -0.1553 1.7006 C.3 1 ****1 -0.0440 19 C16 4.8219 1.0405 1.1471 C.3 1 ****1 0.0147 20 C17 5.2962 2.5044 1.2251 C.3 1 ****1 -0.0254 21 C18 4.9578 3.2419 -0.0884 C.3 1 ****1 -0.0486 22 C19 6.1563 3.7220 -0.9146 C.3 1 ****1 -0.0502 23 C20 7.3089 2.7150 -0.9033 C.3 1 ****1 -0.0439 24 C21 7.7458 2.2395 0.4796 C.3 1 ****1 -0.0502 25 C22 6.7811 2.5857 1.6080 C.3 1 ****1 -0.0486 26 C23 6.5983 5.1239 -0.4957 C.3 1 ****1 -0.0624 27 H -3.4353 -2.0698 0.3260 H 1 ****1 0.1059 28 H -5.8247 -1.6370 0.2939 H 1 ****1 0.0367 29 H -5.7239 0.8474 -0.7026 H 1 ****1 0.0331 30 H -4.7580 -0.3055 -1.5098 H 1 ****1 0.0331 31 H -3.9385 1.7921 0.4742 H 1 ****1 0.1019 32 H -3.0476 1.2513 -0.8876 H 1 ****1 0.1019 33 H -1.3284 1.9845 0.5533 H 1 ****1 0.0683 34 H 1.0625 1.9529 0.2173 H 1 ****1 0.0627 35 H 1.0545 -2.2279 0.6067 H 1 ****1 0.0627 36 H -1.3565 -2.1986 0.7644 H 1 ****1 0.0683 37 H 2.8207 1.7015 1.2896 H 1 ****1 0.1490 38 H -2.6431 -1.9028 2.6324 H 1 ****1 0.0329 39 H -4.0970 -2.8695 2.2785 H 1 ****1 0.0329 40 H -4.0143 -0.1820 3.5704 H 1 ****1 0.0267 41 H -4.4355 -1.7140 4.3193 H 1 ****1 0.0267 42 H -6.4383 -0.4413 3.7611 H 1 ****1 0.0265 43 H -6.3453 -1.9220 2.8253 H 1 ****1 0.0265 44 H -5.5847 0.8210 1.8783 H 1 ****1 0.0270 45 H -7.0118 -0.1055 1.4041 H 1 ****1 0.0270 46 H 5.2918 0.5687 0.3096 H 1 ****1 0.0465 47 H 5.0894 0.5559 2.0628 H 1 ****1 0.0465 48 H 4.7681 3.0078 2.0078 H 1 ****1 0.0316 49 H 4.3663 4.0984 0.1595 H 1 ****1 0.0269 50 H 4.4524 2.5249 -0.7011 H 1 ****1 0.0269 51 H 6.5048 4.6488 -0.5092 H 1 ****1 0.0268 52 H 5.8313 3.8368 -1.9276 H 1 ****1 0.0268 53 H 7.7450 1.9591 -1.5223 H 1 ****1 0.0298 54 H 8.6923 2.6864 0.7018 H 1 ****1 0.0268 55 H 7.7845 1.1712 0.4330 H 1 ****1 0.0268 56 H 6.9887 3.5847 1.9302 H 1 ****1 0.0269 57 H 6.9374 1.8570 2.3758 H 1 ****1 0.0269 58 H 6.1582 5.2064 0.4761 H 1 ****1 0.0232 59 H 5.8836 5.4152 -1.2368 H 1 ****1 0.0232 60 H 7.4543 5.7632 -0.5550 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 1 28 24 25 1 29 25 20 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 26 60 1 @MOLECULE DC-LH-0000068 61 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6104 0.1973 0.7978 C.ar 1 ****1 0.1962 2 N1 -2.9934 0.1509 0.9815 N.pl3 1 ****1 -0.2001 3 C2 -3.6694 -1.1137 1.3466 C.3 1 ****1 0.1519 4 C3 -5.1154 -0.9430 0.8471 C.3 1 ****1 0.0261 5 C4 -4.9143 -0.0869 -0.3994 C.3 1 ****1 0.0147 6 C5 -3.8173 0.8958 0.0101 C.3 1 ****1 0.1397 7 C6 -0.9726 1.4069 0.4852 C.ar 1 ****1 0.0093 8 C7 0.4125 1.4895 0.2972 C.ar 1 ****1 -0.0435 9 C8 1.2135 0.3567 0.4165 C.ar 1 ****1 0.0371 10 C9 0.6058 -0.8575 0.7480 C.ar 1 ****1 -0.0435 11 C10 -0.7800 -0.9238 0.9446 C.ar 1 ****1 0.0093 12 C11 2.6955 0.3757 0.2182 C.2 1 ****1 0.2441 13 N2 3.2473 1.5637 -0.2297 N.am 1 ****1 -0.3111 14 O1 3.3519 -0.6296 0.4368 O.2 1 ****1 -0.2702 15 C12 -3.5415 -1.4486 2.8363 C.3 1 ****1 0.0090 16 C13 -4.5185 -0.7004 3.7353 C.3 1 ****1 -0.0470 17 C14 -5.9464 -0.8656 3.2376 C.3 1 ****1 -0.0524 18 C15 -6.0805 -0.2851 1.8386 C.3 1 ****1 -0.0440 19 C16 4.6564 1.7116 -0.5285 C.3 1 ****1 0.0147 20 C17 4.9780 1.4047 -2.0044 C.3 1 ****1 -0.0253 21 C18 4.7059 -0.0591 -2.3897 C.3 1 ****1 -0.0465 22 C19 5.6969 -1.0217 -1.7323 C.3 1 ****1 -0.0263 23 C20 7.1384 -0.6748 -2.1166 C.3 1 ****1 0.0584 24 C21 7.4430 0.7797 -1.7243 C.3 1 ****1 -0.0263 25 C22 6.4378 1.7641 -2.3343 C.3 1 ****1 -0.0465 26 O2 7.3525 -0.7920 -3.5294 O.3 1 ****1 -0.3798 27 C23 7.2992 -2.1278 -4.0117 C.3 1 ****1 0.0368 28 H -3.2138 -1.9667 0.8887 H 1 ****1 0.1059 29 H -5.5893 -1.8878 0.6811 H 1 ****1 0.0367 30 H -5.8147 0.4313 -0.6559 H 1 ****1 0.0331 31 H -4.6536 -0.6642 -1.2618 H 1 ****1 0.0331 32 H -4.2410 1.7672 0.4639 H 1 ****1 0.1019 33 H -3.2463 1.2384 -0.8275 H 1 ****1 0.1019 34 H -1.5418 2.2626 0.3909 H 1 ****1 0.0683 35 H 0.8439 2.3985 0.0680 H 1 ****1 0.0627 36 H 1.1803 -1.7089 0.8485 H 1 ****1 0.0627 37 H -1.2039 -1.8277 1.2062 H 1 ****1 0.0683 38 H 2.6562 2.3416 -0.3503 H 1 ****1 0.1490 39 H -2.5470 -1.2079 3.1493 H 1 ****1 0.0329 40 H -3.7696 -2.4892 2.9363 H 1 ****1 0.0329 41 H -4.2663 0.3394 3.7385 H 1 ****1 0.0267 42 H -4.4515 -1.1033 4.7243 H 1 ****1 0.0267 43 H -6.6135 -0.3535 3.8990 H 1 ****1 0.0265 44 H -6.1903 -1.9070 3.2103 H 1 ****1 0.0265 45 H -5.8722 0.7636 1.8787 H 1 ****1 0.0270 46 H -7.0783 -0.4699 1.4993 H 1 ****1 0.0270 47 H 5.2118 1.0393 0.0915 H 1 ****1 0.0465 48 H 4.9252 2.7301 -0.3403 H 1 ****1 0.0465 49 H 4.3166 2.0148 -2.5833 H 1 ****1 0.0316 50 H 4.7840 -0.1563 -3.4524 H 1 ****1 0.0269 51 H 3.7243 -0.3126 -2.0474 H 1 ****1 0.0269 52 H 5.4801 -2.0194 -2.0525 H 1 ****1 0.0290 53 H 5.5984 -0.9386 -0.6701 H 1 ****1 0.0290 54 H 7.7770 -1.3612 -1.6010 H 1 ****1 0.0596 55 H 8.4245 1.0314 -2.0681 H 1 ****1 0.0290 56 H 7.3735 0.8552 -0.6593 H 1 ****1 0.0290 57 H 6.5588 1.7620 -3.3974 H 1 ****1 0.0269 58 H 6.6354 2.7285 -1.9149 H 1 ****1 0.0269 59 H 7.4675 -2.1325 -5.0684 H 1 ****1 0.0524 60 H 6.3363 -2.5446 -3.8020 H 1 ****1 0.0524 61 H 8.0538 -2.7121 -3.5278 H 1 ****1 0.0524 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 1 28 24 25 1 29 25 20 1 30 26 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 24 55 1 59 24 56 1 60 25 57 1 61 25 58 1 62 27 59 1 63 27 60 1 64 27 61 1 @MOLECULE DC-LH-0000069 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1411 -0.1822 0.9115 C.ar 1 ****1 0.1962 2 N1 -3.5176 0.0441 0.8978 N.pl3 1 ****1 -0.2001 3 C2 -4.4645 -1.0059 0.4613 C.3 1 ****1 0.1519 4 C3 -5.7068 -0.2328 -0.0242 C.3 1 ****1 0.0261 5 C4 -5.0836 1.0441 -0.5792 C.3 1 ****1 0.0147 6 C5 -3.9770 1.3629 0.4242 C.3 1 ****1 0.1397 7 C6 -1.2583 0.8206 1.3472 C.ar 1 ****1 0.0093 8 C7 0.1301 0.6361 1.3589 C.ar 1 ****1 -0.0435 9 C8 0.6765 -0.5774 0.9366 C.ar 1 ****1 0.0371 10 C9 -0.1774 -1.6071 0.5479 C.ar 1 ****1 -0.0435 11 C10 -1.5622 -1.4077 0.5430 C.ar 1 ****1 0.0093 12 C11 2.1430 -0.8206 0.9083 C.2 1 ****1 0.2441 13 N2 2.9345 0.2851 0.6926 N.am 1 ****1 -0.3111 14 O1 2.5823 -1.9611 1.0477 O.2 1 ****1 -0.2702 15 C12 -4.7338 -2.0445 1.5564 C.3 1 ****1 0.0090 16 C13 -5.7713 -1.6219 2.5898 C.3 1 ****1 -0.0470 17 C14 -7.0475 -1.1441 1.9145 C.3 1 ****1 -0.0524 18 C15 -6.7510 0.0732 1.0544 C.3 1 ****1 -0.0440 19 C16 4.3806 0.2067 0.6289 C.3 1 ****1 0.0147 20 C17 5.0371 1.0972 1.6993 C.3 1 ****1 -0.0253 21 C18 6.5714 1.0765 1.5878 C.3 1 ****1 -0.0462 22 C19 7.1853 -0.2481 2.0452 C.3 1 ****1 -0.0214 23 C20 6.7208 -0.6297 3.4456 C.3 1 ****1 0.1010 24 C21 5.2040 -0.6249 3.5767 C.3 1 ****1 -0.0214 25 C22 4.6091 0.7085 3.1256 C.3 1 ****1 -0.0462 26 F1 7.2278 0.2828 4.3243 F 1 ****1 -0.2455 27 H -4.0758 -1.6134 -0.3292 H 1 ****1 0.1059 28 H -6.2771 -0.8057 -0.7252 H 1 ****1 0.0367 29 H -5.8031 1.8351 -0.6198 H 1 ****1 0.0331 30 H -4.7208 0.9314 -1.5795 H 1 ****1 0.0331 31 H -4.3593 1.9445 1.2369 H 1 ****1 0.1019 32 H -3.1861 1.9373 -0.0109 H 1 ****1 0.1019 33 H -1.6453 1.7216 1.6689 H 1 ****1 0.0683 34 H 0.7491 1.3970 1.6797 H 1 ****1 0.0627 35 H 0.2123 -2.5192 0.2629 H 1 ****1 0.0627 36 H -2.1780 -2.1859 0.2595 H 1 ****1 0.0683 37 H 2.5021 1.1620 0.5773 H 1 ****1 0.1490 38 H -3.8135 -2.2375 2.0670 H 1 ****1 0.0329 39 H -5.1298 -2.9084 1.0646 H 1 ****1 0.0329 40 H -5.3705 -0.8271 3.1836 H 1 ****1 0.0267 41 H -6.0053 -2.4663 3.2039 H 1 ****1 0.0267 42 H -7.7685 -0.8841 2.6612 H 1 ****1 0.0265 43 H -7.4344 -1.9272 1.2965 H 1 ****1 0.0265 44 H -6.3821 0.8583 1.6808 H 1 ****1 0.0270 45 H -7.6577 0.3643 0.5664 H 1 ****1 0.0270 46 H 4.7048 0.5285 -0.3387 H 1 ****1 0.0465 47 H 4.6720 -0.8071 0.8082 H 1 ****1 0.0465 48 H 4.6922 2.0926 1.5119 H 1 ****1 0.0316 49 H 6.9681 1.8638 2.1943 H 1 ****1 0.0269 50 H 6.8193 1.2050 0.5549 H 1 ****1 0.0269 51 H 8.2512 -0.1543 2.0467 H 1 ****1 0.0293 52 H 6.8694 -1.0141 1.3682 H 1 ****1 0.0293 53 H 7.0650 -1.6222 3.6488 H 1 ****1 0.0651 54 H 4.9426 -0.7940 4.6004 H 1 ****1 0.0293 55 H 4.8096 -1.3982 2.9511 H 1 ****1 0.0293 56 H 4.9322 1.4733 3.8005 H 1 ****1 0.0269 57 H 3.5442 0.6042 3.1265 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 1 28 24 25 1 29 25 20 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 @MOLECULE DC-LH-0000070 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4667 -0.0131 0.4589 C.ar 1 ****1 0.1962 2 N1 -2.8468 0.0138 0.5337 N.pl3 1 ****1 -0.2001 3 C2 -3.7044 1.1554 0.1706 C.3 1 ****1 0.1519 4 C3 -5.1074 0.6046 0.5013 C.3 1 ****1 0.0261 5 C4 -4.8481 -0.0824 1.8389 C.3 1 ****1 0.0147 6 C5 -3.4630 -0.7219 1.6585 C.3 1 ****1 0.1397 7 C6 -0.6727 1.1376 0.4846 C.ar 1 ****1 0.0093 8 C7 0.7252 1.0669 0.3964 C.ar 1 ****1 -0.0435 9 C8 1.3689 -0.1671 0.2677 C.ar 1 ****1 0.0371 10 C9 0.5971 -1.3324 0.2498 C.ar 1 ****1 -0.0435 11 C10 -0.8000 -1.2459 0.3390 C.ar 1 ****1 0.0093 12 C11 2.8540 -0.1966 0.1798 C.2 1 ****1 0.2441 13 N2 3.4061 -1.2814 -0.4613 N.am 1 ****1 -0.3111 14 O1 3.5248 0.7243 0.6520 O.2 1 ****1 -0.2702 15 C12 -3.6104 1.6101 -1.2857 C.3 1 ****1 0.0090 16 C13 -4.1041 0.5702 -2.2859 C.3 1 ****1 -0.0470 17 C14 -5.5264 0.1281 -1.9634 C.3 1 ****1 -0.0524 18 C15 -5.6249 -0.4055 -0.5412 C.3 1 ****1 -0.0440 19 C16 4.8376 -1.4231 -0.6482 C.3 1 ****1 0.0147 20 C17 5.2312 -2.9075 -0.7128 C.3 1 ****1 -0.0254 21 C18 4.8535 -3.6688 0.5710 C.3 1 ****1 -0.0483 22 C19 5.7885 -3.3783 1.7434 C.3 1 ****1 -0.0417 23 C20 7.2632 -3.6215 1.3975 C.3 1 ****1 0.0544 24 C21 7.6469 -2.8164 0.1465 C.3 1 ****1 -0.0417 25 C22 6.7211 -3.0785 -1.0436 C.3 1 ****1 -0.0483 26 C23 7.6182 -5.1113 1.2896 C.3 1 ****1 0.3929 27 F1 6.5631 -5.9179 1.5345 F 1 ****1 -0.1704 28 F2 8.1075 -5.4457 0.0767 F 1 ****1 -0.1704 29 F3 8.5722 -5.4277 2.1985 F 1 ****1 -0.1704 30 H -3.4213 2.0442 0.6947 H 1 ****1 0.1059 31 H -5.8612 1.3639 0.5157 H 1 ****1 0.0367 32 H -5.5899 -0.8282 2.0348 H 1 ****1 0.0331 33 H -4.8873 0.5944 2.6668 H 1 ****1 0.0331 34 H -3.5564 -1.7613 1.4222 H 1 ****1 0.1019 35 H -2.8733 -0.6625 2.5493 H 1 ****1 0.1019 36 H -1.1261 2.0607 0.5705 H 1 ****1 0.0683 37 H 1.2838 1.9341 0.4268 H 1 ****1 0.0627 38 H 1.0542 -2.2543 0.1711 H 1 ****1 0.0627 39 H -1.3567 -2.1146 0.3159 H 1 ****1 0.0683 40 H 2.8095 -1.9852 -0.8048 H 1 ****1 0.1490 41 H -2.5867 1.8306 -1.5053 H 1 ****1 0.0329 42 H -4.2435 2.4667 -1.3872 H 1 ****1 0.0329 43 H -3.4574 -0.2816 -2.2517 H 1 ****1 0.0267 44 H -4.0984 1.0089 -3.2618 H 1 ****1 0.0267 45 H -5.8162 -0.6426 -2.6467 H 1 ****1 0.0265 46 H -6.1745 0.9746 -2.0546 H 1 ****1 0.0265 47 H -5.0445 -1.3016 -0.4692 H 1 ****1 0.0270 48 H -6.6579 -0.5902 -0.3323 H 1 ****1 0.0270 49 H 5.3467 -0.9598 0.1710 H 1 ****1 0.0465 50 H 5.1131 -0.9532 -1.5692 H 1 ****1 0.0465 51 H 4.6653 -3.3421 -1.5101 H 1 ****1 0.0316 52 H 4.8836 -4.7183 0.3647 H 1 ****1 0.0269 53 H 3.8757 -3.3417 0.8571 H 1 ****1 0.0269 54 H 5.5194 -4.0133 2.5616 H 1 ****1 0.0271 55 H 5.6812 -2.3437 1.9944 H 1 ****1 0.0271 56 H 7.8574 -3.2653 2.2129 H 1 ****1 0.0387 57 H 8.6454 -3.0791 -0.1345 H 1 ****1 0.0271 58 H 7.5605 -1.7794 0.3956 H 1 ****1 0.0271 59 H 6.8797 -4.0813 -1.3812 H 1 ****1 0.0269 60 H 6.9611 -2.3539 -1.7935 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 1 28 24 25 1 29 25 20 1 30 26 27 1 31 26 28 1 32 26 29 1 33 3 30 1 34 4 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 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15 C12 -3.6045 2.1341 -0.2508 C.3 1 ****1 0.0090 16 C13 -4.5404 1.6554 -1.3502 C.3 1 ****1 -0.0470 17 C14 -5.9427 1.4346 -0.8050 C.3 1 ****1 -0.0524 18 C15 -5.9319 0.3985 0.3112 C.3 1 ****1 -0.0440 19 C16 4.7653 -1.3577 -0.8212 C.3 1 ****1 0.0147 20 C17 5.4204 -2.3500 0.1582 C.3 1 ****1 -0.0254 21 C18 6.9227 -2.5216 -0.1272 C.3 1 ****1 -0.0475 22 C19 7.2107 -3.3400 -1.3894 C.3 1 ****1 -0.0364 23 C20 6.4921 -4.6911 -1.4106 C.3 1 ****1 0.0340 24 C21 5.0025 -4.5522 -1.0898 C.3 1 ****1 -0.0364 25 C22 4.7292 -3.7260 0.1687 C.3 1 ****1 -0.0475 26 Cl1 7.2681 -5.8246 -0.2583 Cl 1 ****1 -0.1218 27 H -3.0878 1.8399 1.7005 H 1 ****1 0.1059 28 H -5.5083 1.5568 1.9474 H 1 ****1 0.0367 29 H -5.4670 -1.0774 2.4275 H 1 ****1 0.0331 30 H -4.3374 -0.1494 3.3127 H 1 ****1 0.0331 31 H -3.8880 -1.8863 0.9147 H 1 ****1 0.1019 32 H -2.7977 -1.6017 2.2081 H 1 ****1 0.1019 33 H -1.1273 1.9643 0.9456 H 1 ****1 0.0683 34 H 1.2738 1.8707 0.7513 H 1 ****1 0.0627 35 H 1.0426 -2.2728 0.1012 H 1 ****1 0.0627 36 H -1.3668 -2.1620 0.2672 H 1 ****1 0.0683 37 H 2.7186 -1.8003 -1.0087 H 1 ****1 0.1490 38 H -2.6138 2.1894 -0.6513 H 1 ****1 0.0329 39 H -3.9678 3.0862 0.0754 H 1 ****1 0.0329 40 H -4.1702 0.7346 -1.7502 H 1 ****1 0.0267 41 H -4.5826 2.4024 -2.1151 H 1 ****1 0.0267 42 H -6.5767 1.0917 -1.5958 H 1 ****1 0.0265 43 H -6.3071 2.3601 -0.4105 H 1 ****1 0.0265 44 H -5.6280 -0.5430 -0.0965 H 1 ****1 0.0270 45 H -6.9195 0.3476 0.7197 H 1 ****1 0.0270 46 H 5.2489 -0.4082 -0.7246 H 1 ****1 0.0465 47 H 4.8746 -1.7516 -1.8101 H 1 ****1 0.0465 48 H 5.2984 -1.9193 1.1300 H 1 ****1 0.0316 49 H 7.3726 -3.0163 0.7081 H 1 ****1 0.0269 50 H 7.3288 -1.5442 -0.2841 H 1 ****1 0.0269 51 H 8.2647 -3.5148 -1.4480 H 1 ****1 0.0279 52 H 6.8493 -2.7752 -2.2233 H 1 ****1 0.0279 53 H 6.5737 -5.0823 -2.4031 H 1 ****1 0.0465 54 H 4.5926 -5.5305 -0.9496 H 1 ****1 0.0279 55 H 4.5479 -4.0386 -1.9111 H 1 ****1 0.0279 56 H 5.0794 -4.2751 1.0177 H 1 ****1 0.0269 57 H 3.6746 -3.5498 0.2085 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 19 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 4 1 22 20 19 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 1 28 24 25 1 29 25 20 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 @MOLECULE DC-LH-0000072 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8781 -0.6111 0.7154 C.ar 1 ****1 0.1962 2 N1 -2.7805 0.0845 -0.0850 N.pl3 1 ****1 -0.2000 3 C2 -3.8950 0.8740 0.4815 C.3 1 ****1 0.1521 4 C3 -4.8493 1.0723 -0.7103 C.3 1 ****1 0.0261 5 C4 -4.7134 -0.2642 -1.4338 C.3 1 ****1 0.0147 6 C5 -3.2225 -0.5893 -1.3209 C.3 1 ****1 0.1397 7 C6 -0.7932 -1.3052 0.1455 C.ar 1 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1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 3 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 17 36 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 DC-LH-0000076 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6607 -0.5542 0.8869 C.ar 1 ****1 0.1962 2 N1 -3.2625 0.2185 -0.1054 N.pl3 1 ****1 -0.2000 3 C2 -4.3570 1.1693 0.1824 C.3 1 ****1 0.1521 4 C3 -5.0577 1.3641 -1.1788 C.3 1 ****1 0.0261 5 C4 -4.9189 -0.0219 -1.8002 C.3 1 ****1 0.0147 6 C5 -3.5141 -0.4594 -1.3918 C.3 1 ****1 0.1397 7 C6 -3.0508 -0.5259 2.2334 C.ar 1 ****1 0.0093 8 C7 -2.4564 -1.3585 3.1911 C.ar 1 ****1 -0.0435 9 C8 -1.4326 -2.2392 2.8328 C.ar 1 ****1 0.0371 10 C9 -0.9978 -2.2587 1.5052 C.ar 1 ****1 -0.0435 11 C10 -1.5980 -1.4161 0.5597 C.ar 1 ****1 0.0093 12 C11 -0.8821 -3.1596 3.8633 C.2 1 ****1 0.2441 13 N2 0.4134 -3.5878 3.6787 N.am 1 ****1 -0.3116 14 O1 -1.5734 -3.4900 4.8243 O.2 1 ****1 -0.2702 15 C12 -3.8574 2.4664 0.8269 C.3 1 ****1 0.0116 16 C13 -3.2039 3.4441 -0.1563 C.3 1 ****1 -0.0379 17 C14 -4.1534 3.7279 -1.3213 C.3 1 ****1 -0.0498 18 C15 -4.4456 2.4427 -2.0809 C.3 1 ****1 -0.0437 19 C16 -2.8160 4.7391 0.5557 C.3 1 ****1 -0.0622 20 C17 1.0741 -4.4422 4.6458 C.3 1 ****1 0.0091 21 C18 2.2406 -5.1738 4.0094 C.3 1 ****1 -0.0495 22 H -5.0424 0.8005 0.9166 H 1 ****1 0.1059 23 H -6.0608 1.7164 -1.0581 H 1 ****1 0.0367 24 H -5.0096 0.0261 -2.8653 H 1 ****1 0.0331 25 H -5.6777 -0.7019 -1.4735 H 1 ****1 0.0331 26 H -2.7969 -0.1538 -2.1247 H 1 ****1 0.1019 27 H -3.4325 -1.5230 -1.3085 H 1 ****1 0.1019 28 H -3.7955 0.1254 2.5269 H 1 ****1 0.0683 29 H -2.7782 -1.3209 4.1710 H 1 ****1 0.0627 30 H -0.2352 -2.8932 1.2209 H 1 ****1 0.0627 31 H -1.2480 -1.4283 -0.4110 H 1 ****1 0.0683 32 H 0.9022 -3.3073 2.8714 H 1 ****1 0.1490 33 H -3.1375 2.2131 1.5769 H 1 ****1 0.0332 34 H -4.7167 2.9617 1.2283 H 1 ****1 0.0332 35 H -2.3118 2.9995 -0.5452 H 1 ****1 0.0300 36 H -3.6997 4.4353 -1.9836 H 1 ****1 0.0268 37 H -5.0701 4.1249 -0.9380 H 1 ****1 0.0268 38 H -3.5309 2.0698 -2.4922 H 1 ****1 0.0270 39 H -5.1542 2.6691 -2.8500 H 1 ****1 0.0270 40 H -3.6936 5.2036 0.9543 H 1 ****1 0.0232 41 H -2.3465 5.4021 -0.1406 H 1 ****1 0.0232 42 H -2.1362 4.5184 1.3520 H 1 ****1 0.0232 43 H 0.3720 -5.1584 5.0186 H 1 ****1 0.0459 44 H 1.4450 -3.8340 5.4442 H 1 ****1 0.0459 45 H 1.8830 -5.7865 3.2083 H 1 ****1 0.0245 46 H 2.7188 -5.7889 4.7428 H 1 ****1 0.0245 47 H 2.9427 -4.4621 3.6281 H 1 ****1 0.0245 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 3 22 1 25 4 23 1 26 5 24 1 27 5 25 1 28 6 26 1 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19 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 @MOLECULE DC-LH-0000078 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0072 -0.4624 0.8963 C.ar 1 ****1 0.1962 2 N1 -2.9238 0.1383 0.0432 N.pl3 1 ****1 -0.2000 3 C2 -4.0757 0.9289 0.5201 C.3 1 ****1 0.1521 4 C3 -4.9515 1.0739 -0.7405 C.3 1 ****1 0.0261 5 C4 -4.7827 -0.3000 -1.3835 C.3 1 ****1 0.0147 6 C5 -3.3038 -0.6229 -1.1628 C.3 1 ****1 0.1397 7 C6 -2.1174 -0.4217 2.2904 C.ar 1 ****1 0.0093 8 C7 -1.1798 -1.0431 3.1250 C.ar 1 ****1 -0.0435 9 C8 -0.0924 -1.7354 2.5870 C.ar 1 ****1 0.0371 10 C9 0.0504 -1.7711 1.1990 C.ar 1 ****1 -0.0435 11 C10 -0.8871 -1.1311 0.3761 C.ar 1 ****1 0.0093 12 C11 0.8590 -2.3902 3.5390 C.2 1 ****1 0.2441 13 N2 1.8993 -3.1104 3.0056 N.am 1 ****1 -0.3111 14 O1 0.6796 -2.2781 4.7527 O.2 1 ****1 -0.2702 15 C12 -3.6924 2.2756 1.1390 C.3 1 ****1 0.0116 16 C13 -3.1669 3.2876 0.1183 C.3 1 ****1 -0.0379 17 C14 -4.2129 3.5026 -0.9770 C.3 1 ****1 -0.0498 18 C15 -4.5097 2.1931 -1.6974 C.3 1 ****1 -0.0437 19 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0.0270 41 H -5.3170 2.3743 -2.3759 H 1 ****1 0.0270 42 H -3.6815 5.0132 1.2694 H 1 ****1 0.0232 43 H -2.4314 5.2939 0.0813 H 1 ****1 0.0232 44 H -2.0607 4.4242 1.5508 H 1 ****1 0.0232 45 H 2.9316 -4.8209 3.5222 H 1 ****1 0.0465 46 H 2.5773 -3.7418 4.8497 H 1 ****1 0.0465 47 H 3.9274 -2.4129 4.3772 H 1 ****1 0.0316 48 H 5.4182 -2.2375 1.9938 H 1 ****1 0.0269 49 H 4.5706 -3.2788 1.2949 H 1 ****1 0.0269 50 H 6.3704 -3.7223 3.8643 H 1 ****1 0.0269 51 H 5.6866 -5.0189 3.4871 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 21 1 27 3 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 11 33 1 37 13 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 @MOLECULE DC-LH-0000079 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5971 -0.6231 0.2168 C.ar 1 ****1 0.1962 2 N1 -2.9094 -0.7019 0.6652 N.pl3 1 ****1 -0.2000 3 C2 -3.3651 -1.7318 1.6176 C.3 1 ****1 0.1521 4 C3 -4.9005 -1.6818 1.5000 C.3 1 ****1 0.0261 5 C4 -5.0850 -1.3967 0.0113 C.3 1 ****1 0.0147 6 C5 -3.9728 -0.3989 -0.3072 C.3 1 ****1 0.1397 7 C6 -1.2039 0.4183 -0.6408 C.ar 1 ****1 0.0093 8 C7 0.1164 0.5580 -1.0819 C.ar 1 ****1 -0.0435 9 C8 1.0888 -0.3527 -0.6646 C.ar 1 ****1 0.0371 10 C9 0.7261 -1.3906 0.1939 C.ar 1 ****1 -0.0435 11 C10 -0.5980 -1.5217 0.6180 C.ar 1 ****1 0.0093 12 C11 2.5116 -0.2341 -1.0642 C.2 1 ****1 0.2443 13 N2 2.7544 0.3404 -2.2895 N.am 1 ****1 -0.3085 14 O1 3.3960 -0.6558 -0.3207 O.2 1 ****1 -0.2702 15 C12 -2.8426 -1.5189 3.0429 C.3 1 ****1 0.0116 16 C13 -3.5346 -0.3831 3.8004 C.3 1 ****1 -0.0379 17 C14 -5.0481 -0.5992 3.7927 C.3 1 ****1 -0.0498 18 C15 -5.5755 -0.6084 2.3645 C.3 1 ****1 -0.0437 19 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****1 0.0268 41 H -5.3952 0.3504 1.9251 H 1 ****1 0.0270 42 H -6.6215 -0.8305 2.4038 H 1 ****1 0.0270 43 H -3.2057 -1.2133 5.7430 H 1 ****1 0.0232 44 H -3.4861 0.5113 5.7417 H 1 ****1 0.0232 45 H -1.9479 -0.1241 5.2097 H 1 ****1 0.0232 46 H 4.6891 0.5674 -1.9264 H 1 ****1 0.0498 47 H 4.4403 2.5585 -3.2093 H 1 ****1 0.0283 48 H 3.3105 1.8445 -4.2926 H 1 ****1 0.0283 49 H 6.2068 1.9668 -4.5171 H 1 ****1 0.0266 50 H 5.0885 1.4521 -5.7252 H 1 ****1 0.0266 51 H 6.6209 -0.1729 -3.7909 H 1 ****1 0.0266 52 H 5.9750 -0.6739 -5.2988 H 1 ****1 0.0266 53 H 4.8203 -1.5398 -3.0703 H 1 ****1 0.0283 54 H 3.7790 -1.0684 -4.3269 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 20 1 28 3 25 1 29 4 26 1 30 5 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 10 33 1 37 11 34 1 38 13 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 @MOLECULE DC-LH-0000080 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4135 -0.3627 0.6263 C.ar 1 ****1 0.1962 2 N1 -2.7981 -0.4727 0.6425 N.pl3 1 ****1 -0.2000 3 C2 -3.6535 0.5436 0.0069 C.3 1 ****1 0.1521 4 C3 -5.0456 0.2066 0.5611 C.3 1 ****1 0.0261 5 C4 -4.7089 -0.1064 2.0197 C.3 1 ****1 0.0147 6 C5 -3.3763 -0.8637 1.9415 C.3 1 ****1 0.1397 7 C6 -0.7429 0.8640 0.5510 C.ar 1 ****1 0.0093 8 C7 0.6541 0.9306 0.5253 C.ar 1 ****1 -0.0435 9 C8 1.4071 -0.2405 0.5741 C.ar 1 ****1 0.0371 10 C9 0.7580 -1.4778 0.6293 C.ar 1 ****1 -0.0435 11 C10 -0.6388 -1.5314 0.6691 C.ar 1 ****1 0.0093 12 C11 2.8896 -0.1370 0.5432 C.2 1 ****1 0.2443 13 N2 3.5614 -1.1483 1.2027 N.am 1 ****1 -0.3085 14 O1 3.4401 0.8035 -0.0138 O.2 1 ****1 -0.2702 15 C12 -3.5732 0.5151 -1.5186 C.3 1 ****1 0.0116 16 C13 -4.1999 -0.7418 -2.1316 C.3 1 ****1 -0.0379 17 C14 -5.6478 -0.8937 -1.6541 C.3 1 ****1 -0.0498 18 C15 -5.7188 -0.9860 -0.1335 C.3 1 ****1 -0.0437 19 C16 -4.1312 -0.6843 -3.6567 C.3 1 ****1 -0.0622 20 C17 5.0122 -1.1839 1.2914 C.3 1 ****1 0.0234 21 C18 5.4946 -2.6374 1.3751 C.3 1 ****1 -0.0345 22 C19 5.2438 -3.2749 2.7416 C.3 1 ****1 -0.0514 23 C20 5.8156 -2.4227 3.8686 C.3 1 ****1 -0.0529 24 C21 5.2635 -1.0019 3.8248 C.3 1 ****1 -0.0514 25 C22 5.5192 -0.3420 2.4700 C.3 1 ****1 -0.0345 26 H -3.3582 1.5476 0.2297 H 1 ****1 0.1059 27 H -5.7563 0.9933 0.4161 H 1 ****1 0.0367 28 H -5.4677 -0.7175 2.4621 H 1 ****1 0.0331 29 H -4.6464 0.7738 2.6249 H 1 ****1 0.0331 30 H -3.5402 -1.9204 1.9786 H 1 ****1 0.1019 31 H -2.7285 -0.6279 2.7599 H 1 ****1 0.1019 32 H -1.2909 1.7377 0.5136 H 1 ****1 0.0683 33 H 1.1265 1.8465 0.4703 H 1 ****1 0.0627 34 H 1.3090 -2.3503 0.6408 H 1 ****1 0.0627 35 H -1.1086 -2.4482 0.7310 H 1 ****1 0.0683 36 H 3.0406 -1.8684 1.6265 H 1 ****1 0.1493 37 H -2.5434 0.5567 -1.8060 H 1 ****1 0.0332 38 H -4.1257 1.3562 -1.8823 H 1 ****1 0.0332 39 H -3.6457 -1.5981 -1.8082 H 1 ****1 0.0300 40 H -6.0637 -1.7838 -2.0778 H 1 ****1 0.0268 41 H -6.2007 -0.0331 -1.9681 H 1 ****1 0.0268 42 H -5.2301 -1.8852 0.1787 H 1 ****1 0.0270 43 H -6.7521 -0.9825 0.1441 H 1 ****1 0.0270 44 H -4.6792 0.1655 -4.0065 H 1 ****1 0.0232 45 H -4.5565 -1.5764 -4.0668 H 1 ****1 0.0232 46 H -3.1099 -0.6017 -3.9648 H 1 ****1 0.0232 47 H 5.4231 -0.7479 0.4048 H 1 ****1 0.0498 48 H 6.5459 -2.6592 1.1770 H 1 ****1 0.0283 49 H 4.9391 -3.1998 0.6540 H 1 ****1 0.0283 50 H 5.7067 -4.2393 2.7657 H 1 ****1 0.0266 51 H 4.1866 -3.3564 2.8853 H 1 ****1 0.0266 52 H 6.8805 -2.3858 3.7716 H 1 ****1 0.0265 53 H 5.5351 -2.8650 4.8017 H 1 ****1 0.0265 54 H 5.7369 -0.4214 4.5889 H 1 ****1 0.0266 55 H 4.2060 -1.0481 3.9810 H 1 ****1 0.0266 56 H 6.5727 -0.1938 2.3557 H 1 ****1 0.0283 57 H 4.9834 0.5841 2.4574 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 20 1 29 3 26 1 30 4 27 1 31 5 28 1 32 5 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 11 35 1 39 13 36 1 40 15 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 @MOLECULE DC-LH-0000081 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1910 -0.7826 0.3629 C.ar 1 ****1 0.1962 2 N1 -3.5822 -0.8208 0.3100 N.pl3 1 ****1 -0.2000 3 C2 -4.3112 -1.9604 -0.2870 C.3 1 ****1 0.1521 4 C3 -5.7153 -1.4043 -0.5930 C.3 1 ****1 0.0261 5 C4 -5.4046 0.0487 -0.9442 C.3 1 ****1 0.0147 6 C5 -4.3053 0.4353 0.0481 C.3 1 ****1 0.1397 7 C6 -1.5188 0.2687 1.0087 C.ar 1 ****1 0.0093 8 C7 -0.1187 0.3018 1.1180 C.ar 1 ****1 -0.0435 9 C8 0.6551 -0.7357 0.5964 C.ar 1 ****1 0.0371 10 C9 0.0159 -1.7785 -0.0725 C.ar 1 ****1 -0.0435 11 C10 -1.3832 -1.7979 -0.1739 C.ar 1 ****1 0.0093 12 C11 2.1452 -0.7584 0.7205 C.2 1 ****1 0.2441 13 N2 2.6587 -0.1605 1.8590 N.am 1 ****1 -0.3111 14 O1 2.8265 -1.3007 -0.1341 O.2 1 ****1 -0.2702 15 C12 -4.3030 -3.2058 0.6077 C.3 1 ****1 0.0116 16 C13 -5.2961 -3.1489 1.7723 C.3 1 ****1 -0.0379 17 C14 -6.6994 -2.8607 1.2392 C.3 1 ****1 -0.0498 18 C15 -6.7262 -1.5012 0.5557 C.3 1 ****1 -0.0437 19 C16 -5.2687 -4.4564 2.5629 C.3 1 ****1 -0.0622 20 C17 4.0856 -0.0797 2.1376 C.3 1 ****1 0.0147 21 C18 4.5552 1.3849 2.2660 C.3 1 ****1 -0.0254 22 C19 4.3419 2.1734 0.9625 C.3 1 ****1 -0.0488 23 C20 5.3171 1.7741 -0.1440 C.3 1 ****1 -0.0528 24 C21 6.7703 1.8474 0.3155 C.3 1 ****1 -0.0530 25 C22 7.0061 1.0726 1.6085 C.3 1 ****1 -0.0528 26 C23 6.0282 1.4994 2.7016 C.3 1 ****1 -0.0488 27 H -3.8442 -2.3218 -1.1793 H 1 ****1 0.1059 28 H -6.2024 -1.9685 -1.3607 H 1 ****1 0.0367 29 H -6.2693 0.6656 -0.8150 H 1 ****1 0.0331 30 H -5.1053 0.1737 -1.9638 H 1 ****1 0.0331 31 H -4.7302 0.8218 0.9508 H 1 ****1 0.1019 32 H -3.6633 1.2005 -0.3357 H 1 ****1 0.1019 33 H -2.0707 1.0402 1.4152 H 1 ****1 0.0683 34 H 0.3404 1.0983 1.5869 H 1 ****1 0.0627 35 H 0.5732 -2.5379 -0.4941 H 1 ****1 0.0627 36 H -1.8353 -2.5875 -0.6610 H 1 ****1 0.0683 37 H 2.0303 0.2277 2.5099 H 1 ****1 0.1490 38 H -3.3190 -3.3225 1.0113 H 1 ****1 0.0332 39 H -4.5989 -4.0290 -0.0085 H 1 ****1 0.0332 40 H -5.0136 -2.3588 2.4363 H 1 ****1 0.0300 41 H -7.3949 -2.8625 2.0523 H 1 ****1 0.0268 42 H -6.9686 -3.6160 0.5307 H 1 ****1 0.0268 43 H -6.4964 -0.7479 1.2800 H 1 ****1 0.0270 44 H -7.7035 -1.3630 0.1426 H 1 ****1 0.0270 45 H -5.5479 -5.2665 1.9221 H 1 ****1 0.0232 46 H -5.9573 -4.3939 3.3795 H 1 ****1 0.0232 47 H -4.2818 -4.6242 2.9407 H 1 ****1 0.0232 48 H 4.6227 -0.5483 1.3395 H 1 ****1 0.0465 49 H 4.2747 -0.5754 3.0668 H 1 ****1 0.0465 50 H 3.9464 1.8141 3.0341 H 1 ****1 0.0316 51 H 4.4696 3.2154 1.1697 H 1 ****1 0.0268 52 H 3.3547 1.9533 0.6135 H 1 ****1 0.0268 53 H 5.1846 2.4347 -0.9753 H 1 ****1 0.0265 54 H 5.1089 0.7603 -0.4158 H 1 ****1 0.0265 55 H 7.0294 2.8731 0.4763 H 1 ****1 0.0265 56 H 7.3783 1.4068 -0.4468 H 1 ****1 0.0265 57 H 8.0053 1.2540 1.9455 H 1 ****1 0.0265 58 H 6.8548 0.0323 1.4095 H 1 ****1 0.0265 59 H 6.2293 2.5178 2.9610 H 1 ****1 0.0268 60 H 6.1692 0.8413 3.5334 H 1 ****1 0.0268 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 23 53 1 57 23 54 1 58 24 55 1 59 24 56 1 60 25 57 1 61 25 58 1 62 26 59 1 63 26 60 1 @MOLECULE DC-LH-0000082 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0416 0.0054 0.5882 C.ar 1 ****1 0.1962 2 N1 -3.4187 0.1970 0.7195 N.pl3 1 ****1 -0.2000 3 C2 -4.3444 -0.9520 0.8441 C.3 1 ****1 0.1521 4 C3 -5.7009 -0.4177 0.3504 C.3 1 ****1 0.0261 5 C4 -5.2690 0.5777 -0.7216 C.3 1 ****1 0.0147 6 C5 -4.0357 1.2462 -0.1146 C.3 1 ****1 0.1397 7 C6 -1.1703 1.1048 0.4924 C.ar 1 ****1 0.0093 8 C7 0.2185 0.9452 0.3958 C.ar 1 ****1 -0.0435 9 C8 0.7786 -0.3326 0.4160 C.ar 1 ****1 0.0371 10 C9 -0.0584 -1.4425 0.4877 C.ar 1 ****1 -0.0435 11 C10 -1.4442 -1.2670 0.5859 C.ar 1 ****1 0.0093 12 C11 2.2500 -0.5398 0.3618 C.2 1 ****1 0.2441 13 N2 3.0052 0.4407 0.9779 N.am 1 ****1 -0.3110 14 O1 2.7155 -1.5340 -0.1718 O.2 1 ****1 -0.2702 15 C12 -4.3662 -1.5580 2.2529 C.3 1 ****1 0.0116 16 C13 -5.2499 -0.8165 3.2630 C.3 1 ****1 -0.0379 17 C14 -6.6505 -0.6048 2.6867 C.3 1 ****1 -0.0498 18 C15 -6.5736 0.2396 1.4234 C.3 1 ****1 -0.0437 19 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****1 0.0332 41 H -4.8152 0.1412 3.4601 H 1 ****1 0.0300 42 H -7.2591 -0.1042 3.4105 H 1 ****1 0.0268 43 H -7.0781 -1.5559 2.4468 H 1 ****1 0.0268 44 H -6.1585 1.1944 1.6700 H 1 ****1 0.0270 45 H -7.5638 0.3398 1.0303 H 1 ****1 0.0270 46 H -5.7554 -2.5555 4.4018 H 1 ****1 0.0232 47 H -5.9264 -1.0538 5.2786 H 1 ****1 0.0232 48 H -4.3367 -1.7133 4.9772 H 1 ****1 0.0232 49 H 4.7721 -0.5534 0.6073 H 1 ****1 0.0465 50 H 4.7225 0.4045 2.0940 H 1 ****1 0.0465 51 H 4.7735 2.4105 0.8382 H 1 ****1 0.0330 52 H 5.1850 2.5262 -1.5579 H 1 ****1 0.0269 53 H 3.7378 1.5542 -1.2505 H 1 ****1 0.0269 54 H 5.1848 0.5925 -2.9928 H 1 ****1 0.0265 55 H 4.9542 -0.4604 -1.5965 H 1 ****1 0.0265 56 H 7.3684 1.1864 -2.2404 H 1 ****1 0.0266 57 H 7.2274 -0.5777 -2.2008 H 1 ****1 0.0266 58 H 8.3807 0.4026 -0.2260 H 1 ****1 0.0279 59 H 6.9683 -0.5834 0.1430 H 1 ****1 0.0279 60 H 7.0373 2.4067 0.0304 H 1 ****1 0.0469 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 26 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 25 58 1 62 25 59 1 63 26 60 1 @MOLECULE DC-LH-0000083 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6573 -0.2416 1.2619 C.ar 1 ****1 0.1962 2 N1 -3.0433 -0.2294 1.3748 N.pl3 1 ****1 -0.2000 3 C2 -3.8708 -1.4498 1.2837 C.3 1 ****1 0.1521 4 C3 -5.2969 -0.9117 1.0476 C.3 1 ****1 0.0261 5 C4 -5.0251 0.3028 0.1659 C.3 1 ****1 0.0147 6 C5 -3.7618 0.9116 0.7749 C.3 1 ****1 0.1397 7 C6 -0.9236 0.9493 1.3932 C.ar 1 ****1 0.0093 8 C7 0.4714 0.9810 1.2910 C.ar 1 ****1 -0.0435 9 C8 1.1853 -0.1982 1.0621 C.ar 1 ****1 0.0371 10 C9 0.4874 -1.4008 0.9664 C.ar 1 ****1 -0.0435 11 C10 -0.9112 -1.4135 1.0585 C.ar 1 ****1 0.0093 12 C11 2.6748 -0.2082 0.9338 C.2 1 ****1 0.2441 13 N2 3.2269 0.9597 0.4406 N.am 1 ****1 -0.3110 14 O1 3.3167 -1.2050 1.2275 O.2 1 ****1 -0.2702 15 C12 -3.7643 -2.3689 2.5051 C.3 1 ****1 0.0116 16 C13 -4.4948 -1.8523 3.7480 C.3 1 ****1 -0.0379 17 C14 -5.9591 -1.5662 3.4130 C.3 1 ****1 -0.0498 18 C15 -6.0565 -0.5115 2.3207 C.3 1 ****1 -0.0437 19 C16 -4.3886 -2.8655 4.8876 C.3 1 ****1 -0.0622 20 C17 4.6531 1.1316 0.2403 C.3 1 ****1 0.0173 21 C18 4.9905 1.4169 -1.2344 C.3 1 ****1 0.0057 22 C19 4.5861 0.2757 -2.1827 C.3 1 ****1 -0.0462 23 C20 5.4517 -0.9715 -2.0074 C.3 1 ****1 -0.0526 24 C21 6.9405 -0.6548 -2.1338 C.3 1 ****1 -0.0504 25 C22 7.3690 0.4921 -1.2237 C.3 1 ****1 -0.0214 26 C23 6.4828 1.7177 -1.4130 C.3 1 ****1 0.1052 27 F1 6.8575 2.6793 -0.5272 F 1 ****1 -0.2452 28 H -3.5411 -2.0929 0.4947 H 1 ****1 0.1059 29 H -5.9367 -1.6565 0.6225 H 1 ****1 0.0367 30 H -5.8404 0.9945 0.2060 H 1 ****1 0.0331 31 H -4.9089 0.0496 -0.8672 H 1 ****1 0.0331 32 H -4.0146 1.6332 1.5235 H 1 ****1 0.1019 33 H -3.1689 1.4235 0.0460 H 1 ****1 0.1019 34 H -1.4306 1.8304 1.5712 H 1 ****1 0.0683 35 H 0.9742 1.8773 1.3848 H 1 ****1 0.0627 36 H 1.0018 -2.2845 0.8274 H 1 ****1 0.0627 37 H -1.4089 -2.3136 0.9741 H 1 ****1 0.0683 38 H 2.6262 1.7066 0.2158 H 1 ****1 0.1490 39 H -2.7287 -2.4840 2.7486 H 1 ****1 0.0332 40 H -4.2331 -3.2923 2.2356 H 1 ****1 0.0332 41 H -4.0341 -0.9410 4.0676 H 1 ****1 0.0300 42 H -6.4589 -1.2123 4.2904 H 1 ****1 0.0268 43 H -6.4187 -2.4682 3.0667 H 1 ****1 0.0268 44 H -5.6468 0.4049 2.6910 H 1 ****1 0.0270 45 H -7.0895 -0.4049 2.0629 H 1 ****1 0.0270 46 H -4.8440 -3.7867 4.5894 H 1 ****1 0.0232 47 H -4.8896 -2.4834 5.7524 H 1 ****1 0.0232 48 H -3.3578 -3.0357 5.1186 H 1 ****1 0.0232 49 H 5.1563 0.2377 0.5446 H 1 ****1 0.0466 50 H 4.9733 1.9694 0.8239 H 1 ****1 0.0466 51 H 4.4121 2.2773 -1.4989 H 1 ****1 0.0344 52 H 4.6809 0.6191 -3.1916 H 1 ****1 0.0269 53 H 3.5776 0.0043 -1.9501 H 1 ****1 0.0269 54 H 5.1852 -1.6857 -2.7583 H 1 ****1 0.0265 55 H 5.2779 -1.3602 -1.0258 H 1 ****1 0.0265 56 H 7.1500 -0.3857 -3.1480 H 1 ****1 0.0266 57 H 7.4863 -1.5268 -1.8395 H 1 ****1 0.0266 58 H 8.3807 0.7564 -1.4507 H 1 ****1 0.0293 59 H 7.2784 0.1664 -0.2086 H 1 ****1 0.0293 60 H 6.6148 2.0494 -2.4217 H 1 ****1 0.0654 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 26 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 25 58 1 62 25 59 1 63 26 60 1 @MOLECULE DC-LH-0000084 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5199 0.0385 0.5933 C.ar 1 ****1 0.1962 2 N1 -2.8927 0.0776 0.7891 N.pl3 1 ****1 -0.2000 3 C2 -3.5819 -0.8826 1.6664 C.3 1 ****1 0.1521 4 C3 -5.0625 -0.6143 1.3525 C.3 1 ****1 0.0261 5 C4 -5.0073 -0.4706 -0.1694 C.3 1 ****1 0.0147 6 C5 -3.7067 0.3092 -0.4202 C.3 1 ****1 0.1397 7 C6 -0.8367 1.2281 0.3040 C.ar 1 ****1 0.0093 8 C7 0.5484 1.2464 0.1000 C.ar 1 ****1 -0.0435 9 C8 1.2883 0.0607 0.1809 C.ar 1 ****1 0.0371 10 C9 0.6201 -1.1345 0.4606 C.ar 1 ****1 -0.0435 11 C10 -0.7644 -1.1376 0.6750 C.ar 1 ****1 0.0093 12 C11 2.7638 0.0449 -0.0649 C.2 1 ****1 0.2441 13 N2 3.4392 1.2002 0.2646 N.am 1 ****1 -0.3111 14 O1 3.3029 -0.9600 -0.5334 O.2 1 ****1 -0.2702 15 C12 -3.2335 -0.6932 3.1400 C.3 1 ****1 0.0116 16 C13 -3.7245 0.6485 3.6929 C.3 1 ****1 -0.0379 17 C14 -5.2387 0.7717 3.4926 C.3 1 ****1 -0.0498 18 C15 -5.6172 0.6561 2.0185 C.3 1 ****1 -0.0437 19 C16 -3.3483 0.7893 5.1658 C.3 1 ****1 -0.0622 20 C17 4.8648 1.3938 0.0420 C.3 1 ****1 0.0150 21 C18 5.7395 0.9604 1.2405 C.3 1 ****1 -0.0229 22 C19 5.4024 1.6873 2.5607 C.3 1 ****1 -0.0485 23 C20 5.8119 3.1593 2.5534 C.3 1 ****1 -0.0527 24 C21 7.3036 3.3123 2.2756 C.3 1 ****1 -0.0528 25 C22 7.7161 2.5906 0.9954 C.3 1 ****1 -0.0502 26 C23 7.2656 1.1186 0.9928 C.3 1 ****1 -0.0396 27 C24 7.7604 0.4132 -0.2674 C.3 1 ****1 -0.0621 28 H -3.2969 -1.8987 1.4898 H 1 ****1 0.1059 29 H -5.7165 -1.3778 1.7188 H 1 ****1 0.0367 30 H -5.8539 0.0746 -0.5312 H 1 ****1 0.0331 31 H -5.0267 -1.4140 -0.6739 H 1 ****1 0.0331 32 H -3.9100 1.3523 -0.5442 H 1 ****1 0.1019 33 H -3.2082 -0.0103 -1.3114 H 1 ****1 0.1019 34 H -1.3672 2.1110 0.2398 H 1 ****1 0.0683 35 H 1.0255 2.1369 -0.1107 H 1 ****1 0.0627 36 H 1.1491 -2.0192 0.5093 H 1 ****1 0.0627 37 H -1.2382 -2.0268 0.8983 H 1 ****1 0.0683 38 H 2.9288 1.9360 0.6736 H 1 ****1 0.1490 39 H -2.1702 -0.7408 3.2498 H 1 ****1 0.0332 40 H -3.7218 -1.4695 3.6913 H 1 ****1 0.0332 41 H -3.2482 1.4435 3.1579 H 1 ****1 0.0300 42 H -5.5623 1.7226 3.8615 H 1 ****1 0.0268 43 H -5.7146 -0.0246 4.0257 H 1 ****1 0.0268 44 H -5.2318 1.5089 1.4998 H 1 ****1 0.0270 45 H -6.6847 0.6047 1.9656 H 1 ****1 0.0270 46 H -3.8111 0.0057 5.7286 H 1 ****1 0.0232 47 H -3.6847 1.7372 5.5308 H 1 ****1 0.0232 48 H -2.2854 0.7236 5.2704 H 1 ****1 0.0232 49 H 5.0402 2.4322 -0.1475 H 1 ****1 0.0465 50 H 5.1405 0.7779 -0.7884 H 1 ****1 0.0465 51 H 5.4988 -0.0777 1.3377 H 1 ****1 0.0318 52 H 5.9141 1.1951 3.3612 H 1 ****1 0.0269 53 H 4.3401 1.6513 2.6835 H 1 ****1 0.0269 54 H 5.5881 3.5891 3.5074 H 1 ****1 0.0265 55 H 5.2687 3.6595 1.7790 H 1 ****1 0.0265 56 H 7.8532 2.9026 3.0971 H 1 ****1 0.0265 57 H 7.5152 4.3541 2.1542 H 1 ****1 0.0265 58 H 8.7819 2.6259 0.9070 H 1 ****1 0.0268 59 H 7.2431 3.0826 0.1714 H 1 ****1 0.0268 60 H 7.7233 0.6268 1.8256 H 1 ****1 0.0301 61 H 7.3252 0.8751 -1.1289 H 1 ****1 0.0233 62 H 7.4764 -0.6179 -0.2339 H 1 ****1 0.0233 63 H 8.8264 0.4879 -0.3228 H 1 ****1 0.0233 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 26 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 25 58 1 62 25 59 1 63 26 60 1 64 27 61 1 65 27 62 1 66 27 63 1 @MOLECULE DC-LH-0000085 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6976 -0.2543 0.2702 C.ar 1 ****1 0.1962 2 N1 -3.0695 -0.3152 0.4581 N.pl3 1 ****1 -0.2000 3 C2 -3.7608 -1.4077 1.1694 C.3 1 ****1 0.1521 4 C3 -5.2424 -1.0467 0.9512 C.3 1 ****1 0.0261 5 C4 -5.2226 -0.6504 -0.5237 C.3 1 ****1 0.0147 6 C5 -3.9041 0.1260 -0.6782 C.3 1 ****1 0.1397 7 C6 -1.0678 0.9948 0.1132 C.ar 1 ****1 0.0093 8 C7 0.3258 1.1171 -0.0494 C.ar 1 ****1 -0.0435 9 C8 1.1268 -0.0249 -0.0691 C.ar 1 ****1 0.0371 10 C9 0.5153 -1.2751 0.0907 C.ar 1 ****1 -0.0435 11 C10 -0.8762 -1.3833 0.2531 C.ar 1 ****1 0.0093 12 C11 2.6200 0.0182 -0.1955 C.2 1 ****1 0.2441 13 N2 3.1713 1.0728 -0.9094 N.am 1 ****1 -0.3111 14 O1 3.2931 -0.8760 0.2910 O.2 1 ****1 -0.2702 15 C12 -3.4201 -1.5195 2.6535 C.3 1 ****1 0.0116 16 C13 -3.8309 -0.2791 3.4540 C.3 1 ****1 -0.0379 17 C14 -5.3375 -0.0398 3.3030 C.3 1 ****1 -0.0498 18 C15 -5.7301 0.1168 1.8362 C.3 1 ****1 -0.0437 19 C16 -3.4411 -0.4334 4.9229 C.3 1 ****1 -0.0622 20 C17 4.6082 1.1577 -1.1598 C.3 1 ****1 0.0148 21 C18 5.3828 1.8872 -0.0405 C.3 1 ****1 -0.0241 22 C19 4.9546 3.3485 0.1692 C.3 1 ****1 -0.0487 23 C20 5.4653 4.3135 -0.8989 C.3 1 ****1 -0.0514 24 C21 6.9690 4.2029 -1.1349 C.3 1 ****1 -0.0367 25 C22 7.4303 2.7608 -1.3341 C.3 1 ****1 0.0343 26 C23 6.9099 1.8193 -0.2453 C.3 1 ****1 -0.0324 27 Cl1 9.2235 2.7180 -1.3529 Cl 1 ****1 -0.1218 28 H -3.4728 -2.3690 0.7980 H 1 ****1 0.1059 29 H -5.9126 -1.8410 1.2055 H 1 ****1 0.0367 30 H -6.0606 -0.0295 -0.7627 H 1 ****1 0.0331 31 H -5.2851 -1.4937 -1.1793 H 1 ****1 0.0331 32 H -4.0798 1.1803 -0.6295 H 1 ****1 0.1019 33 H -3.4337 -0.0614 -1.6208 H 1 ****1 0.1019 34 H -1.6465 1.8493 0.1174 H 1 ****1 0.0683 35 H 0.7538 2.0503 -0.1539 H 1 ****1 0.0627 36 H 1.0952 -2.1288 0.0893 H 1 ****1 0.0627 37 H -1.3004 -2.3178 0.3621 H 1 ****1 0.0683 38 H 2.5804 1.7802 -1.2552 H 1 ****1 0.1490 39 H -2.3633 -1.6550 2.7520 H 1 ****1 0.0332 40 H -3.9663 -2.3513 3.0468 H 1 ****1 0.0332 41 H -3.3115 0.5734 3.0690 H 1 ****1 0.0300 42 H -5.6036 0.8514 3.8321 H 1 ****1 0.0268 43 H -5.8556 -0.8864 3.7027 H 1 ****1 0.0268 44 H -5.3065 1.0269 1.4658 H 1 ****1 0.0270 45 H -6.7991 0.1246 1.7916 H 1 ****1 0.0270 46 H -3.9457 -1.2805 5.3387 H 1 ****1 0.0232 47 H -3.7213 0.4481 5.4608 H 1 ****1 0.0232 48 H -2.3833 -0.5760 4.9982 H 1 ****1 0.0232 49 H 4.7620 1.6850 -2.0781 H 1 ****1 0.0465 50 H 4.9817 0.1559 -1.2019 H 1 ****1 0.0465 51 H 5.1238 1.3515 0.8489 H 1 ****1 0.0316 52 H 5.3256 3.6733 1.1189 H 1 ****1 0.0268 53 H 3.8863 3.3656 0.1115 H 1 ****1 0.0268 54 H 5.2416 5.3132 -0.5899 H 1 ****1 0.0266 55 H 4.9783 4.0602 -1.8174 H 1 ****1 0.0266 56 H 7.4793 4.6115 -0.2879 H 1 ****1 0.0279 57 H 7.1957 4.7411 -2.0315 H 1 ****1 0.0279 58 H 7.0298 2.4186 -2.2654 H 1 ****1 0.0465 59 H 7.3857 2.0760 0.6781 H 1 ****1 0.0282 60 H 7.1377 0.8226 -0.5606 H 1 ****1 0.0282 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 25 58 1 62 26 59 1 63 26 60 1 @MOLECULE DC-LH-0000086 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5812 -0.1041 0.6324 C.ar 1 ****1 0.1962 2 N1 -2.9496 -0.1455 0.8872 N.pl3 1 ****1 -0.2000 3 C2 -3.6202 -1.3380 1.4442 C.3 1 ****1 0.1521 4 C3 -5.1106 -1.0671 1.1662 C.3 1 ****1 0.0261 5 C4 -5.0425 -0.4567 -0.2300 C.3 1 ****1 0.0147 6 C5 -3.7975 0.4393 -0.1751 C.3 1 ****1 0.1397 7 C6 -0.9197 1.1370 0.6266 C.ar 1 ****1 0.0093 8 C7 0.4595 1.2479 0.3779 C.ar 1 ****1 -0.0435 9 C8 1.2155 0.1028 0.1154 C.ar 1 ****1 0.0371 10 C9 0.5712 -1.1390 0.1077 C.ar 1 ****1 -0.0435 11 C10 -0.8042 -1.2375 0.3698 C.ar 1 ****1 0.0093 12 C11 2.6719 0.1473 -0.2026 C.2 1 ****1 0.2441 13 N2 3.4076 1.1695 0.3547 N.am 1 ****1 -0.3111 14 O1 3.1656 -0.7219 -0.9200 O.2 1 ****1 -0.2702 15 C12 -3.3265 -1.5707 2.9267 C.3 1 ****1 0.0116 16 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0.0271 60 H 3.4335 3.4744 -0.7275 H 1 ****1 0.0271 61 H 4.5362 6.3506 -0.6803 H 1 ****1 0.0232 62 H 4.8689 6.3806 1.0348 H 1 ****1 0.0232 63 H 3.3811 5.6789 0.4456 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 25 58 1 62 26 59 1 63 26 60 1 64 27 61 1 65 27 62 1 66 27 63 1 @MOLECULE DC-LH-0000087 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8594 -0.4763 0.5044 C.ar 1 ****1 0.1962 2 N1 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****1 -0.0486 23 C20 7.1770 -2.8963 -1.0114 C.3 1 ****1 -0.0501 24 C21 6.5611 -3.5594 -2.2405 C.3 1 ****1 -0.0217 25 C22 5.0439 -3.4332 -2.2599 C.3 1 ****1 0.1013 26 C23 4.4437 -3.9725 -0.9690 C.3 1 ****1 -0.0175 27 F1 4.5634 -4.1700 -3.2992 F 1 ****1 -0.2455 28 H -3.3100 1.5187 1.6059 H 1 ****1 0.1059 29 H -5.6081 1.2630 2.3304 H 1 ****1 0.0367 30 H -5.4747 -1.3265 2.9677 H 1 ****1 0.0331 31 H -4.1838 -0.3665 3.5415 H 1 ****1 0.0331 32 H -4.2501 -2.2397 1.1978 H 1 ****1 0.1019 33 H -2.9277 -1.9428 2.2476 H 1 ****1 0.1019 34 H -1.5460 1.6028 0.6096 H 1 ****1 0.0683 35 H 0.8341 1.5392 0.2724 H 1 ****1 0.0627 36 H 0.6522 -2.6390 -0.1332 H 1 ****1 0.0627 37 H -1.7472 -2.5596 0.1847 H 1 ****1 0.0683 38 H 2.5423 -2.4371 0.7246 H 1 ****1 0.1490 39 H -3.2413 1.6337 -0.8352 H 1 ****1 0.0332 40 H -4.4031 2.6475 0.0543 H 1 ****1 0.0332 41 H -5.0297 0.1714 -1.4978 H 1 ****1 0.0300 42 H -7.3524 0.6438 -0.8864 H 1 ****1 0.0268 43 H -6.8001 1.9565 0.1408 H 1 ****1 0.0268 44 H -6.1079 -0.9448 0.4665 H 1 ****1 0.0270 45 H -7.2243 -0.0097 1.4650 H 1 ****1 0.0270 46 H -5.7824 3.0435 -1.9470 H 1 ****1 0.0232 47 H -6.3192 1.6851 -2.9061 H 1 ****1 0.0232 48 H -4.6297 2.1303 -2.8907 H 1 ****1 0.0232 49 H 4.9038 -1.3522 1.2746 H 1 ****1 0.0465 50 H 4.8797 -1.2518 -0.4850 H 1 ****1 0.0465 51 H 4.5711 -3.7250 1.1340 H 1 ****1 0.0317 52 H 6.7830 -4.3658 0.4765 H 1 ****1 0.0268 53 H 6.8643 -2.6916 1.0662 H 1 ****1 0.0268 54 H 8.2168 -3.1457 -0.9723 H 1 ****1 0.0266 55 H 7.0272 -1.8408 -1.1036 H 1 ****1 0.0266 56 H 6.8210 -4.5974 -2.2391 H 1 ****1 0.0293 57 H 6.9440 -3.0645 -3.1085 H 1 ****1 0.0293 58 H 4.7810 -2.4011 -2.3627 H 1 ****1 0.0651 59 H 4.6820 -5.0124 -0.8864 H 1 ****1 0.0296 60 H 3.3858 -3.8171 -1.0089 H 1 ****1 0.0296 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 24 57 1 61 25 58 1 62 26 59 1 63 26 60 1 @MOLECULE DC-LH-0000088 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4638 -0.1883 0.5576 C.ar 1 ****1 0.1962 2 N1 -2.8378 -0.1163 0.6811 N.pl3 1 ****1 -0.2000 3 C2 -3.6661 -1.1880 1.2503 C.3 1 ****1 0.1521 4 C3 -5.0801 -0.6068 1.0749 C.3 1 ****1 0.0261 5 C4 -4.9869 -0.0443 -0.3447 C.3 1 ****1 0.0147 6 C5 -3.5650 0.5343 -0.4233 C.3 1 ****1 0.1397 7 C6 -0.7133 0.9950 0.6012 C.ar 1 ****1 0.0093 8 C7 0.6796 0.9783 0.5063 C.ar 1 ****1 -0.0435 9 C8 1.3594 -0.2286 0.3336 C.ar 1 ****1 0.0371 10 C9 0.6317 -1.4221 0.3075 C.ar 1 ****1 -0.0435 11 C10 -0.7671 -1.3937 0.4198 C.ar 1 ****1 0.0093 12 C11 2.8482 -0.2533 0.2001 C.2 1 ****1 0.2441 13 N2 3.3950 0.8870 -0.3634 N.am 1 ****1 -0.3111 14 O1 3.4953 -1.2230 0.5555 O.2 1 ****1 -0.2702 15 C12 -3.3446 -1.5154 2.7067 C.3 1 ****1 0.0116 16 C13 -3.6121 -0.3408 3.6532 C.3 1 ****1 -0.0379 17 C14 -5.0695 0.1156 3.5258 C.3 1 ****1 -0.0498 18 C15 -5.4099 0.5036 2.0899 C.3 1 ****1 -0.0437 19 C16 -3.2817 -0.7262 5.0935 C.3 1 ****1 -0.0622 20 C17 4.8144 1.0681 -0.5888 C.3 1 ****1 0.0147 21 C18 5.2818 0.5212 -1.9501 C.3 1 ****1 -0.0254 22 C19 6.7977 0.7374 -2.1283 C.3 1 ****1 -0.0486 23 C20 7.1704 2.1625 -2.5438 C.3 1 ****1 -0.0502 24 C21 6.4093 2.6296 -3.7896 C.3 1 ****1 -0.0439 25 C22 4.9015 2.5080 -3.5445 C.3 1 ****1 -0.0502 26 C23 4.4835 1.0946 -3.1391 C.3 1 ****1 -0.0486 27 C24 6.8478 1.8671 -5.0451 C.3 1 ****1 -0.0624 28 H -3.5132 -2.1326 0.7715 H 1 ****1 0.1059 29 H -5.8557 -1.3270 1.2319 H 1 ****1 0.0367 30 H -5.7181 0.7215 -0.4991 H 1 ****1 0.0331 31 H -5.1718 -0.7853 -1.0941 H 1 ****1 0.0331 32 H -3.5812 1.5960 -0.2913 H 1 ****1 0.1019 33 H 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****1 0.0268 56 H 6.6442 3.6580 -3.9688 H 1 ****1 0.0298 57 H 4.3857 2.7731 -4.4437 H 1 ****1 0.0268 58 H 4.6505 3.1640 -2.7373 H 1 ****1 0.0268 59 H 4.6223 0.4483 -3.9805 H 1 ****1 0.0269 60 H 3.4615 1.1513 -2.8273 H 1 ****1 0.0269 61 H 6.6357 0.8256 -4.9221 H 1 ****1 0.0232 62 H 7.8986 2.0018 -5.1955 H 1 ****1 0.0232 63 H 6.3151 2.2417 -5.8941 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 27 1 29 25 26 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 25 57 1 61 25 58 1 62 26 59 1 63 26 60 1 64 27 61 1 65 27 62 1 66 27 63 1 @MOLECULE DC-LH-0000089 64 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5148 -0.1367 0.5143 C.ar 1 ****1 0.1962 2 N1 -2.9018 -0.1179 0.6199 N.pl3 1 ****1 -0.2000 3 C2 -3.6699 -1.2932 1.0757 C.3 1 ****1 0.1521 4 C3 -5.1189 -0.9076 0.7327 C.3 1 ****1 0.0261 5 C4 -4.9300 -0.2749 -0.6439 C.3 1 ****1 0.0147 6 C5 -3.6151 0.5122 -0.5126 C.3 1 ****1 0.1397 7 C6 -0.7886 1.0571 0.6613 C.ar 1 ****1 0.0093 8 C7 0.6126 1.0882 0.5614 C.ar 1 ****1 -0.0435 9 C8 1.3237 -0.0884 0.2946 C.ar 1 ****1 0.0371 10 C9 0.6144 -1.2817 0.1460 C.ar 1 ****1 -0.0435 11 C10 -0.7814 -1.3028 0.2656 C.ar 1 ****1 0.0093 12 C11 2.8035 -0.1059 0.1236 C.2 1 ****1 0.2441 13 N2 3.5091 0.8512 0.8146 N.am 1 ****1 -0.3111 14 O1 3.3364 -0.9525 -0.6008 O.2 1 ****1 -0.2702 15 C12 -3.4801 -1.6079 2.5574 C.3 1 ****1 0.0116 16 C13 -4.0501 -0.5219 3.4769 C.3 1 ****1 -0.0379 17 C14 -5.5385 -0.3135 3.1777 C.3 1 ****1 -0.0498 18 C15 -5.7531 0.0842 1.7214 C.3 1 ****1 -0.0437 19 C16 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0.0269 54 H 6.5798 1.2785 2.6696 H 1 ****1 0.0276 55 H 6.0261 0.9651 1.0099 H 1 ****1 0.0276 56 H 8.3164 0.9833 0.8946 H 1 ****1 0.0418 57 H 8.9655 -1.3963 0.4683 H 1 ****1 0.0276 58 H 7.5536 -0.7578 -0.3996 H 1 ****1 0.0276 59 H 7.5429 -2.6144 1.9397 H 1 ****1 0.0269 60 H 7.0410 -2.9431 0.2689 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 27 1 29 25 26 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 19 48 1 52 20 49 1 53 20 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 25 57 1 61 25 58 1 62 26 59 1 63 26 60 1 @MOLECULE DC-LH-0000094 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6257 -0.0791 0.2043 C.ar 1 ****1 0.1962 2 N1 -2.7731 0.3765 -0.4241 N.pl3 1 ****1 -0.2000 3 C2 -3.9160 0.9278 0.3200 C.3 1 ****1 0.1521 4 C3 -4.9819 1.0642 -0.7792 C.3 1 ****1 0.0261 5 C4 -4.7864 -0.2514 -1.5347 C.3 1 ****1 0.0147 6 C5 -3.2639 -0.4568 -1.5374 C.3 1 ****1 0.1397 7 C6 -1.6267 -0.6005 1.5014 C.ar 1 ****1 0.0093 8 C7 -0.4503 -1.0541 2.1038 C.ar 1 ****1 -0.0435 9 C8 0.7672 -0.9698 1.4241 C.ar 1 ****1 0.0371 10 C9 0.7898 -0.4522 0.1263 C.ar 1 ****1 -0.0435 11 C10 -0.3987 -0.0187 -0.4742 C.ar 1 ****1 0.0093 12 C11 2.0359 -1.4542 2.0372 C.2 1 ****1 0.2445 13 N2 2.0852 -1.4485 3.4145 N.am 1 ****1 -0.3008 14 O1 2.9692 -1.8188 1.3375 O.2 1 ****1 -0.2702 15 C12 -3.5951 2.2470 1.0201 C.3 1 ****1 0.0116 16 C13 -3.3154 3.3924 0.0411 C.3 1 ****1 -0.0379 17 C14 -4.4959 3.5620 -0.9209 C.3 1 ****1 -0.0498 18 C15 -4.7637 2.2772 -1.6984 C.3 1 ****1 -0.0437 19 C16 -3.0365 4.6882 0.8001 C.3 1 ****1 -0.0622 20 C17 3.2727 -1.8887 4.1282 C.3 1 ****1 0.1093 21 C18 3.1503 -1.8037 5.6466 C.2 1 ****1 0.3242 22 O2 1.9538 -1.2624 6.0286 O.3 1 ****1 -0.4668 23 O3 4.0292 -2.1632 6.4205 O.2 1 ****1 -0.2491 24 C19 1.8026 -1.1196 7.4437 C.3 1 ****1 0.0817 25 H -4.2301 0.3103 1.1353 H 1 ****1 0.1059 26 H -5.9667 1.2277 -0.3941 H 1 ****1 0.0367 27 H -5.1616 -0.1754 -2.5338 H 1 ****1 0.0331 28 H -5.3108 -1.0672 -1.0827 H 1 ****1 0.0331 29 H -2.8410 -0.1337 -2.4657 H 1 ****1 0.1019 30 H -2.9934 -1.4857 -1.4235 H 1 ****1 0.1019 31 H -2.5146 -0.6515 2.0248 H 1 ****1 0.0683 32 H -0.4811 -1.4531 3.0550 H 1 ****1 0.0627 33 H 1.6817 -0.3895 -0.3892 H 1 ****1 0.0627 34 H -0.3717 0.3533 -1.4364 H 1 ****1 0.0683 35 H 1.3015 -1.1405 3.9246 H 1 ****1 0.1496 36 H -2.7308 2.1053 1.6348 H 1 ****1 0.0332 37 H -4.4544 2.5210 1.5958 H 1 ****1 0.0332 38 H -2.4446 3.1532 -0.5329 H 1 ****1 0.0300 39 H -4.2728 4.3479 -1.6119 H 1 ****1 0.0268 40 H -5.3680 3.7991 -0.3482 H 1 ****1 0.0268 41 H -3.9252 2.0797 -2.3331 H 1 ****1 0.0270 42 H -5.6610 2.4213 -2.2632 H 1 ****1 0.0270 43 H -3.8938 4.9511 1.3840 H 1 ****1 0.0232 44 H -2.8261 5.4719 0.1026 H 1 ****1 0.0232 45 H -2.1943 4.5495 1.4454 H 1 ****1 0.0232 46 H 4.0955 -1.2770 3.8221 H 1 ****1 0.0577 47 H 3.4149 -2.9211 3.8860 H 1 ****1 0.0577 48 H 0.8458 -0.6916 7.6588 H 1 ****1 0.0661 49 H 2.5726 -0.4801 7.8220 H 1 ****1 0.0661 50 H 1.8764 -2.0803 7.9091 H 1 ****1 0.0661 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 21 23 2 26 22 24 1 27 3 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 10 33 1 36 11 34 1 37 13 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 17 39 1 42 17 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 24 48 1 51 24 49 1 52 24 50 1 @MOLECULE DC-LH-0000095 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4220 -0.1959 0.4676 C.ar 1 ****1 0.1962 2 N1 -2.7782 -0.2648 0.7131 N.pl3 1 ****1 -0.2000 3 C2 -3.8092 0.4684 -0.0414 C.3 1 ****1 0.1521 4 C3 -5.0944 -0.0346 0.6399 C.3 1 ****1 0.0261 5 C4 -4.6835 0.0369 2.1108 C.3 1 ****1 0.0147 6 C5 -3.2166 -0.4279 2.1100 C.3 1 ****1 0.1397 7 C6 -0.8207 0.9166 -0.1224 C.ar 1 ****1 0.0093 8 C7 0.5332 0.9089 -0.4717 C.ar 1 ****1 -0.0435 9 C8 1.3246 -0.2248 -0.2573 C.ar 1 ****1 0.0371 10 C9 0.7655 -1.3215 0.3996 C.ar 1 ****1 -0.0435 11 C10 -0.5928 -1.2933 0.7623 C.ar 1 ****1 0.0093 12 C11 2.7200 -0.1825 -0.7648 C.2 1 ****1 0.2447 13 N2 3.3181 -1.3639 -1.1597 N.am 1 ****1 -0.2983 14 O1 3.2907 0.9027 -0.8799 O.2 1 ****1 -0.2702 15 C12 -3.8343 0.2075 -1.5461 C.3 1 ****1 0.0116 16 C13 -4.1245 -1.2542 -1.9000 C.3 1 ****1 -0.0379 17 C14 -5.4525 -1.6955 -1.2741 C.3 1 ****1 -0.0498 18 C15 -5.4656 -1.4754 0.2362 C.3 1 ****1 -0.0437 19 C16 -4.1474 -1.4432 -3.4164 C.3 1 ****1 -0.0622 20 C17 4.7227 -1.3735 -1.6083 C.3 1 ****1 0.1208 21 C18 5.6326 -1.6180 -0.3985 C.2 1 ****1 0.3274 22 O2 6.8280 -0.9896 -0.5860 O.3 1 ****1 -0.4666 23 O3 5.3514 -2.3272 0.5633 O.2 1 ****1 -0.2488 24 C19 7.7966 -1.2035 0.4380 C.3 1 ****1 0.0817 25 C20 4.9396 -2.4430 -2.6909 C.3 1 ****1 -0.0217 26 C21 6.3756 -2.5600 -3.2569 C.3 1 ****1 -0.0445 27 C22 6.4185 -3.6596 -4.3217 C.3 1 ****1 -0.0626 28 C23 6.9317 -1.2694 -3.8644 C.3 1 ****1 -0.0626 29 H -3.6482 1.5257 -0.0092 H 1 ****1 0.1059 30 H -5.9646 0.5312 0.3802 H 1 ****1 0.0367 31 H -5.2885 -0.6139 2.7069 H 1 ****1 0.0331 32 H -4.8054 1.0157 2.5256 H 1 ****1 0.0331 33 H -3.1443 -1.4519 2.4118 H 1 ****1 0.1019 34 H -2.6125 0.1311 2.7937 H 1 ****1 0.1019 35 H -1.3859 1.7607 -0.3044 H 1 ****1 0.0683 36 H 0.9547 1.7512 -0.8934 H 1 ****1 0.0627 37 H 1.3446 -2.1474 0.6178 H 1 ****1 0.0627 38 H -0.9940 -2.1032 1.2605 H 1 ****1 0.0683 39 H 2.8039 -2.2033 -1.1413 H 1 ****1 0.1498 40 H -2.8812 0.4732 -1.9533 H 1 ****1 0.0332 41 H -4.6260 0.7978 -1.9581 H 1 ****1 0.0332 42 H -3.3432 -1.8671 -1.5015 H 1 ****1 0.0300 43 H -5.6014 -2.7360 -1.4742 H 1 ****1 0.0268 44 H -6.2357 -1.1065 -1.7037 H 1 ****1 0.0268 45 H -4.7629 -2.1465 0.6843 H 1 ****1 0.0270 46 H -6.4639 -1.6553 0.5766 H 1 ****1 0.0270 47 H -4.9225 -0.8389 -3.8395 H 1 ****1 0.0232 48 H -4.3325 -2.4720 -3.6448 H 1 ****1 0.0232 49 H -3.2034 -1.1510 -3.8266 H 1 ****1 0.0232 50 H 4.9660 -0.4262 -2.0424 H 1 ****1 0.0614 51 H 8.6930 -0.6709 0.1978 H 1 ****1 0.0661 52 H 8.0119 -2.2489 0.5126 H 1 ****1 0.0661 53 H 7.4118 -0.8510 1.3722 H 1 ****1 0.0661 54 H 4.2842 -2.2197 -3.5067 H 1 ****1 0.0291 55 H 4.7429 -3.3795 -2.2121 H 1 ****1 0.0291 56 H 6.9961 -2.7919 -2.4166 H 1 ****1 0.0296 57 H 5.7862 -3.3876 -5.1409 H 1 ****1 0.0232 58 H 6.0763 -4.5804 -3.8974 H 1 ****1 0.0232 59 H 7.4229 -3.7792 -4.6707 H 1 ****1 0.0232 60 H 6.3428 -0.9923 -4.7137 H 1 ****1 0.0232 61 H 7.9453 -1.4264 -4.1691 H 1 ****1 0.0232 62 H 6.8957 -0.4874 -3.1349 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 20 25 1 25 21 22 1 26 21 23 2 27 22 24 1 28 25 26 1 29 26 27 1 30 26 28 1 31 3 29 1 32 4 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 10 37 1 40 11 38 1 41 13 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 19 49 1 52 20 50 1 53 24 51 1 54 24 52 1 55 24 53 1 56 25 54 1 57 25 55 1 58 26 56 1 59 27 57 1 60 27 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 28 62 1 @MOLECULE DC-LH-0000096 66 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3500 -0.0316 0.3834 C.ar 1 ****1 0.1962 2 N1 -2.6988 0.0932 0.6693 N.pl3 1 ****1 -0.2000 3 C2 -3.3758 -0.5902 1.7805 C.3 1 ****1 0.1521 4 C3 -4.8498 -0.2172 1.5322 C.3 1 ****1 0.0261 5 C4 -4.9411 -0.4043 0.0180 C.3 1 ****1 0.0147 6 C5 -3.5986 0.1331 -0.5006 C.3 1 ****1 0.1397 7 C6 -0.6974 0.9838 -0.3345 C.ar 1 ****1 0.0093 8 C7 0.6585 0.8966 -0.6769 C.ar 1 ****1 -0.0435 9 C8 1.3983 -0.2258 -0.3015 C.ar 1 ****1 0.0371 10 C9 0.7672 -1.2437 0.4263 C.ar 1 ****1 -0.0435 11 C10 -0.5858 -1.1364 0.7691 C.ar 1 ****1 0.0093 12 C11 2.8199 -0.3466 -0.7322 C.2 1 ****1 0.2447 13 N2 3.6123 -1.1551 0.0590 N.am 1 ****1 -0.2981 14 O1 3.2364 0.2417 -1.7177 O.2 1 ****1 -0.2702 15 C12 -2.8923 -0.1580 3.1655 C.3 1 ****1 0.0116 16 C13 -3.2010 1.3084 3.4859 C.3 1 ****1 -0.0379 17 C14 -4.7012 1.5822 3.3329 C.3 1 ****1 -0.0498 18 C15 -5.1929 1.2286 1.9337 C.3 1 ****1 -0.0437 19 C16 -2.7270 1.6541 4.8965 C.3 1 ****1 -0.0622 20 C17 5.0395 -1.3448 -0.2234 C.3 1 ****1 0.1234 21 C18 5.7786 -0.1236 0.3524 C.2 1 ****1 0.3277 22 O2 6.8395 0.1882 -0.4431 O.3 1 ****1 -0.4666 23 O3 5.4534 0.4774 1.3712 O.2 1 ****1 -0.2487 24 C19 7.4149 1.4790 -0.2433 C.3 1 ****1 0.0817 25 C20 5.5396 -2.6724 0.4000 C.3 1 ****1 -0.0122 26 C21 7.0207 -2.9689 0.0974 C.3 1 ****1 -0.0480 27 C22 7.2632 -3.3834 -1.3530 C.3 1 ****1 -0.0527 28 C23 6.4144 -4.5926 -1.7298 C.3 1 ****1 -0.0530 29 C24 4.9341 -4.3396 -1.4656 C.3 1 ****1 -0.0527 30 C25 4.6856 -3.8912 -0.0256 C.3 1 ****1 -0.0480 31 H -3.1843 -1.6429 1.7929 H 1 ****1 0.1059 32 H -5.5351 -0.8015 2.1102 H 1 ****1 0.0367 33 H -5.7577 0.1563 -0.3866 H 1 ****1 0.0331 34 H -5.1151 -1.4220 -0.2630 H 1 ****1 0.0331 35 H -3.7070 1.1355 -0.8587 H 1 ****1 0.1019 36 H -3.2220 -0.4437 -1.3194 H 1 ****1 0.1019 37 H -1.2326 1.8193 -0.6183 H 1 ****1 0.0683 38 H 1.1089 1.6602 -1.2052 H 1 ****1 0.0627 39 H 1.3036 -2.0780 0.7115 H 1 ****1 0.0627 40 H -1.0286 -1.8895 1.3185 H 1 ****1 0.0683 41 H 3.2099 -1.6150 0.8309 H 1 ****1 0.1498 42 H -1.8330 -0.3005 3.2150 H 1 ****1 0.0332 43 H -3.4141 -0.7555 3.8836 H 1 ****1 0.0332 44 H -2.6743 1.9309 2.7931 H 1 ****1 0.0300 45 H -4.8857 2.6204 3.5144 H 1 ****1 0.0268 46 H -5.2276 0.9733 4.0380 H 1 ****1 0.0268 47 H -4.7378 1.8960 1.2320 H 1 ****1 0.0270 48 H -6.2589 1.3205 1.9325 H 1 ****1 0.0270 49 H -3.2427 1.0414 5.6062 H 1 ****1 0.0232 50 H -2.9322 2.6845 5.0992 H 1 ****1 0.0232 51 H -1.6742 1.4785 4.9720 H 1 ****1 0.0232 52 H 5.2237 -1.4163 -1.2750 H 1 ****1 0.0617 53 H 8.2344 1.6126 -0.9182 H 1 ****1 0.0661 54 H 7.7656 1.5611 0.7643 H 1 ****1 0.0661 55 H 6.6761 2.2310 -0.4262 H 1 ****1 0.0661 56 H 5.4346 -2.5238 1.4544 H 1 ****1 0.0324 57 H 7.3473 -3.7617 0.7376 H 1 ****1 0.0269 58 H 7.5689 -2.0659 0.2678 H 1 ****1 0.0269 59 H 8.2969 -3.6302 -1.4773 H 1 ****1 0.0265 60 H 6.9912 -2.5669 -1.9888 H 1 ****1 0.0265 61 H 6.7320 -5.4345 -1.1509 H 1 ****1 0.0265 62 H 6.5418 -4.7797 -2.7756 H 1 ****1 0.0265 63 H 4.3903 -5.2432 -1.6462 H 1 ****1 0.0265 64 H 4.6073 -3.5583 -2.1195 H 1 ****1 0.0265 65 H 4.9129 -4.7080 0.6271 H 1 ****1 0.0269 66 H 3.6599 -3.5930 0.0375 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 20 25 1 25 21 22 1 26 21 23 2 27 22 24 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 25 1 34 3 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 10 39 1 43 11 40 1 44 13 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 19 51 1 55 20 52 1 56 24 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 26 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 28 61 1 65 28 62 1 66 29 63 1 67 29 64 1 68 30 65 1 69 30 66 1 @MOLECULE DC-LH-0000097 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0358 0.0739 0.3982 C.ar 1 ****1 0.1962 2 N1 -3.3970 0.0030 0.6994 N.pl3 1 ****1 -0.2000 3 C2 -3.8923 0.0780 2.0901 C.3 1 ****1 0.1521 4 C3 -5.2768 -0.5968 2.0425 C.3 1 ****1 0.0261 5 C4 -5.0541 -1.6808 0.9932 C.3 1 ****1 0.0147 6 C5 -4.1849 -0.9889 -0.0587 C.3 1 ****1 0.1397 7 C6 -1.0356 0.1381 1.3797 C.ar 1 ****1 0.0093 8 C7 0.3242 0.1403 1.0494 C.ar 1 ****1 -0.0435 9 C8 0.7260 0.1049 -0.2850 C.ar 1 ****1 0.0373 10 C9 -0.2470 0.1566 -1.2849 C.ar 1 ****1 -0.0435 11 C10 -1.6071 0.1173 -0.9387 C.ar 1 ****1 0.0093 12 C11 2.1822 0.0944 -0.5829 C.2 1 ****1 0.2466 13 N2 2.6843 -0.6409 -1.6711 N.am 1 ****1 -0.2975 14 O1 2.9119 0.7468 0.1652 O.2 1 ****1 -0.2700 15 C12 -3.9011 1.5086 2.6377 C.3 1 ****1 0.0116 16 C13 -5.0780 2.3644 2.1544 C.3 1 ****1 -0.0379 17 C14 -6.4002 1.6414 2.4225 C.3 1 ****1 -0.0498 18 C15 -6.4391 0.3262 1.6597 C.3 1 ****1 -0.0437 19 C16 -5.0636 3.7303 2.8401 C.3 1 ****1 -0.0622 20 C17 4.1385 -0.5889 -1.8368 C.3 1 ****1 0.0150 21 C18 4.5948 -0.9708 -3.2420 C.3 1 ****1 -0.0371 22 C19 3.9692 -2.2830 -3.6999 C.3 1 ****1 -0.0502 23 C20 2.4525 -2.2021 -3.5791 C.3 1 ****1 -0.0371 24 C21 2.0510 -1.8776 -2.1438 C.3 1 ****1 0.0150 25 H -3.2502 -0.4243 2.7832 H 1 ****1 0.1059 26 H -5.5810 -0.9469 3.0068 H 1 ****1 0.0367 27 H -5.9838 -2.0003 0.5707 H 1 ****1 0.0331 28 H -4.5989 -2.5617 1.3952 H 1 ****1 0.0331 29 H -4.7944 -0.5050 -0.7930 H 1 ****1 0.1019 30 H -3.5632 -1.6802 -0.5884 H 1 ****1 0.1019 31 H -1.3104 0.1849 2.3733 H 1 ****1 0.0683 32 H 1.0339 0.1683 1.7981 H 1 ****1 0.0627 33 H 0.0328 0.2236 -2.2759 H 1 ****1 0.0627 34 H -2.3143 0.1203 -1.6903 H 1 ****1 0.0683 35 H -2.9929 1.9877 2.3366 H 1 ****1 0.0332 36 H -3.9978 1.4283 3.7003 H 1 ****1 0.0332 37 H -4.9804 2.5181 1.1000 H 1 ****1 0.0300 38 H -7.2131 2.2600 2.1037 H 1 ****1 0.0268 39 H -6.4848 1.4419 3.4704 H 1 ****1 0.0268 40 H -6.3843 0.5336 0.6114 H 1 ****1 0.0270 41 H -7.3522 -0.1727 1.9094 H 1 ****1 0.0270 42 H -5.1602 3.5994 3.8977 H 1 ****1 0.0232 43 H -5.8795 4.3199 2.4777 H 1 ****1 0.0232 44 H -4.1409 4.2276 2.6251 H 1 ****1 0.0232 45 H 4.5852 -1.2651 -1.1381 H 1 ****1 0.0464 46 H 4.4431 0.4225 -1.6662 H 1 ****1 0.0464 47 H 5.6598 -1.0747 -3.2446 H 1 ****1 0.0280 48 H 4.2836 -0.1996 -3.9153 H 1 ****1 0.0280 49 H 4.3320 -3.0820 -3.0877 H 1 ****1 0.0266 50 H 4.2329 -2.4624 -4.7212 H 1 ****1 0.0266 51 H 2.0255 -3.1419 -3.8609 H 1 ****1 0.0280 52 H 2.0932 -1.4275 -4.2240 H 1 ****1 0.0280 53 H 2.3500 -2.6852 -1.5088 H 1 ****1 0.0464 54 H 0.9901 -1.7416 -2.1161 H 1 ****1 0.0464 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 15 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 14 2 17 13 20 1 18 15 16 1 19 16 17 1 20 16 19 1 21 17 18 1 22 18 4 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 13 1 28 3 25 1 29 4 26 1 30 5 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 10 33 1 37 11 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 @MOLECULE DC-LH-0000098 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0559 -0.3571 0.9091 C.ar 1 ****1 0.1962 2 N1 -3.6481 0.3993 -0.0990 N.pl3 1 ****1 -0.2000 3 C2 -4.6236 1.4799 0.1766 C.3 1 ****1 0.1521 4 C3 -5.3236 1.7245 -1.1754 C.3 1 ****1 0.0261 5 C4 -5.3306 0.3261 -1.7822 C.3 1 ****1 0.0147 6 C5 -3.9679 -0.2481 -1.3845 C.3 1 ****1 0.1397 7 C6 -2.1476 -1.3927 0.6302 C.ar 1 ****1 0.0093 8 C7 -1.4916 -2.1083 1.6517 C.ar 1 ****1 -0.0435 9 C8 -1.7024 -1.7936 2.9982 C.ar 1 ****1 0.0373 10 C9 -2.6448 -0.8161 3.2952 C.ar 1 ****1 -0.0435 11 C10 -3.2942 -0.1125 2.2696 C.ar 1 ****1 0.0093 12 C11 -0.9872 -2.5782 4.0460 C.2 1 ****1 0.2466 13 O1 -0.7229 -3.7599 3.7893 O.2 1 ****1 -0.2700 14 C12 -4.0121 2.7499 0.7829 C.3 1 ****1 0.0116 15 C13 -3.2925 3.6637 -0.2144 C.3 1 ****1 -0.0379 16 C14 -4.2226 4.0025 -1.3787 C.3 1 ****1 -0.0498 17 C15 -4.6284 2.7288 -2.1041 C.3 1 ****1 -0.0437 18 C16 -2.8132 4.9365 0.4848 C.3 1 ****1 -0.0622 19 N2 -0.6223 -2.0083 5.2579 N.am 1 ****1 -0.2975 20 C17 -0.6656 -0.6122 5.6796 C.3 1 ****1 0.0150 21 C18 0.2090 -0.5495 6.9276 C.3 1 ****1 -0.0357 22 C19 0.0677 -1.9501 7.5071 C.3 1 ****1 -0.0357 23 C20 0.0481 -2.8213 6.2612 C.3 1 ****1 0.0150 24 H -5.3133 1.1861 0.9401 H 1 ****1 0.1059 25 H -6.2853 2.1737 -1.0407 H 1 ****1 0.0367 26 H -5.4295 0.3723 -2.8466 H 1 ****1 0.0331 27 H -6.1490 -0.2713 -1.4383 H 1 ****1 0.0331 28 H -3.2289 -0.0100 -2.1208 H 1 ****1 0.1019 29 H -3.9860 -1.3151 -1.3063 H 1 ****1 0.1019 30 H -1.9549 -1.6367 -0.3538 H 1 ****1 0.0683 31 H -0.8470 -2.8749 1.4030 H 1 ****1 0.0627 32 H -2.8692 -0.6057 4.2803 H 1 ****1 0.0627 33 H -3.9770 0.6170 2.5275 H 1 ****1 0.0683 34 H -3.3061 2.4537 1.5304 H 1 ****1 0.0332 35 H -4.8305 3.3188 1.1720 H 1 ****1 0.0332 36 H -2.4366 3.1516 -0.6019 H 1 ****1 0.0300 37 H -3.7154 4.6529 -2.0604 H 1 ****1 0.0268 38 H -5.0985 4.4871 -1.0007 H 1 ****1 0.0268 39 H -3.7513 2.2706 -2.5112 H 1 ****1 0.0270 40 H -5.3224 2.9975 -2.8729 H 1 ****1 0.0270 41 H -3.6554 5.4649 0.8805 H 1 ****1 0.0232 42 H -2.3004 5.5585 -0.2188 H 1 ****1 0.0232 43 H -2.1485 4.6768 1.2821 H 1 ****1 0.0232 44 H -1.6689 -0.3194 5.9085 H 1 ****1 0.0465 45 H -0.3204 0.0500 4.9133 H 1 ****1 0.0465 46 H -0.1496 0.1896 7.6132 H 1 ****1 0.0281 47 H 1.2228 -0.2757 6.7220 H 1 ****1 0.0281 48 H -0.8416 -2.0489 8.0624 H 1 ****1 0.0281 49 H 0.8455 -2.2074 8.1954 H 1 ****1 0.0281 50 H -0.4957 -3.7253 6.4404 H 1 ****1 0.0465 51 H 1.0303 -3.1161 5.9557 H 1 ****1 0.0465 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 19 am 17 14 15 1 18 15 16 1 19 15 18 1 20 16 17 1 21 17 4 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 19 1 27 3 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 11 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 @MOLECULE DC-LH-0000099 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5285 -0.1490 0.1048 C.ar 1 ****1 0.1962 2 N1 -2.9058 -0.0841 0.2097 N.pl3 1 ****1 -0.2001 3 C2 -3.6574 1.1527 0.4772 C.3 1 ****1 0.1519 4 C3 -5.0958 0.6372 0.6771 C.3 1 ****1 0.0261 5 C4 -4.8515 -0.6476 1.4655 C.3 1 ****1 0.0147 6 C5 -3.5944 -1.2374 0.8212 C.3 1 ****1 0.1397 7 C6 -0.6829 0.9341 0.3792 C.ar 1 ****1 0.0093 8 C7 0.7085 0.8364 0.2524 C.ar 1 ****1 -0.0435 9 C8 1.3016 -0.3564 -0.1583 C.ar 1 ****1 0.0373 10 C9 0.4725 -1.4234 -0.5022 C.ar 1 ****1 -0.0435 11 C10 -0.9137 -1.3267 -0.3420 C.ar 1 ****1 0.0093 12 C11 2.7904 -0.4037 -0.2483 C.2 1 ****1 0.2466 13 O1 3.3841 0.6442 -0.5036 O.2 1 ****1 -0.2700 14 C12 -3.5582 2.2116 -0.6257 C.3 1 ****1 0.0090 15 C13 -4.2837 1.8367 -1.9104 C.3 1 ****1 -0.0470 16 C14 -5.7392 1.4949 -1.6297 C.3 1 ****1 -0.0524 17 C15 -5.8416 0.3458 -0.6366 C.3 1 ****1 -0.0440 18 N2 3.4769 -1.5841 -0.0072 N.am 1 ****1 -0.2975 19 C16 2.9675 -2.8722 0.4491 C.3 1 ****1 0.0150 20 C17 4.1964 -3.6515 0.8930 C.3 1 ****1 -0.0357 21 C18 5.2916 -3.0720 0.0093 C.3 1 ****1 -0.0357 22 C19 4.9293 -1.5960 -0.0403 C.3 1 ****1 0.0150 23 H -3.2661 1.6815 1.3211 H 1 ****1 0.1059 24 H -5.7243 1.3562 1.1598 H 1 ****1 0.0367 25 H -5.6799 -1.3178 1.3684 H 1 ****1 0.0331 26 H -4.7361 -0.4737 2.5149 H 1 ****1 0.0331 27 H -3.8562 -1.9586 0.0754 H 1 ****1 0.1019 28 H -2.9769 -1.7450 1.5326 H 1 ****1 0.1019 29 H -1.0971 1.8291 0.6833 H 1 ****1 0.0683 30 H 1.3000 1.6549 0.4649 H 1 ****1 0.0627 31 H 0.8849 -2.2916 -0.8780 H 1 ****1 0.0627 32 H -1.5012 -2.1469 -0.5593 H 1 ****1 0.0683 33 H -2.5240 2.3628 -0.8550 H 1 ****1 0.0329 34 H -4.0301 3.0954 -0.2500 H 1 ****1 0.0329 35 H -3.8026 0.9879 -2.3498 H 1 ****1 0.0267 36 H -4.2505 2.6715 -2.5788 H 1 ****1 0.0267 37 H -6.2160 1.2116 -2.5447 H 1 ****1 0.0265 38 H -6.2192 2.3546 -1.2109 H 1 ****1 0.0265 39 H -5.4223 -0.5319 -1.0824 H 1 ****1 0.0270 40 H -6.8764 0.2099 -0.4009 H 1 ****1 0.0270 41 H 2.4676 -3.3818 -0.3480 H 1 ****1 0.0465 42 H 2.2552 -2.7635 1.2401 H 1 ****1 0.0465 43 H 4.0731 -4.7000 0.7184 H 1 ****1 0.0281 44 H 4.4018 -3.5639 1.9394 H 1 ****1 0.0281 45 H 5.2712 -3.5080 -0.9676 H 1 ****1 0.0281 46 H 6.2789 -3.2562 0.3782 H 1 ****1 0.0281 47 H 5.2920 -1.1463 -0.9409 H 1 ****1 0.0465 48 H 5.3621 -1.0406 0.7654 H 1 ****1 0.0465 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 1 18 15 16 1 19 16 17 1 20 17 4 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 18 1 26 3 23 1 27 4 24 1 28 5 25 1 29 5 26 1 30 6 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 10 31 1 35 11 32 1 36 14 33 1 37 14 34 1 38 15 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 19 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 @MOLECULE DC-LH-0000100 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9515 -0.0363 0.1898 C.ar 1 ****1 0.1962 2 N1 -3.3352 -0.0103 0.3716 N.pl3 1 ****1 -0.2001 3 C2 -3.9501 0.7624 1.4718 C.3 1 ****1 0.1519 4 C3 -5.3099 0.0764 1.7001 C.3 1 ****1 0.0261 5 C4 -4.9529 -1.3870 1.4547 C.3 1 ****1 0.0147 6 C5 -3.9896 -1.3301 0.2651 C.3 1 ****1 0.1397 7 C6 -1.0223 0.1826 1.2151 C.ar 1 ****1 0.0093 8 C7 0.3599 0.1898 0.9676 C.ar 1 ****1 -0.0435 9 C8 0.8540 -0.0271 -0.3236 C.ar 1 ****1 0.0373 10 C9 -0.0563 -0.3366 -1.3353 C.ar 1 ****1 -0.0435 11 C10 -1.4363 -0.3108 -1.0863 C.ar 1 ****1 0.0093 12 C11 2.3325 0.0033 -0.5478 C.2 1 ****1 0.2466 13 O1 3.0547 -0.3425 0.3787 O.2 1 ****1 -0.2700 14 C12 -4.0423 2.2568 1.1569 C.3 1 ****1 0.0090 15 C13 -5.1759 2.6264 0.2046 C.3 1 ****1 -0.0470 16 C14 -6.5060 2.0662 0.6904 C.3 1 ****1 -0.0524 17 C15 -6.4381 0.5490 0.7745 C.3 1 ****1 -0.0440 18 N2 2.8488 0.4018 -1.7951 N.am 1 ****1 -0.2975 19 C16 4.2991 0.3426 -1.9751 C.3 1 ****1 0.0150 20 C17 4.9313 1.6991 -1.6600 C.3 1 ****1 -0.0371 21 C18 4.2775 2.8184 -2.4762 C.3 1 ****1 -0.0502 22 C19 2.7527 2.7808 -2.3735 C.3 1 ****1 -0.0371 23 C20 2.2086 1.3857 -2.6693 C.3 1 ****1 0.0150 24 H -3.3622 0.7528 2.3658 H 1 ****1 0.1059 25 H -5.7140 0.2938 2.6668 H 1 ****1 0.0367 26 H -5.8252 -1.9574 1.2126 H 1 ****1 0.0331 27 H -4.5240 -1.8593 2.3137 H 1 ****1 0.0331 28 H -4.5252 -1.4118 -0.6577 H 1 ****1 0.1019 29 H -3.2829 -2.1334 0.2791 H 1 ****1 0.1019 30 H -1.3621 0.3425 2.1763 H 1 ****1 0.0683 31 H 1.0175 0.3565 1.7452 H 1 ****1 0.0627 32 H 0.2892 -0.5866 -2.2751 H 1 ****1 0.0627 33 H -2.0902 -0.4987 -1.8622 H 1 ****1 0.0683 34 H -3.1181 2.5640 0.7137 H 1 ****1 0.0329 35 H -4.2437 2.7543 2.0825 H 1 ****1 0.0329 36 H -4.9619 2.2272 -0.7647 H 1 ****1 0.0267 37 H -5.2512 3.6930 0.1645 H 1 ****1 0.0267 38 H -7.2790 2.3479 0.0063 H 1 ****1 0.0265 39 H -6.7166 2.4605 1.6625 H 1 ****1 0.0265 40 H -6.2684 0.1556 -0.2060 H 1 ****1 0.0270 41 H -7.3654 0.1977 1.1764 H 1 ****1 0.0270 42 H 4.5181 0.0785 -2.9886 H 1 ****1 0.0464 43 H 4.7019 -0.3913 -1.3087 H 1 ****1 0.0464 44 H 5.9747 1.6605 -1.8938 H 1 ****1 0.0280 45 H 4.7847 1.9078 -0.6208 H 1 ****1 0.0280 46 H 4.5581 2.7075 -3.5028 H 1 ****1 0.0266 47 H 4.6139 3.7554 -2.0841 H 1 ****1 0.0266 48 H 2.3393 3.4723 -3.0776 H 1 ****1 0.0280 49 H 2.4760 3.0452 -1.3743 H 1 ****1 0.0280 50 H 2.4096 1.1363 -3.6902 H 1 ****1 0.0464 51 H 1.1531 1.3764 -2.4941 H 1 ****1 0.0464 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 1 18 15 16 1 19 16 17 1 20 17 4 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 18 1 27 3 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 11 33 1 37 14 34 1 38 14 35 1 39 15 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 @MOLECULE DC-LH-0000101 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5662 -0.2521 0.1906 C.ar 1 ****1 0.1962 2 N1 -2.9447 -0.4010 0.3284 N.pl3 1 ****1 -0.2000 3 C2 -3.7923 0.6341 0.9572 C.3 1 ****1 0.1521 4 C3 -5.0836 -0.1203 1.3307 C.3 1 ****1 0.0261 5 C4 -4.5352 -1.4837 1.7369 C.3 1 ****1 0.0147 6 C5 -3.4253 -1.7423 0.7189 C.3 1 ****1 0.1397 7 C6 -0.8717 0.8926 0.6065 C.ar 1 ****1 0.0093 8 C7 0.5152 1.0135 0.4546 C.ar 1 ****1 -0.0435 9 C8 1.2562 -0.0213 -0.1181 C.ar 1 ****1 0.0373 10 C9 0.5949 -1.1859 -0.5016 C.ar 1 ****1 -0.0435 11 C10 -0.7978 -1.2715 -0.3970 C.ar 1 ****1 0.0093 12 C11 2.7340 0.1415 -0.2135 C.2 1 ****1 0.2468 13 O1 3.2829 0.8325 0.6360 O.2 1 ****1 -0.2700 14 C12 -4.0328 1.8564 0.0660 C.3 1 ****1 0.0116 15 C13 -5.0188 1.6120 -1.0801 C.3 1 ****1 -0.0379 16 C14 -6.3386 1.0717 -0.5272 C.3 1 ****1 -0.0498 17 C15 -6.1077 -0.2480 0.1949 C.3 1 ****1 -0.0437 18 N2 3.4493 -0.4927 -1.2322 N.am 1 ****1 -0.2932 19 C16 4.9085 -0.3486 -1.2307 C.3 1 ****1 0.0385 20 C17 5.3418 0.6474 -2.3119 C.3 1 ****1 0.0635 21 O2 4.8584 0.2384 -3.6051 O.3 1 ****1 -0.3767 22 C18 3.4252 0.1601 -3.6086 C.3 1 ****1 0.0635 23 C19 2.9216 -0.8370 -2.5589 C.3 1 ****1 0.0385 24 C20 -5.2462 2.9009 -1.8692 C.3 1 ****1 -0.0622 25 H -3.3212 1.0719 1.8124 H 1 ****1 0.1059 26 H -5.6420 0.3939 2.0848 H 1 ****1 0.0367 27 H -5.2943 -2.2351 1.6736 H 1 ****1 0.0331 28 H -4.1857 -1.5068 2.7479 H 1 ****1 0.0331 29 H -3.8094 -2.2664 -0.1313 H 1 ****1 0.1019 30 H -2.6417 -2.3480 1.1237 H 1 ****1 0.1019 31 H -1.3979 1.6689 1.0371 H 1 ****1 0.0683 32 H 0.9923 1.8732 0.7680 H 1 ****1 0.0627 33 H 1.1339 -1.9879 -0.8638 H 1 ****1 0.0627 34 H -1.2757 -2.1097 -0.7630 H 1 ****1 0.0683 35 H -3.0954 2.1544 -0.3552 H 1 ****1 0.0332 36 H -4.4654 2.6112 0.6888 H 1 ****1 0.0332 37 H -4.6062 0.8831 -1.7460 H 1 ****1 0.0300 38 H -7.0229 0.9170 -1.3351 H 1 ****1 0.0268 39 H -6.7426 1.7810 0.1646 H 1 ****1 0.0268 40 H -5.7502 -0.9683 -0.5110 H 1 ****1 0.0270 41 H -7.0384 -0.5517 0.6266 H 1 ****1 0.0270 42 H 5.3580 -1.2998 -1.4255 H 1 ****1 0.0487 43 H 5.2229 0.0146 -0.2746 H 1 ****1 0.0487 44 H 6.4104 0.6964 -2.3360 H 1 ****1 0.0575 45 H 4.9308 1.6075 -2.0793 H 1 ****1 0.0575 46 H 3.0953 -0.1557 -4.5763 H 1 ****1 0.0575 47 H 3.0326 1.1271 -3.3729 H 1 ****1 0.0575 48 H 3.2467 -1.8216 -2.8231 H 1 ****1 0.0487 49 H 1.8527 -0.7990 -2.5282 H 1 ****1 0.0487 50 H -5.6595 3.6467 -1.2228 H 1 ****1 0.0232 51 H -5.9248 2.7112 -2.6745 H 1 ****1 0.0232 52 H -4.3135 3.2473 -2.2629 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 1 18 15 16 1 19 15 24 1 20 16 17 1 21 17 4 1 22 18 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 18 1 28 3 25 1 29 4 26 1 30 5 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 10 33 1 37 11 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 55 24 52 1 @MOLECULE DC-LH-0000102 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0582 -0.0540 0.3818 C.ar 1 ****1 0.1962 2 N1 -3.4121 0.1600 0.6424 N.pl3 1 ****1 -0.2000 3 C2 -4.4373 -0.0523 -0.4057 C.3 1 ****1 0.1521 4 C3 -5.6426 0.7719 0.0749 C.3 1 ****1 0.0261 5 C4 -4.9513 1.9780 0.7031 C.3 1 ****1 0.0147 6 C5 -3.7448 1.3694 1.4222 C.3 1 ****1 0.1397 7 C6 -1.0838 0.1223 1.3796 C.ar 1 ****1 0.0093 8 C7 0.2798 -0.0999 1.1268 C.ar 1 ****1 -0.0435 9 C8 0.7072 -0.5047 -0.1414 C.ar 1 ****1 0.0373 10 C9 -0.2392 -0.6291 -1.1524 C.ar 1 ****1 -0.0435 11 C10 -1.5963 -0.4597 -0.8767 C.ar 1 ****1 0.0093 12 C11 2.1648 -0.6788 -0.3963 C.2 1 ****1 0.2470 13 O1 2.9312 0.0438 0.2314 O.2 1 ****1 -0.2700 14 C12 -4.7514 -1.5313 -0.6608 C.3 1 ****1 0.0116 15 C13 -5.6185 -2.1812 0.4214 C.3 1 ****1 -0.0379 16 C14 -6.8918 -1.3613 0.6367 C.3 1 ****1 -0.0498 17 C15 -6.5456 0.0522 1.0817 C.3 1 ****1 -0.0437 18 N2 2.6198 -1.6033 -1.3412 N.am 1 ****1 -0.2874 19 C16 4.0589 -1.6506 -1.6175 C.3 1 ****1 0.0552 20 C17 4.3586 -1.9831 -3.0980 C.3 1 ****1 -0.0159 21 N3 3.5987 -3.1159 -3.6765 N.4 1 ****1 0.2353 22 C18 2.1667 -2.9768 -3.3387 C.3 1 ****1 -0.0159 23 C19 1.8984 -2.7828 -1.8337 C.3 1 ****1 0.0552 24 C20 -5.9641 -3.6213 0.0429 C.3 1 ****1 -0.0622 25 C21 4.1279 -4.4045 -3.2344 C.3 1 ****1 -0.0430 26 H -4.1021 0.2695 -1.3695 H 1 ****1 0.1059 27 H -6.3229 0.9982 -0.7194 H 1 ****1 0.0367 28 H -5.5999 2.4714 1.3964 H 1 ****1 0.0331 29 H -4.6747 2.7195 -0.0170 H 1 ****1 0.0331 30 H -3.9970 1.1111 2.4294 H 1 ****1 0.1019 31 H -2.9225 2.0517 1.4802 H 1 ****1 0.1019 32 H -1.3780 0.4227 2.3221 H 1 ****1 0.0683 33 H 0.9703 0.0364 1.8816 H 1 ****1 0.0627 34 H 0.0646 -0.8485 -2.1140 H 1 ****1 0.0627 35 H -2.2833 -0.6395 -1.6256 H 1 ****1 0.0683 36 H -3.8266 -2.0666 -0.7169 H 1 ****1 0.0332 37 H -5.3101 -1.5757 -1.5722 H 1 ****1 0.0332 38 H -5.0646 -2.2017 1.3366 H 1 ****1 0.0300 39 H -7.4901 -1.8309 1.3893 H 1 ****1 0.0268 40 H -7.4320 -1.3117 -0.2856 H 1 ****1 0.0268 41 H -6.0404 0.0027 2.0236 H 1 ****1 0.0270 42 H -7.4585 0.6051 1.1574 H 1 ****1 0.0270 43 H 4.5041 -2.4014 -0.9987 H 1 ****1 0.0517 44 H 4.4655 -0.6830 -1.4091 H 1 ****1 0.0517 45 H 5.4005 -2.2134 -3.1772 H 1 ****1 0.0830 46 H 4.0572 -1.1199 -3.6540 H 1 ****1 0.0830 47 H 3.7021 -3.0906 -4.6910 H 1 ****1 0.2032 48 H 1.6567 -3.8604 -3.6610 H 1 ****1 0.0830 49 H 1.8140 -2.0963 -3.8339 H 1 ****1 0.0830 50 H 2.2304 -3.6490 -1.3005 H 1 ****1 0.0517 51 H 0.8490 -2.6410 -1.6803 H 1 ****1 0.0517 52 H -6.5196 -3.6263 -0.8715 H 1 ****1 0.0232 53 H -6.5524 -4.0629 0.8200 H 1 ****1 0.0232 54 H -5.0623 -4.1829 -0.0845 H 1 ****1 0.0232 55 H 4.0413 -4.4796 -2.1706 H 1 ****1 0.0778 56 H 5.1576 -4.4824 -3.5148 H 1 ****1 0.0778 57 H 3.5723 -5.1950 -3.6942 H 1 ****1 0.0778 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 14 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 1 18 15 16 1 19 15 24 1 20 16 17 1 21 17 4 1 22 18 19 1 23 19 20 1 24 20 21 1 25 21 22 1 26 21 25 1 27 22 23 1 28 23 18 1 29 3 26 1 30 4 27 1 31 5 28 1 32 5 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 11 35 1 39 14 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 25 57 1 @MOLECULE DC-LH-0000103 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4690 -0.0529 -0.0953 C.ar 1 ****1 0.2144 2 N1 -2.9363 -0.0862 -0.1540 N.ar 1 ****1 -0.1493 3 C2 -3.8130 0.9994 -0.2163 C.ar 1 ****1 0.1976 4 C3 -5.0994 0.5155 -0.2485 C.ar 1 ****1 0.0818 5 N2 -4.9634 -0.8563 -0.2067 N.ar 1 ****1 -0.3068 6 C4 -3.6756 -1.2099 -0.1546 C.ar 1 ****1 0.2513 7 C5 -0.8127 1.1782 -0.0601 C.ar 1 ****1 0.0110 8 C6 0.5842 1.2192 -0.0128 C.ar 1 ****1 -0.0415 9 C7 1.3241 0.0317 -0.0013 C.ar 1 ****1 0.0594 10 C8 0.6548 -1.1989 -0.0190 C.ar 1 ****1 -0.0415 11 C9 -0.7435 -1.2444 -0.0734 C.ar 1 ****1 0.0110 12 C10 2.8070 0.0328 0.0278 C.2 1 ****1 0.3389 13 O1 3.4691 -0.9232 0.3952 O.2 1 ****1 -0.2450 14 O2 3.2711 1.2062 -0.4605 O.3 1 ****1 -0.4645 15 C11 4.6953 1.2807 -0.5439 C.3 1 ****1 0.0820 16 C12 -6.4011 1.1962 -0.3141 C.3 1 ****1 -0.0186 17 H -3.5414 1.9949 -0.2350 H 1 ****1 0.1400 18 H -5.7157 -1.4914 -0.2144 H 1 ****1 0.1707 19 H -3.3123 -2.1752 -0.1207 H 1 ****1 0.1603 20 H -1.3565 2.0552 -0.0689 H 1 ****1 0.0684 21 H 1.0711 2.1287 0.0137 H 1 ****1 0.0628 22 H 1.1958 -2.0773 0.0082 H 1 ****1 0.0628 23 H -1.2338 -2.1522 -0.0972 H 1 ****1 0.0684 24 H 4.9801 2.2342 -0.9373 H 1 ****1 0.0661 25 H 5.0557 0.5067 -1.1888 H 1 ****1 0.0661 26 H 5.1167 1.1571 0.4318 H 1 ****1 0.0661 27 H -6.2491 2.2551 -0.3369 H 1 ****1 0.0294 28 H -6.9825 0.9378 0.5462 H 1 ****1 0.0294 29 H -6.9189 0.8910 -1.1993 H 1 ****1 0.0294 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 1 17 14 15 1 18 3 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 15 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 @MOLECULE DC-LH-0000104 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5134 -0.0623 -0.1688 C.ar 1 ****1 0.2144 2 N1 -2.9659 -0.1949 -0.1877 N.ar 1 ****1 -0.1493 3 C2 -3.8955 0.7035 -0.7045 C.ar 1 ****1 0.1976 4 C3 -5.1507 0.1766 -0.5060 C.ar 1 ****1 0.0818 5 N2 -4.9354 -1.0291 0.1355 N.ar 1 ****1 -0.3068 6 C4 -3.6311 -1.2445 0.3246 C.ar 1 ****1 0.2513 7 C5 -0.9361 1.2056 -0.1990 C.ar 1 ****1 0.0110 8 C6 0.4584 1.3191 -0.1635 C.ar 1 ****1 -0.0415 9 C7 1.2631 0.1717 -0.1148 C.ar 1 ****1 0.0594 10 C8 0.6561 -1.0950 -0.1004 C.ar 1 ****1 -0.0415 11 C9 -0.7340 -1.2142 -0.1186 C.ar 1 ****1 0.0110 12 C10 2.7422 0.3329 -0.0789 C.2 1 ****1 0.3392 13 O1 3.3025 1.4150 -0.0865 O.2 1 ****1 -0.2450 14 O2 3.3268 -0.8876 -0.0385 O.3 1 ****1 -0.4614 15 C11 4.7607 -0.9091 -0.0059 C.3 1 ****1 0.0900 16 C12 -6.4913 0.6720 -0.8520 C.3 1 ****1 -0.0186 17 C13 5.3193 -0.7341 -1.4048 C.3 1 ****1 -0.0306 18 H -3.6808 1.6058 -1.1570 H 1 ****1 0.1400 19 H -5.6489 -1.6469 0.4158 H 1 ****1 0.1707 20 H -3.2098 -2.0684 0.7816 H 1 ****1 0.1603 21 H -1.5287 2.0491 -0.2470 H 1 ****1 0.0684 22 H 0.8972 2.2531 -0.1732 H 1 ****1 0.0628 23 H 1.2426 -1.9437 -0.0762 H 1 ****1 0.0628 24 H -1.1788 -2.1451 -0.0951 H 1 ****1 0.0684 25 H 5.0911 -1.8458 0.3920 H 1 ****1 0.0695 26 H 5.1078 -0.1069 0.6113 H 1 ****1 0.0695 27 H -6.4060 1.6205 -1.3399 H 1 ****1 0.0294 28 H -7.0725 0.7806 0.0397 H 1 ****1 0.0294 29 H -6.9707 -0.0245 -1.5077 H 1 ****1 0.0294 30 H 4.9763 -1.5331 -2.0283 H 1 ****1 0.0262 31 H 6.3886 -0.7459 -1.3659 H 1 ****1 0.0262 32 H 4.9873 0.2001 -1.8072 H 1 ****1 0.0262 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 1 17 14 15 1 18 15 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 33 17 32 1 @MOLECULE DC-LH-0000105 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6212 -0.0955 -0.0574 C.ar 1 ****1 0.2144 2 N1 -3.0921 -0.0493 -0.0589 N.ar 1 ****1 -0.1493 3 C2 -3.9820 -1.1247 0.0043 C.ar 1 ****1 0.1976 4 C3 -5.2651 -0.6298 -0.0257 C.ar 1 ****1 0.0818 5 N2 -5.1143 0.7389 -0.1046 N.ar 1 ****1 -0.3068 6 C4 -3.8215 1.0799 -0.1223 C.ar 1 ****1 0.2513 7 C5 -0.8860 1.0840 -0.1666 C.ar 1 ****1 0.0109 8 C6 0.5129 1.0256 -0.1639 C.ar 1 ****1 -0.0434 9 C7 1.1773 -0.2040 -0.0647 C.ar 1 ****1 0.0371 10 C8 0.4301 -1.3799 0.0585 C.ar 1 ****1 -0.0434 11 C9 -0.9705 -1.3262 0.0589 C.ar 1 ****1 0.0109 12 C10 2.6651 -0.2030 -0.0529 C.2 1 ****1 0.2438 13 O1 3.2541 0.7713 0.3996 O.2 1 ****1 -0.2702 14 N3 3.2841 -1.3071 -0.5938 N.am 1 ****1 -0.3144 15 C11 4.7229 -1.4124 -0.6775 C.3 1 ****1 0.0004 16 C12 -6.5756 -1.2979 0.0093 C.3 1 ****1 -0.0186 17 H -3.7208 -2.1214 0.0635 H 1 ****1 0.1400 18 H -5.8602 1.3804 -0.1428 H 1 ****1 0.1707 19 H -3.4484 2.0406 -0.1754 H 1 ****1 0.1603 20 H -1.3688 1.9924 -0.2488 H 1 ****1 0.0684 21 H 1.0604 1.8974 -0.2356 H 1 ****1 0.0627 22 H 0.9108 -2.2886 0.1492 H 1 ****1 0.0627 23 H -1.5206 -2.1951 0.1449 H 1 ****1 0.0684 24 H 2.7303 -2.0467 -0.9337 H 1 ****1 0.1487 25 H 5.1695 -0.5308 -0.2674 H 1 ****1 0.0426 26 H 5.0140 -1.5163 -1.7019 H 1 ****1 0.0426 27 H 5.0506 -2.2682 -0.1251 H 1 ****1 0.0426 28 H -6.4345 -2.3568 0.0710 H 1 ****1 0.0294 29 H -7.1201 -1.0620 -0.8810 H 1 ****1 0.0294 30 H -7.1250 -0.9609 0.8634 H 1 ****1 0.0294 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 am 17 14 15 1 18 3 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @MOLECULE DC-LH-0000106 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7501 -0.0699 -0.3399 C.ar 1 ****1 0.2144 2 N1 -3.2172 -0.0599 -0.4349 N.ar 1 ****1 -0.1493 3 C2 -4.1007 -1.0949 -0.1185 C.ar 1 ****1 0.1976 4 C3 -5.3832 -0.6570 -0.3510 C.ar 1 ****1 0.0818 5 N2 -5.2378 0.6349 -0.8116 N.ar 1 ****1 -0.3068 6 C4 -3.9486 0.9859 -0.8603 C.ar 1 ****1 0.2513 7 C5 -1.0168 1.0619 -0.6960 C.ar 1 ****1 0.0109 8 C6 0.3806 1.0322 -0.6078 C.ar 1 ****1 -0.0434 9 C7 1.0412 -0.1173 -0.1556 C.ar 1 ****1 0.0371 10 C8 0.2939 -1.2494 0.1875 C.ar 1 ****1 -0.0434 11 C9 -1.1021 -1.2251 0.1004 C.ar 1 ****1 0.0109 12 C10 2.5273 -0.1154 -0.1000 C.2 1 ****1 0.2441 13 O1 3.1577 0.6051 -0.8604 O.2 1 ****1 -0.2702 14 N3 3.0945 -0.9379 0.8497 N.am 1 ****1 -0.3116 15 C11 4.5291 -1.0194 1.0259 C.3 1 ****1 0.0091 16 C12 -6.6879 -1.3167 -0.1886 C.3 1 ****1 -0.0186 17 C13 5.0294 0.0308 1.9990 C.3 1 ****1 -0.0495 18 H -3.8358 -2.0293 0.2304 H 1 ****1 0.1400 19 H -5.9850 1.2214 -1.0706 H 1 ****1 0.1707 20 H -3.5795 1.8986 -1.1697 H 1 ****1 0.1603 21 H -1.4998 1.9138 -1.0216 H 1 ****1 0.0684 22 H 0.9282 1.8642 -0.8781 H 1 ****1 0.0627 23 H 0.7743 -2.1055 0.5059 H 1 ****1 0.0627 24 H -1.6513 -2.0590 0.3610 H 1 ****1 0.0684 25 H 2.5090 -1.4838 1.4228 H 1 ****1 0.1490 26 H 5.0048 -0.8710 0.0790 H 1 ****1 0.0459 27 H 4.7646 -1.9847 1.4229 H 1 ****1 0.0459 28 H -6.5417 -2.3102 0.1809 H 1 ****1 0.0294 29 H -7.1870 -1.3577 -1.1342 H 1 ****1 0.0294 30 H -7.2841 -0.7621 0.5056 H 1 ****1 0.0294 31 H 4.8032 1.0053 1.6195 H 1 ****1 0.0245 32 H 6.0881 -0.0687 2.1179 H 1 ****1 0.0245 33 H 4.5499 -0.1033 2.9461 H 1 ****1 0.0245 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 am 17 14 15 1 18 15 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 24 10 23 1 25 11 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 @MOLECULE DC-LH-0000107 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2660 -0.1834 -0.1855 C.ar 1 ****1 0.2144 2 N1 -3.7229 -0.2961 -0.3190 N.ar 1 ****1 -0.1493 3 C2 -4.5458 -1.3219 0.1490 C.ar 1 ****1 0.1976 4 C3 -5.8426 -1.0276 -0.1981 C.ar 1 ****1 0.0818 5 N2 -5.7652 0.1697 -0.8783 N.ar 1 ****1 -0.3068 6 C4 -4.5029 0.6032 -0.9449 C.ar 1 ****1 0.2513 7 C5 -1.6058 0.9379 -0.6841 C.ar 1 ****1 0.0109 8 C6 -0.2152 1.0210 -0.5692 C.ar 1 ****1 -0.0434 9 C7 0.5139 -0.0049 0.0493 C.ar 1 ****1 0.0371 10 C8 -0.1617 -1.1286 0.5389 C.ar 1 ****1 -0.0434 11 C9 -1.5535 -1.2149 0.4278 C.ar 1 ****1 0.0109 12 C10 1.9942 0.1266 0.1222 C.2 1 ****1 0.2443 13 O1 2.5692 0.8199 -0.7037 O.2 1 ****1 -0.2702 14 N3 2.6158 -0.5371 1.1587 N.am 1 ****1 -0.3085 15 C11 4.0309 -0.4966 1.3515 C.3 1 ****1 0.0235 16 C12 -7.1056 -1.7395 0.0442 C.3 1 ****1 -0.0186 17 C13 4.8284 -1.7703 1.3317 C.3 1 ****1 -0.0328 18 C14 4.6455 -1.0219 2.6192 C.3 1 ****1 -0.0328 19 H -4.2338 -2.1581 0.6671 H 1 ****1 0.1400 20 H -6.5379 0.6425 -1.2638 H 1 ****1 0.1707 21 H -4.1831 1.4742 -1.3968 H 1 ****1 0.1603 22 H -2.1381 1.6992 -1.1336 H 1 ****1 0.0684 23 H 0.2799 1.8456 -0.9434 H 1 ****1 0.0627 24 H 0.3680 -1.8950 0.9828 H 1 ****1 0.0627 25 H -2.0520 -2.0390 0.7983 H 1 ****1 0.0684 26 H 2.0653 -1.0570 1.7879 H 1 ****1 0.1493 27 H 4.0696 0.4334 0.8238 H 1 ****1 0.0498 28 H -6.9090 -2.6391 0.5891 H 1 ****1 0.0294 29 H -7.5633 -1.9824 -0.8920 H 1 ****1 0.0294 30 H -7.7637 -1.1153 0.6117 H 1 ****1 0.0294 31 H 5.7876 -1.7934 0.8582 H 1 ****1 0.0284 32 H 4.6437 -2.7731 1.0072 H 1 ****1 0.0284 33 H 5.4742 -0.5112 3.0635 H 1 ****1 0.0284 34 H 4.2764 -1.2700 3.5925 H 1 ****1 0.0284 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 am 17 14 15 1 18 15 17 1 19 17 18 1 20 18 15 1 21 3 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 8 23 1 26 10 24 1 27 11 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 16 29 1 32 16 30 1 33 17 31 1 34 17 32 1 35 18 33 1 36 18 34 1 @MOLECULE DC-LH-0000108 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2017 -0.4114 -0.8244 C.ar 1 ****1 0.2144 2 N1 -3.6647 -0.3298 -0.7740 N.ar 1 ****1 -0.1493 3 C2 -4.5636 -1.3284 -0.3968 C.ar 1 ****1 0.1976 4 C3 -5.8375 -0.8239 -0.5050 C.ar 1 ****1 0.0818 5 N2 -5.6700 0.4763 -0.9329 N.ar 1 ****1 -0.3068 6 C4 -4.3757 0.7672 -1.0884 C.ar 1 ****1 0.2513 7 C5 -1.4613 0.6861 -1.2597 C.ar 1 ****1 0.0109 8 C6 -0.0660 0.6096 -1.2644 C.ar 1 ****1 -0.0434 9 C7 0.5893 -0.5521 -0.8339 C.ar 1 ****1 0.0371 10 C8 -0.1713 -1.6607 -0.4412 C.ar 1 ****1 -0.0434 11 C9 -1.5675 -1.5890 -0.4281 C.ar 1 ****1 0.0109 12 C10 2.0798 -0.5780 -0.8272 C.2 1 ****1 0.2441 13 O1 2.6952 0.1956 -1.5429 O.2 1 ****1 -0.2702 14 N3 2.6619 -1.4781 0.0387 N.am 1 ****1 -0.3111 15 C11 4.0993 -1.5577 0.2120 C.3 1 ****1 0.0147 16 C12 -7.1542 -1.4293 -0.2620 C.3 1 ****1 -0.0186 17 C13 4.4889 -2.9629 0.5615 C.3 1 ****1 -0.0254 18 C14 4.0520 -3.6126 1.8536 C.3 1 ****1 -0.0485 19 C15 5.4950 -3.2456 1.6550 C.3 1 ****1 -0.0485 20 H -4.3147 -2.2817 -0.0895 H 1 ****1 0.1400 21 H -6.4071 1.1067 -1.1015 H 1 ****1 0.1707 22 H -3.9897 1.6737 -1.3955 H 1 ****1 0.1603 23 H -1.9380 1.5454 -1.5749 H 1 ****1 0.0684 24 H 0.4881 1.4177 -1.5884 H 1 ****1 0.0627 25 H 0.3010 -2.5342 -0.1604 H 1 ****1 0.0627 26 H -2.1259 -2.4029 -0.1268 H 1 ****1 0.0684 27 H 2.0844 -2.0854 0.5553 H 1 ****1 0.1490 28 H 4.3997 -0.8988 0.9997 H 1 ****1 0.0465 29 H 4.5825 -1.2720 -0.6990 H 1 ****1 0.0465 30 H -7.0272 -2.4412 0.0619 H 1 ****1 0.0294 31 H -7.7264 -1.4133 -1.1660 H 1 ****1 0.0294 32 H -7.6677 -0.8743 0.4950 H 1 ****1 0.0294 33 H 4.3993 -3.2099 -0.4757 H 1 ****1 0.0316 34 H 3.7586 -4.6415 1.8618 H 1 ****1 0.0269 35 H 3.3128 -3.3949 2.5960 H 1 ****1 0.0269 36 H 6.2283 -4.0133 1.5214 H 1 ****1 0.0269 37 H 6.2071 -2.6590 2.1969 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 am 17 14 15 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 17 1 22 3 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 10 25 1 28 11 26 1 29 14 27 1 30 15 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 @MOLECULE DC-LH-0000109 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6430 -0.0738 -0.3010 C.ar 1 ****1 0.2144 2 N1 -3.1116 -0.1266 -0.3079 N.ar 1 ****1 -0.1493 3 C2 -3.9388 -1.0175 0.3799 C.ar 1 ****1 0.1976 4 C3 -5.2465 -0.7052 0.0912 C.ar 1 ****1 0.0818 5 N2 -5.1723 0.3638 -0.7769 N.ar 1 ****1 -0.3068 6 C4 -3.9015 0.7081 -1.0073 C.ar 1 ****1 0.2513 7 C5 -0.9777 0.9142 -1.0264 C.ar 1 ****1 0.0109 8 C6 0.4213 0.9459 -1.0222 C.ar 1 ****1 -0.0434 9 C7 1.1515 -0.0111 -0.3068 C.ar 1 ****1 0.0371 10 C8 0.4730 -0.9827 0.4367 C.ar 1 ****1 -0.0434 11 C9 -0.9259 -1.0176 0.4364 C.ar 1 ****1 0.0109 12 C10 2.6369 0.0554 -0.3412 C.2 1 ****1 0.2443 13 O1 3.1861 1.1348 -0.5054 O.2 1 ****1 -0.2702 14 N3 3.2966 -1.1486 -0.2140 N.am 1 ****1 -0.3085 15 C11 4.7466 -1.2381 -0.3243 C.3 1 ****1 0.0234 16 C12 -6.5170 -1.2959 0.5382 C.3 1 ****1 -0.0186 17 C13 5.1930 -1.4025 -1.7823 C.3 1 ****1 -0.0345 18 C14 5.3563 -2.9052 -1.9574 C.3 1 ****1 -0.0513 19 C15 5.9839 -3.3279 -0.6410 C.3 1 ****1 -0.0513 20 C16 5.2651 -2.4858 0.4087 C.3 1 ****1 -0.0345 21 H -3.6224 -1.7800 0.9992 H 1 ****1 0.1400 22 H -5.9524 0.8139 -1.1744 H 1 ****1 0.1707 23 H -3.5824 1.4788 -1.6150 H 1 ****1 0.1603 24 H -1.5126 1.6158 -1.5618 H 1 ****1 0.0684 25 H 0.9186 1.6801 -1.5501 H 1 ****1 0.0627 26 H 1.0052 -1.6751 0.9865 H 1 ****1 0.0627 27 H -1.4258 -1.7388 0.9795 H 1 ****1 0.0684 28 H 2.7759 -1.9668 -0.0449 H 1 ****1 0.1493 29 H 5.1336 -0.3333 0.0959 H 1 ****1 0.0498 30 H -6.3174 -2.1086 1.2050 H 1 ****1 0.0294 31 H -7.0609 -1.6558 -0.3100 H 1 ****1 0.0294 32 H -7.0970 -0.5531 1.0448 H 1 ****1 0.0294 33 H 6.1206 -0.8977 -1.9540 H 1 ****1 0.0283 34 H 4.4925 -0.9838 -2.4743 H 1 ****1 0.0283 35 H 6.0004 -3.1299 -2.7818 H 1 ****1 0.0266 36 H 4.4377 -3.4103 -2.1716 H 1 ****1 0.0266 37 H 7.0338 -3.1213 -0.6383 H 1 ****1 0.0266 38 H 5.8847 -4.3778 -0.4599 H 1 ****1 0.0266 39 H 5.9438 -2.2039 1.1864 H 1 ****1 0.0283 40 H 4.4652 -3.0307 0.8649 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 am 17 14 15 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 15 1 23 3 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 10 26 1 29 11 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @MOLECULE DC-LH-0000110 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9214 -0.6547 -0.4982 C.ar 1 ****1 0.2144 2 N1 -3.3712 -0.8272 -0.6833 N.ar 1 ****1 -0.1493 3 C2 -4.1901 -0.2280 -1.6450 C.ar 1 ****1 0.1976 4 C3 -5.4794 -0.6699 -1.4526 C.ar 1 ****1 0.0818 5 N2 -5.4035 -1.5249 -0.3731 N.ar 1 ****1 -0.3068 6 C4 -4.1501 -1.6132 0.0817 C.ar 1 ****1 0.2513 7 C5 -1.2199 0.2285 -1.3178 C.ar 1 ****1 0.0109 8 C6 0.1568 0.4007 -1.1292 C.ar 1 ****1 -0.0434 9 C7 0.8362 -0.3142 -0.1347 C.ar 1 ****1 0.0371 10 C8 0.1210 -1.1950 0.6851 C.ar 1 ****1 -0.0434 11 C9 -1.2582 -1.3680 0.5025 C.ar 1 ****1 0.0109 12 C10 2.2934 -0.0624 0.0479 C.2 1 ****1 0.2443 13 O1 2.7595 1.0192 -0.2791 O.2 1 ****1 -0.2702 14 N3 3.0320 -1.1010 0.5732 N.am 1 ****1 -0.3085 15 C11 4.4778 -0.9990 0.7655 C.3 1 ****1 0.0234 16 C12 -6.7373 -0.3763 -2.1569 C.3 1 ****1 -0.0186 17 C13 5.2462 -1.3906 -0.5050 C.3 1 ****1 -0.0345 18 C14 5.2085 -2.8935 -0.7823 C.3 1 ****1 -0.0514 19 C15 5.6653 -3.7040 0.4269 C.3 1 ****1 -0.0529 20 C16 4.8656 -3.3505 1.6759 C.3 1 ****1 -0.0514 21 C17 4.9103 -1.8503 1.9658 C.3 1 ****1 -0.0345 22 H -3.8807 0.4329 -2.3747 H 1 ****1 0.1400 23 H -6.1712 -2.0065 0.0116 H 1 ****1 0.1707 24 H -3.8346 -2.1849 0.8808 H 1 ****1 0.1603 25 H -1.7122 0.7519 -2.0585 H 1 ****1 0.0684 26 H 0.6760 1.0609 -1.7289 H 1 ****1 0.0627 27 H 0.6110 -1.7192 1.4268 H 1 ****1 0.0627 28 H -1.7820 -2.0209 1.1062 H 1 ****1 0.0684 29 H 2.5733 -1.9347 0.8259 H 1 ****1 0.1493 30 H 4.7176 0.0234 0.9705 H 1 ****1 0.0498 31 H -6.5472 0.3100 -2.9555 H 1 ****1 0.0294 32 H -7.4364 0.0574 -1.4727 H 1 ****1 0.0294 33 H -7.1433 -1.2828 -2.5548 H 1 ****1 0.0294 34 H 6.2668 -1.0892 -0.3935 H 1 ****1 0.0283 35 H 4.7745 -0.8994 -1.3303 H 1 ****1 0.0283 36 H 5.8537 -3.1097 -1.6080 H 1 ****1 0.0266 37 H 4.1975 -3.1660 -1.0028 H 1 ****1 0.0266 38 H 6.7002 -3.5024 0.6088 H 1 ****1 0.0265 39 H 5.5092 -4.7406 0.2125 H 1 ****1 0.0265 40 H 5.2755 -3.8782 2.5117 H 1 ****1 0.0266 41 H 3.8459 -3.6297 1.5110 H 1 ****1 0.0266 42 H 5.9120 -1.5832 2.2309 H 1 ****1 0.0283 43 H 4.2231 -1.6559 2.7625 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 am 17 14 15 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 15 1 24 3 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 @MOLECULE DC-LH-0000111 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7368 -0.4029 -0.4249 C.ar 1 ****1 0.2144 2 N1 -3.1989 -0.4713 -0.5776 N.ar 1 ****1 -0.1493 3 C2 -4.0151 0.3309 -1.3807 C.ar 1 ****1 0.1976 4 C3 -5.3195 -0.0762 -1.2169 C.ar 1 ****1 0.0818 5 N2 -5.2551 -1.1164 -0.3135 N.ar 1 ****1 -0.3068 6 C4 -3.9943 -1.3453 0.0654 C.ar 1 ****1 0.2513 7 C5 -1.0161 0.5805 -1.1016 C.ar 1 ****1 0.0109 8 C6 0.3730 0.6544 -0.9403 C.ar 1 ****1 -0.0434 9 C7 1.0450 -0.2563 -0.1159 C.ar 1 ****1 0.0371 10 C8 0.3110 -1.2384 0.5604 C.ar 1 ****1 -0.0434 11 C9 -1.0804 -1.3143 0.4045 C.ar 1 ****1 0.0109 12 C10 2.5182 -0.1098 0.0508 C.2 1 ****1 0.2443 13 O1 3.0346 0.9920 -0.0969 O.2 1 ****1 -0.2702 14 N3 3.2166 -1.2584 0.3475 N.am 1 ****1 -0.3083 15 C11 4.6743 -1.2675 0.4944 C.3 1 ****1 0.0276 16 C12 -6.5815 0.3999 -1.8043 C.3 1 ****1 -0.0186 17 C13 5.3825 -1.4503 -0.8512 C.3 1 ****1 -0.0109 18 C14 5.2604 -2.8825 -1.3534 C.3 1 ****1 0.0493 19 O2 5.7171 -3.8127 -0.3732 O.3 1 ****1 -0.3796 20 C15 4.9815 -3.7433 0.8442 C.3 1 ****1 0.0493 21 C16 5.1025 -2.3622 1.4732 C.3 1 ****1 -0.0109 22 H -3.6940 1.0977 -1.9923 H 1 ****1 0.1400 23 H -6.0349 -1.6233 0.0094 H 1 ****1 0.1707 24 H -3.6846 -2.0670 0.7349 H 1 ****1 0.1603 25 H -1.5034 1.2498 -1.7177 H 1 ****1 0.0684 26 H 0.9066 1.3872 -1.4337 H 1 ****1 0.0627 27 H 0.7963 -1.9095 1.1762 H 1 ****1 0.0627 28 H -1.6179 -2.0417 0.9015 H 1 ****1 0.0684 29 H 2.7207 -2.1007 0.4646 H 1 ****1 0.1493 30 H 4.9649 -0.3144 0.8844 H 1 ****1 0.0500 31 H -6.3802 1.2107 -2.4729 H 1 ****1 0.0294 32 H -7.2341 0.7340 -1.0249 H 1 ****1 0.0294 33 H -7.0482 -0.3986 -2.3423 H 1 ****1 0.0294 34 H 6.4185 -1.2092 -0.7349 H 1 ****1 0.0305 35 H 4.9197 -0.8023 -1.5659 H 1 ****1 0.0305 36 H 5.8488 -2.9929 -2.2403 H 1 ****1 0.0560 37 H 4.2295 -3.0837 -1.5575 H 1 ****1 0.0560 38 H 5.3633 -4.4738 1.5265 H 1 ****1 0.0560 39 H 3.9501 -3.9336 0.6322 H 1 ****1 0.0560 40 H 6.1205 -2.1967 1.7580 H 1 ****1 0.0305 41 H 4.4596 -2.3222 2.3276 H 1 ****1 0.0305 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 am 17 14 15 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 15 1 24 3 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 @MOLECULE DC-LH-0000112 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6613 -0.5162 -0.5084 C.ar 1 ****1 0.2144 2 N1 -3.1264 -0.6202 -0.6074 N.ar 1 ****1 -0.1493 3 C2 -3.9878 0.1484 -1.3964 C.ar 1 ****1 0.1976 4 C3 -5.2755 -0.2889 -1.1861 C.ar 1 ****1 0.0818 5 N2 -5.1567 -1.3101 -0.2666 N.ar 1 ****1 -0.3068 6 C4 -3.8788 -1.5025 0.0747 C.ar 1 ****1 0.2513 7 C5 -0.9828 0.4181 -1.2896 C.ar 1 ****1 0.0109 8 C6 0.4089 0.5276 -1.1846 C.ar 1 ****1 -0.0434 9 C7 1.1264 -0.2993 -0.3121 C.ar 1 ****1 0.0371 10 C8 0.4361 -1.2333 0.4697 C.ar 1 ****1 -0.0434 11 C9 -0.9593 -1.3435 0.3713 C.ar 1 ****1 0.0109 12 C10 2.5989 -0.1022 -0.2035 C.2 1 ****1 0.2443 13 O1 3.0748 1.0010 -0.4469 O.2 1 ****1 -0.2702 14 N3 3.3445 -1.2028 0.1558 N.am 1 ****1 -0.3081 15 C11 4.8048 -1.1446 0.2550 C.3 1 ****1 0.0330 16 C12 -6.5662 0.1454 -1.7437 C.3 1 ****1 -0.0186 17 C13 5.4844 -1.3985 -1.0951 C.3 1 ****1 0.0060 18 C14 5.4094 -2.8680 -1.5046 C.3 1 ****1 -0.0320 19 N4 5.9201 -3.7667 -0.4688 N.4 1 ****1 0.2271 20 C15 5.2317 -3.5798 0.8060 C.3 1 ****1 -0.0320 21 C16 5.3163 -2.1382 1.3011 C.3 1 ****1 0.0060 22 H -3.7058 0.9135 -2.0289 H 1 ****1 0.1400 23 H -5.9131 -1.8288 0.0911 H 1 ****1 0.1707 24 H -3.5300 -2.2056 0.7448 H 1 ****1 0.1603 25 H -1.5035 1.0255 -1.9415 H 1 ****1 0.0684 26 H 0.9109 1.2249 -1.7562 H 1 ****1 0.0627 27 H 0.9554 -1.8428 1.1207 H 1 ****1 0.0627 28 H -1.4656 -2.0340 0.9474 H 1 ****1 0.0684 29 H 2.8841 -2.0508 0.3510 H 1 ****1 0.1493 30 H 5.0595 -0.1520 0.5631 H 1 ****1 0.0502 31 H -6.4050 0.9483 -2.4324 H 1 ****1 0.0294 32 H -7.2034 0.4780 -0.9511 H 1 ****1 0.0294 33 H -7.0286 -0.6741 -2.2531 H 1 ****1 0.0294 34 H 6.5128 -1.1117 -1.0238 H 1 ****1 0.0335 35 H 4.9728 -0.8216 -1.8369 H 1 ****1 0.0335 36 H 5.9880 -3.0060 -2.3941 H 1 ****1 0.0814 37 H 4.3789 -3.1083 -1.6635 H 1 ****1 0.0814 38 H 6.9148 -3.5843 -0.3357 H 1 ****1 0.2013 39 H 5.7588 -4.7258 -0.7763 H 1 ****1 0.2013 40 H 5.6784 -4.2218 1.5362 H 1 ****1 0.0814 41 H 4.1986 -3.8166 0.6592 H 1 ****1 0.0814 42 H 6.3370 -1.9090 1.5260 H 1 ****1 0.0335 43 H 4.7005 -2.0498 2.1716 H 1 ****1 0.0335 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 16 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 14 am 17 14 15 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 15 1 24 3 22 1 25 5 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 10 27 1 30 11 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 @MOLECULE DC-LH-0000113 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6752 -0.0121 -0.2707 C.ar 1 ****1 0.2144 2 N1 -3.1341 -0.0808 -0.2057 N.ar 1 ****1 -0.1493 3 C2 -4.0108 -0.5771 -1.1694 C.ar 1 ****1 0.1976 4 C3 -5.2953 -0.4084 -0.7030 C.ar 1 ****1 0.0818 5 N2 -5.1479 0.1478 0.5539 N.ar 1 ****1 -0.3068 6 C4 -3.8585 0.3372 0.8463 C.ar 1 ****1 0.2513 7 C5 -1.0060 0.9442 0.4917 C.ar 1 ****1 0.0109 8 C6 0.3912 1.0078 0.4416 C.ar 1 ****1 -0.0434 9 C7 1.1103 0.1545 -0.4039 C.ar 1 ****1 0.0373 10 C8 0.4168 -0.8222 -1.1384 C.ar 1 ****1 -0.0434 11 C9 -0.9799 -0.9039 -1.0815 C.ar 1 ****1 0.0109 12 C10 2.6004 0.1631 -0.4722 C.2 1 ****1 0.2466 13 O1 3.1444 -0.9324 -0.5685 O.2 1 ****1 -0.2700 14 C11 -6.6094 -0.6951 -1.3004 C.3 1 ****1 -0.0186 15 N3 3.3138 1.3634 -0.3984 N.am 1 ****1 -0.2975 16 C12 4.7782 1.2822 -0.4012 C.3 1 ****1 0.0150 17 C13 5.4170 2.3699 0.4660 C.3 1 ****1 -0.0371 18 C14 4.8326 3.7576 0.2036 C.3 1 ****1 -0.0502 19 C15 3.3067 3.7222 0.2374 C.3 1 ****1 -0.0371 20 C16 2.7925 2.6843 -0.7534 C.3 1 ****1 0.0150 21 H -3.7439 -0.9971 -2.0735 H 1 ****1 0.1400 22 H -5.8947 0.3744 1.1541 H 1 ****1 0.1707 23 H -3.4853 0.7336 1.7230 H 1 ****1 0.1603 24 H -1.5360 1.5992 1.0876 H 1 ****1 0.0684 25 H 0.8948 1.6882 1.0319 H 1 ****1 0.0627 26 H 0.9430 -1.4871 -1.7266 H 1 ****1 0.0627 27 H -1.4859 -1.6147 -1.6326 H 1 ****1 0.0684 28 H -6.4740 -1.1209 -2.2726 H 1 ****1 0.0294 29 H -7.1691 0.2131 -1.3835 H 1 ****1 0.0294 30 H -7.1405 -1.3858 -0.6793 H 1 ****1 0.0294 31 H 5.1280 1.3927 -1.4064 H 1 ****1 0.0464 32 H 5.0562 0.3319 0.0044 H 1 ****1 0.0464 33 H 6.4669 2.3971 0.2616 H 1 ****1 0.0280 34 H 5.2172 2.1249 1.4882 H 1 ****1 0.0280 35 H 5.1537 4.0965 -0.7592 H 1 ****1 0.0266 36 H 5.1758 4.4230 0.9680 H 1 ****1 0.0266 37 H 2.9231 4.6857 -0.0263 H 1 ****1 0.0280 38 H 2.9811 3.4618 1.2228 H 1 ****1 0.0280 39 H 3.1180 2.9420 -1.7396 H 1 ****1 0.0464 40 H 1.7232 2.6636 -0.7222 H 1 ****1 0.0464 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 14 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 15 am 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 15 1 23 3 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 10 26 1 29 11 27 1 30 14 28 1 31 14 29 1 32 14 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @MOLECULE DC-LH-0000114 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5799 -0.0529 -0.0498 C.ar 1 ****1 0.2144 2 N1 -3.0496 -0.0181 -0.0698 N.ar 1 ****1 -0.1493 3 C2 -3.9281 -1.0720 0.1905 C.ar 1 ****1 0.1976 4 C3 -5.2151 -0.6001 0.0923 C.ar 1 ****1 0.0818 5 N2 -5.0787 0.7315 -0.2414 N.ar 1 ****1 -0.3068 6 C4 -3.7890 1.0729 -0.3401 C.ar 1 ****1 0.2513 7 C5 -0.8434 1.0960 -0.3230 C.ar 1 ****1 0.0109 8 C6 0.5569 1.0403 -0.2693 C.ar 1 ****1 -0.0434 9 C7 1.2276 -0.1518 0.0541 C.ar 1 ****1 0.0373 10 C8 0.4690 -1.3027 0.2711 C.ar 1 ****1 -0.0434 11 C9 -0.9306 -1.2519 0.2420 C.ar 1 ****1 0.0109 12 C10 2.7175 -0.1332 0.0438 C.2 1 ****1 0.2466 13 O1 3.2514 0.6548 -0.7445 O.2 1 ****1 -0.2700 14 C11 -6.5138 -1.2649 0.2801 C.3 1 ****1 -0.0186 15 N3 3.4623 -0.9375 0.8864 N.am 1 ****1 -0.2975 16 C12 4.9162 -0.8581 0.8469 C.3 1 ****1 0.0150 17 C13 3.0335 -1.8123 1.9722 C.3 1 ****1 0.0150 18 C14 4.3106 -2.1787 2.7200 C.3 1 ****1 -0.0357 19 C15 5.3798 -2.0666 1.6425 C.3 1 ****1 -0.0357 20 H -3.6567 -2.0414 0.4181 H 1 ****1 0.1400 21 H -5.8313 1.3491 -0.3877 H 1 ****1 0.1707 22 H -3.4253 2.0082 -0.5810 H 1 ****1 0.1603 23 H -1.3220 1.9784 -0.5623 H 1 ****1 0.0684 24 H 1.1054 1.8909 -0.4711 H 1 ****1 0.0627 25 H 0.9439 -2.2003 0.4549 H 1 ****1 0.0627 26 H -1.4816 -2.1025 0.4366 H 1 ****1 0.0684 27 H -6.3552 -2.2924 0.5331 H 1 ****1 0.0294 28 H -7.0800 -1.2039 -0.6258 H 1 ****1 0.0294 29 H -7.0508 -0.7820 1.0696 H 1 ****1 0.0294 30 H 5.2588 0.0485 1.3004 H 1 ****1 0.0465 31 H 5.2985 -0.8553 -0.1525 H 1 ****1 0.0465 32 H 2.5621 -2.6903 1.5825 H 1 ****1 0.0465 33 H 2.3194 -1.3358 2.6108 H 1 ****1 0.0465 34 H 4.2576 -3.1746 3.1075 H 1 ****1 0.0281 35 H 4.4980 -1.5533 3.5678 H 1 ****1 0.0281 36 H 5.4074 -2.9447 1.0317 H 1 ****1 0.0281 37 H 6.3711 -1.9667 2.0327 H 1 ****1 0.0281 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 14 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 15 am 17 15 17 1 18 16 15 1 19 17 18 1 20 18 19 1 21 19 16 1 22 3 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 10 25 1 28 11 26 1 29 14 27 1 30 14 28 1 31 14 29 1 32 16 30 1 33 16 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 @MOLECULE DC-LH-0000115 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1842 -0.4675 -0.4536 C.ar 1 ****1 0.2144 2 N1 -4.5899 -0.8671 -0.4391 N.ar 1 ****1 -0.1493 3 C2 -5.1086 -2.1470 -0.2461 C.ar 1 ****1 0.1976 4 C3 -6.4807 -2.0615 -0.2868 C.ar 1 ****1 0.0818 5 N2 -6.7473 -0.7279 -0.5352 N.ar 1 ****1 -0.3068 6 C4 -5.6166 -0.0207 -0.6274 C.ar 1 ****1 0.2513 7 C5 -2.8400 0.8484 -0.1516 C.ar 1 ****1 0.0109 8 C6 -1.4895 1.2136 -0.1533 C.ar 1 ****1 -0.0434 9 C7 -0.4955 0.2721 -0.4584 C.ar 1 ****1 0.0371 10 C8 -0.8654 -1.0396 -0.7859 C.ar 1 ****1 -0.0434 11 C9 -2.2131 -1.4148 -0.7696 C.ar 1 ****1 0.0109 12 C10 0.9282 0.7093 -0.4408 C.2 1 ****1 0.2445 13 O1 1.2048 1.8850 -0.6464 O.2 1 ****1 -0.2702 14 C11 -7.5363 -3.0714 -0.1076 C.3 1 ****1 -0.0186 15 N3 1.8622 -0.2553 -0.1490 N.am 1 ****1 -0.3008 16 C12 3.2829 0.0463 -0.1447 C.3 1 ****1 0.1093 17 C13 3.9402 -0.1548 -1.5047 C.2 1 ****1 0.3242 18 O2 5.1001 0.5596 -1.5454 O.3 1 ****1 -0.4668 19 O3 3.5509 -0.9376 -2.3646 O.2 1 ****1 -0.2491 20 C14 5.9727 0.2464 -2.6305 C.3 1 ****1 0.0817 21 H -4.5590 -3.0079 -0.0985 H 1 ****1 0.1400 22 H -7.6508 -0.3490 -0.6316 H 1 ****1 0.1707 23 H -5.5450 0.9924 -0.8101 H 1 ****1 0.1603 24 H -3.5702 1.5432 0.0699 H 1 ****1 0.0684 25 H -1.2222 2.1846 0.0720 H 1 ****1 0.0627 26 H -0.1419 -1.7304 -1.0397 H 1 ****1 0.0627 27 H -2.4855 -2.3855 -0.9899 H 1 ****1 0.0684 28 H -7.0891 -4.0267 0.0722 H 1 ****1 0.0294 29 H -8.1374 -3.1197 -0.9915 H 1 ****1 0.0294 30 H -8.1497 -2.8021 0.7266 H 1 ****1 0.0294 31 H 1.5624 -1.1692 0.0612 H 1 ****1 0.1496 32 H 3.7648 -0.5938 0.5645 H 1 ****1 0.0577 33 H 3.3892 1.0796 0.1118 H 1 ****1 0.0577 34 H 6.8487 0.8580 -2.5718 H 1 ****1 0.0661 35 H 5.4702 0.4310 -3.5570 H 1 ****1 0.0661 36 H 6.2534 -0.7847 -2.5762 H 1 ****1 0.0661 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 14 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 15 am 17 15 16 1 18 16 17 1 19 17 18 1 20 17 19 2 21 18 20 1 22 3 21 1 23 5 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 10 26 1 28 11 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 20 34 1 36 20 35 1 37 20 36 1 @MOLECULE DC-LH-0000116 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3498 2.2164 -4.4403 C.ar 1 ****1 0.2144 2 N1 -0.4160 2.3249 -5.6753 N.ar 1 ****1 -0.1493 3 C2 -1.2027 3.3960 -6.0898 C.ar 1 ****1 0.1976 4 C3 -1.7293 3.0846 -7.3201 C.ar 1 ****1 0.0818 5 N2 -1.2583 1.8151 -7.5991 N.ar 1 ****1 -0.3068 6 C4 -0.4753 1.3658 -6.6139 C.ar 1 ****1 0.2513 7 C5 1.4553 1.3748 -4.3866 C.ar 1 ****1 0.0109 8 C6 2.1804 1.2877 -3.1930 C.ar 1 ****1 -0.0434 9 C7 1.7883 2.0222 -2.0570 C.ar 1 ****1 0.0371 10 C8 0.6731 2.8621 -2.1450 C.ar 1 ****1 -0.0434 11 C9 -0.0455 2.9675 -3.3379 C.ar 1 ****1 0.0109 12 C10 2.5718 1.8271 -0.7960 C.2 1 ****1 0.2447 13 O1 3.5428 1.0803 -0.7879 O.2 1 ****1 -0.2702 14 C11 -2.5942 3.8457 -8.2333 C.3 1 ****1 -0.0186 15 N3 2.1332 2.5082 0.3246 N.am 1 ****1 -0.2983 16 C12 2.8872 2.4426 1.5815 C.3 1 ****1 0.1208 17 C13 4.0037 3.4897 1.4830 C.2 1 ****1 0.3274 18 O2 5.2143 2.9051 1.7066 O.3 1 ****1 -0.4666 19 O3 3.8176 4.6562 1.1759 O.2 1 ****1 -0.2488 20 C14 6.3498 3.7138 1.3969 C.3 1 ****1 0.0817 21 C15 1.9292 2.7475 2.7411 C.3 1 ****1 -0.0217 22 C16 2.5401 2.6389 4.1499 C.3 1 ****1 -0.0445 23 C17 1.4821 2.9806 5.2042 C.3 1 ****1 -0.0626 24 C18 3.1154 1.2528 4.4383 C.3 1 ****1 -0.0626 25 H -1.3624 4.2703 -5.5652 H 1 ****1 0.1400 26 H -1.4717 1.3087 -8.4160 H 1 ****1 0.1707 27 H -0.0024 0.4491 -6.5802 H 1 ****1 0.1603 28 H 1.7362 0.8238 -5.2127 H 1 ****1 0.0684 29 H 3.0120 0.6784 -3.1445 H 1 ****1 0.0627 30 H 0.3787 3.4089 -1.3208 H 1 ****1 0.0627 31 H -0.8615 3.5961 -3.4009 H 1 ****1 0.0684 32 H -2.8244 4.7956 -7.7979 H 1 ****1 0.0294 33 H -3.5001 3.3020 -8.4026 H 1 ****1 0.0294 34 H -2.0876 3.9934 -9.1642 H 1 ****1 0.0294 35 H 1.3073 3.0422 0.2786 H 1 ****1 0.1498 36 H 3.3149 1.4771 1.7539 H 1 ****1 0.0614 37 H 7.2452 3.1667 1.6062 H 1 ****1 0.0661 38 H 6.3277 4.6027 1.9921 H 1 ****1 0.0661 39 H 6.3275 3.9781 0.3603 H 1 ****1 0.0661 40 H 1.1111 2.0603 2.6825 H 1 ****1 0.0291 41 H 1.6411 3.7712 2.6235 H 1 ****1 0.0291 42 H 3.3496 3.3373 4.1935 H 1 ****1 0.0296 43 H 0.6807 2.2738 5.1474 H 1 ****1 0.0232 44 H 1.1031 3.9648 5.0233 H 1 ****1 0.0232 45 H 1.9235 2.9418 6.1781 H 1 ****1 0.0232 46 H 2.3305 0.5264 4.4028 H 1 ****1 0.0232 47 H 3.5625 1.2474 5.4104 H 1 ****1 0.0232 48 H 3.8559 1.0140 3.7038 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 14 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 15 am 17 15 16 1 18 16 17 1 19 16 21 1 20 17 18 1 21 17 19 2 22 18 20 1 23 21 22 1 24 22 23 1 25 22 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 8 29 1 31 10 30 1 32 11 31 1 33 14 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 16 36 1 38 20 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 47 24 46 1 48 24 47 1 49 24 48 1 @MOLECULE DC-LH-0000117 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3788 -0.1200 -0.0882 C.ar 1 ****1 0.2150 2 N1 -2.8388 -0.2070 -0.1113 N.ar 1 ****1 -0.1425 3 C2 -3.7756 0.7358 -0.5811 C.ar 1 ****1 0.2382 4 C3 -5.0419 0.1847 -0.3329 C.ar 1 ****1 0.1161 5 N2 -4.8210 -1.0405 0.2439 N.ar 1 ****1 -0.3027 6 C4 -3.5125 -1.2709 0.3657 C.ar 1 ****1 0.2521 7 C5 -0.7672 1.1219 0.0435 C.ar 1 ****1 0.0110 8 C6 0.6270 1.2049 0.0696 C.ar 1 ****1 -0.0415 9 C7 1.4110 0.0453 -0.0152 C.ar 1 ****1 0.0594 10 C8 0.7782 -1.2011 -0.1371 C.ar 1 ****1 -0.0415 11 C9 -0.6201 -1.2878 -0.1712 C.ar 1 ****1 0.0110 12 C10 2.8981 0.0970 0.0474 C.2 1 ****1 0.3389 13 O1 3.6108 -0.8914 -0.0357 O.2 1 ****1 -0.2450 14 C11 -3.6479 1.9706 -1.2219 C.ar 1 ****1 0.0124 15 C12 -4.8398 2.6339 -1.5487 C.ar 1 ****1 -0.0554 16 C13 -6.1017 2.0758 -1.2749 C.ar 1 ****1 -0.0594 17 C14 -6.2306 0.8239 -0.6627 C.ar 1 ****1 -0.0318 18 O2 3.3020 1.3744 0.2346 O.3 1 ****1 -0.4645 19 C15 4.7133 1.5444 0.3768 C.3 1 ****1 0.0820 20 H -5.5291 -1.6626 0.5281 H 1 ****1 0.1711 21 H -3.0868 -2.1241 0.7606 H 1 ****1 0.1604 22 H -1.3398 1.9769 0.1214 H 1 ****1 0.0684 23 H 1.0836 2.1267 0.1520 H 1 ****1 0.0628 24 H 1.3465 -2.0601 -0.2021 H 1 ****1 0.0628 25 H -1.0837 -2.2059 -0.2568 H 1 ****1 0.0684 26 H -2.7241 2.3739 -1.4434 H 1 ****1 0.0684 27 H -4.7895 3.5590 -2.0034 H 1 ****1 0.0620 28 H -6.9519 2.6015 -1.5315 H 1 ****1 0.0618 29 H -7.1519 0.4016 -0.4682 H 1 ****1 0.0640 30 H 4.9350 2.5814 0.5195 H 1 ****1 0.0661 31 H 5.2056 1.1926 -0.5057 H 1 ****1 0.0661 32 H 5.0563 0.9865 1.2230 H 1 ****1 0.0661 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 8 23 1 26 10 24 1 27 11 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 19 30 1 33 19 31 1 34 19 32 1 @MOLECULE DC-LH-0000118 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2814 -0.4463 0.0711 C.ar 1 ****1 0.2150 2 N1 -2.7349 -0.4566 -0.1272 N.ar 1 ****1 -0.1425 3 C2 -3.6121 -1.5585 -0.2462 C.ar 1 ****1 0.2382 4 C3 -4.8941 -1.0192 -0.4412 C.ar 1 ****1 0.1161 5 N2 -4.7425 0.3435 -0.4303 N.ar 1 ****1 -0.3027 6 C4 -3.4636 0.6721 -0.2373 C.ar 1 ****1 0.2521 7 C5 -0.5056 -1.4775 -0.4543 C.ar 1 ****1 0.0108 8 C6 0.8815 -1.4763 -0.2597 C.ar 1 ****1 -0.0467 9 C7 1.4879 -0.4443 0.4667 C.ar 1 ****1 -0.0023 10 C8 0.7024 0.6077 0.9591 C.ar 1 ****1 -0.0467 11 C9 -0.6865 0.6098 0.7637 C.ar 1 ****1 0.0108 12 C10 2.9555 -0.4001 0.6773 C.2 1 ****1 0.0717 13 O1 3.5747 0.6503 0.7199 O.co2 1 ****1 -0.5446 14 C11 -3.4298 -2.9415 -0.1609 C.ar 1 ****1 0.0124 15 C12 -4.5759 -3.7374 -0.3216 C.ar 1 ****1 -0.0554 16 C13 -5.8501 -3.1791 -0.5305 C.ar 1 ****1 -0.0594 17 C14 -6.0382 -1.7944 -0.5889 C.ar 1 ****1 -0.0318 18 O2 3.5212 -1.6090 0.8506 O.co2 1 ****1 -0.5446 19 H -5.4756 0.9899 -0.5485 H 1 ****1 0.1711 20 H -3.0928 1.6336 -0.1815 H 1 ****1 0.1604 21 H -0.9522 -2.2409 -0.9861 H 1 ****1 0.0684 22 H 1.4575 -2.2372 -0.6523 H 1 ****1 0.0626 23 H 1.1494 1.3858 1.4688 H 1 ****1 0.0626 24 H -1.2628 1.3844 1.1283 H 1 ****1 0.0684 25 H -2.5008 -3.3567 0.0113 H 1 ****1 0.0684 26 H -4.4803 -4.7643 -0.2853 H 1 ****1 0.0620 27 H -6.6633 -3.8044 -0.6431 H 1 ****1 0.0618 28 H -6.9696 -1.3739 -0.7327 H 1 ****1 0.0640 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 ar 16 12 18 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 5 19 1 22 6 20 1 23 7 21 1 24 8 22 1 25 10 23 1 26 11 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 @MOLECULE DC-LH-0000119 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3996 -0.1337 -0.0320 C.ar 1 ****1 0.2150 2 N1 -2.8528 -0.2993 -0.0593 N.ar 1 ****1 -0.1425 3 C2 -3.8456 0.4519 0.5990 C.ar 1 ****1 0.2382 4 C3 -5.0765 -0.0830 0.1883 C.ar 1 ****1 0.1161 5 N2 -4.7804 -1.1261 -0.6519 N.ar 1 ****1 -0.3027 6 C4 -3.4596 -1.2589 -0.7840 C.ar 1 ****1 0.2521 7 C5 -0.8459 1.1357 0.1185 C.ar 1 ****1 0.0109 8 C6 0.5469 1.2843 0.1432 C.ar 1 ****1 -0.0434 9 C7 1.3753 0.1632 0.0095 C.ar 1 ****1 0.0369 10 C8 0.7999 -1.1027 -0.1737 C.ar 1 ****1 -0.0434 11 C9 -0.5896 -1.2562 -0.1925 C.ar 1 ****1 0.0109 12 C10 2.8582 0.2633 0.0109 C.2 1 ****1 0.2415 13 O1 3.5442 -0.5984 -0.5199 O.2 1 ****1 -0.2704 14 C11 -3.7933 1.4968 1.5240 C.ar 1 ****1 0.0124 15 C12 -5.0256 2.0037 1.9652 C.ar 1 ****1 -0.0554 16 C13 -6.2518 1.4741 1.5216 C.ar 1 ****1 -0.0594 17 C14 -6.3034 0.4035 0.6218 C.ar 1 ****1 -0.0318 18 N3 3.4227 1.3265 0.6548 N.am 1 ****1 -0.3253 19 H -5.4490 -1.6968 -1.0954 H 1 ****1 0.1711 20 H -2.9814 -1.9784 -1.3485 H 1 ****1 0.1604 21 H -1.4579 1.9615 0.2112 H 1 ****1 0.0684 22 H 0.9630 2.2214 0.2602 H 1 ****1 0.0627 23 H 1.4074 -1.9279 -0.2957 H 1 ****1 0.0627 24 H -1.0102 -2.1894 -0.3237 H 1 ****1 0.0684 25 H -2.8962 1.8762 1.8651 H 1 ****1 0.0684 26 H -5.0327 2.7886 2.6352 H 1 ****1 0.0620 27 H -7.1331 1.8846 1.8678 H 1 ****1 0.0618 28 H -7.1974 0.0004 0.3003 H 1 ****1 0.0640 29 H 2.8499 2.0082 1.0750 H 1 ****1 0.1453 30 H 4.4025 1.4116 0.6990 H 1 ****1 0.1453 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 5 19 1 22 6 20 1 23 7 21 1 24 8 22 1 25 10 23 1 26 11 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 @MOLECULE DC-LH-0000120 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5383 -0.1991 -0.1309 C.ar 1 ****1 0.2150 2 N1 -3.0056 -0.2494 -0.1208 N.ar 1 ****1 -0.1425 3 C2 -3.8775 -1.1690 -0.7464 C.ar 1 ****1 0.2382 4 C3 -5.1792 -0.7769 -0.3929 C.ar 1 ****1 0.1161 5 N2 -5.0440 0.3333 0.3999 N.ar 1 ****1 -0.3027 6 C4 -3.7561 0.6468 0.5507 C.ar 1 ****1 0.2521 7 C5 -0.8968 1.0295 0.0208 C.ar 1 ****1 0.0109 8 C6 0.5027 1.0774 0.0093 C.ar 1 ****1 -0.0434 9 C7 1.2579 -0.0936 -0.1488 C.ar 1 ****1 0.0371 10 C8 0.5957 -1.3227 -0.2663 C.ar 1 ****1 -0.0434 11 C9 -0.8046 -1.3749 -0.2565 C.ar 1 ****1 0.0109 12 C10 2.7461 0.0151 -0.1381 C.2 1 ****1 0.2438 13 O1 3.2703 0.9783 0.4099 O.2 1 ****1 -0.2702 14 C11 -3.6721 -2.2557 -1.6008 C.ar 1 ****1 0.0124 15 C12 -4.8200 -2.9385 -2.0361 C.ar 1 ****1 -0.0554 16 C13 -6.1152 -2.5405 -1.6574 C.ar 1 ****1 -0.0594 17 C14 -6.3236 -1.4367 -0.8245 C.ar 1 ****1 -0.0318 18 N3 3.4406 -0.9858 -0.7827 N.am 1 ****1 -0.3144 19 C15 4.8823 -0.9776 -0.8714 C.3 1 ****1 0.0004 20 H -5.7929 0.8299 0.8020 H 1 ****1 0.1711 21 H -3.3931 1.4460 1.0935 H 1 ****1 0.1604 22 H -1.4473 1.8942 0.1401 H 1 ****1 0.0684 23 H 0.9834 1.9841 0.1185 H 1 ****1 0.0627 24 H 1.1416 -2.1934 -0.3604 H 1 ****1 0.0627 25 H -1.2898 -2.2817 -0.3421 H 1 ****1 0.0684 26 H -2.7258 -2.5418 -1.8967 H 1 ****1 0.0684 27 H -4.7097 -3.7583 -2.6533 H 1 ****1 0.0620 28 H -6.9285 -3.0744 -2.0015 H 1 ****1 0.0618 29 H -7.2694 -1.1308 -0.5474 H 1 ****1 0.0640 30 H 2.9401 -1.7270 -1.1941 H 1 ****1 0.1487 31 H 5.2652 -0.1096 -0.3765 H 1 ****1 0.0426 32 H 5.1762 -0.9603 -1.9001 H 1 ****1 0.0426 33 H 5.2734 -1.8567 -0.4034 H 1 ****1 0.0426 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 5 20 1 23 6 21 1 24 7 22 1 25 8 23 1 26 10 24 1 27 11 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 19 33 1 @MOLECULE DC-LH-0000121 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5300 -0.2195 -0.3505 C.ar 1 ****1 0.2150 2 N1 -2.9842 -0.3755 -0.3647 N.ar 1 ****1 -0.1425 3 C2 -3.7890 -1.2224 0.4240 C.ar 1 ****1 0.2382 4 C3 -5.1081 -1.0215 -0.0086 C.ar 1 ****1 0.1161 5 N2 -5.0465 -0.0749 -1.0002 N.ar 1 ****1 -0.3027 6 C4 -3.7847 0.3103 -1.2025 C.ar 1 ****1 0.2521 7 C5 -0.9650 1.0056 -0.7031 C.ar 1 ****1 0.0109 8 C6 0.4280 1.1461 -0.6753 C.ar 1 ****1 -0.0434 9 C7 1.2446 0.0726 -0.2913 C.ar 1 ****1 0.0371 10 C8 0.6580 -1.1597 0.0258 C.ar 1 ****1 -0.0434 11 C9 -0.7303 -1.3051 -0.0065 C.ar 1 ****1 0.0109 12 C10 2.7212 0.2586 -0.2636 C.2 1 ****1 0.2441 13 O1 3.2353 1.1179 -0.9736 O.2 1 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0.6035 1.9328 H 1 ****1 0.0245 36 H 4.7761 0.2851 2.7593 H 1 ****1 0.0245 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 19 20 1 23 5 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 10 25 1 28 11 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 20 36 1 @MOLECULE DC-LH-0000122 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9906 -0.3981 -0.5230 C.ar 1 ****1 0.2150 2 N1 -3.4395 -0.6032 -0.4458 N.ar 1 ****1 -0.1425 3 C2 -4.1748 -1.8033 -0.5522 C.ar 1 ****1 0.2382 4 C3 -5.5253 -1.4478 -0.4107 C.ar 1 ****1 0.1161 5 N2 -5.5472 -0.0892 -0.2228 N.ar 1 ****1 -0.3027 6 C4 -4.3084 0.4065 -0.2442 C.ar 1 ****1 0.2521 7 C5 -1.4915 0.8153 -0.9962 C.ar 1 ****1 0.0109 8 C6 -0.1043 1.0012 -1.0731 C.ar 1 ****1 -0.0434 9 C7 0.7742 -0.0248 -0.6935 C.ar 1 ****1 0.0371 10 C8 0.2548 -1.2249 -0.1958 C.ar 1 ****1 -0.0434 11 C9 -1.1290 -1.4092 -0.1066 C.ar 1 ****1 0.0109 12 C10 2.2417 0.2092 -0.8113 C.2 1 ****1 0.2443 13 O1 2.6811 1.3423 -0.6933 O.2 1 ****1 -0.2702 14 C11 -3.8110 -3.1295 -0.8001 C.ar 1 ****1 0.0124 15 C12 -4.8528 -4.0674 -0.8572 C.ar 1 ****1 -0.0554 16 C13 -6.2000 -3.6944 -0.7041 C.ar 1 ****1 -0.0594 17 C14 -6.5685 -2.3632 -0.4812 C.ar 1 ****1 -0.0318 18 N3 3.0065 -0.9032 -1.0963 N.am 1 ****1 -0.3090 19 C15 4.4573 -0.8400 -1.2379 C.3 1 ****1 0.0178 20 C16 5.1348 -1.0238 0.1176 C.3 1 ****1 -0.0469 21 C17 4.9228 -1.9109 -2.2215 C.3 1 ****1 -0.0469 22 H -6.3631 0.4456 -0.0905 H 1 ****1 0.1711 23 H -4.0571 1.4004 -0.1258 H 1 ****1 0.1604 24 H -2.1359 1.5673 -1.2864 H 1 ****1 0.0684 25 H 0.2737 1.8998 -1.4116 H 1 ****1 0.0627 26 H 0.8944 -1.9763 0.1064 H 1 ****1 0.0627 27 H -1.5102 -2.2925 0.2669 H 1 ****1 0.0684 28 H -2.8256 -3.4051 -0.9344 H 1 ****1 0.0684 29 H -4.6235 -5.0609 -1.0164 H 1 ****1 0.0620 30 H -6.9332 -4.4187 -0.7573 H 1 ****1 0.0618 31 H -7.5548 -2.0785 -0.3756 H 1 ****1 0.0640 32 H 2.5567 -1.7717 -1.2082 H 1 ****1 0.1493 33 H 4.7307 0.1225 -1.6170 H 1 ****1 0.0493 34 H 4.8763 -1.9816 0.5186 H 1 ****1 0.0247 35 H 4.8068 -0.2565 0.7873 H 1 ****1 0.0247 36 H 6.1962 -0.9623 -0.0029 H 1 ****1 0.0247 37 H 4.6534 -2.8776 -1.8502 H 1 ****1 0.0247 38 H 5.9855 -1.8550 -2.3331 H 1 ****1 0.0247 39 H 4.4556 -1.7505 -3.1707 H 1 ****1 0.0247 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 19 20 1 23 19 21 1 24 5 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 10 26 1 29 11 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 @MOLECULE DC-LH-0000123 37 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6455 -0.3519 -0.2816 C.ar 1 ****1 0.2150 2 N1 -3.1038 -0.4760 -0.2710 N.ar 1 ****1 -0.1425 3 C2 -3.9063 -1.4538 0.3528 C.ar 1 ****1 0.2382 4 C3 -5.2329 -1.1420 0.0182 C.ar 1 ****1 0.1161 5 N2 -5.1773 -0.0112 -0.7567 N.ar 1 ****1 -0.3027 6 C4 -3.9133 0.3863 -0.9153 C.ar 1 ****1 0.2521 7 C5 -1.0636 0.9108 -0.3904 C.ar 1 ****1 0.0109 8 C6 0.3329 1.0225 -0.3881 C.ar 1 ****1 -0.0434 9 C7 1.1367 -0.1224 -0.2762 C.ar 1 ****1 0.0371 10 C8 0.5340 -1.3835 -0.2077 C.ar 1 ****1 -0.0434 11 C9 -0.8592 -1.4984 -0.2097 C.ar 1 ****1 0.0109 12 C10 2.6180 0.0390 -0.2705 C.2 1 ****1 0.2443 13 O1 3.1229 0.9824 -0.8617 O.2 1 ****1 -0.2702 14 C11 -3.6169 -2.5331 1.1915 C.ar 1 ****1 0.0124 15 C12 -4.7088 -3.2968 1.6306 C.ar 1 ****1 -0.0554 16 C13 -6.0314 -2.9820 1.2692 C.ar 1 ****1 -0.0594 17 C14 -6.3246 -1.8840 0.4526 C.ar 1 ****1 -0.0318 18 N3 3.3146 -0.9110 0.4497 N.am 1 ****1 -0.3085 19 C15 4.7376 -0.8986 0.5776 C.3 1 ****1 0.0235 20 C16 5.4169 -1.9700 1.3897 C.3 1 ****1 -0.0328 21 C17 5.3920 -0.5545 1.8861 C.3 1 ****1 -0.0328 22 H -5.9607 0.4436 -1.1421 H 1 ****1 0.1711 23 H -3.6066 1.2176 -1.4444 H 1 ****1 0.1604 24 H -1.6546 1.7529 -0.4716 H 1 ****1 0.0684 25 H 0.7731 1.9523 -0.4691 H 1 ****1 0.0627 26 H 1.1199 -2.2314 -0.1554 H 1 ****1 0.0627 27 H -1.3026 -2.4289 -0.1583 H 1 ****1 0.0684 28 H -2.6498 -2.7571 1.4734 H 1 ****1 0.0684 29 H -4.5366 -4.1140 2.2369 H 1 ****1 0.0620 30 H -6.8030 -3.5742 1.6141 H 1 ****1 0.0618 31 H -7.2922 -1.6402 0.1892 H 1 ****1 0.0640 32 H 2.8084 -1.6286 0.8948 H 1 ****1 0.1493 33 H 4.8206 -0.5268 -0.4223 H 1 ****1 0.0498 34 H 6.3344 -2.4006 1.0466 H 1 ****1 0.0284 35 H 5.1220 -2.9175 1.7899 H 1 ****1 0.0284 36 H 6.2922 0.0237 1.8978 H 1 ****1 0.0284 37 H 5.0719 -0.0758 2.7880 H 1 ****1 0.0284 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 19 20 1 23 20 21 1 24 21 19 1 25 5 22 1 26 6 23 1 27 7 24 1 28 8 25 1 29 10 26 1 30 11 27 1 31 14 28 1 32 15 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 21 37 1 @MOLECULE DC-LH-0000124 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5620 -0.3932 -0.5046 C.ar 1 ****1 0.2150 2 N1 -3.0204 -0.5504 -0.5038 N.ar 1 ****1 -0.1425 3 C2 -3.7917 -1.7205 -0.3388 C.ar 1 ****1 0.2382 4 C3 -5.1354 -1.3154 -0.3983 C.ar 1 ****1 0.1161 5 N2 -5.1190 0.0406 -0.6030 N.ar 1 ****1 -0.3027 6 C4 -3.8638 0.4862 -0.6743 C.ar 1 ****1 0.2521 7 C5 -0.9912 0.6307 -1.2635 C.ar 1 ****1 0.0109 8 C6 0.4033 0.7846 -1.2874 C.ar 1 ****1 -0.0434 9 C7 1.2245 -0.0772 -0.5480 C.ar 1 ****1 0.0371 10 C8 0.6301 -1.0955 0.2134 C.ar 1 ****1 -0.0434 11 C9 -0.7634 -1.2476 0.2470 C.ar 1 ****1 0.0109 12 C10 2.7162 0.0110 -0.5704 C.2 1 ****1 0.2441 13 O1 3.3837 -0.9932 -0.3676 O.2 1 ****1 -0.2702 14 C11 -3.4620 -3.0697 -0.1926 C.ar 1 ****1 0.0124 15 C12 -4.5340 -3.9671 -0.0643 C.ar 1 ****1 -0.0554 16 C13 -5.8742 -3.5409 -0.1071 C.ar 1 ****1 -0.0594 17 C14 -6.2063 -2.1935 -0.2838 C.ar 1 ****1 -0.0318 18 N3 3.2512 1.2615 -0.7948 N.am 1 ****1 -0.3111 19 C15 4.6870 1.4773 -0.8122 C.3 1 ****1 0.0147 20 C16 4.9573 2.9318 -1.0499 C.3 1 ****1 -0.0254 21 C17 4.4546 3.6187 -2.2987 C.3 1 ****1 -0.0485 22 C18 5.9259 3.3802 -2.1171 C.3 1 ****1 -0.0485 23 H -5.9210 0.6057 -0.6858 H 1 ****1 0.1711 24 H -3.5840 1.4666 -0.8342 H 1 ****1 0.1604 25 H -1.5925 1.2716 -1.8046 H 1 ****1 0.0684 26 H 0.8267 1.5369 -1.8529 H 1 ****1 0.0627 27 H 1.2262 -1.7404 0.7554 H 1 ****1 0.0627 28 H -1.1925 -1.9874 0.8246 H 1 ****1 0.0684 29 H -2.4812 -3.3904 -0.1796 H 1 ****1 0.0684 30 H -4.3326 -4.9709 0.0654 H 1 ****1 0.0620 31 H -6.6288 -4.2376 -0.0059 H 1 ****1 0.0618 32 H -7.1859 -1.8716 -0.3265 H 1 ****1 0.0640 33 H 2.6473 2.0241 -0.9463 H 1 ****1 0.1490 34 H 5.1277 0.8974 -1.5961 H 1 ****1 0.0465 35 H 5.1095 1.1788 0.1244 H 1 ****1 0.0465 36 H 4.8587 3.0995 0.0022 H 1 ****1 0.0316 37 H 4.0630 4.6128 -2.2413 H 1 ****1 0.0269 38 H 3.7380 3.3797 -3.0565 H 1 ****1 0.0269 39 H 6.5819 4.2048 -1.9309 H 1 ****1 0.0269 40 H 6.6900 2.9011 -2.6929 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 20 19 1 23 20 21 1 24 21 22 1 25 22 20 1 26 5 23 1 27 6 24 1 28 7 25 1 29 8 26 1 30 10 27 1 31 11 28 1 32 14 29 1 33 15 30 1 34 16 31 1 35 17 32 1 36 18 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 @MOLECULE DC-LH-0000125 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9183 -0.0156 -0.4600 C.ar 1 ****1 0.2150 2 N1 -3.3771 -0.1443 -0.3792 N.ar 1 ****1 -0.1425 3 C2 -4.3732 0.3106 -1.2706 C.ar 1 ****1 0.2382 4 C3 -5.6042 -0.0483 -0.6958 C.ar 1 ****1 0.1161 5 N2 -5.3080 -0.6911 0.4781 N.ar 1 ****1 -0.3027 6 C4 -3.9879 -0.7559 0.6546 C.ar 1 ****1 0.2521 7 C5 -1.3461 1.0817 -1.0974 C.ar 1 ****1 0.0109 8 C6 0.0494 1.2038 -1.1469 C.ar 1 ****1 -0.0434 9 C7 0.8667 0.2377 -0.5446 C.ar 1 ****1 0.0371 10 C8 0.2759 -0.8653 0.0857 C.ar 1 ****1 -0.0434 11 C9 -1.1178 -0.9900 0.1388 C.ar 1 ****1 0.0109 12 C10 2.3545 0.3237 -0.5866 C.2 1 ****1 0.2443 13 O1 3.0189 -0.7018 -0.5447 O.2 1 ****1 -0.2702 14 C11 -4.3304 0.9468 -2.5139 C.ar 1 ****1 0.0124 15 C12 -5.5676 1.2341 -3.1149 C.ar 1 ****1 -0.0554 16 C13 -6.7907 0.8815 -2.5152 C.ar 1 ****1 -0.0594 17 C14 -6.8341 0.2211 -1.2835 C.ar 1 ****1 -0.0318 18 N3 2.8854 1.5944 -0.6495 N.am 1 ****1 -0.3085 19 C15 4.3201 1.8221 -0.6669 C.3 1 ****1 0.0234 20 C16 4.9286 1.8967 0.7430 C.3 1 ****1 -0.0345 21 C17 5.6014 3.2643 0.8374 C.3 1 ****1 -0.0513 22 C18 5.8965 3.6402 -0.6045 C.3 1 ****1 -0.0513 23 C19 4.6567 3.1577 -1.3359 C.3 1 ****1 -0.0345 24 H -5.9764 -1.0540 1.1032 H 1 ****1 0.1711 25 H -3.5111 -1.2023 1.4537 H 1 ****1 0.1604 26 H -1.9458 1.8010 -1.5310 H 1 ****1 0.0684 27 H 0.4774 2.0095 -1.6294 H 1 ****1 0.0627 28 H 0.8720 -1.5909 0.5137 H 1 ****1 0.0627 29 H -1.5499 -1.7960 0.6169 H 1 ****1 0.0684 30 H -3.4365 1.1928 -2.9673 H 1 ****1 0.0684 31 H -5.5797 1.7195 -4.0255 H 1 ****1 0.0620 32 H -7.6743 1.1152 -2.9945 H 1 ****1 0.0618 33 H -7.7249 -0.0496 -0.8383 H 1 ****1 0.0640 34 H 2.2766 2.3674 -0.6835 H 1 ****1 0.1493 35 H 4.7254 0.9896 -1.2031 H 1 ****1 0.0498 36 H 5.6491 1.1174 0.8789 H 1 ****1 0.0283 37 H 4.1823 1.7732 1.4997 H 1 ****1 0.0283 38 H 6.5060 3.2028 1.4055 H 1 ****1 0.0266 39 H 4.9865 3.9882 1.3301 H 1 ****1 0.0266 40 H 6.7735 3.1418 -0.9614 H 1 ****1 0.0266 41 H 6.0901 4.6838 -0.7400 H 1 ****1 0.0266 42 H 4.8604 3.0196 -2.3772 H 1 ****1 0.0283 43 H 3.8499 3.8583 -1.2800 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 19 1 27 5 24 1 28 6 25 1 29 7 26 1 30 8 27 1 31 10 28 1 32 11 29 1 33 14 30 1 34 15 31 1 35 16 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 @MOLECULE DC-LH-0000126 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7963 -0.5850 -0.7519 C.ar 1 ****1 0.2150 2 N1 -3.2485 -0.7152 -0.9003 N.ar 1 ****1 -0.1425 3 C2 -4.1955 -1.2271 0.0118 C.ar 1 ****1 0.2382 4 C3 -5.4425 -1.1357 -0.6272 C.ar 1 ****1 0.1161 5 N2 -5.2023 -0.5886 -1.8618 N.ar 1 ****1 -0.3027 6 C4 -3.9016 -0.3345 -2.0155 C.ar 1 ****1 0.2521 7 C5 -1.1319 0.4436 -1.4198 C.ar 1 ****1 0.0109 8 C6 0.2553 0.5708 -1.2747 C.ar 1 ****1 -0.0434 9 C7 0.9739 -0.3368 -0.4843 C.ar 1 ****1 0.0371 10 C8 0.2913 -1.3611 0.1829 C.ar 1 ****1 -0.0434 11 C9 -1.0951 -1.4916 0.0394 C.ar 1 ****1 0.0109 12 C10 2.4452 -0.1533 -0.3457 C.2 1 ****1 0.2443 13 O1 2.9182 0.9703 -0.4193 O.2 1 ****1 -0.2702 14 C11 -4.1002 -1.7099 1.3192 C.ar 1 ****1 0.0124 15 C12 -5.2957 -2.1278 1.9235 C.ar 1 ****1 -0.0554 16 C13 -6.5348 -2.0406 1.2637 C.ar 1 ****1 -0.0594 17 C14 -6.6360 -1.5323 -0.0359 C.ar 1 ****1 -0.0318 18 N3 3.1827 -1.3039 -0.1603 N.am 1 ****1 -0.3085 19 C15 4.6390 -1.2771 -0.0348 C.3 1 ****1 0.0234 20 C16 5.3238 -1.4027 -1.4031 C.3 1 ****1 -0.0345 21 C17 5.2219 -2.8105 -1.9910 C.3 1 ****1 -0.0514 22 C18 5.7184 -3.8703 -1.0122 C.3 1 ****1 -0.0529 23 C19 4.9999 -3.7775 0.3294 C.3 1 ****1 -0.0514 24 C20 5.1073 -2.3754 0.9283 C.3 1 ****1 -0.0345 25 H -5.8931 -0.4086 -2.5398 H 1 ****1 0.1711 26 H -3.4667 0.0852 -2.8521 H 1 ****1 0.1604 27 H -1.6568 1.1038 -2.0145 H 1 ****1 0.0684 28 H 0.7521 1.3384 -1.7532 H 1 ****1 0.0627 29 H 0.8114 -2.0213 0.7818 H 1 ****1 0.0627 30 H -1.5956 -2.2566 0.5180 H 1 ****1 0.0684 31 H -3.1966 -1.7568 1.8154 H 1 ****1 0.0684 32 H -5.2648 -2.5109 2.8812 H 1 ****1 0.0620 33 H -7.3882 -2.3585 1.7490 H 1 ****1 0.0618 34 H -7.5413 -1.4565 -0.5253 H 1 ****1 0.0640 35 H 2.7148 -2.1687 -0.1110 H 1 ****1 0.1493 36 H 4.9235 -0.3288 0.3709 H 1 ****1 0.0498 37 H 6.3583 -1.1530 -1.2916 H 1 ****1 0.0283 38 H 4.8242 -0.7366 -2.0751 H 1 ****1 0.0283 39 H 5.8131 -2.8575 -2.8817 H 1 ****1 0.0266 40 H 4.1920 -3.0091 -2.2022 H 1 ****1 0.0266 41 H 6.7676 -3.7325 -0.8543 H 1 ****1 0.0265 42 H 5.5179 -4.8336 -1.4327 H 1 ****1 0.0265 43 H 5.4384 -4.4795 1.0075 H 1 ****1 0.0266 44 H 3.9645 -3.9957 0.1707 H 1 ****1 0.0266 45 H 6.1295 -2.1912 1.1851 H 1 ****1 0.0283 46 H 4.4690 -2.3432 1.7865 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 5 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 10 29 1 33 11 30 1 34 14 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 @MOLECULE DC-LH-0000127 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7701 -0.8901 -0.7846 C.ar 1 ****1 0.2150 2 N1 -3.2140 -1.1418 -0.7394 N.ar 1 ****1 -0.1425 3 C2 -3.9008 -2.3452 -0.4783 C.ar 1 ****1 0.2382 4 C3 -5.2696 -2.0381 -0.5432 C.ar 1 ****1 0.1161 5 N2 -5.3491 -0.6972 -0.8211 N.ar 1 ****1 -0.3027 6 C4 -4.1282 -0.1724 -0.9437 C.ar 1 ****1 0.2521 7 C5 -1.2819 0.1221 -1.6094 C.ar 1 ****1 0.0109 8 C6 0.0925 0.3929 -1.6213 C.ar 1 ****1 -0.0434 9 C7 0.9712 -0.3323 -0.8027 C.ar 1 ****1 0.0371 10 C8 0.4694 -1.3625 -0.0008 C.ar 1 ****1 -0.0434 11 C9 -0.9052 -1.6366 0.0134 C.ar 1 ****1 0.0109 12 C10 2.4229 0.0051 -0.8507 C.2 1 ****1 0.2443 13 O1 2.8984 0.4448 -1.8841 O.2 1 ****1 -0.2702 14 C11 -3.4755 -3.6540 -0.2418 C.ar 1 ****1 0.0124 15 C12 -4.4777 -4.6139 -0.0404 C.ar 1 ****1 -0.0554 16 C13 -5.8444 -4.2882 -0.1020 C.ar 1 ****1 -0.0594 17 C14 -6.2737 -2.9818 -0.3619 C.ar 1 ****1 -0.0318 18 N3 3.1371 -0.1754 0.3190 N.am 1 ****1 -0.3083 19 C15 4.5637 0.1554 0.4024 C.3 1 ****1 0.0276 20 C16 5.2506 -0.6707 1.4931 C.3 1 ****1 -0.0109 21 C17 4.9771 -0.1141 2.8830 C.3 1 ****1 0.0493 22 O2 5.3350 1.2616 2.9559 O.3 1 ****1 -0.3796 23 C18 4.5731 2.0701 2.0629 C.3 1 ****1 0.0493 24 C19 4.8061 1.6542 0.6176 C.3 1 ****1 -0.0109 25 H -6.1891 -0.1927 -0.9167 H 1 ****1 0.1711 26 H -3.9182 0.8146 -1.1596 H 1 ****1 0.1604 27 H -1.9260 0.6661 -2.2046 H 1 ****1 0.0684 28 H 0.4622 1.1329 -2.2383 H 1 ****1 0.0627 29 H 1.1122 -1.9219 0.5814 H 1 ****1 0.0627 30 H -1.2760 -2.3897 0.6136 H 1 ****1 0.0684 31 H -2.4742 -3.9023 -0.2165 H 1 ****1 0.0684 32 H -4.2041 -5.5888 0.1591 H 1 ****1 0.0620 33 H -6.5467 -5.0293 0.0478 H 1 ****1 0.0618 34 H -7.2742 -2.7344 -0.4157 H 1 ****1 0.0640 35 H 2.6784 -0.5335 1.1131 H 1 ****1 0.1493 36 H 4.9981 -0.0968 -0.5425 H 1 ****1 0.0500 37 H 6.3064 -0.6636 1.3192 H 1 ****1 0.0305 38 H 4.8596 -1.6658 1.4513 H 1 ****1 0.0305 39 H 5.5499 -0.6641 3.6002 H 1 ****1 0.0560 40 H 3.9316 -0.2080 3.0905 H 1 ****1 0.0560 41 H 4.8625 3.0932 2.1836 H 1 ****1 0.0560 42 H 3.5352 1.9449 2.2907 H 1 ****1 0.0560 43 H 5.8172 1.8819 0.3518 H 1 ****1 0.0305 44 H 4.1131 2.1914 0.0044 H 1 ****1 0.0305 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 5 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 10 29 1 33 11 30 1 34 14 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 @MOLECULE DC-LH-0000128 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4281 -0.6019 -0.5751 C.ar 1 ****1 0.2150 2 N1 -2.8787 -0.7605 -0.7063 N.ar 1 ****1 -0.1425 3 C2 -3.7653 -1.5309 0.0772 C.ar 1 ****1 0.2382 4 C3 -5.0397 -1.3483 -0.4826 C.ar 1 ****1 0.1161 5 N2 -4.8747 -0.4953 -1.5437 N.ar 1 ****1 -0.3027 6 C4 -3.5935 -0.1449 -1.6678 C.ar 1 ****1 0.2521 7 C5 -0.8218 0.5734 -1.0205 C.ar 1 ****1 0.0109 8 C6 0.5620 0.7305 -0.8709 C.ar 1 ****1 -0.0434 9 C7 1.3301 -0.2804 -0.2773 C.ar 1 ****1 0.0371 10 C8 0.7110 -1.4695 0.1259 C.ar 1 ****1 -0.0434 11 C9 -0.6687 -1.6312 -0.0267 C.ar 1 ****1 0.0109 12 C10 2.7997 -0.0842 -0.1364 C.2 1 ****1 0.2443 13 O1 3.3917 0.6369 -0.9232 O.2 1 ****1 -0.2702 14 C11 -3.5969 -2.3209 1.2176 C.ar 1 ****1 0.0124 15 C12 -4.7465 -2.9424 1.7279 C.ar 1 ****1 -0.0554 16 C13 -6.0129 -2.7602 1.1446 C.ar 1 ****1 -0.0594 17 C14 -6.1888 -1.9460 0.0205 C.ar 1 ****1 -0.0318 18 N3 3.3912 -0.7456 0.9194 N.am 1 ****1 -0.3081 19 C15 4.8223 -0.6471 1.2012 C.3 1 ****1 0.0330 20 C16 5.3085 -1.8976 1.9408 C.3 1 ****1 0.0060 21 C17 4.8738 -1.9084 3.4057 C.3 1 ****1 -0.0320 22 N4 5.2628 -0.6897 4.1101 N.4 1 ****1 0.2271 23 C18 4.7330 0.5078 3.4572 C.3 1 ****1 -0.0320 24 C19 5.1726 0.6135 1.9989 C.3 1 ****1 0.0060 25 H -5.6006 -0.1847 -2.1318 H 1 ****1 0.1711 26 H -3.2123 0.4934 -2.3836 H 1 ****1 0.1604 27 H -1.3872 1.3191 -1.4557 H 1 ****1 0.0684 28 H 1.0187 1.5956 -1.1997 H 1 ****1 0.0627 29 H 1.2754 -2.2294 0.5372 H 1 ****1 0.0627 30 H -1.1228 -2.5105 0.2662 H 1 ****1 0.0684 31 H -2.6733 -2.4412 1.6620 H 1 ****1 0.0684 32 H -4.6601 -3.5516 2.5564 H 1 ****1 0.0620 33 H -6.8307 -3.2376 1.5547 H 1 ****1 0.0618 34 H -7.1156 -1.7983 -0.4088 H 1 ****1 0.0640 35 H 2.8296 -1.3039 1.5043 H 1 ****1 0.1493 36 H 5.3254 -0.5763 0.2596 H 1 ****1 0.0502 37 H 6.3772 -1.9292 1.8984 H 1 ****1 0.0335 38 H 4.8741 -2.7509 1.4633 H 1 ****1 0.0335 39 H 5.3271 -2.7464 3.8926 H 1 ****1 0.0814 40 H 3.8060 -1.9722 3.4289 H 1 ****1 0.0814 41 H 6.2809 -0.6312 4.1312 H 1 ****1 0.2013 42 H 4.8784 -0.7326 5.0540 H 1 ****1 0.2013 43 H 5.0814 1.3707 3.9854 H 1 ****1 0.0814 44 H 3.6649 0.4451 3.4741 H 1 ****1 0.0814 45 H 6.2322 0.7591 1.9672 H 1 ****1 0.0335 46 H 4.6552 1.4390 1.5566 H 1 ****1 0.0335 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 5 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 10 29 1 33 11 30 1 34 14 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 @MOLECULE DC-LH-0000129 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5452 -0.6205 -0.3628 C.ar 1 ****1 0.2150 2 N1 -2.9780 -0.8944 -0.4603 N.ar 1 ****1 -0.1425 3 C2 -3.7837 -1.7156 0.3503 C.ar 1 ****1 0.2382 4 C3 -5.0581 -1.7141 -0.2372 C.ar 1 ****1 0.1161 5 N2 -4.9788 -0.8791 -1.3229 N.ar 1 ****1 -0.3027 6 C4 -3.7475 -0.3781 -1.4377 C.ar 1 ****1 0.2521 7 C5 -1.0612 0.6118 -0.7962 C.ar 1 ****1 0.0109 8 C6 0.3152 0.8594 -0.7521 C.ar 1 ****1 -0.0434 9 C7 1.2025 -0.1181 -0.2773 C.ar 1 ****1 0.0371 10 C8 0.6971 -1.3581 0.1387 C.ar 1 ****1 -0.0434 11 C9 -0.6809 -1.6105 0.0977 C.ar 1 ****1 0.0109 12 C10 2.6637 0.1899 -0.2882 C.2 1 ****1 0.2443 13 O1 3.0950 1.0494 -1.0527 O.2 1 ****1 -0.2702 14 C11 -3.5405 -2.4170 1.5328 C.ar 1 ****1 0.0124 15 C12 -4.6172 -3.1509 2.0554 C.ar 1 ****1 -0.0554 16 C13 -5.8813 -3.1655 1.4356 C.ar 1 ****1 -0.0594 17 C14 -6.1330 -2.4336 0.2695 C.ar 1 ****1 -0.0318 18 N3 3.4455 -0.5196 0.5921 N.am 1 ****1 -0.3081 19 C15 4.8920 -0.3082 0.7120 C.3 1 ****1 0.0330 20 C16 5.5619 -1.5654 1.2727 C.3 1 ****1 0.0061 21 C17 5.2723 -1.7505 2.7652 C.3 1 ****1 -0.0304 22 N4 5.5686 -0.5779 3.5923 N.4 1 ****1 0.2332 23 C18 4.9593 0.6473 3.0600 C.3 1 ****1 -0.0304 24 C19 5.2457 0.9039 1.5795 C.3 1 ****1 0.0061 25 C20 7.0030 -0.4250 3.8340 C.3 1 ****1 -0.0431 26 H -5.7257 -0.6777 -1.9319 H 1 ****1 0.1711 27 H -3.4363 0.2938 -2.1565 H 1 ****1 0.1604 28 H -1.7105 1.3338 -1.1457 H 1 ****1 0.0684 29 H 0.6812 1.7698 -1.0719 H 1 ****1 0.0627 30 H 1.3431 -2.0885 0.4769 H 1 ****1 0.0627 31 H -1.0520 -2.5227 0.4062 H 1 ****1 0.0684 32 H -2.6193 -2.3970 1.9975 H 1 ****1 0.0684 33 H -4.4778 -3.6964 2.9203 H 1 ****1 0.0620 34 H -6.6398 -3.7288 1.8508 H 1 ****1 0.0618 35 H -7.0593 -2.4288 -0.1855 H 1 ****1 0.0640 36 H 3.0175 -1.1964 1.1648 H 1 ****1 0.1493 37 H 5.2595 -0.1068 -0.2725 H 1 ****1 0.0502 38 H 6.6197 -1.4849 1.1331 H 1 ****1 0.0335 39 H 5.1669 -2.4120 0.7510 H 1 ****1 0.0335 40 H 5.8632 -2.5684 3.1212 H 1 ****1 0.0815 41 H 4.2202 -1.9253 2.8513 H 1 ****1 0.0815 42 H 5.1351 -0.7434 4.5007 H 1 ****1 0.2030 43 H 5.3325 1.4780 3.6218 H 1 ****1 0.0815 44 H 3.9001 0.5254 3.1494 H 1 ****1 0.0815 45 H 6.2865 1.1223 1.4611 H 1 ****1 0.0335 46 H 4.6407 1.7273 1.2621 H 1 ****1 0.0335 47 H 7.5043 -0.2484 2.9053 H 1 ****1 0.0777 48 H 7.3864 -1.3178 4.2821 H 1 ****1 0.0777 49 H 7.1677 0.4031 4.4913 H 1 ****1 0.0777 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 22 25 1 27 23 24 1 28 24 19 1 29 5 26 1 30 6 27 1 31 7 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @MOLECULE DC-LH-0000130 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3942 -0.1738 0.1065 C.ar 1 ****1 0.2150 2 N1 -2.8455 -0.3818 0.0183 N.ar 1 ****1 -0.1425 3 C2 -3.5754 -1.5585 -0.2714 C.ar 1 ****1 0.2382 4 C3 -4.9306 -1.1852 -0.2723 C.ar 1 ****1 0.1161 5 N2 -4.9631 0.1503 0.0322 N.ar 1 ****1 -0.3027 6 C4 -3.7274 0.6208 0.2015 C.ar 1 ****1 0.2521 7 C5 -0.8700 1.0895 -0.1779 C.ar 1 ****1 0.0109 8 C6 0.5162 1.2909 -0.1273 C.ar 1 ****1 -0.0434 9 C7 1.3732 0.2378 0.2228 C.ar 1 ****1 0.0371 10 C8 0.8320 -1.0195 0.5108 C.ar 1 ****1 -0.0434 11 C9 -0.5534 -1.2229 0.4650 C.ar 1 ****1 0.0109 12 C10 2.8449 0.4694 0.2096 C.2 1 ****1 0.2445 13 O1 3.3189 1.3089 -0.5396 O.2 1 ****1 -0.2702 14 C11 -3.2064 -2.8713 -0.5794 C.ar 1 ****1 0.0124 15 C12 -4.2493 -3.7719 -0.8532 C.ar 1 ****1 -0.0554 16 C13 -5.5990 -3.3775 -0.8473 C.ar 1 ****1 -0.0594 17 C14 -5.9705 -2.0619 -0.5564 C.ar 1 ****1 -0.0318 18 N3 3.5921 -0.3038 1.0733 N.am 1 ****1 -0.3008 19 C15 5.0391 -0.1465 1.1473 C.3 1 ****1 0.1093 20 O2 6.6655 1.4379 1.8049 O.3 1 ****1 -0.4668 21 C16 5.4748 0.8883 2.1810 C.2 1 ****1 0.3242 22 O3 4.8773 1.1243 3.2218 O.2 1 ****1 -0.2491 23 C17 7.2100 2.3785 2.7314 C.3 1 ****1 0.0817 24 H -5.7842 0.6872 0.1145 H 1 ****1 0.1711 25 H -3.4848 1.5963 0.4353 H 1 ****1 0.1604 26 H -1.4994 1.8695 -0.4239 H 1 ****1 0.0684 27 H 0.9082 2.2195 -0.3489 H 1 ****1 0.0627 28 H 1.4572 -1.8023 0.7585 H 1 ****1 0.0627 29 H -0.9489 -2.1476 0.6963 H 1 ****1 0.0684 30 H -2.2171 -3.1642 -0.6044 H 1 ****1 0.0684 31 H -4.0173 -4.7548 -1.0657 H 1 ****1 0.0620 32 H -6.3301 -4.0736 -1.0621 H 1 ****1 0.0618 33 H -6.9573 -1.7600 -0.5528 H 1 ****1 0.0640 34 H 3.1439 -0.9682 1.6451 H 1 ****1 0.1496 35 H 5.3984 0.1590 0.1868 H 1 ****1 0.0577 36 H 5.4485 -1.0889 1.4459 H 1 ****1 0.0577 37 H 8.1382 2.7542 2.3542 H 1 ****1 0.0661 38 H 7.3761 1.8971 3.6724 H 1 ****1 0.0661 39 H 6.5237 3.1890 2.8616 H 1 ****1 0.0661 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 20 21 1 23 20 23 1 24 21 19 1 25 21 22 2 26 5 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 10 28 1 31 11 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE DC-LH-0000131 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1653 1.2383 0.4173 C.ar 1 ****1 0.2150 2 N1 -2.3833 1.7003 1.0845 N.ar 1 ****1 -0.1425 3 C2 -3.3185 2.6676 0.6681 C.ar 1 ****1 0.2382 4 C3 -4.2722 2.7555 1.6950 C.ar 1 ****1 0.1161 5 N2 -3.8834 1.8615 2.6597 N.ar 1 ****1 -0.3027 6 C4 -2.7646 1.2369 2.2909 C.ar 1 ****1 0.2521 7 C5 -0.4439 2.1004 -0.4027 C.ar 1 ****1 0.0109 8 C6 0.7640 1.6647 -0.9628 C.ar 1 ****1 -0.0434 9 C7 1.2613 0.3856 -0.6664 C.ar 1 ****1 0.0371 10 C8 0.4980 -0.4844 0.1179 C.ar 1 ****1 -0.0434 11 C9 -0.7137 -0.0578 0.6690 C.ar 1 ****1 0.0109 12 C10 2.6163 0.0042 -1.1586 C.2 1 ****1 0.2447 13 O1 3.0426 0.4923 -2.1889 O.2 1 ****1 -0.2702 14 C11 -3.4506 3.4294 -0.4946 C.ar 1 ****1 0.0124 15 C12 -4.5490 4.3006 -0.5510 C.ar 1 ****1 -0.0554 16 C13 -5.4887 4.3851 0.4928 C.ar 1 ****1 -0.0594 17 C14 -5.3724 3.6020 1.6462 C.ar 1 ****1 -0.0318 18 N3 3.3344 -0.8592 -0.3521 N.am 1 ****1 -0.2983 19 C15 4.7020 -1.2873 -0.6926 C.3 1 ****1 0.1208 20 O2 5.6429 -3.2971 -1.4592 O.3 1 ****1 -0.4666 21 C16 4.7790 -2.8114 -0.5203 C.2 1 ****1 0.3274 22 O3 4.1316 -3.4676 0.2784 O.2 1 ****1 -0.2488 23 C17 5.5450 -4.6873 -1.7445 C.3 1 ****1 0.0817 24 C18 5.7381 -0.5621 0.1753 C.3 1 ****1 -0.0217 25 C19 7.2189 -0.9171 -0.1082 C.3 1 ****1 -0.0445 26 C20 7.6627 -0.6671 -1.5524 C.3 1 ****1 -0.0626 27 C21 8.1424 -0.1269 0.8227 C.3 1 ****1 -0.0626 28 H -4.3627 1.7033 3.5050 H 1 ****1 0.1711 29 H -2.2711 0.5159 2.8400 H 1 ****1 0.1604 30 H -0.7952 3.0512 -0.5964 H 1 ****1 0.0684 31 H 1.2905 2.2867 -1.5960 H 1 ****1 0.0627 32 H 0.8307 -1.4459 0.2908 H 1 ****1 0.0627 33 H -1.2704 -0.6968 1.2579 H 1 ****1 0.0684 34 H -2.7757 3.3555 -1.2718 H 1 ****1 0.0684 35 H -4.6714 4.8979 -1.3837 H 1 ****1 0.0620 36 H -6.2819 5.0396 0.4055 H 1 ****1 0.0618 37 H -6.0612 3.6503 2.4132 H 1 ****1 0.0640 38 H 2.9194 -1.1978 0.4740 H 1 ****1 0.1498 39 H 4.9283 -1.0320 -1.7068 H 1 ****1 0.0614 40 H 6.2664 -4.9501 -2.4897 H 1 ****1 0.0661 41 H 4.5624 -4.9090 -2.1053 H 1 ****1 0.0661 42 H 5.7326 -5.2484 -0.8529 H 1 ****1 0.0661 43 H 5.5334 -0.7991 1.1985 H 1 ****1 0.0291 44 H 5.6377 0.4773 -0.0580 H 1 ****1 0.0291 45 H 7.2920 -1.9700 0.0679 H 1 ****1 0.0296 46 H 7.6034 0.3794 -1.7676 H 1 ****1 0.0232 47 H 7.0232 -1.2054 -2.2203 H 1 ****1 0.0232 48 H 8.6716 -1.0004 -1.6782 H 1 ****1 0.0232 49 H 8.0437 0.9190 0.6193 H 1 ****1 0.0232 50 H 9.1561 -0.4279 0.6592 H 1 ****1 0.0232 51 H 7.8729 -0.3194 1.8401 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 14 ar 6 4 5 ar 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 2 16 12 18 am 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 4 ar 21 18 19 1 22 19 24 1 23 20 21 1 24 20 23 1 25 21 19 1 26 21 22 2 27 24 25 1 28 25 26 1 29 25 27 1 30 5 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 10 32 1 35 11 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 27 51 1 @MOLECULE DC-LH-0000132 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6021 -0.3171 0.3454 C.ar 1 ****1 0.1962 2 N1 -2.9959 -0.2730 0.4162 N.pl3 1 ****1 -0.2001 3 C2 -3.8137 -1.4570 0.0727 C.3 1 ****1 0.1519 4 C3 -5.2154 -0.8782 -0.1825 C.3 1 ****1 0.0261 5 C4 -4.8710 0.4326 -0.8834 C.3 1 ****1 0.0147 6 C5 -3.6421 0.9430 -0.1233 C.3 1 ****1 0.1397 7 C6 -0.8262 0.7910 0.7261 C.ar 1 ****1 0.0093 8 C7 0.5744 0.7750 0.6418 C.ar 1 ****1 -0.0435 9 C8 1.2397 -0.3589 0.1755 C.ar 1 ****1 0.0371 10 C9 0.4962 -1.4844 -0.1709 C.ar 1 ****1 -0.0435 11 C10 -0.9011 -1.4572 -0.0762 C.ar 1 ****1 0.0093 12 C11 2.7283 -0.4248 0.0646 C.2 1 ****1 0.2441 13 C12 -3.7872 -2.5540 1.1395 C.3 1 ****1 0.0090 14 C13 -4.5956 -2.2202 2.3850 C.3 1 ****1 -0.0470 15 C14 -6.0252 -1.8514 2.0185 C.3 1 ****1 -0.0524 16 C15 -6.0486 -0.6481 1.0855 C.3 1 ****1 -0.0440 17 N2 3.3619 0.7776 -0.1840 N.am 1 ****1 -0.3092 18 C16 4.7968 0.8755 -0.3668 C.3 1 ****1 0.0353 19 O1 3.3142 -1.4873 0.1642 O.2 1 ****1 -0.2702 20 C17 5.2427 0.7081 -1.8233 C.3 1 ****1 0.0628 21 O2 4.6903 1.7494 -2.6401 O.3 1 ****1 -0.3814 22 C18 5.0913 1.6057 -4.0005 C.3 1 ****1 0.0365 23 H -3.4310 -1.9727 -0.7832 H 1 ****1 0.1059 24 H -5.8398 -1.5428 -0.7423 H 1 ****1 0.0367 25 H -5.6807 1.1282 -0.8097 H 1 ****1 0.0331 26 H -4.6867 0.3058 -1.9298 H 1 ****1 0.0331 27 H -3.9356 1.5972 0.6709 H 1 ****1 0.1019 28 H -2.9832 1.5035 -0.7531 H 1 ****1 0.1019 29 H -1.2989 1.6387 1.0767 H 1 ****1 0.0683 30 H 1.1152 1.6066 0.9264 H 1 ****1 0.0627 31 H 0.9747 -2.3385 -0.4975 H 1 ****1 0.0627 32 H -1.4337 -2.3055 -0.3251 H 1 ****1 0.0683 33 H -2.7705 -2.7166 1.4309 H 1 ****1 0.0329 34 H -4.2325 -3.4236 0.7031 H 1 ****1 0.0329 35 H -4.1385 -1.3944 2.8890 H 1 ****1 0.0267 36 H -4.6157 -3.0801 3.0215 H 1 ****1 0.0267 37 H -6.5665 -1.6147 2.9106 H 1 ****1 0.0265 38 H -6.4776 -2.6826 1.5191 H 1 ****1 0.0265 39 H -5.6550 0.1993 1.6069 H 1 ****1 0.0270 40 H -7.0629 -0.4858 0.7859 H 1 ****1 0.0270 41 H 2.8194 1.5973 -0.2390 H 1 ****1 0.1491 42 H 5.2653 0.1134 0.2201 H 1 ****1 0.0485 43 H 5.0855 1.8596 -0.0615 H 1 ****1 0.0485 44 H 4.9074 -0.2405 -2.1874 H 1 ****1 0.0575 45 H 6.3103 0.7633 -1.8670 H 1 ****1 0.0575 46 H 4.6646 2.3950 -4.5834 H 1 ****1 0.0523 47 H 4.7520 0.6624 -4.3747 H 1 ****1 0.0523 48 H 6.1584 1.6518 -4.0646 H 1 ****1 0.0523 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 17 am 16 12 19 2 17 13 14 1 18 14 15 1 19 15 16 1 20 16 4 1 21 17 18 1 22 18 20 1 23 20 21 1 24 21 22 1 25 3 23 1 26 4 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 10 31 1 34 11 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 22 46 1 49 22 47 1 50 22 48 1 @MOLECULE DC-LH-0000133 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5635 -0.1300 0.6415 C.ar 1 ****1 0.1962 2 N1 -2.9446 -0.1382 0.7082 N.pl3 1 ****1 -0.2001 3 C2 -3.7991 0.7062 -0.1405 C.3 1 ****1 0.1519 4 C3 -5.1948 0.4494 0.4556 C.3 1 ****1 0.0261 5 C4 -4.8793 0.4738 1.9516 C.3 1 ****1 0.0147 6 C5 -3.5281 -0.2472 2.0561 C.3 1 ****1 0.1397 7 C6 -0.8167 0.9806 0.2419 C.ar 1 ****1 0.0093 8 C7 0.5766 0.9112 0.1184 C.ar 1 ****1 -0.0435 9 C8 1.2575 -0.2854 0.3709 C.ar 1 ****1 0.0371 10 C9 0.5251 -1.3950 0.8011 C.ar 1 ****1 -0.0435 11 C10 -0.8640 -1.3050 0.9498 C.ar 1 ****1 0.0093 12 C11 2.7230 -0.3325 0.0761 C.2 1 ****1 0.2447 13 C12 -3.7191 0.3672 -1.6284 C.3 1 ****1 0.0090 14 C13 -4.2923 -1.0041 -1.9694 C.3 1 ****1 -0.0470 15 C14 -5.7229 -1.1437 -1.4638 C.3 1 ****1 -0.0524 16 C15 -5.8070 -0.8997 0.0376 C.3 1 ****1 -0.0440 17 N2 3.3700 -1.5337 0.2834 N.am 1 ****1 -0.2985 18 C16 4.7956 -1.6748 -0.0150 C.3 1 ****1 0.1177 19 O1 3.2990 0.6556 -0.3625 O.2 1 ****1 -0.2702 20 C17 5.7042 -1.3473 1.1799 C.2 1 ****1 0.3271 21 O2 4.9861 -1.0198 2.2942 O.3 1 ****1 -0.4666 22 O3 6.9276 -1.4235 1.1439 O.2 1 ****1 -0.2488 23 C18 5.7916 -0.7178 3.4325 C.3 1 ****1 0.0817 24 C19 5.0677 -3.0987 -0.4881 C.3 1 ****1 -0.0362 25 H -3.5067 1.7354 -0.1305 H 1 ****1 0.1059 26 H -5.9264 1.1586 0.1289 H 1 ****1 0.0367 27 H -5.6317 -0.0453 2.5078 H 1 ****1 0.0331 28 H -4.8493 1.4661 2.3507 H 1 ****1 0.0331 29 H -3.6672 -1.2733 2.3258 H 1 ****1 0.1019 30 H -2.8971 0.1795 2.8075 H 1 ****1 0.1019 31 H -1.3003 1.8683 0.0340 H 1 ****1 0.0683 32 H 1.1069 1.7511 -0.1618 H 1 ****1 0.0627 33 H 1.0090 -2.2824 1.0095 H 1 ****1 0.0627 34 H -1.3866 -2.1251 1.2954 H 1 ****1 0.0683 35 H -2.6916 0.3888 -1.9264 H 1 ****1 0.0329 36 H -4.3070 1.0935 -2.1497 H 1 ****1 0.0329 37 H -3.6858 -1.7590 -1.5142 H 1 ****1 0.0267 38 H -4.2964 -1.1148 -3.0336 H 1 ****1 0.0267 39 H -6.0723 -2.1325 -1.6761 H 1 ****1 0.0265 40 H -6.3282 -0.4132 -1.9587 H 1 ****1 0.0265 41 H -5.2827 -1.6844 0.5418 H 1 ****1 0.0270 42 H -6.8431 -0.8808 0.3043 H 1 ****1 0.0270 43 H 2.8674 -2.3035 0.6356 H 1 ****1 0.1498 44 H 5.0286 -0.9637 -0.7798 H 1 ****1 0.0612 45 H 5.1606 -0.4723 4.2610 H 1 ****1 0.0661 46 H 6.4270 0.1137 3.2094 H 1 ****1 0.0661 47 H 6.3914 -1.5684 3.6808 H 1 ****1 0.0661 48 H 4.8265 -3.7869 0.2949 H 1 ****1 0.0253 49 H 6.1018 -3.1980 -0.7442 H 1 ****1 0.0253 50 H 4.4656 -3.3103 -1.3470 H 1 ****1 0.0253 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 17 am 16 12 19 2 17 13 14 1 18 14 15 1 19 15 16 1 20 16 4 1 21 17 18 1 22 18 20 1 23 18 24 1 24 20 21 1 25 20 22 2 26 21 23 1 27 3 25 1 28 4 26 1 29 5 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 8 32 1 35 10 33 1 36 11 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 24 50 1 @MOLECULE DC-LH-0000134 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5456 -0.1067 0.4425 C.ar 1 ****1 0.1962 2 N1 -2.9155 0.0377 0.6493 N.pl3 1 ****1 -0.2000 3 C2 -3.6905 -0.8772 1.5137 C.3 1 ****1 0.1521 4 C3 -5.1522 -0.5619 1.1473 C.3 1 ****1 0.0261 5 C4 -5.0462 -0.3826 -0.3629 C.3 1 ****1 0.0147 6 C5 -3.7222 0.3772 -0.5465 C.3 1 ****1 0.1397 7 C6 -0.7689 1.0016 0.0644 C.ar 1 ****1 0.0093 8 C7 0.6159 0.8921 -0.1589 C.ar 1 ****1 -0.0435 9 C8 1.2621 -0.3374 0.0060 C.ar 1 ****1 0.0371 10 C9 0.5161 -1.4444 0.4000 C.ar 1 ****1 -0.0435 11 C10 -0.8693 -1.3257 0.6013 C.ar 1 ****1 0.0093 12 C11 2.7089 -0.4448 -0.3403 C.2 1 ****1 0.2447 13 C12 -3.4234 -0.7099 3.0096 C.3 1 ****1 0.0116 14 C13 -3.9327 0.6200 3.5790 C.3 1 ****1 -0.0379 15 C14 -5.4348 0.7553 3.3115 C.3 1 ****1 -0.0498 16 C15 -5.7188 0.7013 1.8159 C.3 1 ****1 -0.0437 17 N2 3.4622 -1.3674 0.3558 N.am 1 ****1 -0.2985 18 C16 4.8982 -1.5191 0.1039 C.3 1 ****1 0.1177 19 O1 3.1774 0.2741 -1.2072 O.2 1 ****1 -0.2702 20 C17 5.6298 -1.9561 1.3841 C.2 1 ****1 0.3271 21 O2 6.9344 -1.5361 1.3200 O.3 1 ****1 -0.4666 22 O3 5.1396 -2.6184 2.2831 O.2 1 ****1 -0.2488 23 C18 7.7603 -1.9450 2.4116 C.3 1 ****1 0.0817 24 C19 5.1622 -2.5418 -0.9962 C.3 1 ****1 -0.0362 25 C20 -3.6345 0.7076 5.0749 C.3 1 ****1 -0.0622 26 H -3.4167 -1.8974 1.3434 H 1 ****1 0.1059 27 H -5.8271 -1.3240 1.4770 H 1 ****1 0.0367 28 H -5.8694 0.1887 -0.7382 H 1 ****1 0.0331 29 H -5.0688 -1.3113 -0.8938 H 1 ****1 0.0331 30 H -3.8975 1.4317 -0.5948 H 1 ****1 0.1019 31 H -3.2266 0.1068 -1.4554 H 1 ****1 0.1019 32 H -1.2260 1.9195 -0.0526 H 1 ****1 0.0683 33 H 1.1573 1.7227 -0.4455 H 1 ****1 0.0627 34 H 0.9815 -2.3541 0.5446 H 1 ****1 0.0627 35 H -1.4072 -2.1628 0.8751 H 1 ****1 0.0683 36 H -2.3675 -0.7658 3.1731 H 1 ****1 0.0332 37 H -3.9548 -1.4907 3.5125 H 1 ****1 0.0332 38 H -3.4250 1.4275 3.0942 H 1 ****1 0.0300 39 H -5.7788 1.6905 3.7014 H 1 ****1 0.0268 40 H -5.9452 -0.0546 3.7895 H 1 ****1 0.0268 41 H -5.2787 1.5598 1.3531 H 1 ****1 0.0270 42 H -6.7812 0.6836 1.6900 H 1 ****1 0.0270 43 H 3.0276 -1.9340 1.0335 H 1 ****1 0.1498 44 H 5.2684 -0.5664 -0.2126 H 1 ****1 0.0612 45 H 8.7520 -1.5696 2.2687 H 1 ****1 0.0661 46 H 7.7868 -3.0137 2.4581 H 1 ****1 0.0661 47 H 7.3607 -1.5580 3.3257 H 1 ****1 0.0661 48 H 4.7952 -3.4989 -0.6890 H 1 ****1 0.0253 49 H 6.2145 -2.6053 -1.1791 H 1 ****1 0.0253 50 H 4.6620 -2.2389 -1.8923 H 1 ****1 0.0253 51 H -4.1316 -0.0909 5.5850 H 1 ****1 0.0232 52 H -3.9839 1.6452 5.4539 H 1 ****1 0.0232 53 H -2.5792 0.6298 5.2334 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 17 am 16 12 19 2 17 13 14 1 18 14 15 1 19 14 25 1 20 15 16 1 21 16 4 1 22 17 18 1 23 18 20 1 24 18 24 1 25 20 21 1 26 20 22 2 27 21 23 1 28 3 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 8 33 1 36 10 34 1 37 11 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 18 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 25 53 1 @MOLECULE DC-LH-0000135 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1385 -0.4867 0.5269 C.ar 1 ****1 0.1962 2 N1 -3.0195 0.2269 -0.2899 N.pl3 1 ****1 -0.2000 3 C2 -4.1230 1.0212 0.2954 C.3 1 ****1 0.1521 4 C3 -5.1420 1.1601 -0.8476 C.3 1 ****1 0.0261 5 C4 -5.0065 -0.1921 -1.5401 C.3 1 ****1 0.0147 6 C5 -3.5026 -0.4728 -1.4986 C.3 1 ****1 0.1397 7 C6 -2.2441 -0.4996 1.9270 C.ar 1 ****1 0.0093 8 C7 -1.3788 -1.2457 2.7339 C.ar 1 ****1 -0.0435 9 C8 -0.3521 -1.9853 2.1548 C.ar 1 ****1 0.0371 10 C9 -0.2028 -1.9746 0.7664 C.ar 1 ****1 -0.0435 11 C10 -1.0785 -1.2237 -0.0298 C.ar 1 ****1 0.0093 12 C11 0.5226 -2.8075 3.0340 C.2 1 ****1 0.2441 13 C12 -3.6597 2.3547 0.8900 C.3 1 ****1 0.0116 14 C13 -3.3666 3.4396 -0.1507 C.3 1 ****1 -0.0379 15 C14 -4.5713 3.6194 -1.0761 C.3 1 ****1 -0.0498 16 C15 -4.8742 2.3210 -1.8109 C.3 1 ****1 -0.0437 17 N2 1.7949 -3.0380 2.5584 N.am 1 ****1 -0.3092 18 C16 2.7746 -3.7900 3.3196 C.3 1 ****1 0.0353 19 O1 0.1063 -3.2327 4.1005 O.2 1 ****1 -0.2702 20 C17 -3.0126 4.7569 0.5395 C.3 1 ****1 -0.0622 21 C18 3.8274 -4.3988 2.3937 C.3 1 ****1 0.0628 22 O2 4.5122 -3.3459 1.7031 O.3 1 ****1 -0.3814 23 C19 5.4926 -3.8545 0.8069 C.3 1 ****1 0.0365 24 H -4.5594 0.5404 1.1459 H 1 ****1 0.1059 25 H -6.1228 1.3922 -0.4883 H 1 ****1 0.0367 26 H -5.3571 -0.1404 -2.5497 H 1 ****1 0.0331 27 H -5.5843 -0.9591 -1.0682 H 1 ****1 0.0331 28 H -3.0231 -0.0870 -2.3740 H 1 ****1 0.1019 29 H -3.2886 -1.5208 -1.4705 H 1 ****1 0.1019 30 H -2.9854 0.0606 2.3760 H 1 ****1 0.0683 31 H -1.5019 -1.2476 3.7585 H 1 ****1 0.0627 32 H 0.5539 -2.5207 0.3257 H 1 ****1 0.0627 33 H -0.9415 -1.2115 -1.0526 H 1 ****1 0.0683 34 H -2.7663 2.1790 1.4519 H 1 ****1 0.0332 35 H -4.4652 2.7180 1.4934 H 1 ****1 0.0332 36 H -2.5277 3.1355 -0.7411 H 1 ****1 0.0300 37 H -4.3560 4.3866 -1.7902 H 1 ****1 0.0268 38 H -5.4227 3.8925 -0.4885 H 1 ****1 0.0268 39 H -4.0367 2.0706 -2.4279 H 1 ****1 0.0270 40 H -5.7572 2.4728 -2.3959 H 1 ****1 0.0270 41 H 2.0466 -2.6819 1.6758 H 1 ****1 0.1491 42 H 2.2788 -4.5748 3.8516 H 1 ****1 0.0485 43 H 3.2610 -3.1267 4.0040 H 1 ****1 0.0485 44 H -3.8395 5.0800 1.1367 H 1 ****1 0.0232 45 H -2.7946 5.4994 -0.1994 H 1 ****1 0.0232 46 H -2.1560 4.6132 1.1643 H 1 ****1 0.0232 47 H 3.3508 -5.0419 1.6836 H 1 ****1 0.0575 48 H 4.5280 -4.9664 2.9697 H 1 ****1 0.0575 49 H 5.9802 -3.0406 0.3123 H 1 ****1 0.0523 50 H 5.0203 -4.4820 0.0802 H 1 ****1 0.0523 51 H 6.2150 -4.4236 1.3540 H 1 ****1 0.0523 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 13 1 6 4 5 1 7 5 6 1 8 6 2 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 17 am 16 12 19 2 17 13 14 1 18 14 15 1 19 14 20 1 20 15 16 1 21 16 4 1 22 17 18 1 23 18 21 1 24 21 22 1 25 22 23 1 26 3 24 1 27 4 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 10 32 1 35 11 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 23 49 1 52 23 50 1 53 23 51 1 @MOLECULE DC-LH-0000136 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7375 -0.0351 0.1094 C.ar 1 ****1 0.2144 2 N1 -3.2082 -0.0872 0.0797 N.ar 1 ****1 -0.1496 3 C2 -4.0909 0.9276 -0.3072 C.ar 1 ****1 0.1947 4 C3 -5.3621 0.4457 -0.1673 C.ar 1 ****1 0.0708 5 N2 -5.2359 -0.8384 0.2887 N.ar 1 ****1 -0.3092 6 C4 -3.9445 -1.1584 0.4338 C.ar 1 ****1 0.2511 7 C5 -1.0916 1.1609 -0.2091 C.ar 1 ****1 0.0109 8 C6 0.3059 1.2217 -0.1974 C.ar 1 ****1 -0.0434 9 C7 1.0567 0.0851 0.1200 C.ar 1 ****1 0.0371 10 C8 0.4006 -1.1018 0.4676 C.ar 1 ****1 -0.0434 11 C9 -0.9997 -1.1677 0.4566 C.ar 1 ****1 0.0109 12 C10 2.5429 0.1293 0.1426 C.2 1 ****1 0.2441 13 N3 3.1264 0.9684 -0.7794 N.am 1 ****1 -0.3092 14 C11 4.5710 1.0848 -0.8995 C.3 1 ****1 0.0353 15 O1 3.1569 -0.5619 0.9411 O.2 1 ****1 -0.2702 16 C12 4.9635 2.4151 -1.5432 C.3 1 ****1 0.0628 17 O2 4.3857 2.5020 -2.8529 O.3 1 ****1 -0.3814 18 C13 4.7573 3.7183 -3.4958 C.3 1 ****1 0.0365 19 H -3.8292 1.8694 -0.6382 H 1 ****1 0.1397 20 H -6.2408 0.9492 -0.3658 H 1 ****1 0.0869 21 H -5.9892 -1.4419 0.4828 H 1 ****1 0.1705 22 H -3.5772 -2.0661 0.7597 H 1 ****1 0.1603 23 H -1.6438 1.9980 -0.4526 H 1 ****1 0.0684 24 H 0.7842 2.1077 -0.4236 H 1 ****1 0.0627 25 H 0.9511 -1.9333 0.7335 H 1 ****1 0.0627 26 H -1.4810 -2.0466 0.7033 H 1 ****1 0.0684 27 H 2.5511 1.5034 -1.3727 H 1 ****1 0.1491 28 H 4.9374 0.2820 -1.5046 H 1 ****1 0.0485 29 H 4.9985 1.0417 0.0805 H 1 ****1 0.0485 30 H 6.0292 2.4738 -1.6191 H 1 ****1 0.0575 31 H 4.6035 3.2226 -0.9406 H 1 ****1 0.0575 32 H 4.3138 3.7573 -4.4688 H 1 ****1 0.0523 33 H 5.8225 3.7624 -3.5873 H 1 ****1 0.0523 34 H 4.4146 4.5484 -2.9141 H 1 ****1 0.0523 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 2 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 9 12 1 12 10 11 ar 13 11 1 ar 14 12 13 am 15 12 15 2 16 13 14 1 17 14 16 1 18 16 17 1 19 17 18 1 20 3 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 10 25 1 27 11 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 16 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @MOLECULE DC-LH-0000137 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8623 0.0834 -0.0316 C.ar 1 ****1 0.2144 2 N1 -3.3187 0.2036 0.0591 N.ar 1 ****1 -0.1493 3 C2 -4.1751 -0.4697 0.9313 C.ar 1 ****1 0.1976 4 C3 -5.4569 -0.0236 0.7012 C.ar 1 ****1 0.0818 5 N2 -5.3354 0.8904 -0.3285 N.ar 1 ****1 -0.3068 6 C4 -4.0599 1.0243 -0.7043 C.ar 1 ****1 0.2513 7 C5 -1.1154 1.1481 -0.5360 C.ar 1 ****1 0.0109 8 C6 0.2862 1.0663 -0.5527 C.ar 1 ****1 -0.0434 9 C7 0.9296 -0.0849 -0.0763 C.ar 1 ****1 0.0371 10 C8 0.1537 -1.1550 0.4011 C.ar 1 ****1 -0.0434 11 C9 -1.2421 -1.0750 0.4275 C.ar 1 ****1 0.0109 12 C10 2.4158 -0.2200 0.0071 C.2 1 ****1 0.2441 13 N3 3.1542 0.4954 -0.9116 N.am 1 ****1 -0.3092 14 C11 4.6107 0.4474 -0.9296 C.3 1 ****1 0.0353 15 O1 2.9067 -0.9504 0.8557 O.2 1 ****1 -0.2702 16 C12 5.2373 1.5673 -0.0997 C.3 1 ****1 0.0628 17 O2 4.8462 2.8348 -0.6460 O.3 1 ****1 -0.3814 18 C13 5.4146 3.9098 0.0949 C.3 1 ****1 0.0365 19 C14 -6.7441 -0.3471 1.3379 C.3 1 ****1 -0.0186 20 H -3.8961 -1.1786 1.6275 H 1 ****1 0.1400 21 H -6.0892 1.3785 -0.7319 H 1 ****1 0.1707 22 H -3.7071 1.6468 -1.4480 H 1 ****1 0.1603 23 H -1.5904 1.9911 -0.8948 H 1 ****1 0.0684 24 H 0.8438 1.8549 -0.9162 H 1 ****1 0.0627 25 H 0.6205 -2.0119 0.7369 H 1 ****1 0.0627 26 H -1.8047 -1.8640 0.7825 H 1 ****1 0.0684 27 H 2.6850 1.0537 -1.5730 H 1 ****1 0.1491 28 H 4.9458 0.5400 -1.9415 H 1 ****1 0.0485 29 H 4.9132 -0.4858 -0.5022 H 1 ****1 0.0485 30 H 6.3033 1.4795 -0.1270 H 1 ****1 0.0575 31 H 4.9024 1.4941 0.9139 H 1 ****1 0.0575 32 H 5.1068 4.8405 -0.3338 H 1 ****1 0.0523 33 H 6.4819 3.8388 0.0647 H 1 ****1 0.0523 34 H 5.0824 3.8578 1.1107 H 1 ****1 0.0523 35 H -6.5892 -1.0769 2.1049 H 1 ****1 0.0294 36 H -7.4168 -0.7387 0.6036 H 1 ****1 0.0294 37 H -7.1621 0.5391 1.7679 H 1 ****1 0.0294 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 19 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 15 2 17 13 14 1 18 14 16 1 19 16 17 1 20 17 18 1 21 3 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 10 25 1 27 11 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 16 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 19 37 1 @MOLECULE DC-LH-0000138 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7467 0.0805 0.0231 C.ar 1 ****1 0.2144 2 N1 -3.2057 0.0579 0.0447 N.ar 1 ****1 -0.1493 3 C2 -4.0351 -0.3850 1.0705 C.ar 1 ****1 0.1976 4 C3 -5.3387 -0.2381 0.6561 C.ar 1 ****1 0.0818 5 N2 -5.2519 0.2776 -0.6234 N.ar 1 ****1 -0.3068 6 C4 -3.9777 0.4583 -0.9807 C.ar 1 ****1 0.2513 7 C5 -1.1052 0.9848 -0.8174 C.ar 1 ****1 0.0109 8 C6 0.2878 0.9908 -0.8753 C.ar 1 ****1 -0.0434 9 C7 1.0365 0.0951 -0.1003 C.ar 1 ****1 0.0371 10 C8 0.3735 -0.8036 0.7506 C.ar 1 ****1 -0.0434 11 C9 -1.0263 -0.8052 0.8226 C.ar 1 ****1 0.0109 12 C10 2.5256 0.0681 -0.1892 C.2 1 ****1 0.2447 13 N3 3.1207 1.2559 -0.5481 N.am 1 ****1 -0.2985 14 C11 4.5713 1.4380 -0.6149 C.3 1 ****1 0.1177 15 O1 3.1352 -0.9585 0.0601 O.2 1 ****1 -0.2702 16 C12 4.8804 2.5677 -1.6088 C.2 1 ****1 0.3271 17 C13 -6.6187 -0.5179 1.3232 C.3 1 ****1 -0.0186 18 O2 6.2250 2.7363 -1.7354 O.3 1 ****1 -0.4666 19 C14 6.6408 3.7823 -2.6170 C.3 1 ****1 0.0817 20 O3 4.0216 3.2191 -2.1960 O.2 1 ****1 -0.2488 21 C15 5.1063 1.7908 0.7665 C.3 1 ****1 -0.0362 22 H -3.7265 -0.7581 1.9819 H 1 ****1 0.1400 23 H -6.0263 0.4841 -1.1952 H 1 ****1 0.1707 24 H -3.6456 0.8370 -1.8814 H 1 ****1 0.1603 25 H -1.6542 1.6437 -1.3914 H 1 ****1 0.0684 26 H 0.7714 1.6603 -1.4941 H 1 ****1 0.0627 27 H 0.9187 -1.4654 1.3250 H 1 ****1 0.0627 28 H -1.5168 -1.4532 1.4587 H 1 ****1 0.0684 29 H 2.5422 2.0207 -0.7709 H 1 ****1 0.1498 30 H 5.0417 0.5346 -0.9428 H 1 ****1 0.0612 31 H -6.4330 -0.9099 2.3013 H 1 ****1 0.0294 32 H -7.1702 -1.2342 0.7506 H 1 ****1 0.0294 33 H -7.1845 0.3867 1.4030 H 1 ****1 0.0294 34 H 7.7097 3.8253 -2.6404 H 1 ****1 0.0661 35 H 6.2538 4.7171 -2.2687 H 1 ****1 0.0661 36 H 6.2700 3.5874 -3.6016 H 1 ****1 0.0661 37 H 4.6443 2.6935 1.1080 H 1 ****1 0.0253 38 H 6.1659 1.9302 0.7137 H 1 ****1 0.0253 39 H 4.8846 0.9966 1.4483 H 1 ****1 0.0253 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 17 1 7 5 6 ar 8 6 2 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 9 12 1 13 10 11 ar 14 11 1 ar 15 12 13 am 16 12 15 2 17 13 14 1 18 14 16 1 19 14 21 1 20 16 18 1 21 16 20 2 22 18 19 1 23 3 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 10 27 1 29 11 28 1 30 13 29 1 31 14 30 1 32 17 31 1 33 17 32 1 34 17 33 1 35 19 34 1 36 19 35 1 37 19 36 1 38 21 37 1 39 21 38 1 40 21 39 1 @MOLECULE DC-LH-0000139 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6776 -0.0256 0.1293 C.ar 1 ****1 0.2150 2 N1 -3.1296 -0.2170 0.0851 N.ar 1 ****1 -0.1425 3 C2 -3.8930 -1.3694 0.3787 C.ar 1 ****1 0.2382 4 C3 -5.2292 -1.0272 0.1118 C.ar 1 ****1 0.1161 5 N2 -5.2177 0.2795 -0.3020 N.ar 1 ****1 -0.3027 6 C4 -3.9731 0.7570 -0.3074 C.ar 1 ****1 0.2521 7 C5 -1.0872 0.8845 -0.7483 C.ar 1 ****1 0.0109 8 C6 0.3077 1.0021 -0.7804 C.ar 1 ****1 -0.0434 9 C7 1.1077 0.2099 0.0578 C.ar 1 ****1 0.0371 10 C8 0.4924 -0.6417 0.9822 C.ar 1 ****1 -0.0434 11 C9 -0.9018 -0.7611 1.0181 C.ar 1 ****1 0.0109 12 C10 2.5894 0.2734 -0.1234 C.2 1 ****1 0.2447 13 N3 3.2820 -0.8673 0.2175 N.am 1 ****1 -0.2985 14 C11 4.7315 -0.9796 0.0466 C.3 1 ****1 0.1177 15 O1 3.1073 1.2615 -0.6193 O.2 1 ****1 -0.2702 16 C12 5.4496 -0.4572 1.2953 C.2 1 ****1 0.3271 17 C13 -6.2908 -1.9127 0.2497 C.ar 1 ****1 -0.0318 18 O2 6.6947 -0.0030 0.9711 O.3 1 ****1 -0.4666 19 C14 7.4071 0.5776 2.0650 C.3 1 ****1 0.0817 20 O3 4.9795 -0.4839 2.4271 O.2 1 ****1 -0.2488 21 C15 5.0822 -2.4431 -0.1922 C.3 1 ****1 -0.0362 22 C16 -3.5629 -2.6646 0.7884 C.ar 1 ****1 0.0124 23 C17 -4.6292 -3.5643 0.9508 C.ar 1 ****1 -0.0554 24 C18 -5.9614 -3.1994 0.6858 C.ar 1 ****1 -0.0594 25 H -6.0169 0.7936 -0.5593 H 1 ****1 0.1711 26 H -3.7002 1.7170 -0.5698 H 1 ****1 0.1604 27 H -1.6732 1.4657 -1.3679 H 1 ****1 0.0684 28 H 0.7505 1.6757 -1.4247 H 1 ****1 0.0627 29 H 1.0705 -1.1854 1.6420 H 1 ****1 0.0627 30 H -1.3512 -1.3915 1.7004 H 1 ****1 0.0684 31 H 2.7858 -1.6324 0.5885 H 1 ****1 0.1498 32 H 5.0463 -0.3929 -0.7910 H 1 ****1 0.0612 33 H -7.2636 -1.6372 0.0427 H 1 ****1 0.0640 34 H 8.3684 0.9070 1.7299 H 1 ****1 0.0661 35 H 7.5296 -0.1519 2.8382 H 1 ****1 0.0661 36 H 6.8569 1.4124 2.4462 H 1 ****1 0.0661 37 H 4.7662 -3.0270 0.6469 H 1 ****1 0.0253 38 H 6.1405 -2.5405 -0.3163 H 1 ****1 0.0253 39 H 4.5862 -2.7893 -1.0748 H 1 ****1 0.0253 40 H -2.5852 -2.9455 0.9626 H 1 ****1 0.0684 41 H -4.4289 -4.5234 1.2749 H 1 ****1 0.0620 42 H -6.7115 -3.8962 0.8161 H 1 ****1 0.0618 @BOND 1 1 2 1 2 1 7 ar 3 2 3 ar 4 3 4 ar 5 3 22 ar 6 4 5 ar 7 4 17 ar 8 5 6 ar 9 6 2 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 16 1 20 14 21 1 21 16 18 1 22 16 20 2 23 18 19 1 24 22 23 ar 25 23 24 ar 26 24 17 ar 27 5 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 14 32 1 35 17 33 1 36 19 34 1 37 19 35 1 38 19 36 1 39 21 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 24 42 1 @MOLECULE DC-LH-0000140 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6512 0.0435 0.2505 C.ar 1 ****1 0.1962 2 N1 -3.0232 0.1070 0.4727 N.pl3 1 ****1 -0.2000 3 C2 -3.8935 0.9836 -0.3302 C.3 1 ****1 0.1545 4 C3 -5.1923 0.9919 0.4824 C.3 1 ****1 0.0571 5 C4 -4.6483 1.1115 1.9063 C.3 1 ****1 0.0174 6 C5 -3.3984 0.2204 1.8995 C.3 1 ****1 0.1398 7 C6 -0.9127 1.1102 -0.2711 C.ar 1 ****1 0.0093 8 C7 0.4704 1.0192 -0.4471 C.ar 1 ****1 -0.0435 9 C8 1.1481 -0.1595 -0.1204 C.ar 1 ****1 0.0371 10 C9 0.4295 -1.2375 0.3998 C.ar 1 ****1 -0.0435 11 C10 -0.9558 -1.1308 0.5821 C.ar 1 ****1 0.0093 12 C11 2.6294 -0.2488 -0.2516 C.2 1 ****1 0.2447 13 N2 3.1980 0.5909 -1.1845 N.am 1 ****1 -0.2985 14 C12 4.6431 0.6210 -1.4136 C.3 1 ****1 0.1177 15 O1 3.2756 -1.0239 0.4461 O.2 1 ****1 -0.2702 16 C13 5.1287 -0.3626 -2.4915 C.2 1 ****1 0.3271 17 C14 -6.0156 -0.2846 0.3042 C.3 1 ****1 0.1100 18 O2 4.0989 -1.0718 -3.0350 O.3 1 ****1 -0.4666 19 C15 4.4688 -1.9696 -4.0827 C.3 1 ****1 0.0817 20 O3 6.2978 -0.4465 -2.8533 O.2 1 ****1 -0.2488 21 C16 5.0448 2.0353 -1.8216 C.3 1 ****1 -0.0362 22 C17 -4.0673 0.4916 -1.7672 C.3 1 ****1 0.0092 23 C18 -4.8853 -0.7914 -1.8733 C.3 1 ****1 -0.0444 24 C19 -6.2210 -0.6458 -1.1582 C.3 1 ****1 -0.0210 25 F1 -7.2379 -0.0833 0.8752 F 1 ****1 -0.2450 26 H -3.4942 1.9655 -0.4761 H 1 ****1 0.1060 27 H -5.8697 1.7678 0.1927 H 1 ****1 0.0395 28 H -5.3643 0.7578 2.6184 H 1 ****1 0.0332 29 H -4.4331 2.1226 2.1825 H 1 ****1 0.0332 30 H -3.6200 -0.7430 2.3088 H 1 ****1 0.1019 31 H -2.6079 0.6288 2.4939 H 1 ****1 0.1019 32 H -1.3992 1.9824 -0.5314 H 1 ****1 0.0683 33 H 0.9946 1.8261 -0.8201 H 1 ****1 0.0627 34 H 0.9178 -2.1116 0.6498 H 1 ****1 0.0627 35 H -1.4768 -1.9332 0.9689 H 1 ****1 0.0683 36 H 2.6168 1.1863 -1.7107 H 1 ****1 0.1498 37 H 5.1045 0.3196 -0.4965 H 1 ****1 0.0612 38 H -5.4827 -1.0897 0.7655 H 1 ****1 0.0656 39 H 3.5977 -2.4765 -4.4422 H 1 ****1 0.0661 40 H 5.1691 -2.6863 -3.7075 H 1 ****1 0.0661 41 H 4.9166 -1.4186 -4.8831 H 1 ****1 0.0661 42 H 4.5611 2.2924 -2.7407 H 1 ****1 0.0253 43 H 6.1059 2.0810 -1.9521 H 1 ****1 0.0253 44 H 4.7493 2.7243 -1.0581 H 1 ****1 0.0253 45 H -3.0982 0.3114 -2.1836 H 1 ****1 0.0329 46 H -4.6009 1.2514 -2.2990 H 1 ****1 0.0329 47 H -4.3359 -1.5947 -1.4287 H 1 ****1 0.0268 48 H -5.0719 -0.9928 -2.9075 H 1 ****1 0.0268 49 H -6.7540 -1.5716 -1.2191 H 1 ****1 0.0293 50 H -6.7780 0.1371 -1.6292 H 1 ****1 0.0293 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 22 1 6 4 5 1 7 4 17 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 16 1 20 14 21 1 21 16 18 1 22 16 20 2 23 17 25 1 24 18 19 1 25 22 23 1 26 23 24 1 27 24 17 1 28 3 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 6 31 1 34 7 32 1 35 8 33 1 36 10 34 1 37 11 35 1 38 13 36 1 39 14 37 1 40 17 38 1 41 19 39 1 42 19 40 1 43 19 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 @MOLECULE DC-LH-0000141 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6650 -0.3848 0.6277 C.ar 1 ****1 0.1962 2 N1 -2.7254 0.1374 -0.1015 N.pl3 1 ****1 -0.2000 3 C2 -3.8635 0.8471 0.5061 C.3 1 ****1 0.1545 4 C3 -4.8385 0.9758 -0.6741 C.3 1 ****1 0.0571 5 C4 -4.6966 -0.3893 -1.3436 C.3 1 ****1 0.0174 6 C5 -3.2030 -0.6984 -1.2258 C.3 1 ****1 0.1398 7 C6 -0.5704 -0.9496 -0.0474 C.ar 1 ****1 0.0094 8 C7 0.5075 -1.5088 0.6378 C.ar 1 ****1 -0.0416 9 C8 0.5303 -1.4942 2.0337 C.ar 1 ****1 0.0594 10 C9 -0.5202 -0.9003 2.7310 C.ar 1 ****1 -0.0416 11 C10 -1.6056 -0.3631 2.0290 C.ar 1 ****1 0.0094 12 C11 1.6770 -2.0552 2.7814 C.2 1 ****1 0.3389 13 O1 2.2959 -2.9743 2.0049 O.3 1 ****1 -0.4645 14 C12 3.5665 -3.4101 2.4790 C.3 1 ****1 0.0820 15 O2 2.0003 -1.7121 3.9108 O.2 1 ****1 -0.2450 16 C13 -4.4647 2.1021 -1.6420 C.3 1 ****1 0.1100 17 C14 -3.5102 2.1997 1.1326 C.3 1 ****1 0.0092 18 C15 -3.1304 3.2712 0.1192 C.3 1 ****1 -0.0444 19 C16 -4.2129 3.4235 -0.9362 C.3 1 ****1 -0.0210 20 F1 -5.4992 2.2711 -2.5150 F 1 ****1 -0.2450 21 H -4.2650 0.3196 1.3460 H 1 ****1 0.1060 22 H -5.8324 1.2236 -0.3648 H 1 ****1 0.0395 23 H -4.9969 -0.3440 -2.3696 H 1 ****1 0.0332 24 H -5.3117 -1.1388 -0.8911 H 1 ****1 0.0332 25 H -2.6931 -0.4391 -2.1301 H 1 ****1 0.1019 26 H -3.0204 -1.7393 -1.0583 H 1 ****1 0.1019 27 H -0.5637 -0.9506 -1.0794 H 1 ****1 0.0683 28 H 1.2883 -1.9335 0.1133 H 1 ****1 0.0628 29 H -0.4979 -0.8566 3.7618 H 1 ****1 0.0628 30 H -2.3841 0.0608 2.5573 H 1 ****1 0.0683 31 H 3.9721 -4.1314 1.8007 H 1 ****1 0.0661 32 H 3.4534 -3.8540 3.4460 H 1 ****1 0.0661 33 H 4.2285 -2.5722 2.5464 H 1 ****1 0.0661 34 H -3.5582 1.8223 -2.1369 H 1 ****1 0.0656 35 H -2.6838 2.0571 1.7972 H 1 ****1 0.0329 36 H -4.3884 2.5468 1.6358 H 1 ****1 0.0329 37 H -2.2129 2.9944 -0.3568 H 1 ****1 0.0268 38 H -3.0175 4.2035 0.6318 H 1 ****1 0.0268 39 H -3.9021 4.1522 -1.6554 H 1 ****1 0.0293 40 H -5.1177 3.7360 -0.4582 H 1 ****1 0.0293 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 1 17 12 15 2 18 13 14 1 19 16 20 1 20 17 18 1 21 18 19 1 22 19 16 1 23 3 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 14 31 1 34 14 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 @MOLECULE DC-LH-0000142 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6667 -0.3824 0.6333 C.ar 1 ****1 0.1962 2 N1 -2.6850 0.1719 -0.1327 N.pl3 1 ****1 -0.2000 3 C2 -3.8364 0.8547 0.4785 C.3 1 ****1 0.1545 4 C3 -4.8131 0.9749 -0.6983 C.3 1 ****1 0.0571 5 C4 -4.6446 -0.3883 -1.3704 C.3 1 ****1 0.0174 6 C5 -3.1425 -0.6745 -1.2525 C.3 1 ****1 0.1398 7 C6 -0.3761 -0.4495 0.0861 C.ar 1 ****1 0.0093 8 C7 0.7005 -0.9737 0.8093 C.ar 1 ****1 -0.0435 9 C8 0.4959 -1.4717 2.0982 C.ar 1 ****1 0.0371 10 C9 -0.7815 -1.4116 2.6601 C.ar 1 ****1 -0.0435 11 C10 -1.8487 -0.8710 1.9323 C.ar 1 ****1 0.0093 12 C11 1.6087 -2.0359 2.9105 C.2 1 ****1 0.2438 13 N2 2.6454 -2.6109 2.2034 N.am 1 ****1 -0.3144 14 C12 3.7433 -3.2375 2.8932 C.3 1 ****1 0.0004 15 O1 1.5611 -2.0037 4.1339 O.2 1 ****1 -0.2702 16 C13 -4.4653 2.1124 -1.6602 C.3 1 ****1 0.1100 17 C14 -3.4606 2.1975 1.1093 C.3 1 ****1 0.0092 18 C15 -3.1149 3.2791 0.0896 C.3 1 ****1 -0.0444 19 C16 -4.2232 3.4291 -0.9421 C.3 1 ****1 -0.0210 20 F1 -5.5118 2.2754 -2.5200 F 1 ****1 -0.2450 21 H -4.2575 0.3255 1.3076 H 1 ****1 0.1060 22 H -5.8111 1.2066 -0.3898 H 1 ****1 0.0395 23 H -4.9448 -0.3465 -2.3966 H 1 ****1 0.0332 24 H -5.2463 -1.1487 -0.9180 H 1 ****1 0.0332 25 H -2.6359 -0.4094 -2.1569 H 1 ****1 0.1019 26 H -2.9406 -1.7116 -1.0839 H 1 ****1 0.1019 27 H -0.2174 -0.1036 -0.8732 H 1 ****1 0.0683 28 H 1.6439 -0.9926 0.3914 H 1 ****1 0.0627 29 H -0.9395 -1.7674 3.6158 H 1 ****1 0.0627 30 H -2.7864 -0.8319 2.3615 H 1 ****1 0.0683 31 H 2.6342 -2.5925 1.2191 H 1 ****1 0.1487 32 H 3.5894 -3.1638 3.9495 H 1 ****1 0.0426 33 H 4.6567 -2.7458 2.6307 H 1 ****1 0.0426 34 H 3.7995 -4.2683 2.6120 H 1 ****1 0.0426 35 H -3.5618 1.8500 -2.1700 H 1 ****1 0.0656 36 H -2.6118 2.0472 1.7432 H 1 ****1 0.0329 37 H -4.3182 2.5400 1.6498 H 1 ****1 0.0329 38 H -2.2064 3.0126 -0.4090 H 1 ****1 0.0268 39 H -3.0003 4.2098 0.6049 H 1 ****1 0.0268 40 H -3.9400 4.1730 -1.6571 H 1 ****1 0.0293 41 H -5.1232 3.7206 -0.4423 H 1 ****1 0.0293 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 16 20 1 20 17 18 1 21 18 19 1 22 19 16 1 23 3 21 1 24 4 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 @MOLECULE DC-LH-0000143 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 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-0.0345 22 C18 5.2340 -3.4417 2.7578 C.3 1 ****1 -0.0514 23 C19 5.7928 -2.5841 3.8879 C.3 1 ****1 -0.0529 24 C20 5.2487 -1.1608 3.8265 C.3 1 ****1 -0.0514 25 C21 5.5225 -0.5176 2.4675 C.3 1 ****1 -0.0345 26 H -3.3305 -2.3613 1.0603 H 1 ****1 0.1060 27 H -5.7607 -1.8766 0.8628 H 1 ****1 0.0395 28 H -5.5167 -0.2181 -1.2307 H 1 ****1 0.0332 29 H -4.6685 -1.6963 -1.3559 H 1 ****1 0.0332 30 H -3.6105 1.0341 -0.8037 H 1 ****1 0.1019 31 H -2.7685 -0.2780 -1.5206 H 1 ****1 0.1019 32 H -1.2611 1.7215 0.5101 H 1 ****1 0.0683 33 H 1.1595 1.7607 0.5104 H 1 ****1 0.0627 34 H 1.2124 -2.4373 0.6682 H 1 ****1 0.0627 35 H -1.2079 -2.4661 0.7092 H 1 ****1 0.0683 36 H 3.0198 -2.0650 1.5710 H 1 ****1 0.1493 37 H 5.3961 -0.9202 0.4009 H 1 ****1 0.0498 38 H -5.2129 1.0074 1.0451 H 1 ****1 0.0656 39 H -2.5998 -1.3144 3.0938 H 1 ****1 0.0329 40 H -4.1642 -2.1567 3.1509 H 1 ****1 0.0329 41 H -3.7367 0.8002 3.0854 H 1 ****1 0.0268 42 H -4.3206 -0.1616 4.4360 H 1 ****1 0.0268 43 H -6.1516 0.9683 3.2545 H 1 ****1 0.0293 44 H -6.2859 -0.7812 3.1811 H 1 ****1 0.0293 45 H 6.5403 -2.8283 1.1951 H 1 ****1 0.0283 46 H 4.9381 -3.3798 0.6681 H 1 ****1 0.0283 47 H 5.7023 -4.4033 2.7883 H 1 ****1 0.0266 48 H 4.1761 -3.5252 2.8949 H 1 ****1 0.0266 49 H 6.8593 -2.5531 3.8068 H 1 ****1 0.0265 50 H 5.4957 -3.0188 4.8194 H 1 ****1 0.0265 51 H 5.7177 -0.5755 4.5896 H 1 ****1 0.0266 52 H 4.1896 -1.1984 3.9742 H 1 ****1 0.0266 53 H 6.5794 -0.3940 2.3548 H 1 ****1 0.0283 54 H 5.0079 0.4203 2.4461 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 14 1 29 3 26 1 30 4 27 1 31 5 28 1 32 5 29 1 33 6 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 11 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 @MOLECULE DC-LH-0000144 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8217 -0.3968 0.4191 C.ar 1 ****1 0.1962 2 N1 -3.1989 -0.4229 0.6610 N.pl3 1 ****1 -0.2000 3 C2 -3.7926 -1.3691 1.6330 C.3 1 ****1 0.1545 4 C3 -5.2530 -1.5228 1.1804 C.3 1 ****1 0.0571 5 C4 -5.1291 -1.4016 -0.3349 C.3 1 ****1 0.0174 6 C5 -4.0830 -0.3018 -0.5184 C.3 1 ****1 0.1398 7 C6 -1.2750 0.5090 -0.5072 C.ar 1 ****1 0.0093 8 C7 0.0995 0.5561 -0.7843 C.ar 1 ****1 -0.0435 9 C8 0.9823 -0.2929 -0.1121 C.ar 1 ****1 0.0371 10 C9 0.4711 -1.1907 0.8221 C.ar 1 ****1 -0.0435 11 C10 -0.9061 -1.2277 1.0873 C.ar 1 ****1 0.0093 12 C11 2.4497 -0.2792 -0.3790 C.2 1 ****1 0.2443 13 N2 2.9677 0.9297 -0.7893 N.am 1 ****1 -0.3085 14 C12 4.3768 1.1274 -1.0516 C.3 1 ****1 0.0234 15 O1 3.1228 -1.2923 -0.2144 O.2 1 ****1 -0.2702 16 C13 -6.2084 -0.4743 1.7438 C.3 1 ****1 0.1100 17 C14 -3.6231 -0.9191 3.0899 C.3 1 ****1 0.0092 18 C15 -4.6281 0.1284 3.5590 C.3 1 ****1 -0.0444 19 C16 -6.0506 -0.3009 3.2418 C.3 1 ****1 -0.0210 20 F1 -7.4840 -0.8841 1.4881 F 1 ****1 -0.2450 21 C17 5.1779 1.4968 0.1961 C.3 1 ****1 -0.0345 22 C18 6.3785 2.2950 -0.3177 C.3 1 ****1 -0.0513 23 C19 6.0816 2.6350 -1.7771 C.3 1 ****1 -0.0513 24 C20 4.6073 2.3238 -1.9672 C.3 1 ****1 -0.0345 25 H -3.2935 -2.3156 1.6344 H 1 ****1 0.1060 26 H -5.6820 -2.4389 1.5292 H 1 ****1 0.0395 27 H -6.0630 -1.1188 -0.7740 H 1 ****1 0.0332 28 H -4.8544 -2.3220 -0.8064 H 1 ****1 0.0332 29 H -4.5487 0.6613 -0.5434 H 1 ****1 0.1019 30 H -3.5463 -0.4034 -1.4384 H 1 ****1 0.1019 31 H -1.9058 1.1607 -0.9995 H 1 ****1 0.0683 32 H 0.4598 1.2203 -1.4872 H 1 ****1 0.0627 33 H 1.1080 -1.8313 1.3211 H 1 ****1 0.0627 34 H -1.2590 -1.8880 1.7976 H 1 ****1 0.0683 35 H 2.3540 1.6902 -0.9088 H 1 ****1 0.1493 36 H 4.6900 0.1929 -1.4683 H 1 ****1 0.0498 37 H -5.9879 0.4643 1.2799 H 1 ****1 0.0656 38 H -2.6406 -0.5097 3.1993 H 1 ****1 0.0329 39 H -3.7897 -1.7867 3.6936 H 1 ****1 0.0329 40 H -4.4240 1.0552 3.0646 H 1 ****1 0.0268 41 H -4.5342 0.2402 4.6190 H 1 ****1 0.0268 42 H -6.7335 0.4467 3.5875 H 1 ****1 0.0293 43 H -6.2583 -1.2298 3.7305 H 1 ****1 0.0293 44 H 5.5046 0.6150 0.7066 H 1 ****1 0.0283 45 H 4.5934 2.0594 0.8937 H 1 ****1 0.0283 46 H 7.2699 1.7070 -0.2491 H 1 ****1 0.0266 47 H 6.5308 3.1811 0.2626 H 1 ****1 0.0266 48 H 6.6790 2.0347 -2.4311 H 1 ****1 0.0266 49 H 6.3068 3.6562 -2.0034 H 1 ****1 0.0266 50 H 4.3975 2.0721 -2.9859 H 1 ****1 0.0283 51 H 3.9725 3.1539 -1.7371 H 1 ****1 0.0283 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 14 1 28 3 25 1 29 4 26 1 30 5 27 1 31 5 28 1 32 6 29 1 33 6 30 1 34 7 31 1 35 8 32 1 36 10 33 1 37 11 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 24 51 1 @MOLECULE DC-LH-0000145 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6207 -0.7669 0.2795 C.ar 1 ****1 0.1962 2 N1 -2.9601 -0.9750 0.6057 N.pl3 1 ****1 -0.2000 3 C2 -3.3790 -2.0249 1.5549 C.3 1 ****1 0.1545 4 C3 -4.8611 -2.2492 1.2217 C.3 1 ****1 0.0571 5 C4 -4.8720 -2.0685 -0.2941 C.3 1 ****1 0.0174 6 C5 -3.9117 -0.9032 -0.5221 C.3 1 ****1 0.1398 7 C6 -1.2681 0.2960 -0.5681 C.ar 1 ****1 0.0093 8 C7 0.0589 0.5485 -0.9267 C.ar 1 ****1 -0.0435 9 C8 1.0834 -0.2649 -0.4384 C.ar 1 ****1 0.0371 10 C9 0.7647 -1.3081 0.4298 C.ar 1 ****1 -0.0435 11 C10 -0.5701 -1.5498 0.7813 C.ar 1 ****1 0.0093 12 C11 2.5135 -0.0290 -0.7900 C.2 1 ****1 0.2443 13 N2 2.7292 0.6179 -1.9897 N.am 1 ****1 -0.3090 14 C12 4.0563 0.9274 -2.4954 C.3 1 ****1 0.0178 15 O1 3.4061 -0.4070 -0.0486 O.2 1 ****1 -0.2702 16 C13 -5.8101 -1.2672 1.9051 C.3 1 ****1 0.1100 17 C14 -3.1086 -1.6556 3.0188 C.3 1 ****1 0.0092 18 C15 -4.1079 -0.6720 3.6186 C.3 1 ****1 -0.0444 19 C16 -5.5351 -1.1421 3.3921 C.3 1 ****1 -0.0210 20 F1 -7.0837 -1.7259 1.7381 F 1 ****1 -0.2450 21 C17 4.6375 -0.2428 -3.2850 C.3 1 ****1 -0.0469 22 C18 3.9671 2.1725 -3.3719 C.3 1 ****1 -0.0469 23 H -2.8136 -2.9271 1.4492 H 1 ****1 0.1060 24 H -5.2135 -3.1992 1.5655 H 1 ****1 0.0395 25 H -5.8545 -1.8282 -0.6434 H 1 ****1 0.0332 26 H -4.5845 -2.9542 -0.8211 H 1 ****1 0.0332 27 H -4.4391 0.0278 -0.5121 H 1 ****1 0.1019 28 H -3.4204 -0.9632 -1.4707 H 1 ****1 0.1019 29 H -2.0115 0.9092 -0.9374 H 1 ****1 0.0683 30 H 0.2819 1.3374 -1.5535 H 1 ****1 0.0627 31 H 1.5141 -1.9041 0.8148 H 1 ****1 0.0627 32 H -0.7864 -2.3251 1.4272 H 1 ****1 0.0683 33 H 1.9483 0.8819 -2.5278 H 1 ****1 0.1493 34 H 4.7122 1.1085 -1.6696 H 1 ****1 0.0493 35 H -5.6690 -0.3025 1.4642 H 1 ****1 0.0656 36 H -2.1334 -1.2194 3.0786 H 1 ****1 0.0329 37 H -3.1977 -2.5610 3.5821 H 1 ****1 0.0329 38 H -3.9770 0.2848 3.1579 H 1 ****1 0.0268 39 H -3.9327 -0.6069 4.6722 H 1 ****1 0.0268 40 H -6.2136 -0.4338 3.8197 H 1 ****1 0.0293 41 H -5.6683 -2.0972 3.8557 H 1 ****1 0.0293 42 H 4.0073 -0.4557 -4.1231 H 1 ****1 0.0247 43 H 4.6954 -1.1051 -2.6542 H 1 ****1 0.0247 44 H 5.6173 0.0122 -3.6313 H 1 ****1 0.0247 45 H 3.3098 1.9831 -4.1948 H 1 ****1 0.0247 46 H 4.9404 2.4186 -3.7422 H 1 ****1 0.0247 47 H 3.5885 2.9894 -2.7937 H 1 ****1 0.0247 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 22 14 1 25 3 23 1 26 4 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 10 31 1 34 11 32 1 35 13 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 22 47 1 @MOLECULE DC-LH-0000146 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4495 -0.2989 0.4406 C.ar 1 ****1 0.1962 2 N1 -2.8269 -0.3644 0.5346 N.pl3 1 ****1 -0.2000 3 C2 -3.6035 -1.5485 0.9285 C.3 1 ****1 0.1545 4 C3 -5.0417 -1.0170 0.8063 C.3 1 ****1 0.0571 5 C4 -4.9676 -0.2627 -0.5202 C.3 1 ****1 0.0174 6 C5 -3.5848 0.4054 -0.4771 C.3 1 ****1 0.1398 7 C6 -0.8160 0.9375 0.6517 C.ar 1 ****1 0.0093 8 C7 0.5711 1.0882 0.5477 C.ar 1 ****1 -0.0435 9 C8 1.3670 -0.0091 0.2132 C.ar 1 ****1 0.0371 10 C9 0.7648 -1.2567 0.0415 C.ar 1 ****1 -0.0435 11 C10 -0.6309 -1.3962 0.1548 C.ar 1 ****1 0.0093 12 C11 2.8485 0.1229 0.0426 C.2 1 ****1 0.2441 13 N2 3.2830 1.3661 -0.3721 N.am 1 ****1 -0.3111 14 C12 4.6657 1.6484 -0.6771 C.3 1 ****1 0.0147 15 O1 3.5861 -0.8299 0.2335 O.2 1 ****1 -0.2702 16 C13 -5.4179 -0.0635 1.9498 C.3 1 ****1 0.1100 17 C14 -3.3147 -2.0696 2.3354 C.3 1 ****1 0.0092 18 C15 -3.6643 -1.0708 3.4345 C.3 1 ****1 -0.0444 19 C16 -5.1192 -0.6355 3.3261 C.3 1 ****1 -0.0210 20 F1 -6.7553 0.1926 1.8688 F 1 ****1 -0.2450 21 C17 4.9098 3.1060 -0.4338 C.3 1 ****1 -0.0254 22 C18 4.1734 4.1622 -1.2264 C.3 1 ****1 -0.0485 23 C19 5.6434 3.9466 -1.4483 C.3 1 ****1 -0.0485 24 H -3.3744 -2.4016 0.3246 H 1 ****1 0.1060 25 H -5.7821 -1.7882 0.8506 H 1 ****1 0.0395 26 H -5.7444 0.4701 -0.5872 H 1 ****1 0.0332 27 H -5.0957 -0.9006 -1.3697 H 1 ****1 0.0332 28 H -3.6702 1.4311 -0.1847 H 1 ****1 0.1019 29 H -3.1034 0.4016 -1.4327 H 1 ****1 0.1019 30 H -1.3918 1.7599 0.8907 H 1 ****1 0.0683 31 H 1.0051 2.0088 0.7180 H 1 ****1 0.0627 32 H 1.3470 -2.0822 -0.1699 H 1 ****1 0.0627 33 H -1.0586 -2.3263 0.0245 H 1 ****1 0.0683 34 H 2.6224 2.0903 -0.4637 H 1 ****1 0.1490 35 H 4.8660 1.4136 -1.7017 H 1 ****1 0.0465 36 H 5.3089 1.0575 -0.0591 H 1 ****1 0.0465 37 H -4.8281 0.8223 1.8389 H 1 ****1 0.0656 38 H -2.2719 -2.2991 2.4047 H 1 ****1 0.0329 39 H -3.9293 -2.9325 2.4852 H 1 ****1 0.0329 40 H -3.0332 -0.2118 3.3417 H 1 ****1 0.0268 41 H -3.5166 -1.5405 4.3845 H 1 ****1 0.0268 42 H -5.3163 0.1122 4.0656 H 1 ****1 0.0293 43 H -5.7426 -1.4912 3.4812 H 1 ****1 0.0293 44 H 5.0350 2.8896 0.6065 H 1 ****1 0.0316 45 H 3.8305 5.0525 -0.7419 H 1 ****1 0.0269 46 H 3.3068 4.1699 -1.8540 H 1 ****1 0.0269 47 H 6.3466 4.6843 -1.1226 H 1 ****1 0.0269 48 H 6.2555 3.7379 -2.3008 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 16 20 1 20 17 18 1 21 18 19 1 22 19 16 1 23 21 14 1 24 21 22 1 25 22 23 1 26 23 21 1 27 3 24 1 28 4 25 1 29 5 26 1 30 5 27 1 31 6 28 1 32 6 29 1 33 7 30 1 34 8 31 1 35 10 32 1 36 11 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 18 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 @MOLECULE DC-LH-0000147 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7440 0.4397 0.8512 C.ar 1 ****1 0.1962 2 N1 -3.1171 0.6756 0.9124 N.pl3 1 ****1 -0.2000 3 C2 -3.6978 1.8688 1.5641 C.3 1 ****1 0.1545 4 C3 -5.1800 1.4953 1.7233 C.3 1 ****1 0.0571 5 C4 -5.0868 0.0215 2.1028 C.3 1 ****1 0.0174 6 C5 -3.9581 -0.5069 1.2156 C.3 1 ****1 0.1398 7 C6 -0.7869 1.3035 1.4026 C.ar 1 ****1 0.0093 8 C7 0.5896 1.0409 1.3174 C.ar 1 ****1 -0.0435 9 C8 1.0484 -0.1062 0.6714 C.ar 1 ****1 0.0371 10 C9 0.1172 -0.9989 0.1392 C.ar 1 ****1 -0.0435 11 C10 -1.2514 -0.7059 0.2002 C.ar 1 ****1 0.0093 12 C11 2.5203 -0.3384 0.5617 C.2 1 ****1 0.2443 13 N2 2.9244 -1.0667 -0.5424 N.am 1 ****1 -0.3084 14 C12 4.3275 -1.3497 -0.8381 C.3 1 ****1 0.0263 15 O1 3.2880 0.1277 1.3875 O.2 1 ****1 -0.2702 16 C13 -6.0002 1.6820 0.4450 C.3 1 ****1 0.1100 17 C14 -3.4977 3.1783 0.7940 C.3 1 ****1 0.0092 18 C15 -4.3294 3.2868 -0.4784 C.3 1 ****1 -0.0444 19 C16 -5.8012 3.0500 -0.1824 C.3 1 ****1 -0.0210 20 F1 -7.3190 1.5410 0.7629 F 1 ****1 -0.2450 21 C17 4.9727 -0.2598 -1.7045 C.3 1 ****1 -0.0186 22 C18 4.4855 -0.2971 -3.1522 C.3 1 ****1 0.0163 23 N3 4.6075 -1.6414 -3.7190 N.am 1 ****1 -0.3016 24 C19 3.9793 -2.7101 -2.9494 C.3 1 ****1 0.0163 25 C20 4.4761 -2.7200 -1.5084 C.3 1 ****1 -0.0186 26 C21 5.1040 -1.9358 -4.9824 C.2 1 ****1 0.2125 27 C22 5.5610 -0.7792 -5.8328 C.3 1 ****1 0.0124 28 O2 5.1689 -3.0843 -5.4219 O.2 1 ****1 -0.2759 29 H -3.2105 2.0847 2.4918 H 1 ****1 0.1060 30 H -5.6846 2.1154 2.4346 H 1 ****1 0.0395 31 H -6.0058 -0.4855 1.8946 H 1 ****1 0.0332 32 H -4.9012 -0.1286 3.1458 H 1 ****1 0.0332 33 H -4.3541 -0.9269 0.3146 H 1 ****1 0.1019 34 H -3.3998 -1.2822 1.6975 H 1 ****1 0.1019 35 H -1.1041 2.1584 1.8859 H 1 ****1 0.0683 36 H 1.2649 1.7001 1.7350 H 1 ****1 0.0627 37 H 0.4372 -1.8763 -0.2999 H 1 ****1 0.0627 38 H -1.9203 -1.3519 -0.2473 H 1 ****1 0.0683 39 H 2.2359 -1.4098 -1.1569 H 1 ****1 0.1493 40 H 4.8456 -1.3613 0.0980 H 1 ****1 0.0499 41 H -5.6754 0.9500 -0.2647 H 1 ****1 0.0656 42 H -2.4644 3.2565 0.5275 H 1 ****1 0.0329 43 H -3.8193 3.9679 1.4405 H 1 ****1 0.0329 44 H -3.9909 2.5554 -1.1823 H 1 ****1 0.0268 45 H -4.2143 4.2716 -0.8806 H 1 ****1 0.0268 46 H -6.3577 3.1040 -1.0947 H 1 ****1 0.0293 47 H -6.1432 3.7989 0.5011 H 1 ****1 0.0293 48 H 6.0336 -0.3981 -1.6960 H 1 ****1 0.0298 49 H 4.6957 0.6883 -1.2931 H 1 ****1 0.0298 50 H 5.0722 0.3817 -3.7352 H 1 ****1 0.0465 51 H 3.4534 -0.0154 -3.1691 H 1 ****1 0.0465 52 H 4.2113 -3.6503 -3.4046 H 1 ****1 0.0465 53 H 2.9223 -2.5443 -2.9413 H 1 ****1 0.0465 54 H 5.5096 -2.9972 -1.5016 H 1 ****1 0.0298 55 H 3.8825 -3.4213 -0.9600 H 1 ****1 0.0298 56 H 5.4319 0.1345 -5.2913 H 1 ****1 0.0323 57 H 4.9811 -0.7463 -6.7315 H 1 ****1 0.0323 58 H 6.5946 -0.9046 -6.0797 H 1 ****1 0.0323 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 am 28 24 25 1 29 25 14 1 30 26 27 1 31 26 28 2 32 3 29 1 33 4 30 1 34 5 31 1 35 5 32 1 36 6 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 10 37 1 41 11 38 1 42 13 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 27 56 1 60 27 57 1 61 27 58 1 @MOLECULE DC-LH-0000148 61 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7083 -0.1333 0.9416 C.ar 1 ****1 0.1962 2 N1 -3.0814 0.0678 0.9668 N.pl3 1 ****1 -0.2000 3 C2 -3.9807 -0.7577 1.7889 C.3 1 ****1 0.1545 4 C3 -5.3603 -0.3379 1.2666 C.3 1 ****1 0.0571 5 C4 -5.1058 -0.2980 -0.2410 C.3 1 ****1 0.0174 6 C5 -3.6929 0.2890 -0.3602 C.3 1 ****1 0.1398 7 C6 -0.8725 0.9683 0.7010 C.ar 1 ****1 0.0093 8 C7 0.5211 0.8412 0.6842 C.ar 1 ****1 -0.0435 9 C8 1.1070 -0.4055 0.9083 C.ar 1 ****1 0.0371 10 C9 0.2883 -1.5204 1.1092 C.ar 1 ****1 -0.0435 11 C10 -1.1050 -1.3796 1.1342 C.ar 1 ****1 0.0093 12 C11 2.5855 -0.5964 0.9134 C.2 1 ****1 0.2443 13 N2 3.3484 0.4933 1.2748 N.am 1 ****1 -0.3084 14 C12 4.8069 0.4279 1.3409 C.3 1 ****1 0.0263 15 O1 3.0642 -1.6938 0.6253 O.2 1 ****1 -0.2702 16 C13 -5.8006 1.0317 1.7909 C.3 1 ****1 0.1100 17 C14 -3.8032 -0.5282 3.2906 C.3 1 ****1 0.0092 18 C15 -4.2528 0.8546 3.7532 C.3 1 ****1 -0.0444 19 C16 -5.6769 1.1459 3.3017 C.3 1 ****1 -0.0210 20 F1 -7.1076 1.2182 1.4488 F 1 ****1 -0.2450 21 C17 5.3004 0.0293 2.7433 C.3 1 ****1 -0.0186 22 C18 5.2874 1.1977 3.7299 C.3 1 ****1 0.0163 23 N3 5.9255 2.3830 3.1584 N.am 1 ****1 -0.3014 24 C19 5.3050 2.8443 1.9235 C.3 1 ****1 0.0163 25 C20 5.4323 1.7504 0.8666 C.3 1 ****1 -0.0186 26 C21 7.2095 2.7431 3.5717 C.2 1 ****1 0.2153 27 C22 7.7701 4.0426 2.9998 C.3 1 ****1 0.0213 28 O2 7.8417 2.0809 4.3940 O.2 1 ****1 -0.2756 29 C23 9.1779 4.3605 3.4816 C.3 1 ****1 -0.0570 30 H -3.7969 -1.8081 1.7006 H 1 ****1 0.1060 31 H -6.1487 -0.9931 1.5733 H 1 ****1 0.0395 32 H -5.8211 0.3285 -0.7315 H 1 ****1 0.0332 33 H -5.1933 -1.2604 -0.7003 H 1 ****1 0.0332 34 H -3.7362 1.3340 -0.5862 H 1 ****1 0.1019 35 H -3.1296 -0.1681 -1.1468 H 1 ****1 0.1019 36 H -1.2959 1.8943 0.5325 H 1 ****1 0.0683 37 H 1.1138 1.6671 0.5066 H 1 ****1 0.0627 38 H 0.7126 -2.4521 1.2397 H 1 ****1 0.0627 39 H -1.6960 -2.2097 1.2976 H 1 ****1 0.0683 40 H 2.8976 1.3404 1.4949 H 1 ****1 0.1493 41 H 5.1305 -0.3440 0.6743 H 1 ****1 0.0499 42 H -5.1616 1.7718 1.3565 H 1 ****1 0.0656 43 H -2.7671 -0.6453 3.5307 H 1 ****1 0.0329 44 H -4.4201 -1.2438 3.7930 H 1 ****1 0.0329 45 H -3.5971 1.5920 3.3395 H 1 ****1 0.0268 46 H -4.2222 0.8824 4.8224 H 1 ****1 0.0268 47 H -5.9434 2.1379 3.6012 H 1 ****1 0.0293 48 H -6.3320 0.4307 3.7536 H 1 ****1 0.0293 49 H 6.3020 -0.3382 2.6617 H 1 ****1 0.0298 50 H 4.6331 -0.7177 3.1196 H 1 ****1 0.0298 51 H 5.8142 0.9114 4.6162 H 1 ****1 0.0465 52 H 4.2694 1.4379 3.9555 H 1 ****1 0.0465 53 H 5.7979 3.7311 1.5835 H 1 ****1 0.0465 54 H 4.2718 3.0621 2.0967 H 1 ****1 0.0465 55 H 6.4691 1.5886 0.6576 H 1 ****1 0.0298 56 H 4.9105 2.0710 -0.0108 H 1 ****1 0.0298 57 H 7.1243 4.8457 3.2877 H 1 ****1 0.0356 58 H 7.8206 3.9230 1.9377 H 1 ****1 0.0356 59 H 9.1710 4.4882 4.5439 H 1 ****1 0.0234 60 H 9.5192 5.2615 3.0163 H 1 ****1 0.0234 61 H 9.8336 3.5553 3.2234 H 1 ****1 0.0234 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 am 28 24 25 1 29 25 14 1 30 26 27 1 31 26 28 2 32 27 29 1 33 3 30 1 34 4 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 8 37 1 41 10 38 1 42 11 39 1 43 13 40 1 44 14 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 27 57 1 61 27 58 1 62 29 59 1 63 29 60 1 64 29 61 1 @MOLECULE DC-LH-0000149 64 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8022 -0.2075 0.8325 C.ar 1 ****1 0.1962 2 N1 -3.1844 -0.0358 0.8187 N.pl3 1 ****1 -0.2000 3 C2 -3.8099 1.3010 0.8180 C.3 1 ****1 0.1545 4 C3 -5.2636 1.0132 1.2164 C.3 1 ****1 0.0571 5 C4 -5.0858 -0.0896 2.2568 C.3 1 ****1 0.0174 6 C5 -3.9628 -0.9529 1.6792 C.3 1 ****1 0.1398 7 C6 -0.8959 0.8601 0.8956 C.ar 1 ****1 0.0093 8 C7 0.4910 0.6566 0.8869 C.ar 1 ****1 -0.0435 9 C8 1.0111 -0.6344 0.8255 C.ar 1 ****1 0.0371 10 C9 0.1304 -1.7155 0.7545 C.ar 1 ****1 -0.0435 11 C10 -1.2524 -1.4972 0.7474 C.ar 1 ****1 0.0093 12 C11 2.4967 -0.7971 0.8251 C.2 1 ****1 0.2443 13 N2 2.9570 -1.9898 1.3488 N.am 1 ****1 -0.3084 14 C12 4.3733 -2.3276 1.4549 C.3 1 ****1 0.0263 15 O1 3.2171 0.0874 0.4103 O.2 1 ****1 -0.2702 16 C13 -6.1387 0.5437 0.0540 C.3 1 ****1 0.1100 17 C14 -3.6766 2.0484 -0.5137 C.3 1 ****1 0.0092 18 C15 -4.5709 1.5116 -1.6248 C.3 1 ****1 -0.0444 19 C16 -6.0175 1.4412 -1.1646 C.3 1 ****1 -0.0210 20 F1 -7.4371 0.5560 0.4715 F 1 ****1 -0.2450 21 C17 4.6518 -3.6391 0.7164 C.3 1 ****1 -0.0186 22 C18 4.0208 -4.8423 1.4276 C.3 1 ****1 0.0163 23 N3 4.3933 -4.8970 2.8484 N.am 1 ****1 -0.3011 24 C19 4.2113 -3.6587 3.5962 C.3 1 ****1 0.0163 25 C20 4.8176 -2.4494 2.9108 C.3 1 ****1 -0.0186 26 C21 4.4285 -6.1370 3.4932 C.2 1 ****1 0.2181 27 C22 4.8322 -6.1430 4.9811 C.3 1 ****1 0.0301 28 O2 4.1391 -7.1878 2.9124 O.2 1 ****1 -0.2753 29 C23 3.6237 -5.9284 5.8935 C.3 1 ****1 -0.0544 30 C24 5.5453 -7.4370 5.3601 C.3 1 ****1 -0.0544 31 H -3.3249 1.9738 1.4940 H 1 ****1 0.1060 32 H -5.7732 1.8862 1.5673 H 1 ****1 0.0395 33 H -5.9855 -0.6580 2.3684 H 1 ****1 0.0332 34 H -4.8583 0.2909 3.2306 H 1 ****1 0.0332 35 H -4.3659 -1.7592 1.1028 H 1 ****1 0.1019 36 H -3.3607 -1.3966 2.4444 H 1 ****1 0.1019 37 H -1.2604 1.8240 0.9501 H 1 ****1 0.0683 38 H 1.1294 1.4665 0.9261 H 1 ****1 0.0627 39 H 0.4997 -2.6779 0.7072 H 1 ****1 0.0627 40 H -1.8868 -2.3081 0.6776 H 1 ****1 0.0683 41 H 2.2956 -2.6459 1.6670 H 1 ****1 0.1493 42 H 4.9331 -1.5336 1.0065 H 1 ****1 0.0499 43 H -5.8150 -0.4357 -0.2306 H 1 ****1 0.0656 44 H -2.6594 1.9771 -0.8380 H 1 ****1 0.0329 45 H -3.9847 3.0569 -0.3319 H 1 ****1 0.0329 46 H -4.2412 0.5309 -1.8979 H 1 ****1 0.0268 47 H -4.5093 2.1718 -2.4646 H 1 ****1 0.0268 48 H -6.6208 1.0465 -1.9553 H 1 ****1 0.0293 49 H -6.3495 2.4252 -0.9071 H 1 ****1 0.0293 50 H 5.7101 -3.7865 0.6606 H 1 ****1 0.0298 51 H 4.2197 -3.5676 -0.2599 H 1 ****1 0.0298 52 H 4.3519 -5.7399 0.9485 H 1 ****1 0.0465 53 H 2.9572 -4.7423 1.3675 H 1 ****1 0.0465 54 H 4.6707 -3.7710 4.5560 H 1 ****1 0.0465 55 H 3.1580 -3.4856 3.6712 H 1 ****1 0.0465 56 H 5.8838 -2.5357 2.9394 H 1 ****1 0.0298 57 H 4.4833 -1.5757 3.4302 H 1 ****1 0.0298 58 H 5.5098 -5.3267 5.1203 H 1 ****1 0.0389 59 H 2.9338 -6.7366 5.7677 H 1 ****1 0.0237 60 H 3.1436 -5.0067 5.6387 H 1 ****1 0.0237 61 H 3.9482 -5.8918 6.9125 H 1 ****1 0.0237 62 H 4.8794 -8.2637 5.2260 H 1 ****1 0.0237 63 H 5.8520 -7.3885 6.3841 H 1 ****1 0.0237 64 H 6.4048 -7.5664 4.7361 H 1 ****1 0.0237 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 am 28 24 25 1 29 25 14 1 30 26 27 1 31 26 28 2 32 27 29 1 33 27 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 10 39 1 43 11 40 1 44 13 41 1 45 14 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 61 27 58 1 62 29 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 30 64 1 @MOLECULE DC-LH-0000150 64 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8558 -0.4091 1.0983 C.ar 1 ****1 0.1962 2 N1 -3.2368 -0.2165 1.1142 N.pl3 1 ****1 -0.2000 3 C2 -4.1880 -1.3356 0.9478 C.3 1 ****1 0.1545 4 C3 -5.5126 -0.6317 0.6201 C.3 1 ****1 0.0571 5 C4 -5.0435 0.5155 -0.2688 C.3 1 ****1 0.0174 6 C5 -3.7417 0.9743 0.3921 C.3 1 ****1 0.1398 7 C6 -0.9829 0.6798 1.2657 C.ar 1 ****1 0.0093 8 C7 0.4082 0.5277 1.2325 C.ar 1 ****1 -0.0435 9 C8 0.9694 -0.7374 1.0471 C.ar 1 ****1 0.0371 10 C9 0.1294 -1.8423 0.9355 C.ar 1 ****1 -0.0435 11 C10 -1.2598 -1.6715 0.9534 C.ar 1 ****1 0.0093 12 C11 2.4384 -0.9418 0.9527 C.2 1 ****1 0.2443 13 N2 3.1526 0.1065 0.4173 N.am 1 ****1 -0.3084 14 C12 4.5973 0.0636 0.2358 C.3 1 ****1 0.0263 15 O1 2.9439 -2.0075 1.3009 O.2 1 ****1 -0.2702 16 C13 -6.2526 -0.1054 1.8510 C.3 1 ****1 0.1100 17 C14 -4.2929 -2.2684 2.1600 C.3 1 ****1 0.0092 18 C15 -5.0147 -1.6591 3.3549 C.3 1 ****1 -0.0444 19 C16 -6.3857 -1.1482 2.9463 C.3 1 ****1 -0.0210 20 F1 -7.5040 0.2729 1.4619 F 1 ****1 -0.2450 21 C17 5.3227 0.5818 1.4769 C.3 1 ****1 -0.0186 22 C18 5.1585 2.0891 1.6467 C.3 1 ****1 0.0163 23 N3 5.5504 2.8151 0.4372 N.am 1 ****1 -0.3014 24 C19 4.9226 2.3602 -0.8043 C.3 1 ****1 0.0163 25 C20 5.0209 0.8525 -1.0038 C.3 1 ****1 -0.0186 26 C21 6.1214 4.0881 0.4229 C.2 1 ****1 0.2156 27 C22 6.4438 4.7682 1.7565 C.3 1 ****1 0.0239 28 O2 6.3757 4.6636 -0.6387 O.2 1 ****1 -0.2756 29 C23 7.8460 4.4069 2.2375 C.3 1 ****1 -0.0476 30 C24 6.3121 6.2857 1.6048 C.3 1 ****1 -0.0648 31 H -3.8683 -2.0103 0.1812 H 1 ****1 0.1060 32 H -6.2236 -1.2922 0.1693 H 1 ****1 0.0395 33 H -5.7638 1.3065 -0.2835 H 1 ****1 0.0332 34 H -4.9107 0.2228 -1.2894 H 1 ****1 0.0332 35 H -3.9292 1.7765 1.0749 H 1 ****1 0.1019 36 H -3.0351 1.3395 -0.3236 H 1 ****1 0.1019 37 H -1.3797 1.6203 1.4177 H 1 ****1 0.0683 38 H 1.0196 1.3514 1.3451 H 1 ****1 0.0627 39 H 0.5313 -2.7880 0.8394 H 1 ****1 0.0627 40 H -1.8658 -2.5012 0.8569 H 1 ****1 0.0683 41 H 2.6669 0.9186 0.1458 H 1 ****1 0.1493 42 H 4.8749 -0.9594 0.0900 H 1 ****1 0.0499 43 H -5.6879 0.7110 2.2504 H 1 ****1 0.0656 44 H -3.3026 -2.5341 2.4659 H 1 ****1 0.0329 45 H -4.8711 -3.1133 1.8492 H 1 ****1 0.0329 46 H -4.4357 -0.8450 3.7381 H 1 ****1 0.0268 47 H -5.1363 -2.4118 4.1056 H 1 ****1 0.0268 48 H -6.8666 -0.7092 3.7954 H 1 ****1 0.0293 49 H -6.9679 -1.9673 2.5790 H 1 ****1 0.0293 50 H 6.3647 0.3557 1.3877 H 1 ****1 0.0298 51 H 4.8951 0.1041 2.3335 H 1 ****1 0.0298 52 H 5.7713 2.4153 2.4610 H 1 ****1 0.0465 53 H 4.1259 2.2931 1.8389 H 1 ****1 0.0465 54 H 5.4044 2.8451 -1.6276 H 1 ****1 0.0465 55 H 3.8834 2.6083 -0.7471 H 1 ****1 0.0465 56 H 6.0350 0.6037 -1.2377 H 1 ****1 0.0298 57 H 4.3548 0.5878 -1.7981 H 1 ****1 0.0298 58 H 5.7315 4.4527 2.4900 H 1 ****1 0.0358 59 H 6.3973 5.8278 1.6155 H 1 ****1 0.0358 60 H 8.6108 4.0279 1.5923 H 1 ****1 0.0267 61 H 8.4055 3.9735 3.0400 H 1 ****1 0.0267 62 H 6.0497 6.1992 0.5711 H 1 ****1 0.0230 63 H 6.8058 7.2204 1.7705 H 1 ****1 0.0230 64 H 5.4259 6.2394 2.2027 H 1 ****1 0.0230 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 am 28 24 25 1 29 25 14 1 30 26 27 1 31 26 28 2 32 27 29 1 33 29 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 10 39 1 43 11 40 1 44 13 41 1 45 14 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 24 54 1 58 24 55 1 59 25 56 1 60 25 57 1 61 27 58 1 62 27 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 30 64 1 @MOLECULE DC-LH-0000151 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5660 -0.0222 0.5800 C.ar 1 ****1 0.1962 2 N1 -2.9300 0.1989 0.7624 N.pl3 1 ****1 -0.2000 3 C2 -3.9689 -0.7044 0.2278 C.3 1 ****1 0.1545 4 C3 -5.2572 0.1178 0.3853 C.3 1 ****1 0.0571 5 C4 -4.7795 1.5144 0.0002 C.3 1 ****1 0.0174 6 C5 -3.3806 1.6036 0.6164 C.3 1 ****1 0.1398 7 C6 -0.6260 0.8509 1.1532 C.ar 1 ****1 0.0093 8 C7 0.7521 0.6873 0.9693 C.ar 1 ****1 -0.0435 9 C8 1.2412 -0.3790 0.2064 C.ar 1 ****1 0.0371 10 C9 0.3322 -1.2963 -0.3201 C.ar 1 ****1 -0.0435 11 C10 -1.0470 -1.1099 -0.1391 C.ar 1 ****1 0.0093 12 C11 2.7138 -0.5626 -0.0262 C.2 1 ****1 0.2441 13 N2 3.4483 0.6094 -0.0295 N.am 1 ****1 -0.3111 14 C12 4.8846 0.6519 -0.2405 C.3 1 ****1 0.0147 15 O1 3.1781 -1.6703 -0.2250 O.2 1 ****1 -0.2702 16 C13 -5.8234 0.1007 1.8074 C.3 1 ****1 0.1100 17 C14 -4.0550 -2.0679 0.9200 C.3 1 ****1 0.0092 18 C15 -4.6012 -2.0113 2.3406 C.3 1 ****1 -0.0444 19 C16 -5.9450 -1.3030 2.3747 C.3 1 ****1 -0.0210 20 F1 -7.0679 0.6593 1.7742 F 1 ****1 -0.2450 21 C17 5.2831 0.7363 -1.7277 C.3 1 ****1 -0.0254 22 C18 6.8166 0.7643 -1.8891 C.3 1 ****1 -0.0486 23 C19 7.4464 2.1276 -1.5907 C.3 1 ****1 -0.0502 24 C20 6.7983 3.2715 -2.3799 C.3 1 ****1 -0.0439 25 C21 5.2820 3.2715 -2.1523 C.3 1 ****1 -0.0502 26 C22 4.6337 1.9227 -2.4654 C.3 1 ****1 -0.0486 27 C23 7.1540 3.2112 -3.8697 C.3 1 ****1 -0.0624 28 H -3.7581 -0.9871 -0.7824 H 1 ****1 0.1060 29 H -6.0632 -0.2628 -0.2066 H 1 ****1 0.0395 30 H -5.4246 2.2642 0.4085 H 1 ****1 0.0332 31 H -4.7771 1.6743 -1.0578 H 1 ****1 0.0332 32 H -3.4210 2.0858 1.5707 H 1 ****1 0.1019 33 H -2.7119 2.1769 0.0089 H 1 ****1 0.1019 34 H -0.9626 1.6387 1.7286 H 1 ****1 0.0683 35 H 1.4105 1.3563 1.3984 H 1 ****1 0.0627 36 H 0.6752 -2.1158 -0.8451 H 1 ****1 0.0627 37 H -1.7012 -1.7952 -0.5483 H 1 ****1 0.0683 38 H 2.9730 1.4586 0.1189 H 1 ****1 0.1490 39 H 5.3150 -0.2347 0.1762 H 1 ****1 0.0465 40 H 5.2474 1.5395 0.2345 H 1 ****1 0.0465 41 H -5.1499 0.6459 2.4351 H 1 ****1 0.0656 42 H -3.0723 -2.4897 0.9545 H 1 ****1 0.0329 43 H -4.7397 -2.6604 0.3499 H 1 ****1 0.0329 44 H -3.9095 -1.4812 2.9615 H 1 ****1 0.0268 45 H -4.7317 -3.0115 2.6978 H 1 ****1 0.0268 46 H -6.2864 -1.2449 3.3871 H 1 ****1 0.0293 47 H -6.6419 -1.8562 1.7805 H 1 ****1 0.0293 48 H 4.9026 -0.1512 -2.1887 H 1 ****1 0.0316 49 H 7.0543 0.4967 -2.8974 H 1 ****1 0.0269 50 H 7.2169 0.0741 -1.1760 H 1 ****1 0.0269 51 H 8.4856 2.0857 -1.8419 H 1 ****1 0.0268 52 H 7.2952 2.3298 -0.5509 H 1 ****1 0.0268 53 H 7.1923 4.1974 -2.0160 H 1 ****1 0.0298 54 H 4.8421 4.0163 -2.7822 H 1 ****1 0.0268 55 H 5.1128 3.4764 -1.1158 H 1 ****1 0.0268 56 H 4.7096 1.7480 -3.5183 H 1 ****1 0.0269 57 H 3.6184 1.9795 -2.1327 H 1 ****1 0.0269 58 H 6.7818 2.2997 -4.2886 H 1 ****1 0.0232 59 H 8.2172 3.2485 -3.9843 H 1 ****1 0.0232 60 H 6.7113 4.0434 -4.3760 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 27 1 29 25 26 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 27 60 1 @MOLECULE DC-LH-0000152 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5206 0.2081 0.6450 C.ar 1 ****1 0.1962 2 N1 -2.9090 0.2900 0.7633 N.pl3 1 ****1 -0.2000 3 C2 -3.7218 -0.9279 0.9587 C.3 1 ****1 0.1545 4 C3 -5.1240 -0.5057 0.5060 C.3 1 ****1 0.0571 5 C4 -4.8048 0.4091 -0.6748 C.3 1 ****1 0.0174 6 C5 -3.5736 1.1854 -0.2074 C.3 1 ****1 0.1398 7 C6 -0.7510 1.3768 0.5064 C.ar 1 ****1 0.0093 8 C7 0.6338 1.3293 0.2996 C.ar 1 ****1 -0.0435 9 C8 1.2831 0.0936 0.2450 C.ar 1 ****1 0.0371 10 C9 0.5506 -1.0712 0.4767 C.ar 1 ****1 -0.0435 11 C10 -0.8274 -1.0098 0.6678 C.ar 1 ****1 0.0093 12 C11 2.7291 -0.0467 -0.0433 C.2 1 ****1 0.2441 13 N2 3.3039 0.9113 -0.8470 N.am 1 ****1 -0.3111 14 C12 4.6850 0.7860 -1.2730 C.3 1 ****1 0.0147 15 O1 3.3434 -1.0232 0.3945 O.2 1 ****1 -0.2702 16 C13 -5.9217 0.2238 1.5831 C.3 1 ****1 0.1100 17 C14 -3.6447 -1.4642 2.3932 C.3 1 ****1 0.0092 18 C15 -4.4660 -0.6673 3.3982 C.3 1 ****1 -0.0444 19 C16 -5.8972 -0.5089 2.9131 C.3 1 ****1 -0.0210 20 F1 -7.2156 0.3123 1.1615 F 1 ****1 -0.2450 21 C17 5.3316 2.1437 -1.6037 C.3 1 ****1 -0.0254 22 C18 6.7760 1.9574 -2.0979 C.3 1 ****1 -0.0488 23 C19 7.7314 1.5190 -0.9845 C.3 1 ****1 -0.0528 24 C20 7.6690 2.4379 0.2351 C.3 1 ****1 -0.0530 25 C21 6.2396 2.6714 0.7175 C.3 1 ****1 -0.0528 26 C22 5.3475 3.1381 -0.4299 C.3 1 ****1 -0.0488 27 H -3.3712 -1.7650 0.3920 H 1 ****1 0.1060 28 H -5.7499 -1.3404 0.2684 H 1 ****1 0.0395 29 H -5.6205 1.0719 -0.8758 H 1 ****1 0.0332 30 H -4.6356 -0.1297 -1.5837 H 1 ****1 0.0332 31 H -3.8620 2.1027 0.2620 H 1 ****1 0.1019 32 H -2.9297 1.4492 -1.0202 H 1 ****1 0.1019 33 H -1.2192 2.2950 0.5584 H 1 ****1 0.0683 34 H 1.1716 2.2030 0.1882 H 1 ****1 0.0627 35 H 1.0327 -1.9831 0.5066 H 1 ****1 0.0627 36 H -1.3518 -1.8836 0.8304 H 1 ****1 0.0683 37 H 2.7730 1.6887 -1.1354 H 1 ****1 0.1490 38 H 4.7189 0.1690 -2.1466 H 1 ****1 0.0465 39 H 5.2350 0.3555 -0.4623 H 1 ****1 0.0465 40 H -5.4809 1.1871 1.7328 H 1 ****1 0.0656 41 H -2.6212 -1.4452 2.7047 H 1 ****1 0.0329 42 H -4.0521 -2.4535 2.3758 H 1 ****1 0.0329 43 H -4.0274 0.3008 3.5219 H 1 ****1 0.0268 44 H -4.4738 -1.1919 4.3307 H 1 ****1 0.0268 45 H -6.4553 0.0500 3.6349 H 1 ****1 0.0293 46 H -6.3322 -1.4782 2.7860 H 1 ****1 0.0293 47 H 4.7127 2.5603 -2.3707 H 1 ****1 0.0316 48 H 7.1225 2.8865 -2.4997 H 1 ****1 0.0268 49 H 6.7666 1.1843 -2.8376 H 1 ****1 0.0268 50 H 8.7305 1.5244 -1.3675 H 1 ****1 0.0265 51 H 7.4365 0.5398 -0.6695 H 1 ****1 0.0265 52 H 8.1025 3.3814 -0.0235 H 1 ****1 0.0265 53 H 8.2068 1.9626 1.0286 H 1 ****1 0.0265 54 H 6.2458 3.4191 1.4829 H 1 ****1 0.0265 55 H 5.8523 1.7498 1.0989 H 1 ****1 0.0265 56 H 5.7083 4.0812 -0.7837 H 1 ****1 0.0268 57 H 4.3483 3.2155 -0.0549 H 1 ****1 0.0268 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 @MOLECULE DC-LH-0000153 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4750 -0.0147 0.5034 C.ar 1 ****1 0.1962 2 N1 -2.8676 -0.0539 0.5564 N.pl3 1 ****1 -0.2000 3 C2 -3.6766 1.1810 0.6006 C.3 1 ****1 0.1545 4 C3 -5.0643 0.6668 1.0017 C.3 1 ****1 0.0571 5 C4 -4.7083 -0.3890 2.0461 C.3 1 ****1 0.0174 6 C5 -3.4472 -1.0523 1.4844 C.3 1 ****1 0.1398 7 C6 -0.7508 1.1854 0.5054 C.ar 1 ****1 0.0093 8 C7 0.6444 1.2105 0.4581 C.ar 1 ****1 -0.0435 9 C8 1.3622 0.0192 0.4106 C.ar 1 ****1 0.0371 10 C9 0.6729 -1.1952 0.4098 C.ar 1 ****1 -0.0435 11 C10 -0.7285 -1.2037 0.4312 C.ar 1 ****1 0.0093 12 C11 2.8482 0.1044 0.3837 C.2 1 ****1 0.2441 13 N2 3.4950 -0.9146 -0.2821 N.am 1 ****1 -0.3111 14 C12 4.9391 -0.9801 -0.3877 C.3 1 ****1 0.0147 15 O1 3.4206 1.0520 0.8973 O.2 1 ****1 -0.2702 16 C13 -5.8403 0.0584 -0.1677 C.3 1 ****1 0.1100 17 C14 -3.6849 1.9778 -0.7086 C.3 1 ****1 0.0092 18 C15 -4.4568 1.3064 -1.8347 C.3 1 ****1 -0.0444 19 C16 -5.8675 0.9649 -1.3875 C.3 1 ****1 -0.0210 20 F1 -7.1250 -0.1508 0.2401 F 1 ****1 -0.2450 21 C17 5.5805 -1.7403 0.7892 C.3 1 ****1 -0.0253 22 C18 7.1161 -1.7720 0.6732 C.3 1 ****1 -0.0462 23 C19 7.6221 -2.7290 -0.4077 C.3 1 ****1 -0.0214 24 C20 7.0572 -4.1306 -0.2213 C.3 1 ****1 0.1010 25 C21 5.5371 -4.1304 -0.1385 C.3 1 ****1 -0.0214 26 C22 5.0271 -3.1699 0.9359 C.3 1 ****1 -0.0462 27 F2 7.5500 -4.6427 0.9418 F 1 ****1 -0.2455 28 H -3.2772 1.8987 1.2864 H 1 ****1 0.1060 29 H -5.7129 1.4417 1.3536 H 1 ****1 0.0395 30 H -5.4989 -1.1022 2.1512 H 1 ****1 0.0332 31 H -4.5563 0.0284 3.0195 H 1 ****1 0.0332 32 H -3.6969 -1.9514 0.9609 H 1 ****1 0.1019 33 H -2.7605 -1.3276 2.2574 H 1 ****1 0.1019 34 H -1.2654 2.0792 0.5430 H 1 ****1 0.0683 35 H 1.1439 2.1135 0.4583 H 1 ****1 0.0627 36 H 1.1947 -2.0854 0.3935 H 1 ****1 0.0627 37 H -1.2257 -2.1072 0.3928 H 1 ****1 0.0683 38 H 2.9563 -1.6240 -0.7014 H 1 ****1 0.1490 39 H 5.3278 0.0166 -0.4056 H 1 ****1 0.0465 40 H 5.1767 -1.5099 -1.2864 H 1 ****1 0.0465 41 H -5.3512 -0.8505 -0.4497 H 1 ****1 0.0656 42 H -2.6724 2.1119 -1.0276 H 1 ****1 0.0329 43 H -4.1779 2.9052 -0.5043 H 1 ****1 0.0329 44 H -3.9513 0.4076 -2.1202 H 1 ****1 0.0268 45 H -4.5118 1.9801 -2.6642 H 1 ****1 0.0268 46 H -6.3774 0.4656 -2.1848 H 1 ****1 0.0293 47 H -6.3758 1.8709 -1.1313 H 1 ****1 0.0293 48 H 5.3172 -1.1985 1.6736 H 1 ****1 0.0316 49 H 7.5215 -2.0785 1.6148 H 1 ****1 0.0269 50 H 7.4334 -0.7878 0.3985 H 1 ****1 0.0269 51 H 8.6900 -2.7753 -0.3588 H 1 ****1 0.0293 52 H 7.2997 -2.3611 -1.3593 H 1 ****1 0.0293 53 H 7.3441 -4.7183 -1.0682 H 1 ****1 0.0651 54 H 5.2028 -5.1197 0.0945 H 1 ****1 0.0293 55 H 5.1526 -3.8069 -1.0832 H 1 ****1 0.0293 56 H 5.3154 -3.5487 1.8942 H 1 ****1 0.0269 57 H 3.9642 -3.1104 0.8283 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 27 1 29 25 26 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 @MOLECULE DC-LH-0000154 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4672 -0.1611 0.4397 C.ar 1 ****1 0.1962 2 N1 -2.8454 -0.0345 0.5484 N.pl3 1 ****1 -0.2000 3 C2 -3.6702 -1.0247 1.2581 C.3 1 ****1 0.1545 4 C3 -5.0860 -0.5514 0.9129 C.3 1 ****1 0.0571 5 C4 -4.9398 -0.2521 -0.5803 C.3 1 ****1 0.0174 6 C5 -3.5312 0.3516 -0.7041 C.3 1 ****1 0.1398 7 C6 -0.6797 0.9970 0.3537 C.ar 1 ****1 0.0093 8 C7 0.7147 0.9241 0.2493 C.ar 1 ****1 -0.0435 9 C8 1.3532 -0.3193 0.2233 C.ar 1 ****1 0.0371 10 C9 0.5815 -1.4825 0.2865 C.ar 1 ****1 -0.0435 11 C10 -0.8121 -1.3967 0.4037 C.ar 1 ****1 0.0093 12 C11 2.8354 -0.3643 0.0962 C.2 1 ****1 0.2441 13 N2 3.4809 -1.4383 0.6783 N.am 1 ****1 -0.3111 14 C12 4.9290 -1.5586 0.6783 C.3 1 ****1 0.0147 15 O1 3.4250 0.5441 -0.4887 O.2 1 ****1 -0.2702 16 C13 -5.4919 0.7031 1.6924 C.3 1 ****1 0.1100 17 C14 -3.4039 -1.0760 2.7614 C.3 1 ****1 0.0092 18 C15 -3.8071 0.2024 3.4886 C.3 1 ****1 -0.0444 19 C16 -5.2538 0.5701 3.1889 C.3 1 ****1 -0.0210 20 F1 -6.8231 0.9187 1.4856 F 1 ****1 -0.2450 21 C17 5.4149 -2.8452 -0.0180 C.3 1 ****1 -0.0254 22 C18 6.9511 -2.9754 0.0403 C.3 1 ****1 -0.0475 23 C19 7.6900 -2.1110 -0.9861 C.3 1 ****1 -0.0364 24 C20 7.1669 -2.2918 -2.4109 C.3 1 ****1 0.0340 25 C21 5.6533 -2.0947 -2.4651 C.3 1 ****1 -0.0364 26 C22 4.8991 -2.9693 -1.4632 C.3 1 ****1 -0.0475 27 Cl1 7.6130 -3.9112 -3.0420 Cl 1 ****1 -0.1218 28 H -3.4690 -2.0336 0.9640 H 1 ****1 0.1060 29 H -5.8469 -1.2631 1.1568 H 1 ****1 0.0395 30 H -5.6828 0.4474 -0.9022 H 1 ****1 0.0332 31 H -5.0691 -1.1228 -1.1887 H 1 ****1 0.0332 32 H -3.5836 1.4166 -0.7927 H 1 ****1 0.1019 33 H -3.0151 -0.0000 -1.5730 H 1 ****1 0.1019 34 H -1.1377 1.9217 0.3677 H 1 ****1 0.0683 35 H 1.2725 1.7904 0.1914 H 1 ****1 0.0627 36 H 1.0390 -2.4068 0.2468 H 1 ****1 0.0627 37 H -1.3676 -2.2643 0.4649 H 1 ****1 0.0683 38 H 2.9434 -2.1436 1.1060 H 1 ****1 0.1490 39 H 5.2726 -1.5662 1.6916 H 1 ****1 0.0465 40 H 5.3243 -0.7258 0.1350 H 1 ****1 0.0465 41 H -4.8904 1.5155 1.3413 H 1 ****1 0.0656 42 H -2.3578 -1.2391 2.9158 H 1 ****1 0.0329 43 H -3.9989 -1.8699 3.1620 H 1 ****1 0.0329 44 H -3.1703 1.0012 3.1705 H 1 ****1 0.0268 45 H -3.7088 0.0399 4.5417 H 1 ****1 0.0268 46 H -5.4817 1.5023 3.6622 H 1 ****1 0.0293 47 H -5.8846 -0.2089 3.5632 H 1 ****1 0.0293 48 H 4.9934 -3.6619 0.5299 H 1 ****1 0.0316 49 H 7.2086 -3.9992 -0.1345 H 1 ****1 0.0269 50 H 7.2538 -2.6333 1.0079 H 1 ****1 0.0269 51 H 8.7272 -2.3733 -0.9684 H 1 ****1 0.0279 52 H 7.5304 -1.0882 -0.7153 H 1 ****1 0.0279 53 H 7.6216 -1.5472 -3.0304 H 1 ****1 0.0465 54 H 5.3135 -2.3352 -3.4508 H 1 ****1 0.0279 55 H 5.4548 -1.0744 -2.2112 H 1 ****1 0.0279 56 H 4.9937 -3.9904 -1.7686 H 1 ****1 0.0269 57 H 3.8827 -2.6348 -1.4610 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 27 1 29 25 26 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 @MOLECULE DC-LH-0000155 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5366 -0.1431 0.4473 C.ar 1 ****1 0.1962 2 N1 -2.9167 -0.0244 0.5725 N.pl3 1 ****1 -0.2000 3 C2 -3.7233 -1.0687 1.2264 C.3 1 ****1 0.1545 4 C3 -5.1503 -0.6980 0.8060 C.3 1 ****1 0.0571 5 C4 -4.9387 -0.3185 -0.6600 C.3 1 ****1 0.0174 6 C5 -3.5996 0.4298 -0.6570 C.3 1 ****1 0.1398 7 C6 -0.7635 1.0263 0.4314 C.ar 1 ****1 0.0093 8 C7 0.6297 0.9806 0.3198 C.ar 1 ****1 -0.0435 9 C8 1.2844 -0.2473 0.1910 C.ar 1 ****1 0.0371 10 C9 0.5292 -1.4235 0.2084 C.ar 1 ****1 -0.0435 11 C10 -0.8660 -1.3668 0.3359 C.ar 1 ****1 0.0093 12 C11 2.7671 -0.3396 0.0318 C.2 1 ****1 0.2441 13 N2 3.3641 0.7397 -0.5860 N.am 1 ****1 -0.3111 14 C12 4.7884 0.8189 -0.8518 C.3 1 ****1 0.0147 15 O1 3.3729 -1.3350 0.3986 O.2 1 ****1 -0.2702 16 C13 -5.7312 0.4702 1.6051 C.3 1 ****1 0.1100 17 C14 -3.5212 -1.1145 2.7415 C.3 1 ****1 0.0092 18 C15 -4.1069 0.0902 3.4722 C.3 1 ****1 -0.0444 19 C16 -5.5702 0.2914 3.1057 C.3 1 ****1 -0.0210 20 F1 -7.0630 0.5561 1.3215 F 1 ****1 -0.2450 21 C17 5.0632 1.6596 -2.1152 C.3 1 ****1 -0.0254 22 C18 4.4414 1.0478 -3.3827 C.3 1 ****1 -0.0483 23 C19 5.1790 -0.2011 -3.8619 C.3 1 ****1 -0.0417 24 C20 6.6776 0.0456 -4.0869 C.3 1 ****1 0.0544 25 C21 7.3143 0.6700 -2.8340 C.3 1 ****1 -0.0417 26 C22 6.5648 1.9039 -2.3260 C.3 1 ****1 -0.0483 27 C23 6.9679 0.8391 -5.3689 C.3 1 ****1 0.3929 28 F2 5.8461 1.1545 -6.0517 F 1 ****1 -0.1704 29 F3 7.6314 1.9905 -5.1313 F 1 ****1 -0.1704 30 F4 7.7416 0.1035 -6.2036 F 1 ****1 -0.1704 31 H -3.4530 -2.0614 0.9325 H 1 ****1 0.1060 32 H -5.8555 -1.4854 0.9720 H 1 ****1 0.0395 33 H -5.7282 0.3149 -1.0073 H 1 ****1 0.0332 34 H -4.9355 -1.1683 -1.3103 H 1 ****1 0.0332 35 H -3.7589 1.4875 -0.6309 H 1 ****1 0.1019 36 H -3.0234 0.2307 -1.5363 H 1 ****1 0.1019 37 H -1.2336 1.9422 0.5037 H 1 ****1 0.0683 38 H 1.1759 1.8562 0.3326 H 1 ****1 0.0627 39 H 1.0008 -2.3378 0.1270 H 1 ****1 0.0627 40 H -1.4090 -2.2442 0.3478 H 1 ****1 0.0683 41 H 2.7949 1.4947 -0.8604 H 1 ****1 0.1490 42 H 5.1737 -0.1687 -0.9969 H 1 ****1 0.0465 43 H 5.2678 1.2866 -0.0174 H 1 ****1 0.0465 44 H -5.2001 1.3563 1.3265 H 1 ****1 0.0656 45 H -2.4708 -1.1538 2.9417 H 1 ****1 0.0329 46 H -4.0364 -1.9806 3.1010 H 1 ****1 0.0329 47 H -3.5547 0.9659 3.2017 H 1 ****1 0.0268 48 H -4.0400 -0.0844 4.5258 H 1 ****1 0.0268 49 H -5.9401 1.1628 3.6045 H 1 ****1 0.0293 50 H -6.1217 -0.5738 3.4091 H 1 ****1 0.0293 51 H 4.5875 2.6027 -1.9445 H 1 ****1 0.0316 52 H 4.4663 1.7797 -4.1629 H 1 ****1 0.0269 53 H 3.4401 0.7574 -3.1418 H 1 ****1 0.0269 54 H 4.7429 -0.5235 -4.7843 H 1 ****1 0.0271 55 H 5.0849 -0.9449 -3.0985 H 1 ****1 0.0271 56 H 7.1429 -0.9049 -4.2445 H 1 ****1 0.0387 57 H 8.3184 0.9553 -3.0693 H 1 ****1 0.0271 58 H 7.2762 -0.0661 -2.0584 H 1 ****1 0.0271 59 H 6.6835 2.6912 -3.0408 H 1 ****1 0.0269 60 H 6.9810 2.1572 -1.3734 H 1 ****1 0.0269 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 27 1 29 25 26 1 30 26 21 1 31 27 28 1 32 27 29 1 33 27 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 10 39 1 43 11 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 16 44 1 48 17 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 19 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 23 55 1 59 24 56 1 60 25 57 1 61 25 58 1 62 26 59 1 63 26 60 1 @MOLECULE DC-LH-0000156 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5074 -0.0573 0.3752 C.ar 1 ****1 0.1962 2 N1 -2.8871 0.0216 0.5411 N.pl3 1 ****1 -0.2000 3 C2 -3.6491 1.1393 -0.0413 C.3 1 ****1 0.1545 4 C3 -5.0079 0.9955 0.6477 C.3 1 ****1 0.0571 5 C4 -4.5771 0.7053 2.0866 C.3 1 ****1 0.0174 6 C5 -3.3412 -0.1944 1.9328 C.3 1 ****1 0.1398 7 C6 -0.6831 1.0673 0.2435 C.ar 1 ****1 0.0093 8 C7 0.7027 0.9425 0.1081 C.ar 1 ****1 -0.0435 9 C8 1.2953 -0.3210 0.1059 C.ar 1 ****1 0.0371 10 C9 0.4823 -1.4575 0.1847 C.ar 1 ****1 -0.0435 11 C10 -0.9015 -1.3208 0.3344 C.ar 1 ****1 0.0093 12 C11 2.7814 -0.4262 0.0342 C.2 1 ****1 0.2441 13 N2 3.3204 -1.5348 0.6460 N.am 1 ****1 -0.3111 14 C12 4.7464 -1.7859 0.7385 C.3 1 ****1 0.0147 15 O1 3.4461 0.4566 -0.5045 O.2 1 ****1 -0.2702 16 C13 -5.8447 -0.1466 0.0690 C.3 1 ****1 0.1100 17 C14 -3.7226 1.0827 -1.5660 C.3 1 ****1 0.0092 18 C15 -4.5586 -0.0809 -2.0874 C.3 1 ****1 -0.0444 19 C16 -5.9403 -0.0910 -1.4483 C.3 1 ****1 -0.0210 20 F1 -7.1044 -0.0513 0.5841 F 1 ****1 -0.2450 21 C17 5.3767 -1.1772 2.0067 C.3 1 ****1 -0.0252 22 C18 6.8891 -1.4628 2.0717 C.3 1 ****1 -0.0488 23 C19 7.2182 -2.9081 2.4462 C.3 1 ****1 -0.0525 24 C20 6.5237 -3.3274 3.7387 C.3 1 ****1 -0.0504 25 C21 5.0084 -3.1152 3.6528 C.3 1 ****1 -0.0436 26 C22 4.6914 -1.6533 3.3034 C.3 1 ****1 -0.0462 27 C23 4.3321 -3.5135 4.9637 C.3 1 ****1 -0.0624 28 H -3.1990 2.0961 0.1226 H 1 ****1 0.1060 29 H -5.6402 1.8512 0.5339 H 1 ****1 0.0395 30 H -5.3530 0.1972 2.6203 H 1 ****1 0.0332 31 H -4.3701 1.5966 2.6412 H 1 ****1 0.0332 32 H -3.6003 -1.2207 2.0898 H 1 ****1 0.1019 33 H -2.5798 0.0398 2.6471 H 1 ****1 0.1019 34 H -1.1077 2.0080 0.2464 H 1 ****1 0.0683 35 H 1.2886 1.7863 0.0097 H 1 ****1 0.0627 36 H 0.9045 -2.3977 0.1322 H 1 ****1 0.0627 37 H -1.4877 -2.1662 0.4165 H 1 ****1 0.0683 38 H 2.7051 -2.1932 1.0424 H 1 ****1 0.1490 39 H 5.2250 -1.3613 -0.1192 H 1 ****1 0.0465 40 H 4.8855 -2.8457 0.7852 H 1 ****1 0.0465 41 H -5.3698 -1.0692 0.3301 H 1 ****1 0.0656 42 H -2.7288 0.9858 -1.9504 H 1 ****1 0.0329 43 H -4.1960 1.9846 -1.8938 H 1 ****1 0.0329 44 H -4.0605 -0.9997 -1.8581 H 1 ****1 0.0268 45 H -4.6737 0.0299 -3.1454 H 1 ****1 0.0268 46 H -6.4792 -0.9476 -1.7956 H 1 ****1 0.0293 47 H -6.4471 0.8105 -1.7229 H 1 ****1 0.0293 48 H 5.2241 -0.1206 1.9349 H 1 ****1 0.0316 49 H 7.3255 -0.8150 2.8030 H 1 ****1 0.0268 50 H 7.2853 -1.2920 1.0925 H 1 ****1 0.0268 51 H 8.2764 -3.0007 2.5752 H 1 ****1 0.0265 52 H 6.8712 -3.5444 1.6591 H 1 ****1 0.0265 53 H 6.9118 -2.7443 4.5476 H 1 ****1 0.0268 54 H 6.7096 -4.3690 3.8986 H 1 ****1 0.0268 55 H 4.6235 -3.7410 2.8750 H 1 ****1 0.0298 56 H 5.0201 -1.0317 4.1099 H 1 ****1 0.0271 57 H 3.6348 -1.5849 3.1487 H 1 ****1 0.0271 58 H 4.7028 -2.8991 5.7574 H 1 ****1 0.0232 59 H 4.5457 -4.5399 5.1777 H 1 ****1 0.0232 60 H 3.2742 -3.3806 4.8740 H 1 ****1 0.0232 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 27 60 1 @MOLECULE DC-LH-0000157 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5100 -0.0696 0.4394 C.ar 1 ****1 0.1962 2 N1 -2.9045 -0.0705 0.5202 N.pl3 1 ****1 -0.2000 3 C2 -3.6506 1.2061 0.5249 C.3 1 ****1 0.1545 4 C3 -5.0252 0.8137 1.0680 C.3 1 ****1 0.0571 5 C4 -4.6426 -0.1916 2.1528 C.3 1 ****1 0.0174 6 C5 -3.4813 -0.9789 1.5358 C.3 1 ****1 0.1398 7 C6 -0.7617 1.1168 0.4113 C.ar 1 ****1 0.0093 8 C7 0.6281 1.1169 0.3312 C.ar 1 ****1 -0.0435 9 C8 1.3256 -0.0885 0.2755 C.ar 1 ****1 0.0371 10 C9 0.6096 -1.2895 0.2751 C.ar 1 ****1 -0.0435 11 C10 -0.7919 -1.2738 0.3529 C.ar 1 ****1 0.0093 12 C11 2.8067 -0.0417 0.1763 C.2 1 ****1 0.2441 13 N2 3.4900 -1.1047 0.7124 N.am 1 ****1 -0.3111 14 C12 4.9404 -1.1880 0.6907 C.3 1 ****1 0.0148 15 O1 3.3593 0.9313 -0.3433 O.2 1 ****1 -0.2702 16 C13 -5.9368 0.1934 0.0121 C.3 1 ****1 0.1100 17 C14 -3.6943 1.8973 -0.8418 C.3 1 ****1 0.0092 18 C15 -4.6103 1.2142 -1.8469 C.3 1 ****1 -0.0444 19 C16 -5.9995 1.0201 -1.2623 C.3 1 ****1 -0.0210 20 F1 -7.1939 0.1141 0.5357 F 1 ****1 -0.2450 21 C17 5.6035 -0.4864 1.8929 C.3 1 ****1 -0.0241 22 C18 7.1405 -0.5803 1.8364 C.3 1 ****1 -0.0487 23 C19 7.7024 -1.9493 2.2242 C.3 1 ****1 -0.0514 24 C20 7.1324 -2.4758 3.5395 C.3 1 ****1 -0.0367 25 C21 5.6077 -2.4092 3.5720 C.3 1 ****1 0.0343 26 C22 5.0954 -1.0063 3.2489 C.3 1 ****1 -0.0324 27 Cl1 5.0183 -2.9011 5.1880 Cl 1 ****1 -0.1218 28 H -3.1783 1.9530 1.1281 H 1 ****1 0.1060 29 H -5.5963 1.6489 1.4162 H 1 ****1 0.0395 30 H -5.4640 -0.8393 2.3779 H 1 ****1 0.0332 31 H -4.3761 0.2798 3.0756 H 1 ****1 0.0332 32 H -3.8370 -1.8783 1.0781 H 1 ****1 0.1019 33 H -2.7599 -1.2746 2.2686 H 1 ****1 0.1019 34 H -1.2586 2.0204 0.4514 H 1 ****1 0.0683 35 H 1.1429 2.0112 0.3130 H 1 ****1 0.0627 36 H 1.1123 -2.1890 0.2175 H 1 ****1 0.0627 37 H -1.3068 -2.1681 0.3464 H 1 ****1 0.0683 38 H 2.9788 -1.8371 1.1266 H 1 ****1 0.1490 39 H 5.2946 -0.7298 -0.2090 H 1 ****1 0.0465 40 H 5.2016 -2.2244 0.7417 H 1 ****1 0.0465 41 H -5.5425 -0.7679 -0.2436 H 1 ****1 0.0656 42 H -2.7030 1.9117 -1.2444 H 1 ****1 0.0329 43 H -4.0857 2.8801 -0.6815 H 1 ****1 0.0329 44 H -4.2006 0.2595 -2.1032 H 1 ****1 0.0268 45 H -4.6866 1.8314 -2.7176 H 1 ****1 0.0268 46 H -6.6143 0.5156 -1.9782 H 1 ****1 0.0293 47 H -6.4114 1.9798 -1.0294 H 1 ****1 0.0293 48 H 5.3180 0.5418 1.8145 H 1 ****1 0.0316 49 H 7.5456 0.1499 2.5055 H 1 ****1 0.0268 50 H 7.4205 -0.4117 0.8176 H 1 ****1 0.0268 51 H 8.7648 -1.8671 2.3214 H 1 ****1 0.0266 52 H 7.4247 -2.6395 1.4552 H 1 ****1 0.0266 53 H 7.5207 -1.8871 4.3441 H 1 ****1 0.0279 54 H 7.4194 -3.5021 3.6356 H 1 ****1 0.0279 55 H 5.2350 -3.0777 2.8243 H 1 ****1 0.0465 56 H 5.4230 -0.3369 4.0167 H 1 ****1 0.0282 57 H 4.0279 -1.0561 3.1965 H 1 ****1 0.0282 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 21 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 26 57 1 @MOLECULE DC-LH-0000158 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5250 -0.0753 0.5452 C.ar 1 ****1 0.1962 2 N1 -2.9066 0.0227 0.6940 N.pl3 1 ****1 -0.2000 3 C2 -3.7474 -1.1534 0.9995 C.3 1 ****1 0.1545 4 C3 -5.1670 -0.6612 0.6933 C.3 1 ****1 0.0571 5 C4 -4.9345 0.1942 -0.5498 C.3 1 ****1 0.0174 6 C5 -3.6088 0.9043 -0.2623 C.3 1 ****1 0.1398 7 C6 -0.7387 1.0655 0.3035 C.ar 1 ****1 0.0093 8 C7 0.6579 0.9886 0.1783 C.ar 1 ****1 -0.0435 9 C8 1.3027 -0.2415 0.3100 C.ar 1 ****1 0.0371 10 C9 0.5456 -1.3821 0.5635 C.ar 1 ****1 -0.0435 11 C10 -0.8429 -1.2937 0.6657 C.ar 1 ****1 0.0093 12 C11 2.7888 -0.3132 0.2134 C.2 1 ****1 0.2441 13 N2 3.2903 -1.5170 -0.2343 N.am 1 ****1 -0.3111 14 C12 4.7078 -1.7275 -0.4599 C.3 1 ****1 0.0150 15 O1 3.4762 0.6489 0.5045 O.2 1 ****1 -0.2702 16 C13 -5.7857 0.1587 1.8257 C.3 1 ****1 0.1100 17 C14 -3.5861 -1.6924 2.4269 C.3 1 ****1 0.0092 18 C15 -4.2125 -0.8125 3.4997 C.3 1 ****1 -0.0444 19 C16 -5.6689 -0.5283 3.1754 C.3 1 ****1 -0.0210 20 F1 -7.1090 0.3339 1.5455 F 1 ****1 -0.2450 21 C17 5.0624 -3.2300 -0.4346 C.3 1 ****1 -0.0229 22 C18 4.6920 -3.8904 0.9101 C.3 1 ****1 -0.0485 23 C19 5.5895 -3.4341 2.0575 C.3 1 ****1 -0.0527 24 C20 7.0672 -3.6386 1.7373 C.3 1 ****1 -0.0528 25 C21 7.4666 -3.0307 0.3940 C.3 1 ****1 -0.0502 26 C22 6.5533 -3.5164 -0.7415 C.3 1 ****1 -0.0396 27 C23 7.0077 -2.9495 -2.0865 C.3 1 ****1 -0.0621 28 H -3.4672 -2.0057 0.4164 H 1 ****1 0.1060 29 H -5.8633 -1.4632 0.5627 H 1 ****1 0.0395 30 H -5.7261 0.9025 -0.6786 H 1 ****1 0.0332 31 H -4.9076 -0.3833 -1.4502 H 1 ****1 0.0332 32 H -3.7834 1.8669 0.1711 H 1 ****1 0.1019 33 H -3.0384 1.0698 -1.1523 H 1 ****1 0.1019 34 H -1.2007 1.9841 0.2157 H 1 ****1 0.0683 35 H 1.2069 1.8417 -0.0109 H 1 ****1 0.0627 36 H 1.0128 -2.2954 0.6762 H 1 ****1 0.0627 37 H -1.3861 -2.1544 0.8359 H 1 ****1 0.0683 38 H 2.6657 -2.2582 -0.4066 H 1 ****1 0.1490 39 H 5.2610 -1.2259 0.3064 H 1 ****1 0.0465 40 H 4.9580 -1.3375 -1.4243 H 1 ****1 0.0465 41 H -5.2580 1.0874 1.8878 H 1 ****1 0.0656 42 H -2.5405 -1.7830 2.6353 H 1 ****1 0.0329 43 H -4.0981 -2.6313 2.4611 H 1 ****1 0.0329 44 H -3.6772 0.1124 3.5527 H 1 ****1 0.0268 45 H -4.1617 -1.3240 4.4382 H 1 ****1 0.0268 46 H -6.0811 0.1069 3.9313 H 1 ****1 0.0293 47 H -6.2042 -1.4541 3.1414 H 1 ****1 0.0293 48 H 4.4743 -3.6599 -1.2184 H 1 ****1 0.0318 49 H 4.7818 -4.9516 0.8066 H 1 ****1 0.0269 50 H 3.6902 -3.5995 1.1480 H 1 ****1 0.0269 51 H 5.3441 -3.9966 2.9340 H 1 ****1 0.0265 52 H 5.4247 -2.3883 2.2128 H 1 ****1 0.0265 53 H 7.2702 -4.6888 1.7122 H 1 ****1 0.0265 54 H 7.6350 -3.1450 2.4981 H 1 ****1 0.0265 55 H 8.4752 -3.3112 0.1723 H 1 ****1 0.0268 56 H 7.3725 -1.9673 0.4670 H 1 ****1 0.0268 57 H 6.6396 -4.5806 -0.8118 H 1 ****1 0.0301 58 H 6.9389 -1.8820 -2.0651 H 1 ****1 0.0233 59 H 6.3808 -3.3318 -2.8648 H 1 ****1 0.0233 60 H 8.0214 -3.2380 -2.2709 H 1 ****1 0.0233 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 26 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 27 60 1 @MOLECULE DC-LH-0000159 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5220 0.1300 0.4553 C.ar 1 ****1 0.1962 2 N1 -2.9061 0.1318 0.5507 N.pl3 1 ****1 -0.2000 3 C2 -3.7136 1.3638 0.6143 C.3 1 ****1 0.1545 4 C3 -5.1156 0.8260 0.9366 C.3 1 ****1 0.0571 5 C4 -4.8003 -0.2788 1.9426 C.3 1 ****1 0.0174 6 C5 -3.5209 -0.9151 1.3942 C.3 1 ****1 0.1398 7 C6 -0.7580 1.3022 0.4458 C.ar 1 ****1 0.0093 8 C7 0.6306 1.2800 0.2938 C.ar 1 ****1 -0.0435 9 C8 1.3118 0.0685 0.1748 C.ar 1 ****1 0.0371 10 C9 0.5766 -1.1177 0.2056 C.ar 1 ****1 -0.0435 11 C10 -0.8185 -1.0780 0.3252 C.ar 1 ****1 0.0093 12 C11 2.7968 0.1268 0.0430 C.2 1 ****1 0.2441 13 N2 3.4631 -1.0711 -0.1101 N.am 1 ****1 -0.3110 14 C12 4.9046 -1.1317 -0.2388 C.3 1 ****1 0.0161 15 O1 3.3714 1.2058 0.0800 O.2 1 ****1 -0.2702 16 C13 -5.8402 0.2616 -0.2890 C.3 1 ****1 0.1100 17 C14 -3.6914 2.2201 -0.6575 C.3 1 ****1 0.0092 18 C15 -4.4053 1.5879 -1.8435 C.3 1 ****1 -0.0444 19 C16 -5.8297 1.2157 -1.4712 C.3 1 ****1 -0.0210 20 F1 -7.1372 0.0222 0.0588 F 1 ****1 -0.2450 21 C17 5.5485 -1.9078 0.9271 C.3 1 ****1 -0.0092 22 C18 5.2518 -1.2590 2.2976 C.3 1 ****1 -0.0475 23 C19 5.9926 0.0616 2.5029 C.3 1 ****1 -0.0527 24 C20 7.4953 -0.0989 2.2955 C.3 1 ****1 -0.0517 25 C21 7.8245 -0.7387 0.9480 C.3 1 ****1 -0.0364 26 C22 7.0764 -2.0625 0.7715 C.3 1 ****1 0.0382 27 Cl1 7.5246 -2.8157 -0.7880 Cl 1 ****1 -0.1214 28 H -3.3298 2.0505 1.3396 H 1 ****1 0.1060 29 H -5.7775 1.5857 1.2965 H 1 ****1 0.0395 30 H -5.5946 -0.9945 1.9847 H 1 ****1 0.0332 31 H -4.6851 0.0897 2.9405 H 1 ****1 0.0332 32 H -3.7518 -1.7814 0.8103 H 1 ****1 0.1019 33 H -2.8654 -1.2389 2.1755 H 1 ****1 0.1019 34 H -1.2348 2.2110 0.5545 H 1 ****1 0.0683 35 H 1.1568 2.1674 0.2692 H 1 ****1 0.0627 36 H 1.0620 -2.0261 0.1401 H 1 ****1 0.0627 37 H -1.3460 -1.9649 0.3174 H 1 ****1 0.0683 38 H 2.9448 -1.9078 -0.1326 H 1 ****1 0.1490 39 H 5.2940 -0.1351 -0.2491 H 1 ****1 0.0465 40 H 5.1372 -1.6435 -1.1492 H 1 ****1 0.0465 41 H -5.3294 -0.6292 -0.5897 H 1 ****1 0.0656 42 H -2.6709 2.3898 -0.9308 H 1 ****1 0.0329 43 H -4.2136 3.1257 -0.4295 H 1 ****1 0.0329 44 H -3.8779 0.7062 -2.1426 H 1 ****1 0.0268 45 H -4.4312 2.2933 -2.6475 H 1 ****1 0.0268 46 H -6.3003 0.7439 -2.3083 H 1 ****1 0.0293 47 H -6.3600 2.1052 -1.2019 H 1 ****1 0.0293 48 H 5.1001 -2.8787 0.8919 H 1 ****1 0.0330 49 H 5.5470 -1.9396 3.0686 H 1 ****1 0.0269 50 H 4.2034 -1.0481 2.3329 H 1 ****1 0.0269 51 H 5.8147 0.4081 3.4995 H 1 ****1 0.0265 52 H 5.6287 0.7647 1.7831 H 1 ****1 0.0265 53 H 7.8872 -0.7172 3.0759 H 1 ****1 0.0266 54 H 7.9363 0.8758 2.3139 H 1 ****1 0.0266 55 H 8.8774 -0.9222 0.8957 H 1 ****1 0.0279 56 H 7.5213 -0.0696 0.1700 H 1 ****1 0.0279 57 H 7.3783 -2.7180 1.5615 H 1 ****1 0.0469 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 26 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 26 57 1 @MOLECULE DC-LH-0000160 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7664 0.0118 0.3975 C.ar 1 ****1 0.1962 2 N1 -3.1521 -0.1366 0.4929 N.pl3 1 ****1 -0.2000 3 C2 -3.7840 -1.4491 0.7507 C.3 1 ****1 0.1545 4 C3 -5.2117 -1.2995 0.1989 C.3 1 ****1 0.0571 5 C4 -4.9936 -0.3742 -0.9947 C.3 1 ****1 0.0174 6 C5 -3.9584 0.6258 -0.4823 C.3 1 ****1 0.1398 7 C6 -1.2022 1.2869 0.2036 C.ar 1 ****1 0.0093 8 C7 0.1819 1.4869 0.0930 C.ar 1 ****1 -0.0435 9 C8 1.0520 0.4038 0.2033 C.ar 1 ****1 0.0371 10 C9 0.5215 -0.8722 0.4006 C.ar 1 ****1 -0.0435 11 C10 -0.8648 -1.0575 0.5099 C.ar 1 ****1 0.0093 12 C11 2.5297 0.5544 0.0891 C.2 1 ****1 0.2441 13 N2 3.0666 1.7632 0.5030 N.am 1 ****1 -0.3110 14 C12 4.5054 1.9354 0.5334 C.3 1 ****1 0.0173 15 O1 3.2090 -0.3740 -0.3229 O.2 1 ****1 -0.2702 16 C13 -6.2149 -0.7045 1.1839 C.3 1 ****1 0.1100 17 C14 -3.7092 -1.8635 2.2262 C.3 1 ****1 0.0092 18 C15 -4.7561 -1.2128 3.1256 C.3 1 ****1 -0.0444 19 C16 -6.1498 -1.3750 2.5424 C.3 1 ****1 -0.0210 20 F1 -7.4668 -0.8833 0.6727 F 1 ****1 -0.2450 21 C17 4.9722 3.3138 1.0357 C.3 1 ****1 0.0057 22 C18 6.5103 3.4040 1.0000 C.3 1 ****1 -0.0462 23 C19 7.1921 2.6035 2.1147 C.3 1 ****1 -0.0526 24 C20 6.6317 2.9318 3.4966 C.3 1 ****1 -0.0504 25 C21 5.1110 2.8269 3.5385 C.3 1 ****1 -0.0214 26 C22 4.4742 3.6700 2.4420 C.3 1 ****1 0.1052 27 F2 3.1208 3.5323 2.4960 F 1 ****1 -0.2452 28 H -3.2733 -2.2554 0.2670 H 1 ****1 0.1060 29 H -5.6486 -2.2478 -0.0351 H 1 ****1 0.0395 30 H -5.9024 0.1208 -1.2665 H 1 ****1 0.0332 31 H -4.6734 -0.8940 -1.8734 H 1 ****1 0.0332 32 H -4.4383 1.4562 -0.0080 H 1 ****1 0.1019 33 H -3.3616 1.0315 -1.2723 H 1 ****1 0.1019 34 H -1.8294 2.1039 0.1405 H 1 ****1 0.0683 35 H 0.5554 2.4350 -0.0698 H 1 ****1 0.0627 36 H 1.1537 -1.6852 0.4665 H 1 ****1 0.0627 37 H -1.2320 -2.0073 0.6777 H 1 ****1 0.0683 38 H 2.4739 2.5008 0.7748 H 1 ****1 0.1490 39 H 4.8797 1.7970 -0.4594 H 1 ****1 0.0466 40 H 4.8840 1.2141 1.2272 H 1 ****1 0.0466 41 H -5.9807 0.3310 1.3173 H 1 ****1 0.0656 42 H -2.7409 -1.6002 2.5976 H 1 ****1 0.0329 43 H -3.8993 -2.9161 2.2542 H 1 ****1 0.0329 44 H -4.5358 -0.1702 3.2216 H 1 ****1 0.0268 45 H -4.7286 -1.6908 4.0825 H 1 ****1 0.0268 46 H -6.8646 -0.9223 3.1974 H 1 ****1 0.0293 47 H -6.3708 -2.4164 2.4352 H 1 ****1 0.0293 48 H 4.5360 4.0262 0.3670 H 1 ****1 0.0344 49 H 6.7924 4.4315 1.0989 H 1 ****1 0.0269 50 H 6.8302 2.9851 0.0688 H 1 ****1 0.0269 51 H 8.2385 2.8268 2.1067 H 1 ****1 0.0265 52 H 7.0099 1.5658 1.9279 H 1 ****1 0.0265 53 H 6.9160 3.9302 3.7560 H 1 ****1 0.0266 54 H 7.0303 2.2220 4.1910 H 1 ****1 0.0266 55 H 4.7629 3.1701 4.4903 H 1 ****1 0.0293 56 H 4.8360 1.8043 3.3846 H 1 ****1 0.0293 57 H 4.7616 4.6849 2.6218 H 1 ****1 0.0654 @BOND 1 1 2 1 2 1 7 ar 3 2 3 1 4 3 4 1 5 3 17 1 6 4 5 1 7 4 16 1 8 5 6 1 9 6 2 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 12 1 14 10 11 ar 15 11 1 ar 16 12 13 am 17 12 15 2 18 13 14 1 19 14 21 1 20 16 20 1 21 17 18 1 22 18 19 1 23 19 16 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 26 27 1 31 3 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 8 35 1 39 10 36 1 40 11 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 19 46 1 50 19 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 26 57 1 @MOLECULE DC-LH-0000161 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3532 -0.1717 -0.2579 C.ar 1 ****1 -0.0597 2 C2 2.0904 1.2053 -0.1429 C.ar 1 ****1 -0.0597 3 C3 0.7837 1.6663 0.0092 C.ar 1 ****1 -0.0362 4 C4 -0.2121 0.7139 0.0673 C.ar 1 ****1 0.0674 5 C5 0.0262 -0.6630 -0.0012 C.ar 1 ****1 0.0748 6 C6 1.3166 -1.1163 -0.2048 C.ar 1 ****1 -0.0357 7 N1 -1.5771 0.9273 0.1627 N.ar 1 ****1 -0.3057 8 C7 -2.2406 -0.3081 0.1617 C.ar 1 ****1 0.3321 9 N2 -1.2300 -1.3155 0.0860 N.ar 1 ****1 -0.2610 10 C8 -1.4570 -2.7137 0.1050 C.ar 1 ****1 0.0515 11 O1 -3.4555 -0.4172 0.2431 O.2 1 ****1 -0.2462 12 C9 -2.6924 -3.2329 -0.3121 C.ar 1 ****1 -0.0372 13 C10 -2.9512 -4.6104 -0.3091 C.ar 1 ****1 -0.0482 14 C11 -1.9781 -5.5161 0.1222 C.ar 1 ****1 0.0549 15 C12 -0.7530 -5.0091 0.5703 C.ar 1 ****1 -0.0482 16 C13 -0.5049 -3.6289 0.5723 C.ar 1 ****1 -0.0372 17 C14 -2.2299 -7.0033 0.1204 C.3 1 ****1 0.4174 18 F1 -3.4755 -7.3486 -0.3091 F 1 ****1 -0.1659 19 F2 -1.3593 -7.6748 -0.6842 F 1 ****1 -0.1659 20 F3 -2.0948 -7.5568 1.3576 F 1 ****1 -0.1659 21 H 3.3258 -0.4931 -0.3836 H 1 ****1 0.0618 22 H 2.8711 1.8797 -0.1713 H 1 ****1 0.0618 23 H 0.5712 2.6740 0.0753 H 1 ****1 0.0639 24 H 1.5124 -2.1236 -0.3150 H 1 ****1 0.0639 25 H -2.0131 1.8080 0.2219 H 1 ****1 0.1705 26 H -3.4293 -2.5837 -0.6292 H 1 ****1 0.0638 27 H -3.8686 -4.9591 -0.6283 H 1 ****1 0.0624 28 H -0.0234 -5.6587 0.9031 H 1 ****1 0.0624 29 H 0.3994 -3.2795 0.9261 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 1 21 17 19 1 22 17 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 16 29 1 @MOLECULE DC-LH-0000162 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3555 0.1041 -0.6076 C.ar 1 ****1 -0.0597 2 C2 2.1349 1.4033 -0.1066 C.ar 1 ****1 -0.0597 3 C3 0.8980 1.7651 0.4359 C.ar 1 ****1 -0.0362 4 C4 -0.0780 0.7944 0.4640 C.ar 1 ****1 0.0674 5 C5 0.1334 -0.5000 -0.0158 C.ar 1 ****1 0.0748 6 C6 1.3441 -0.8626 -0.5740 C.ar 1 ****1 -0.0357 7 N1 -1.3837 0.8863 0.9334 N.ar 1 ****1 -0.3057 8 C7 -2.0214 -0.3561 0.7637 C.ar 1 ****1 0.3321 9 N2 -1.0725 -1.2086 0.1419 N.ar 1 ****1 -0.2604 10 C8 -1.2398 -2.5713 -0.1471 C.ar 1 ****1 0.0631 11 O1 -3.1572 -0.6225 1.1313 O.2 1 ****1 -0.2462 12 C9 -2.3006 -3.0611 -0.9292 C.ar 1 ****1 0.0787 13 C10 -2.3962 -4.4576 -1.1366 C.ar 1 ****1 -0.0481 14 C11 -1.4734 -5.3442 -0.5834 C.ar 1 ****1 -0.0611 15 C12 -0.4330 -4.8551 0.1928 C.ar 1 ****1 -0.0598 16 C13 -0.3175 -3.4821 0.4066 C.ar 1 ****1 -0.0371 17 C14 -3.3065 -2.2056 -1.6652 C.3 1 ****1 0.4193 18 F1 -3.1447 -0.8594 -1.5801 F 1 ****1 -0.1658 19 F2 -3.2776 -2.4661 -3.0097 F 1 ****1 -0.1658 20 F3 -4.5899 -2.4658 -1.2857 F 1 ****1 -0.1658 21 H 3.2766 -0.1377 -1.0052 H 1 ****1 0.0618 22 H 2.8977 2.0976 -0.1407 H 1 ****1 0.0618 23 H 0.7246 2.7157 0.7984 H 1 ****1 0.0639 24 H 1.4968 -1.8107 -0.9520 H 1 ****1 0.0639 25 H -1.7957 1.6916 1.3221 H 1 ****1 0.1705 26 H -3.1683 -4.8290 -1.7117 H 1 ****1 0.0624 27 H -1.5638 -6.3586 -0.7504 H 1 ****1 0.0618 28 H 0.2522 -5.5042 0.6099 H 1 ****1 0.0618 29 H 0.4604 -3.1248 0.9830 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 12 17 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 10 ar 20 17 18 1 21 17 19 1 22 17 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 13 26 1 29 14 27 1 30 15 28 1 31 16 29 1 @MOLECULE DC-LH-0000163 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5074 0.0404 0.1282 C.ar 1 ****1 -0.0597 2 C2 2.2741 1.4215 0.0026 C.ar 1 ****1 -0.0597 3 C3 0.9732 1.9159 -0.0800 C.ar 1 ****1 -0.0362 4 C4 -0.0487 0.9904 -0.0690 C.ar 1 ****1 0.0674 5 C5 0.1586 -0.3908 0.0066 C.ar 1 ****1 0.0748 6 C6 1.4454 -0.8752 0.1520 C.ar 1 ****1 -0.0357 7 N1 -1.4111 1.2378 -0.0922 N.ar 1 ****1 -0.3057 8 C7 -2.1061 0.0194 -0.0403 C.ar 1 ****1 0.3321 9 N2 -1.1152 -1.0119 -0.0093 N.ar 1 ****1 -0.2610 10 C8 -1.3707 -2.4040 0.0252 C.ar 1 ****1 0.0517 11 O1 -3.3222 -0.0562 -0.0491 O.2 1 ****1 -0.2462 12 C9 -2.5976 -2.8783 0.5093 C.ar 1 ****1 -0.0342 13 C10 -2.8728 -4.2483 0.6000 C.ar 1 ****1 -0.0180 14 C11 -1.9213 -5.1818 0.2062 C.ar 1 ****1 0.1202 15 C12 -0.7242 -4.7319 -0.3420 C.ar 1 ****1 -0.0180 16 C13 -0.4574 -3.3591 -0.4401 C.ar 1 ****1 -0.0342 17 O2 -2.0813 -6.5380 0.2631 O.3 1 ****1 -0.4951 18 C14 -2.9394 -7.0017 1.3018 C.3 1 ****1 0.0788 19 H 3.4768 -0.3053 0.2040 H 1 ****1 0.0618 20 H 3.0726 2.0745 -0.0286 H 1 ****1 0.0618 21 H 0.7837 2.9282 -0.1465 H 1 ****1 0.0639 22 H 1.6199 -1.8848 0.2750 H 1 ****1 0.0639 23 H -1.8271 2.1289 -0.1379 H 1 ****1 0.1705 24 H -3.3166 -2.2004 0.8066 H 1 ****1 0.0639 25 H -3.7860 -4.5661 0.9608 H 1 ****1 0.0655 26 H -0.0271 -5.4142 -0.6790 H 1 ****1 0.0655 27 H 0.4300 -3.0456 -0.8636 H 1 ****1 0.0639 28 H -3.0003 -8.0693 1.2642 H 1 ****1 0.0660 29 H -3.9157 -6.5839 1.1711 H 1 ****1 0.0660 30 H -2.5465 -6.7001 2.2503 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 1 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 12 24 1 27 13 25 1 28 15 26 1 29 16 27 1 30 18 28 1 31 18 29 1 32 18 30 1 @MOLECULE DC-LH-0000164 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3146 -0.1687 -0.6238 C.ar 1 ****1 -0.0597 2 C2 2.0601 1.1985 -0.3936 C.ar 1 ****1 -0.0597 3 C3 0.7729 1.6456 -0.0863 C.ar 1 ****1 -0.0362 4 C4 -0.2189 0.6916 -0.0261 C.ar 1 ****1 0.0674 5 C5 0.0117 -0.6639 -0.2783 C.ar 1 ****1 0.0749 6 C6 1.2848 -1.1169 -0.5631 C.ar 1 ****1 -0.0357 7 N1 -1.5479 0.8549 0.3450 N.ar 1 ****1 -0.3057 8 C7 -2.1752 -0.4051 0.3746 C.ar 1 ****1 0.3322 9 N2 -1.2071 -1.3405 -0.0729 N.ar 1 ****1 -0.2574 10 C8 -1.3584 -2.7388 -0.1061 C.ar 1 ****1 0.0930 11 O1 -3.3281 -0.5916 0.7197 O.2 1 ****1 -0.2462 12 C9 -0.9976 -3.5113 -1.2287 C.ar 1 ****1 0.1439 13 C10 -1.1486 -4.9040 -1.1893 C.ar 1 ****1 -0.0179 14 C11 -1.6879 -5.5261 -0.0617 C.ar 1 ****1 -0.0582 15 C12 -2.0898 -4.7628 1.0295 C.ar 1 ****1 -0.0596 16 C13 -1.9395 -3.3762 1.0011 C.ar 1 ****1 -0.0341 17 O2 -0.5312 -2.8500 -2.3386 O.3 1 ****1 -0.4930 18 C14 -0.8675 -3.4350 -3.5926 C.3 1 ****1 0.0789 19 H 3.2755 -0.4764 -0.8406 H 1 ****1 0.0618 20 H 2.8347 1.8779 -0.4529 H 1 ****1 0.0618 21 H 0.5744 2.6433 0.0873 H 1 ****1 0.0639 22 H 1.4712 -2.1188 -0.7255 H 1 ****1 0.0639 23 H -1.9814 1.7139 0.5537 H 1 ****1 0.1705 24 H -0.8590 -5.4738 -1.9995 H 1 ****1 0.0655 25 H -1.7883 -6.5529 -0.0379 H 1 ****1 0.0619 26 H -2.4985 -5.2216 1.8587 H 1 ****1 0.0618 27 H -2.2594 -2.8122 1.8040 H 1 ****1 0.0639 28 H -0.4569 -2.8431 -4.3838 H 1 ****1 0.0660 29 H -1.9320 -3.4758 -3.6931 H 1 ****1 0.0660 30 H -0.4663 -4.4256 -3.6431 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 12 17 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 10 ar 20 17 18 1 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 18 28 1 31 18 29 1 32 18 30 1 @MOLECULE DC-LH-0000165 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1791 -0.4861 -0.4614 C.ar 1 ****1 -0.0597 2 C2 2.1034 0.9066 -0.2731 C.ar 1 ****1 -0.0597 3 C3 0.8853 1.5183 0.0227 C.ar 1 ****1 -0.0362 4 C4 -0.2144 0.6952 0.1399 C.ar 1 ****1 0.0674 5 C5 -0.1556 -0.6951 0.0007 C.ar 1 ****1 0.0748 6 C6 1.0417 -1.2976 -0.3380 C.ar 1 ****1 -0.0357 7 N1 -1.5308 1.0659 0.3645 N.ar 1 ****1 -0.3057 8 C7 -2.3410 -0.0813 0.3702 C.ar 1 ****1 0.3321 9 N2 -1.4690 -1.1936 0.1729 N.ar 1 ****1 -0.2610 10 C8 -1.8554 -2.5533 0.1674 C.ar 1 ****1 0.0515 11 O1 -3.5490 -0.0519 0.5476 O.2 1 ****1 -0.2462 12 C9 -3.1493 -2.9147 -0.2328 C.ar 1 ****1 -0.0374 13 C10 -3.5633 -4.2523 -0.2401 C.ar 1 ****1 -0.0569 14 C11 -2.6996 -5.2642 0.1825 C.ar 1 ****1 -0.0503 15 C12 -1.4122 -4.9166 0.5962 C.ar 1 ****1 -0.0569 16 C13 -1.0020 -3.5770 0.5989 C.ar 1 ****1 -0.0374 17 C14 -3.1321 -6.6993 0.1488 C.3 1 ****1 -0.0397 18 H 3.0871 -0.9177 -0.6944 H 1 ****1 0.0618 19 H 2.9572 1.4806 -0.3547 H 1 ****1 0.0618 20 H 0.8107 2.5399 0.1481 H 1 ****1 0.0639 21 H 1.0971 -2.3160 -0.4957 H 1 ****1 0.0639 22 H -1.8480 1.9882 0.4988 H 1 ****1 0.1705 23 H -3.8106 -2.1796 -0.5283 H 1 ****1 0.0638 24 H -4.5145 -4.4919 -0.5605 H 1 ****1 0.0621 25 H -0.7572 -5.6528 0.9026 H 1 ****1 0.0621 26 H -0.0522 -3.3396 0.9254 H 1 ****1 0.0638 27 H -4.1441 -6.7589 -0.1935 H 1 ****1 0.0278 28 H -3.0630 -7.1158 1.1320 H 1 ****1 0.0278 29 H -2.4978 -7.2474 -0.5161 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 1 18 1 21 2 19 1 22 3 20 1 23 6 21 1 24 7 22 1 25 12 23 1 26 13 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 17 28 1 31 17 29 1 @MOLECULE DC-LH-0000166 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1744 -0.5032 -0.4550 C.ar 1 ****1 -0.0597 2 C2 2.1016 0.8848 -0.2335 C.ar 1 ****1 -0.0597 3 C3 0.8836 1.4928 0.0705 C.ar 1 ****1 -0.0362 4 C4 -0.2190 0.6704 0.1617 C.ar 1 ****1 0.0674 5 C5 -0.1633 -0.7163 -0.0111 C.ar 1 ****1 0.0748 6 C6 1.0341 -1.3142 -0.3577 C.ar 1 ****1 -0.0357 7 N1 -1.5355 1.0395 0.3888 N.ar 1 ****1 -0.3057 8 C7 -2.3486 -0.1048 0.3630 C.ar 1 ****1 0.3321 9 N2 -1.4791 -1.2150 0.1422 N.ar 1 ****1 -0.2610 10 C8 -1.8701 -2.5724 0.1012 C.ar 1 ****1 0.0516 11 O1 -3.5571 -0.0791 0.5363 O.2 1 ****1 -0.2462 12 C9 -3.1660 -2.9186 -0.3133 C.ar 1 ****1 -0.0366 13 C10 -3.5856 -4.2535 -0.3557 C.ar 1 ****1 -0.0458 14 C11 -2.7143 -5.2630 0.0354 C.ar 1 ****1 0.0180 15 C12 -1.4345 -4.9467 0.4776 C.ar 1 ****1 -0.0458 16 C13 -1.0207 -3.6090 0.5150 C.ar 1 ****1 -0.0366 17 Br1 -3.2755 -7.0661 -0.0139 Br 1 ****1 -0.0503 18 H 3.0825 -0.9316 -0.6933 H 1 ****1 0.0618 19 H 2.9574 1.4580 -0.2965 H 1 ****1 0.0618 20 H 0.8113 2.5113 0.2202 H 1 ****1 0.0639 21 H 1.0875 -2.3286 -0.5396 H 1 ****1 0.0639 22 H -1.8508 1.9591 0.5437 H 1 ****1 0.1705 23 H -3.8230 -2.1734 -0.5927 H 1 ****1 0.0639 24 H -4.5384 -4.4871 -0.6762 H 1 ****1 0.0629 25 H -0.7910 -5.6957 0.7776 H 1 ****1 0.0629 26 H -0.0726 -3.3818 0.8534 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 1 18 1 21 2 19 1 22 3 20 1 23 6 21 1 24 7 22 1 25 12 23 1 26 13 24 1 27 15 25 1 28 16 26 1 @MOLECULE DC-LH-0000167 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1489 -0.5158 -0.5425 C.ar 1 ****1 -0.0597 2 C2 2.0931 0.8731 -0.3221 C.ar 1 ****1 -0.0597 3 C3 0.8911 1.4893 0.0251 C.ar 1 ****1 -0.0362 4 C4 -0.2119 0.6736 0.1607 C.ar 1 ****1 0.0674 5 C5 -0.1715 -0.7143 -0.0091 C.ar 1 ****1 0.0748 6 C6 1.0082 -1.3198 -0.4002 C.ar 1 ****1 -0.0357 7 N1 -1.5156 1.0515 0.4405 N.ar 1 ****1 -0.3057 8 C7 -2.3344 -0.0875 0.4573 C.ar 1 ****1 0.3321 9 N2 -1.4828 -1.2047 0.2017 N.ar 1 ****1 -0.2609 10 C8 -1.8850 -2.5605 0.1982 C.ar 1 ****1 0.0527 11 O1 -3.5331 -0.0580 0.6875 O.2 1 ****1 -0.2462 12 C9 -3.2066 -2.9009 -0.1335 C.ar 1 ****1 -0.0203 13 C10 -3.6387 -4.2346 -0.1254 C.ar 1 ****1 0.0537 14 C11 -2.7509 -5.2515 0.2279 C.ar 1 ****1 -0.0442 15 C12 -1.4437 -4.9321 0.5832 C.ar 1 ****1 -0.0586 16 C13 -1.0204 -3.5984 0.5745 C.ar 1 ****1 -0.0376 17 C14 -4.9903 -4.5560 -0.4802 C.1 1 ****1 0.0992 18 N3 -6.0797 -4.8336 -0.7698 N.1 1 ****1 -0.1909 19 H 3.0448 -0.9504 -0.8136 H 1 ****1 0.0618 20 H 2.9496 1.4408 -0.4182 H 1 ****1 0.0618 21 H 0.8303 2.5087 0.1735 H 1 ****1 0.0639 22 H 1.0485 -2.3348 -0.5824 H 1 ****1 0.0639 23 H -1.8192 1.9740 0.6020 H 1 ****1 0.1705 24 H -3.8725 -2.1548 -0.3882 H 1 ****1 0.0651 25 H -3.0620 -6.2354 0.2258 H 1 ****1 0.0630 26 H -0.7858 -5.6798 0.8534 H 1 ****1 0.0619 27 H -0.0517 -3.3740 0.8508 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 13 17 1 17 14 15 ar 18 15 16 ar 19 16 10 ar 20 17 18 3 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 12 24 1 27 14 25 1 28 15 26 1 29 16 27 1 @MOLECULE DC-LH-0000168 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.5350 1.4302 -2.4665 C.ar 1 ****1 -0.0597 2 C2 -2.8537 2.6001 -2.0876 C.ar 1 ****1 -0.0597 3 C3 -1.8976 2.5598 -1.0774 C.ar 1 ****1 -0.0362 4 C4 -1.6797 1.3394 -0.4714 C.ar 1 ****1 0.0674 5 C5 -2.3525 0.1585 -0.8129 C.ar 1 ****1 0.0748 6 C6 -3.2745 0.1961 -1.8432 C.ar 1 ****1 -0.0357 7 N1 -0.7633 1.0632 0.5263 N.ar 1 ****1 -0.3057 8 C7 -0.8230 -0.2965 0.8483 C.ar 1 ****1 0.3321 9 N2 -1.8275 -0.8779 0.0090 N.ar 1 ****1 -0.2610 10 C8 -2.1712 -2.2563 -0.0135 C.ar 1 ****1 0.0515 11 O1 -0.1257 -0.8044 1.7130 O.2 1 ****1 -0.2462 12 C9 -1.2624 -3.2126 0.4798 C.ar 1 ****1 -0.0369 13 C10 -1.5409 -4.5866 0.4645 C.ar 1 ****1 -0.0458 14 C11 -2.7539 -5.0422 -0.0455 C.ar 1 ****1 0.0591 15 C12 -3.6856 -4.1122 -0.5128 C.ar 1 ****1 -0.0458 16 C13 -3.3989 -2.7377 -0.4851 C.ar 1 ****1 -0.0369 17 C14 -3.0963 -6.4816 -0.1051 C.2 1 ****1 0.3392 18 O2 -1.9681 -7.2277 -0.1721 O.3 1 ****1 -0.4614 19 O3 -4.2466 -6.8956 -0.1758 O.2 1 ****1 -0.2450 20 C15 -2.1601 -8.6135 -0.4904 C.3 1 ****1 0.0900 21 C16 -2.5857 -9.4100 0.7284 C.3 1 ****1 -0.0306 22 H -4.2410 1.4776 -3.2177 H 1 ****1 0.0618 23 H -3.0636 3.4929 -2.5608 H 1 ****1 0.0618 24 H -1.3755 3.4038 -0.7944 H 1 ****1 0.0639 25 H -3.7606 -0.6618 -2.1478 H 1 ****1 0.0639 26 H -0.1624 1.7211 0.9449 H 1 ****1 0.1705 27 H -0.3608 -2.8910 0.8656 H 1 ****1 0.0638 28 H -0.8486 -5.2588 0.8304 H 1 ****1 0.0626 29 H -4.5927 -4.4381 -0.8817 H 1 ****1 0.0626 30 H -4.1087 -2.0675 -0.8198 H 1 ****1 0.0638 31 H -1.2416 -9.0148 -0.8646 H 1 ****1 0.0695 32 H -2.9345 -8.6849 -1.2253 H 1 ****1 0.0695 33 H -1.8234 -9.3512 1.4769 H 1 ****1 0.0262 34 H -2.7358 -10.4326 0.4516 H 1 ****1 0.0262 35 H -3.4982 -9.0079 1.1164 H 1 ****1 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 1 21 17 19 2 22 18 20 1 23 20 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 7 26 1 29 12 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 20 31 1 34 20 32 1 35 21 33 1 36 21 34 1 37 21 35 1 @MOLECULE DC-LH-0000169 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1004 -0.5248 -0.6680 C.ar 1 ****1 -0.0597 2 C2 2.0628 0.8645 -0.4462 C.ar 1 ****1 -0.0597 3 C3 0.8854 1.4855 -0.0300 C.ar 1 ****1 -0.0362 4 C4 -0.2111 0.6742 0.1704 C.ar 1 ****1 0.0674 5 C5 -0.1859 -0.7137 0.0001 C.ar 1 ****1 0.0748 6 C6 0.9668 -1.3240 -0.4585 C.ar 1 ****1 -0.0357 7 N1 -1.4952 1.0573 0.5234 N.ar 1 ****1 -0.3057 8 C7 -2.3173 -0.0791 0.5864 C.ar 1 ****1 0.3321 9 N2 -1.4848 -1.1991 0.2859 N.ar 1 ****1 -0.2609 10 C8 -1.8895 -2.5544 0.3002 C.ar 1 ****1 0.0526 11 O1 -3.5014 -0.0385 0.8819 O.2 1 ****1 -0.2462 12 C9 -3.2258 -2.8932 0.0338 C.ar 1 ****1 -0.0223 13 C10 -3.6552 -4.2259 0.0553 C.ar 1 ****1 0.0266 14 C11 -2.7541 -5.2441 0.3580 C.ar 1 ****1 -0.0462 15 C12 -1.4312 -4.9275 0.6520 C.ar 1 ****1 -0.0586 16 C13 -1.0075 -3.5941 0.6297 C.ar 1 ****1 -0.0376 17 C14 -5.0215 -4.5431 -0.2294 C.1 1 ****1 -0.0696 18 C15 -6.1693 -4.8067 -0.4630 C.1 1 ****1 -0.1139 19 H 2.9772 -0.9631 -0.9905 H 1 ****1 0.0618 20 H 2.9143 1.4288 -0.5928 H 1 ****1 0.0618 21 H 0.8372 2.5053 0.1209 H 1 ****1 0.0639 22 H 0.9925 -2.3393 -0.6415 H 1 ****1 0.0639 23 H -1.7853 1.9810 0.7019 H 1 ****1 0.1705 24 H -3.9042 -2.1460 -0.1818 H 1 ****1 0.0650 25 H -3.0658 -6.2279 0.3643 H 1 ****1 0.0630 26 H -0.7618 -5.6771 0.8866 H 1 ****1 0.0619 27 H -0.0266 -3.3712 0.8604 H 1 ****1 0.0638 28 H -7.1196 -5.0249 -0.6563 H 1 ****1 0.1232 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 13 17 1 17 14 15 ar 18 15 16 ar 19 16 10 ar 20 17 18 3 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 12 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 18 28 1 @MOLECULE DC-LH-0000170 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3717 -0.2253 -0.1155 C.ar 1 ****1 -0.0597 2 C2 2.1542 1.1603 -0.0155 C.ar 1 ****1 -0.0597 3 C3 0.8583 1.6707 0.0516 C.ar 1 ****1 -0.0362 4 C4 -0.1753 0.7574 0.0473 C.ar 1 ****1 0.0674 5 C5 0.0156 -0.6270 -0.0028 C.ar 1 ****1 0.0748 6 C6 1.2984 -1.1284 -0.1294 C.ar 1 ****1 -0.0357 7 N1 -1.5351 1.0205 0.0568 N.ar 1 ****1 -0.3057 8 C7 -2.2439 -0.1913 0.0219 C.ar 1 ****1 0.3321 9 N2 -1.2664 -1.2338 0.0160 N.ar 1 ****1 -0.2610 10 C8 -1.5388 -2.6238 0.0473 C.ar 1 ****1 0.0515 11 O1 -3.4626 -0.2544 0.0284 O.2 1 ****1 -0.2462 12 C9 -2.7665 -3.1194 -0.4140 C.ar 1 ****1 -0.0371 13 C10 -3.0532 -4.4937 -0.4055 C.ar 1 ****1 -0.0527 14 C11 -2.1258 -5.4167 0.0832 C.ar 1 ****1 -0.0255 15 C12 -0.9093 -4.9307 0.5647 C.ar 1 ****1 -0.0527 16 C13 -0.6331 -3.5559 0.5667 C.ar 1 ****1 -0.0371 17 C14 -2.4417 -6.8509 0.0334 C.2 1 ****1 -0.0617 18 C15 -1.9449 -7.7753 0.8662 C.2 1 ****1 -0.0981 19 H 3.3373 -0.5838 -0.1798 H 1 ****1 0.0618 20 H 2.9600 1.8045 0.0085 H 1 ****1 0.0618 21 H 0.6806 2.6860 0.1021 H 1 ****1 0.0639 22 H 1.4620 -2.1422 -0.2316 H 1 ****1 0.0639 23 H -1.9412 1.9169 0.0837 H 1 ****1 0.1705 24 H -3.4758 -2.4587 -0.7680 H 1 ****1 0.0638 25 H -3.9615 -4.8264 -0.7651 H 1 ****1 0.0624 26 H -0.2034 -5.5921 0.9243 H 1 ****1 0.0624 27 H 0.2605 -3.2230 0.9611 H 1 ****1 0.0638 28 H -3.0957 -7.1702 -0.6984 H 1 ****1 0.0618 29 H -1.2877 -7.4980 1.6119 H 1 ****1 0.0535 30 H -2.2194 -8.7646 0.7619 H 1 ****1 0.0535 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 12 24 1 27 13 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 @MOLECULE DC-LH-0000171 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1774 -0.4996 -0.4567 C.ar 1 ****1 -0.0597 2 C2 2.1051 0.8875 -0.2300 C.ar 1 ****1 -0.0597 3 C3 0.8874 1.4948 0.0762 C.ar 1 ****1 -0.0362 4 C4 -0.2155 0.6724 0.1642 C.ar 1 ****1 0.0674 5 C5 -0.1603 -0.7137 -0.0138 C.ar 1 ****1 0.0748 6 C6 1.0369 -1.3107 -0.3625 C.ar 1 ****1 -0.0357 7 N1 -1.5319 1.0411 0.3927 N.ar 1 ****1 -0.3057 8 C7 -2.3454 -0.1026 0.3626 C.ar 1 ****1 0.3321 9 N2 -1.4764 -1.2124 0.1374 N.ar 1 ****1 -0.2610 10 C8 -1.8681 -2.5695 0.0912 C.ar 1 ****1 0.0517 11 O1 -3.5539 -0.0775 0.5361 O.2 1 ****1 -0.2462 12 C9 -3.1656 -2.9125 -0.3262 C.ar 1 ****1 -0.0350 13 C10 -3.5842 -4.2465 -0.3728 C.ar 1 ****1 -0.0245 14 C11 -2.7115 -5.2508 0.0157 C.ar 1 ****1 0.1235 15 C12 -1.4337 -4.9439 0.4592 C.ar 1 ****1 -0.0245 16 C13 -1.0177 -3.6082 0.5023 C.ar 1 ****1 -0.0350 17 F1 -3.1099 -6.5286 -0.0229 F 1 ****1 -0.2055 18 H 3.0854 -0.9275 -0.6965 H 1 ****1 0.0618 19 H 2.9612 1.4607 -0.2908 H 1 ****1 0.0618 20 H 0.8154 2.5128 0.2297 H 1 ****1 0.0639 21 H 1.0900 -2.3244 -0.5483 H 1 ****1 0.0639 22 H -1.8469 1.9603 0.5511 H 1 ****1 0.1705 23 H -3.8220 -2.1660 -0.6037 H 1 ****1 0.0639 24 H -4.5364 -4.4813 -0.6942 H 1 ****1 0.0647 25 H -0.7929 -5.6965 0.7558 H 1 ****1 0.0647 26 H -0.0696 -3.3831 0.8422 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 1 18 1 21 2 19 1 22 3 20 1 23 6 21 1 24 7 22 1 25 12 23 1 26 13 24 1 27 15 25 1 28 16 26 1 @MOLECULE DC-LH-0000172 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1840 -0.5067 -0.4315 C.ar 1 ****1 -0.0597 2 C2 2.1113 0.8800 -0.2027 C.ar 1 ****1 -0.0597 3 C3 0.8907 1.4888 0.0884 C.ar 1 ****1 -0.0362 4 C4 -0.2147 0.6681 0.1601 C.ar 1 ****1 0.0674 5 C5 -0.1599 -0.7179 -0.0198 C.ar 1 ****1 0.0748 6 C6 1.0409 -1.3160 -0.3540 C.ar 1 ****1 -0.0357 7 N1 -1.5332 1.0394 0.3714 N.ar 1 ****1 -0.3057 8 C7 -2.3485 -0.1021 0.3281 C.ar 1 ****1 0.3321 9 N2 -1.4790 -1.2141 0.1136 N.ar 1 ****1 -0.2609 10 C8 -1.8753 -2.5709 0.0635 C.ar 1 ****1 0.0544 11 O1 -3.5595 -0.0759 0.4829 O.2 1 ****1 -0.2462 12 C9 -3.1691 -2.9090 -0.3440 C.ar 1 ****1 -0.0195 13 C10 -3.5425 -4.2438 -0.3777 C.ar 1 ****1 0.0295 14 N3 -2.7303 -5.2589 -0.0239 N.ar 1 ****1 -0.2631 15 C11 -1.4982 -4.9183 0.3992 C.ar 1 ****1 0.0295 16 C12 -1.0343 -3.6120 0.4622 C.ar 1 ****1 -0.0195 17 H 3.0943 -0.9357 -0.6602 H 1 ****1 0.0618 18 H 2.9691 1.4518 -0.2508 H 1 ****1 0.0618 19 H 0.8184 2.5066 0.2430 H 1 ****1 0.0639 20 H 1.0947 -2.3294 -0.5413 H 1 ****1 0.0639 21 H -1.8482 1.9590 0.5273 H 1 ****1 0.1705 22 H -3.8391 -2.1730 -0.6167 H 1 ****1 0.0653 23 H -4.4983 -4.4732 -0.6921 H 1 ****1 0.0830 24 H -0.8605 -5.6741 0.6942 H 1 ****1 0.0830 25 H -0.0797 -3.4123 0.7996 H 1 ****1 0.0653 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 10 ar 19 1 17 1 20 2 18 1 21 3 19 1 22 6 20 1 23 7 21 1 24 12 22 1 25 13 23 1 26 15 24 1 27 16 25 1 @MOLECULE DC-LH-0000173 22 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2453 -0.4868 -0.0660 C.ar 1 ****1 -0.0597 2 C2 2.1259 0.9131 -0.0410 C.ar 1 ****1 -0.0597 3 C3 0.8698 1.5120 0.0032 C.ar 1 ****1 -0.0362 4 C4 -0.2240 0.6709 0.0195 C.ar 1 ****1 0.0674 5 C5 -0.1386 -0.7282 -0.0069 C.ar 1 ****1 0.0767 6 C6 1.1121 -1.3171 -0.0485 C.ar 1 ****1 -0.0356 7 N1 -1.5574 1.0399 0.0652 N.ar 1 ****1 -0.3056 8 C7 -2.3594 -0.1144 0.0690 C.ar 1 ****1 0.3336 9 N2 -1.4653 -1.2213 0.0222 N.ar 1 ****1 -0.2390 10 C8 -1.9539 -2.5128 0.0103 C.ar 1 ****1 0.1816 11 O1 -3.5783 -0.0592 0.1050 O.2 1 ****1 -0.2461 12 S1 -0.9096 -3.8719 -0.0793 S.2 1 ****1 -0.0575 13 C9 -2.2461 -4.9352 -0.0480 C.ar 1 ****1 -0.0028 14 C10 -3.4049 -4.2013 0.0281 C.ar 1 ****1 0.0370 15 N3 -3.2309 -2.8350 0.0597 N.ar 1 ****1 -0.2306 16 H 3.1844 -0.9136 -0.0979 H 1 ****1 0.0618 17 H 2.9742 1.5007 -0.0555 H 1 ****1 0.0618 18 H 0.7617 2.5381 0.0228 H 1 ****1 0.0639 19 H 1.2108 -2.3442 -0.0662 H 1 ****1 0.0639 20 H -1.8916 1.9656 0.0909 H 1 ****1 0.1705 21 H -2.1917 -5.9652 -0.0810 H 1 ****1 0.0710 22 H -4.3379 -4.6414 0.0593 H 1 ****1 0.0836 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 10 ar 18 1 16 1 19 2 17 1 20 3 18 1 21 6 19 1 22 7 20 1 23 13 21 1 24 14 22 1 @MOLECULE DC-LH-0000174 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4915 0.1280 0.0869 C.ar 1 ****1 -0.0597 2 C2 2.0823 1.4724 0.0360 C.ar 1 ****1 -0.0597 3 C3 0.7278 1.7982 -0.0108 C.ar 1 ****1 -0.0362 4 C4 -0.1673 0.7490 -0.0395 C.ar 1 ****1 0.0674 5 C5 0.2147 -0.5968 -0.0433 C.ar 1 ****1 0.0748 6 C6 1.5554 -0.9174 0.0671 C.ar 1 ****1 -0.0357 7 N1 -1.5504 0.8210 -0.0410 N.ar 1 ****1 -0.3057 8 C7 -2.0829 -0.4763 -0.0619 C.ar 1 ****1 0.3321 9 N2 -0.9709 -1.3750 -0.0934 N.ar 1 ****1 -0.2610 10 C8 -1.0550 -2.7862 -0.2007 C.ar 1 ****1 0.0515 11 O1 -3.2815 -0.7108 -0.0824 O.2 1 ****1 -0.2462 12 C9 -2.2181 -3.4599 0.2120 C.ar 1 ****1 -0.0371 13 C10 -2.3356 -4.8558 0.1264 C.ar 1 ****1 -0.0509 14 C11 -1.2862 -5.6112 -0.3977 C.ar 1 ****1 -0.0026 15 C12 -0.1291 -4.9616 -0.8290 C.ar 1 ****1 -0.0509 16 C13 -0.0270 -3.5660 -0.7478 C.ar 1 ****1 -0.0371 17 C14 -1.3315 -7.0916 -0.4835 C.2 1 ****1 0.0717 18 O2 -0.3330 -7.7873 -0.3855 O.co2 1 ****1 -0.5446 19 O3 -2.5595 -7.5931 -0.7238 O.co2 1 ****1 -0.5446 20 H 3.4980 -0.0938 0.1399 H 1 ****1 0.0618 21 H 2.7901 2.2234 0.0331 H 1 ****1 0.0618 22 H 0.4091 2.7797 -0.0233 H 1 ****1 0.0639 23 H 1.8600 -1.9012 0.1334 H 1 ****1 0.0639 24 H -2.0772 1.6526 -0.0293 H 1 ****1 0.1705 25 H -3.0077 -2.9125 0.5885 H 1 ****1 0.0638 26 H -3.1969 -5.3228 0.4506 H 1 ****1 0.0625 27 H 0.6563 -5.5119 -1.2101 H 1 ****1 0.0625 28 H 0.8251 -3.1017 -1.0992 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 ar 21 17 19 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 12 25 1 28 13 26 1 29 15 27 1 30 16 28 1 @MOLECULE DC-LH-0000175 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.5032 1.2414 -2.4215 C.ar 1 ****1 -0.0597 2 C2 -2.8826 2.4278 -1.9928 C.ar 1 ****1 -0.0597 3 C3 -1.9475 2.4050 -0.9586 C.ar 1 ****1 -0.0362 4 C4 -1.6902 1.1823 -0.3745 C.ar 1 ****1 0.0674 5 C5 -2.3164 -0.0070 -0.7616 C.ar 1 ****1 0.0748 6 C6 -3.2069 0.0101 -1.8196 C.ar 1 ****1 -0.0357 7 N1 -0.7737 0.9006 0.6258 N.ar 1 ****1 -0.3057 8 C7 -0.7905 -0.4757 0.8944 C.ar 1 ****1 0.3321 9 N2 -1.7811 -1.0477 0.0394 N.ar 1 ****1 -0.2610 10 C8 -2.1209 -2.4197 -0.0353 C.ar 1 ****1 0.0515 11 O1 -0.0762 -1.0071 1.7336 O.2 1 ****1 -0.2462 12 C9 -1.1899 -3.3968 0.3526 C.ar 1 ****1 -0.0370 13 C10 -1.4786 -4.7645 0.2568 C.ar 1 ****1 -0.0477 14 C11 -2.7222 -5.1843 -0.2177 C.ar 1 ****1 0.0368 15 C12 -3.6682 -4.2294 -0.5898 C.ar 1 ****1 -0.0477 16 C13 -3.3759 -2.8646 -0.4732 C.ar 1 ****1 -0.0370 17 C14 -3.0736 -6.6235 -0.3466 C.2 1 ****1 0.2438 18 O2 -3.8568 -6.9869 -1.2155 O.2 1 ****1 -0.2702 19 N3 -2.4982 -7.4668 0.5790 N.am 1 ****1 -0.3144 20 C15 -2.7822 -8.8795 0.6076 C.3 1 ****1 0.0004 21 H -4.1884 1.2774 -3.1923 H 1 ****1 0.0618 22 H -3.1211 3.3231 -2.4473 H 1 ****1 0.0618 23 H -1.4696 3.2640 -0.6445 H 1 ****1 0.0639 24 H -3.6426 -0.8621 -2.1579 H 1 ****1 0.0639 25 H -0.2009 1.5623 1.0768 H 1 ****1 0.1705 26 H -0.2710 -3.1003 0.7170 H 1 ****1 0.0638 27 H -0.7714 -5.4618 0.5373 H 1 ****1 0.0626 28 H -4.5867 -4.5294 -0.9523 H 1 ****1 0.0626 29 H -4.1008 -2.1710 -0.7151 H 1 ****1 0.0638 30 H -1.8735 -7.0926 1.2415 H 1 ****1 0.1487 31 H -3.4741 -9.1200 -0.1723 H 1 ****1 0.0426 32 H -3.2078 -9.1386 1.5545 H 1 ****1 0.0426 33 H -1.8755 -9.4286 0.4619 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 16 29 1 32 19 30 1 33 20 31 1 34 20 32 1 35 20 33 1 @MOLECULE DC-LH-0000176 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.7329 1.1882 1.2031 C.ar 1 ****1 -0.0597 2 C2 -4.0402 2.4068 1.1424 C.ar 1 ****1 -0.0597 3 C3 -2.7014 2.4411 0.7520 C.ar 1 ****1 -0.0362 4 C4 -2.1198 1.2423 0.3914 C.ar 1 ****1 0.0674 5 C5 -2.7968 0.0199 0.4092 C.ar 1 ****1 0.0748 6 C6 -4.1011 -0.0170 0.8713 C.ar 1 ****1 -0.0357 7 N1 -0.8173 1.0263 -0.0293 N.ar 1 ****1 -0.3057 8 C7 -0.6421 -0.3360 -0.3133 C.ar 1 ****1 0.3321 9 N2 -1.8923 -0.9764 -0.0506 N.ar 1 ****1 -0.2610 10 C8 -2.1835 -2.3530 -0.2402 C.ar 1 ****1 0.0515 11 O1 0.4102 -0.8024 -0.7379 O.2 1 ****1 -0.2462 12 C9 -1.1521 -3.3038 -0.3230 C.ar 1 ****1 -0.0370 13 C10 -1.4221 -4.6764 -0.4698 C.ar 1 ****1 -0.0477 14 C11 -2.7418 -5.1304 -0.5104 C.ar 1 ****1 0.0368 15 C12 -3.7752 -4.1987 -0.4608 C.ar 1 ****1 -0.0477 16 C13 -3.4914 -2.8331 -0.3731 C.ar 1 ****1 -0.0370 17 C14 -3.1156 -6.5688 -0.5793 C.2 1 ****1 0.2441 18 O2 -4.1955 -6.9381 -0.1300 O.2 1 ****1 -0.2702 19 N3 -2.2126 -7.4181 -1.1797 N.am 1 ****1 -0.3116 20 C15 -2.4830 -8.8338 -1.3157 C.3 1 ****1 0.0091 21 C16 -3.2957 -9.1561 -2.5579 C.3 1 ****1 -0.0495 22 H -5.7223 1.1797 1.4964 H 1 ****1 0.0618 23 H -4.5246 3.2841 1.3884 H 1 ****1 0.0618 24 H -2.1686 3.3248 0.7337 H 1 ****1 0.0639 25 H -4.5986 -0.9158 0.9696 H 1 ****1 0.0639 26 H -0.1240 1.7200 -0.1153 H 1 ****1 0.1705 27 H -0.1712 -2.9869 -0.2748 H 1 ****1 0.0638 28 H -0.6434 -5.3491 -0.5475 H 1 ****1 0.0626 29 H -4.7561 -4.5183 -0.4890 H 1 ****1 0.0626 30 H -4.2708 -2.1575 -0.4075 H 1 ****1 0.0638 31 H -1.3648 -7.0545 -1.5237 H 1 ****1 0.1490 32 H -3.0270 -9.1631 -0.4552 H 1 ****1 0.0459 33 H -1.5426 -9.3365 -1.4040 H 1 ****1 0.0459 34 H -4.2453 -8.6664 -2.4998 H 1 ****1 0.0245 35 H -3.4433 -10.2139 -2.6230 H 1 ****1 0.0245 36 H -2.7710 -8.8152 -3.4258 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 7 26 1 29 12 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 19 31 1 34 20 32 1 35 20 33 1 36 21 34 1 37 21 35 1 38 21 36 1 @MOLECULE DC-LH-0000177 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.3568 1.5921 -1.1518 C.ar 1 ****1 -0.0597 2 C2 -3.6055 2.7206 -0.7832 C.ar 1 ****1 -0.0597 3 C3 -2.3514 2.5784 -0.1886 C.ar 1 ****1 -0.0362 4 C4 -1.9024 1.2920 0.0208 C.ar 1 ****1 0.0674 5 C5 -2.6320 0.1540 -0.3339 C.ar 1 ****1 0.0748 6 C6 -3.8639 0.2976 -0.9462 C.ar 1 ****1 -0.0357 7 N1 -0.6819 0.8951 0.5534 N.ar 1 ****1 -0.3057 8 C7 -0.6009 -0.5015 0.5257 C.ar 1 ****1 0.3321 9 N2 -1.8323 -0.9738 -0.0246 N.ar 1 ****1 -0.2610 10 C8 -2.1642 -2.3267 -0.2620 C.ar 1 ****1 0.0515 11 O1 0.3702 -1.1311 0.9388 O.2 1 ****1 -0.2462 12 C9 -1.1389 -3.2667 -0.4445 C.ar 1 ****1 -0.0370 13 C10 -1.4160 -4.6231 -0.6392 C.ar 1 ****1 -0.0477 14 C11 -2.7351 -5.0783 -0.6328 C.ar 1 ****1 0.0368 15 C12 -3.7714 -4.1554 -0.4831 C.ar 1 ****1 -0.0477 16 C13 -3.4832 -2.7978 -0.2877 C.ar 1 ****1 -0.0370 17 C14 -3.0674 -6.5276 -0.7324 C.2 1 ****1 0.2443 18 O2 -4.1343 -6.8862 -1.2114 O.2 1 ****1 -0.2702 19 N3 -2.1276 -7.3873 -0.1999 N.am 1 ****1 -0.3090 20 C15 -2.2899 -8.8329 -0.1714 C.3 1 ****1 0.0178 21 C16 -1.7184 -9.4611 -1.4385 C.3 1 ****1 -0.0469 22 C17 -1.5941 -9.3995 1.0643 C.3 1 ****1 -0.0469 23 H -5.2867 1.7192 -1.5810 H 1 ****1 0.0618 24 H -3.9853 3.6648 -0.9540 H 1 ****1 0.0618 25 H -1.7861 3.3983 0.0819 H 1 ****1 0.0639 26 H -4.4062 -0.5284 -1.2439 H 1 ****1 0.0639 27 H 0.0151 1.5004 0.8957 H 1 ****1 0.1705 28 H -0.1569 -2.9494 -0.4347 H 1 ****1 0.0638 29 H -0.6425 -5.2898 -0.7882 H 1 ****1 0.0626 30 H -4.7526 -4.4736 -0.5165 H 1 ****1 0.0626 31 H -4.2599 -2.1304 -0.1599 H 1 ****1 0.0638 32 H -1.3050 -7.0023 0.1801 H 1 ****1 0.1493 33 H -3.3332 -9.0662 -0.1258 H 1 ****1 0.0493 34 H -0.6735 -9.2406 -1.5058 H 1 ****1 0.0247 35 H -2.2230 -9.0619 -2.2934 H 1 ****1 0.0247 36 H -1.8577 -10.5214 -1.4050 H 1 ****1 0.0247 37 H -0.5501 -9.1685 1.0232 H 1 ****1 0.0247 38 H -1.7236 -10.4613 1.0912 H 1 ****1 0.0247 39 H -2.0209 -8.9658 1.9444 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 20 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 12 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 19 32 1 35 20 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 @MOLECULE DC-LH-0000178 37 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.7316 0.9399 3.2158 C.ar 1 ****1 -0.0597 2 C2 -3.5754 2.3037 2.9113 C.ar 1 ****1 -0.0597 3 C3 -2.9287 2.7001 1.7410 C.ar 1 ****1 -0.0362 4 C4 -2.4880 1.7005 0.9007 C.ar 1 ****1 0.0674 5 C5 -2.6733 0.3385 1.1582 C.ar 1 ****1 0.0748 6 C6 -3.2608 -0.0537 2.3469 C.ar 1 ****1 -0.0357 7 N1 -1.7830 1.8402 -0.2844 N.ar 1 ****1 -0.3057 8 C7 -1.5076 0.5694 -0.8156 C.ar 1 ****1 0.3321 9 N2 -2.1015 -0.3781 0.0784 N.ar 1 ****1 -0.2610 10 C8 -2.1237 -1.7811 -0.1033 C.ar 1 ****1 0.0515 11 O1 -0.9024 0.3947 -1.8555 O.2 1 ****1 -0.2462 12 C9 -1.1592 -2.3972 -0.9129 C.ar 1 ****1 -0.0370 13 C10 -1.1373 -3.7833 -1.1036 C.ar 1 ****1 -0.0477 14 C11 -2.0916 -4.5931 -0.4853 C.ar 1 ****1 0.0368 15 C12 -3.0791 -3.9962 0.2997 C.ar 1 ****1 -0.0477 16 C13 -3.1041 -2.6053 0.4666 C.ar 1 ****1 -0.0370 17 C14 -2.0916 -6.0752 -0.6277 C.2 1 ****1 0.2443 18 O2 -2.5963 -6.7730 0.2471 O.2 1 ****1 -0.2702 19 N3 -1.5177 -6.5717 -1.7807 N.am 1 ****1 -0.3085 20 C15 -1.4272 -7.9675 -2.0530 C.3 1 ****1 0.0235 21 C16 -0.1993 -8.7176 -1.6238 C.3 1 ****1 -0.0328 22 C17 -0.4622 -8.4891 -3.0830 C.3 1 ****1 -0.0328 23 H -4.2005 0.6662 4.0934 H 1 ****1 0.0618 24 H -3.9427 3.0177 3.5596 H 1 ****1 0.0618 25 H -2.7865 3.6969 1.5144 H 1 ****1 0.0639 26 H -3.3504 -1.0531 2.5882 H 1 ****1 0.0639 27 H -1.5167 2.6966 -0.6906 H 1 ****1 0.1705 28 H -0.4474 -1.8138 -1.3800 H 1 ****1 0.0638 29 H -0.4131 -4.2084 -1.7034 H 1 ****1 0.0626 30 H -3.7939 -4.5818 0.7591 H 1 ****1 0.0626 31 H -3.8616 -2.1778 1.0219 H 1 ****1 0.0638 32 H -1.1567 -5.9367 -2.4407 H 1 ****1 0.1493 33 H -2.4808 -8.0681 -1.8962 H 1 ****1 0.0498 34 H -0.2903 -9.7009 -1.2118 H 1 ****1 0.0284 35 H 0.6171 -8.5154 -0.9624 H 1 ****1 0.0284 36 H -0.7416 -9.3090 -3.7111 H 1 ****1 0.0284 37 H 0.0877 -8.0565 -3.8924 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 21 22 1 25 22 20 1 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 7 27 1 31 12 28 1 32 13 29 1 33 15 30 1 34 16 31 1 35 19 32 1 36 20 33 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 @MOLECULE DC-LH-0000179 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.3402 0.7541 1.4395 C.ar 1 ****1 -0.0597 2 C2 -4.8679 2.0768 1.3813 C.ar 1 ****1 -0.0597 3 C3 -3.5988 2.3546 0.8736 C.ar 1 ****1 -0.0362 4 C4 -2.8632 1.2852 0.4061 C.ar 1 ****1 0.0674 5 C5 -3.3300 -0.0324 0.4077 C.ar 1 ****1 0.0748 6 C6 -4.5613 -0.3137 0.9717 C.ar 1 ****1 -0.0357 7 N1 -1.5723 1.3003 -0.0976 N.ar 1 ****1 -0.3057 8 C7 -1.1920 -0.0073 -0.4376 C.ar 1 ****1 0.3321 9 N2 -2.3107 -0.8467 -0.1504 N.ar 1 ****1 -0.2610 10 C8 -2.3868 -2.2437 -0.3740 C.ar 1 ****1 0.0515 11 O1 -0.0988 -0.2891 -0.9098 O.2 1 ****1 -0.2462 12 C9 -1.2193 -3.0217 -0.4413 C.ar 1 ****1 -0.0370 13 C10 -1.2714 -4.4154 -0.6102 C.ar 1 ****1 -0.0477 14 C11 -2.5036 -5.0619 -0.7196 C.ar 1 ****1 0.0368 15 C12 -3.6698 -4.2952 -0.7241 C.ar 1 ****1 -0.0477 16 C13 -3.6063 -2.9050 -0.5701 C.ar 1 ****1 -0.0370 17 C14 -2.6343 -6.5377 -0.8706 C.2 1 ****1 0.2443 18 O2 -3.6187 -7.0073 -1.4311 O.2 1 ****1 -0.2702 19 N3 -1.6313 -7.3108 -0.3200 N.am 1 ****1 -0.3085 20 C15 -1.7196 -8.7579 -0.3198 C.3 1 ****1 0.0234 21 C16 -2.4852 -9.3313 0.8863 C.3 1 ****1 -0.0345 22 C17 -1.5967 -10.4358 1.4624 C.3 1 ****1 -0.0513 23 C18 -0.6278 -10.7761 0.3416 C.3 1 ****1 -0.0513 24 C19 -0.3427 -9.4173 -0.2741 C.3 1 ****1 -0.0345 25 H -6.2755 0.5660 1.8330 H 1 ****1 0.0618 26 H -5.4650 2.8487 1.7169 H 1 ****1 0.0618 27 H -3.2267 3.3169 0.8489 H 1 ****1 0.0639 28 H -4.8985 -1.2862 1.0464 H 1 ****1 0.0639 29 H -1.0103 2.1021 -0.2007 H 1 ****1 0.1705 30 H -0.3005 -2.5581 -0.3649 H 1 ****1 0.0638 31 H -0.3972 -4.9621 -0.6535 H 1 ****1 0.0626 32 H -4.5855 -4.7563 -0.8418 H 1 ****1 0.0626 33 H -4.4785 -2.3544 -0.6017 H 1 ****1 0.0638 34 H -0.8447 -6.8728 0.0782 H 1 ****1 0.1493 35 H -2.2397 -8.9748 -1.2294 H 1 ****1 0.0498 36 H -3.4248 -9.7356 0.5724 H 1 ****1 0.0283 37 H -2.6930 -8.5753 1.6145 H 1 ****1 0.0283 38 H -2.1823 -11.2912 1.7276 H 1 ****1 0.0266 39 H -1.0919 -10.1257 2.3534 H 1 ****1 0.0266 40 H -1.0775 -11.4361 -0.3705 H 1 ****1 0.0266 41 H 0.2518 -11.2834 0.6789 H 1 ****1 0.0266 42 H 0.0662 -9.5201 -1.2575 H 1 ****1 0.0283 43 H 0.3761 -8.8492 0.2786 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 20 1 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 7 29 1 33 12 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 @MOLECULE DC-LH-0000180 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.1495 1.6311 1.2936 C.ar 1 ****1 -0.0597 2 C2 -3.6276 2.8205 0.7570 C.ar 1 ****1 -0.0597 3 C3 -2.6092 2.7792 -0.1924 C.ar 1 ****1 -0.0362 4 C4 -2.1792 1.5284 -0.5883 C.ar 1 ****1 0.0674 5 C5 -2.7016 0.3291 -0.1007 C.ar 1 ****1 0.0748 6 C6 -3.6741 0.3736 0.8833 C.ar 1 ****1 -0.0357 7 N1 -1.1630 1.2438 -1.4885 N.ar 1 ****1 -0.3057 8 C7 -1.0240 -0.1468 -1.6108 C.ar 1 ****1 0.3321 9 N2 -2.0045 -0.7330 -0.7447 N.ar 1 ****1 -0.2610 10 C8 -2.2428 -2.1258 -0.6064 C.ar 1 ****1 0.0515 11 O1 -0.2071 -0.6674 -2.3492 O.2 1 ****1 -0.2462 12 C9 -1.2450 -3.0422 -0.9882 C.ar 1 ****1 -0.0370 13 C10 -1.4357 -4.4280 -0.9057 C.ar 1 ****1 -0.0477 14 C11 -2.6343 -4.9418 -0.4129 C.ar 1 ****1 0.0368 15 C12 -3.6490 -4.0547 -0.0523 C.ar 1 ****1 -0.0477 16 C13 -3.4547 -2.6667 -0.1592 C.ar 1 ****1 -0.0370 17 C14 -2.8743 -6.4081 -0.3051 C.2 1 ****1 0.2443 18 O2 -4.0166 -6.8545 -0.3573 O.2 1 ****1 -0.2702 19 N3 -1.7520 -7.1862 -0.1224 N.am 1 ****1 -0.3085 20 C15 -1.8165 -8.6318 0.0596 C.3 1 ****1 0.0234 21 C16 -2.0620 -8.9983 1.5296 C.3 1 ****1 -0.0345 22 C17 -0.8464 -8.7227 2.4154 C.3 1 ****1 -0.0514 23 C18 0.4160 -9.3866 1.8727 C.3 1 ****1 -0.0529 24 C19 0.6807 -9.0040 0.4205 C.3 1 ****1 -0.0514 25 C20 -0.5324 -9.2870 -0.4663 C.3 1 ****1 -0.0345 26 H -4.8971 1.6821 2.0032 H 1 ****1 0.0618 27 H -4.0013 3.7306 1.0685 H 1 ****1 0.0618 28 H -2.1962 3.6415 -0.5809 H 1 ****1 0.0639 29 H -4.0407 -0.4941 1.3049 H 1 ****1 0.0639 30 H -0.6232 1.9136 -1.9672 H 1 ****1 0.1705 31 H -0.3442 -2.6820 -1.3400 H 1 ****1 0.0638 32 H -0.6871 -5.0697 -1.2104 H 1 ****1 0.0626 33 H -4.5491 -4.4204 0.2956 H 1 ****1 0.0626 34 H -4.2249 -2.0299 0.0985 H 1 ****1 0.0638 35 H -0.8703 -6.7483 -0.1144 H 1 ****1 0.1493 36 H -2.6454 -9.0061 -0.5040 H 1 ****1 0.0498 37 H -2.2995 -10.0399 1.5881 H 1 ****1 0.0283 38 H -2.8668 -8.3894 1.8853 H 1 ****1 0.0283 39 H -1.0412 -9.1006 3.3973 H 1 ****1 0.0266 40 H -0.6829 -7.6654 2.4341 H 1 ****1 0.0266 41 H 0.3024 -10.4487 1.9354 H 1 ****1 0.0265 42 H 1.2453 -9.0519 2.4602 H 1 ****1 0.0265 43 H 1.5145 -9.5689 0.0590 H 1 ****1 0.0266 44 H 0.8852 -7.9544 0.3828 H 1 ****1 0.0266 45 H -0.6826 -10.3454 -0.5132 H 1 ****1 0.0283 46 H -0.3304 -8.8728 -1.4320 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 20 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 7 30 1 34 12 31 1 35 13 32 1 36 15 33 1 37 16 34 1 38 19 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 @MOLECULE DC-LH-0000181 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0520 1.2825 2.6295 C.ar 1 ****1 -0.0597 2 C2 -2.3308 2.4460 2.3138 C.ar 1 ****1 -0.0597 3 C3 -1.3314 2.4189 1.3418 C.ar 1 ****1 -0.0362 4 C4 -1.1154 1.2178 0.6991 C.ar 1 ****1 0.0674 5 C5 -1.8377 0.0528 0.9744 C.ar 1 ****1 0.0748 6 C6 -2.7910 0.0704 1.9764 C.ar 1 ****1 -0.0357 7 N1 -0.1588 0.9359 -0.2629 N.ar 1 ****1 -0.3057 8 C7 -0.2493 -0.4151 -0.6205 C.ar 1 ****1 0.3321 9 N2 -1.3210 -0.9728 0.1410 N.ar 1 ****1 -0.2610 10 C8 -1.7443 -2.3233 0.1162 C.ar 1 ****1 0.0515 11 O1 0.4827 -0.9394 -1.4538 O.2 1 ****1 -0.2462 12 C9 -0.8697 -3.3251 -0.3291 C.ar 1 ****1 -0.0370 13 C10 -1.2371 -4.6779 -0.3349 C.ar 1 ****1 -0.0477 14 C11 -2.5048 -5.0659 0.0992 C.ar 1 ****1 0.0368 15 C12 -3.3934 -4.0780 0.5318 C.ar 1 ****1 -0.0477 16 C13 -3.0255 -2.7269 0.5088 C.ar 1 ****1 -0.0370 17 C14 -2.9685 -6.4833 0.1233 C.2 1 ****1 0.2445 18 O2 -4.0680 -6.7605 0.5932 O.2 1 ****1 -0.2702 19 N3 -2.1287 -7.4432 -0.4001 N.am 1 ****1 -0.3008 20 C15 -2.5445 -8.8330 -0.4333 C.3 1 ****1 0.1093 21 O3 -4.4159 -9.8931 -1.4151 O.3 1 ****1 -0.4668 22 C16 -3.2908 -9.1868 -1.7123 C.2 1 ****1 0.3242 23 O4 -2.9034 -8.9056 -2.8420 O.2 1 ****1 -0.2491 24 C17 -5.1988 -10.2993 -2.5367 C.3 1 ****1 0.0817 25 H -3.7859 1.3211 3.3540 H 1 ****1 0.0618 26 H -2.5423 3.3283 2.8056 H 1 ****1 0.0618 27 H -0.7784 3.2598 1.1135 H 1 ****1 0.0639 28 H -3.2986 -0.7895 2.2371 H 1 ****1 0.0639 29 H 0.4828 1.5828 -0.6360 H 1 ****1 0.1705 30 H 0.0703 -3.0590 -0.6617 H 1 ****1 0.0638 31 H -0.5662 -5.3906 -0.6621 H 1 ****1 0.0626 32 H -4.3301 -4.3467 0.8716 H 1 ****1 0.0626 33 H -3.7154 -2.0120 0.7881 H 1 ****1 0.0638 34 H -1.2459 -7.1855 -0.7516 H 1 ****1 0.1496 35 H -3.1871 -9.0192 0.4018 H 1 ****1 0.0577 36 H -1.6627 -9.4378 -0.3931 H 1 ****1 0.0577 37 H -6.0545 -10.8439 -2.1960 H 1 ****1 0.0661 38 H -4.6098 -10.9237 -3.1755 H 1 ****1 0.0661 39 H -5.5193 -9.4348 -3.0797 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 21 22 1 24 21 24 1 25 22 20 1 26 22 23 2 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 7 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 24 37 1 40 24 38 1 41 24 39 1 @MOLECULE DC-LH-0000182 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.9046 1.6123 -1.4167 C.ar 1 ****1 -0.0597 2 C2 -3.2069 2.7512 -0.9644 C.ar 1 ****1 -0.0597 3 C3 -2.0714 2.6293 -0.1580 C.ar 1 ****1 -0.0362 4 C4 -1.6866 1.3533 0.1825 C.ar 1 ****1 0.0674 5 C5 -2.3882 0.2197 -0.2343 C.ar 1 ****1 0.0748 6 C6 -3.4882 0.3255 -1.0620 C.ar 1 ****1 -0.0357 7 N1 -0.5931 0.9475 0.9409 N.ar 1 ****1 -0.3057 8 C7 -0.5811 -0.4538 1.0046 C.ar 1 ****1 0.3321 9 N2 -1.7133 -0.8979 0.2799 N.ar 1 ****1 -0.2610 10 C8 -2.1230 -2.2254 0.1316 C.ar 1 ****1 0.0515 11 O1 0.2528 -1.1158 1.6216 O.2 1 ****1 -0.2462 12 C9 -1.1693 -3.2011 -0.1555 C.ar 1 ****1 -0.0370 13 C10 -1.5372 -4.5429 -0.2286 C.ar 1 ****1 -0.0477 14 C11 -2.8783 -4.9233 -0.1135 C.ar 1 ****1 0.0370 15 C12 -3.8299 -3.9517 0.2230 C.ar 1 ****1 -0.0477 16 C13 -3.4518 -2.6102 0.3489 C.ar 1 ****1 -0.0370 17 C14 -3.3171 -6.3414 -0.2834 C.2 1 ****1 0.2466 18 O2 -4.2827 -6.7200 0.3799 O.2 1 ****1 -0.2700 19 N3 -2.6343 -7.1892 -1.1724 N.am 1 ****1 -0.2975 20 C15 -3.1062 -8.5744 -1.2742 C.3 1 ****1 0.0150 21 C16 -1.9881 -9.5370 -1.6821 C.3 1 ****1 -0.0371 22 C17 -1.2415 -9.0424 -2.9186 C.3 1 ****1 -0.0502 23 C18 -0.7515 -7.6175 -2.6993 C.3 1 ****1 -0.0371 24 C19 -1.9271 -6.7100 -2.3638 C.3 1 ****1 0.0150 25 H -4.7347 1.7302 -2.0184 H 1 ****1 0.0618 26 H -3.5400 3.6902 -1.2332 H 1 ****1 0.0618 27 H -1.5470 3.4569 0.1663 H 1 ****1 0.0639 28 H -3.9836 -0.5122 -1.4052 H 1 ****1 0.0639 29 H 0.0646 1.5458 1.3637 H 1 ****1 0.1705 30 H -0.1869 -2.9283 -0.3146 H 1 ****1 0.0638 31 H -0.8123 -5.2639 -0.3691 H 1 ****1 0.0626 32 H -4.8125 -4.2261 0.3784 H 1 ****1 0.0626 33 H -4.1564 -1.9004 0.6033 H 1 ****1 0.0638 34 H -3.8849 -8.6203 -2.0066 H 1 ****1 0.0464 35 H -3.4611 -8.8725 -0.3098 H 1 ****1 0.0464 36 H -2.4152 -10.4947 -1.8947 H 1 ****1 0.0280 37 H -1.2901 -9.6000 -0.8735 H 1 ****1 0.0280 38 H -1.8998 -9.0643 -3.7618 H 1 ****1 0.0266 39 H -0.3997 -9.6784 -3.0971 H 1 ****1 0.0266 40 H -0.2748 -7.2654 -3.5902 H 1 ****1 0.0280 41 H -0.0551 -7.6060 -1.8871 H 1 ****1 0.0280 42 H -2.6053 -6.6948 -3.1913 H 1 ****1 0.0464 43 H -1.5546 -5.7263 -2.1677 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 7 29 1 33 12 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 @MOLECULE DC-LH-0000183 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.6594 1.1900 2.9528 C.ar 1 ****1 -0.0597 2 C2 -3.0053 2.4120 2.7185 C.ar 1 ****1 -0.0597 3 C3 -2.0148 2.5061 1.7443 C.ar 1 ****1 -0.0362 4 C4 -1.7478 1.3665 1.0140 C.ar 1 ****1 0.0674 5 C5 -2.4098 0.1455 1.1971 C.ar 1 ****1 0.0748 6 C6 -3.3472 0.0414 2.2075 C.ar 1 ****1 -0.0357 7 N1 -0.7907 1.2144 0.0273 N.ar 1 ****1 -0.3057 8 C7 -0.8231 -0.1010 -0.4546 C.ar 1 ****1 0.3321 9 N2 -1.8594 -0.7796 0.2689 N.ar 1 ****1 -0.2610 10 C8 -2.2179 -2.1454 0.1011 C.ar 1 ****1 0.0515 11 O1 -0.0863 -0.4996 -1.3370 O.2 1 ****1 -0.2462 12 C9 -1.3106 -3.0370 -0.4984 C.ar 1 ****1 -0.0370 13 C10 -1.5755 -4.4131 -0.6382 C.ar 1 ****1 -0.0477 14 C11 -2.7958 -4.9393 -0.2299 C.ar 1 ****1 0.0370 15 C12 -3.7192 -4.0581 0.3555 C.ar 1 ****1 -0.0477 16 C13 -3.4429 -2.6858 0.5016 C.ar 1 ****1 -0.0370 17 C14 -3.1376 -6.3953 -0.2327 C.2 1 ****1 0.2467 18 O2 -3.9176 -6.7653 0.6505 O.2 1 ****1 -0.2700 19 N3 -2.5913 -7.3194 -1.1362 N.am 1 ****1 -0.2932 20 C15 -3.0230 -8.7137 -0.9471 C.3 1 ****1 0.0385 21 C16 -2.0128 -9.7031 -1.5264 C.3 1 ****1 0.0635 22 O3 -1.7774 -9.4308 -2.9144 O.3 1 ****1 -0.3767 23 C17 -1.2448 -8.1076 -3.0750 C.3 1 ****1 0.0635 24 C18 -2.2036 -7.0338 -2.5276 C.3 1 ****1 0.0385 25 H -4.3829 1.1358 3.6867 H 1 ****1 0.0618 26 H -3.2609 3.2447 3.2720 H 1 ****1 0.0618 27 H -1.5043 3.3871 1.5764 H 1 ****1 0.0639 28 H -3.8073 -0.8599 2.4096 H 1 ****1 0.0639 29 H -0.1813 1.9206 -0.2876 H 1 ****1 0.1705 30 H -0.4136 -2.6677 -0.8506 H 1 ****1 0.0638 31 H -0.8595 -5.0345 -1.0460 H 1 ****1 0.0626 32 H -4.6242 -4.4265 0.6874 H 1 ****1 0.0626 33 H -4.1590 -2.0665 0.9125 H 1 ****1 0.0638 34 H -3.9647 -8.8542 -1.4354 H 1 ****1 0.0487 35 H -3.1041 -8.8976 0.1038 H 1 ****1 0.0487 36 H -2.3953 -10.6970 -1.4231 H 1 ****1 0.0575 37 H -1.0897 -9.6041 -0.9945 H 1 ****1 0.0575 38 H -1.0789 -7.9252 -4.1163 H 1 ****1 0.0575 39 H -0.3299 -8.0485 -2.5233 H 1 ****1 0.0575 40 H -3.0834 -7.0096 -3.1362 H 1 ****1 0.0487 41 H -1.7005 -6.0897 -2.5502 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 7 29 1 33 12 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 @MOLECULE DC-LH-0000184 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.6608 1.6882 0.6305 C.ar 1 ****1 -0.0597 2 C2 -3.8673 2.8342 0.8028 C.ar 1 ****1 -0.0597 3 C3 -2.4776 2.7473 0.7421 C.ar 1 ****1 -0.0362 4 C4 -1.9354 1.4950 0.5407 C.ar 1 ****1 0.0674 5 C5 -2.7005 0.3337 0.3843 C.ar 1 ****1 0.0748 6 C6 -4.0801 0.4348 0.3899 C.ar 1 ****1 -0.0357 7 N1 -0.5943 1.1660 0.4393 N.ar 1 ****1 -0.3057 8 C7 -0.4669 -0.2143 0.2201 C.ar 1 ****1 0.3321 9 N2 -1.7972 -0.7456 0.1914 N.ar 1 ****1 -0.2610 10 C8 -2.1347 -2.1086 -0.0071 C.ar 1 ****1 0.0515 11 O1 0.6077 -0.7762 0.1133 O.2 1 ****1 -0.2462 12 C9 -1.2119 -2.9892 -0.5971 C.ar 1 ****1 -0.0370 13 C10 -1.5120 -4.3426 -0.8015 C.ar 1 ****1 -0.0477 14 C11 -2.7752 -4.8335 -0.4761 C.ar 1 ****1 0.0370 15 C12 -3.6911 -3.9894 0.1481 C.ar 1 ****1 -0.0477 16 C13 -3.3587 -2.6541 0.4014 C.ar 1 ****1 -0.0370 17 C14 -3.1497 -6.2551 -0.6746 C.2 1 ****1 0.2467 18 O2 -3.8107 -6.7906 0.2148 O.2 1 ****1 -0.2700 19 N3 -2.7393 -6.9353 -1.8308 N.am 1 ****1 -0.2960 20 C15 -3.1437 -8.3454 -1.9085 C.3 1 ****1 0.0240 21 C16 -2.2157 -9.2210 -2.7490 C.3 1 ****1 0.0096 22 S1 -2.0520 -8.6188 -4.4580 S.3 1 ****1 -0.1577 23 C17 -1.5672 -6.9152 -4.0504 C.3 1 ****1 0.0096 24 C18 -2.5844 -6.2492 -3.1252 C.3 1 ****1 0.0240 25 H -5.6883 1.7700 0.6818 H 1 ****1 0.0618 26 H -4.3165 3.7471 0.9756 H 1 ****1 0.0618 27 H -1.8806 3.5829 0.8433 H 1 ****1 0.0639 28 H -4.6697 -0.3951 0.2206 H 1 ****1 0.0639 29 H 0.1540 1.8018 0.5101 H 1 ****1 0.1705 30 H -0.2892 -2.6297 -0.8874 H 1 ****1 0.0638 31 H -0.7975 -4.9760 -1.1930 H 1 ****1 0.0626 32 H -4.6176 -4.3502 0.4246 H 1 ****1 0.0626 33 H -4.0333 -2.0550 0.9026 H 1 ****1 0.0638 34 H -4.1237 -8.3898 -2.3356 H 1 ****1 0.0473 35 H -3.1066 -8.7299 -0.9107 H 1 ****1 0.0473 36 H -2.6092 -10.2158 -2.7715 H 1 ****1 0.0392 37 H -1.2452 -9.1930 -2.2992 H 1 ****1 0.0392 38 H -1.4965 -6.3480 -4.9550 H 1 ****1 0.0392 39 H -0.6244 -6.9464 -3.5454 H 1 ****1 0.0392 40 H -3.5340 -6.2379 -3.6182 H 1 ****1 0.0473 41 H -2.2230 -5.2637 -2.9177 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 7 29 1 33 12 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 @MOLECULE DC-LH-0000185 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.2859 1.0655 1.9147 C.ar 1 ****1 -0.0597 2 C2 -3.5655 2.2681 1.8243 C.ar 1 ****1 -0.0597 3 C3 -2.3855 2.3287 1.0862 C.ar 1 ****1 -0.0362 4 C4 -1.9890 1.1743 0.4415 C.ar 1 ****1 0.0674 5 C5 -2.7020 -0.0294 0.4869 C.ar 1 ****1 0.0748 6 C6 -3.8462 -0.0972 1.2616 C.ar 1 ****1 -0.0357 7 N1 -0.8436 0.9887 -0.3127 N.ar 1 ****1 -0.3057 8 C7 -0.7958 -0.3360 -0.7715 C.ar 1 ****1 0.3321 9 N2 -1.9799 -0.9815 -0.2857 N.ar 1 ****1 -0.2610 10 C8 -2.3273 -2.3425 -0.4977 C.ar 1 ****1 0.0515 11 O1 0.1087 -0.7685 -1.4642 O.2 1 ****1 -0.2462 12 C9 -1.3427 -3.2775 -0.8587 C.ar 1 ****1 -0.0370 13 C10 -1.6356 -4.6414 -1.0029 C.ar 1 ****1 -0.0477 14 C11 -2.9314 -5.1098 -0.7834 C.ar 1 ****1 0.0368 15 C12 -3.9416 -4.1895 -0.5089 C.ar 1 ****1 -0.0477 16 C13 -3.6393 -2.8239 -0.3831 C.ar 1 ****1 -0.0370 17 C14 -3.2595 -6.5630 -0.8441 C.2 1 ****1 0.2443 18 O2 -4.3847 -6.9350 -1.1498 O.2 1 ****1 -0.2702 19 N3 -2.2316 -7.4158 -0.4890 N.am 1 ****1 -0.3083 20 C15 -2.3976 -8.8662 -0.4218 C.3 1 ****1 0.0276 21 C16 -2.9178 -9.3133 0.9473 C.3 1 ****1 -0.0109 22 C17 -1.8242 -9.2480 2.0043 C.3 1 ****1 0.0493 23 O3 -0.6907 -10.0166 1.6040 O.3 1 ****1 -0.3796 24 C18 -0.0961 -9.5214 0.4071 C.3 1 ****1 0.0493 25 C19 -1.0807 -9.5736 -0.7541 C.3 1 ****1 -0.0109 26 H -5.1544 1.0359 2.4714 H 1 ****1 0.0618 27 H -3.9124 3.1116 2.3073 H 1 ****1 0.0618 28 H -1.8325 3.1978 1.0242 H 1 ****1 0.0639 29 H -4.3656 -0.9838 1.3575 H 1 ****1 0.0639 30 H -0.1671 1.6795 -0.4985 H 1 ****1 0.1705 31 H -0.3772 -2.9516 -1.0222 H 1 ****1 0.0638 32 H -0.8896 -5.3015 -1.2726 H 1 ****1 0.0626 33 H -4.9153 -4.5129 -0.3976 H 1 ****1 0.0626 34 H -4.4044 -2.1557 -0.2012 H 1 ****1 0.0638 35 H -1.3518 -7.0307 -0.2724 H 1 ****1 0.1493 36 H -3.1303 -9.1419 -1.1513 H 1 ****1 0.0500 37 H -3.2713 -10.3206 0.8736 H 1 ****1 0.0305 38 H -3.7087 -8.6543 1.2392 H 1 ****1 0.0305 39 H -2.2035 -9.6354 2.9268 H 1 ****1 0.0560 40 H -1.5234 -8.2284 2.1261 H 1 ****1 0.0560 41 H 0.7588 -10.1188 0.1681 H 1 ****1 0.0560 42 H 0.1905 -8.5027 0.5653 H 1 ****1 0.0560 43 H -1.2875 -10.5976 -0.9859 H 1 ****1 0.0305 44 H -0.6362 -9.0703 -1.5872 H 1 ****1 0.0305 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 20 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 7 30 1 34 12 31 1 35 13 32 1 36 15 33 1 37 16 34 1 38 19 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 @MOLECULE DC-LH-0000186 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.3970 1.0312 2.6885 C.ar 1 ****1 -0.0597 2 C2 -4.0077 2.3436 2.3769 C.ar 1 ****1 -0.0597 3 C3 -3.0580 2.5838 1.3835 C.ar 1 ****1 -0.0362 4 C4 -2.5595 1.4864 0.7111 C.ar 1 ****1 0.0674 5 C5 -2.9549 0.1732 0.9779 C.ar 1 ****1 0.0748 6 C6 -3.8476 -0.0643 2.0091 C.ar 1 ****1 -0.0357 7 N1 -1.6000 1.4695 -0.2886 N.ar 1 ****1 -0.3057 8 C7 -1.3695 0.1441 -0.6884 C.ar 1 ****1 0.3321 9 N2 -2.2382 -0.6767 0.0924 N.ar 1 ****1 -0.2610 10 C8 -2.3740 -2.0842 -0.0102 C.ar 1 ****1 0.0515 11 O1 -0.5789 -0.1638 -1.5721 O.2 1 ****1 -0.2462 12 C9 -1.3525 -2.8736 -0.5654 C.ar 1 ****1 -0.0370 13 C10 -1.4682 -4.2722 -0.6466 C.ar 1 ****1 -0.0477 14 C11 -2.6178 -4.9104 -0.1792 C.ar 1 ****1 0.0368 15 C12 -3.6452 -4.1407 0.3642 C.ar 1 ****1 -0.0477 16 C13 -3.5329 -2.7489 0.4077 C.ar 1 ****1 -0.0370 17 C14 -2.7337 -6.3929 -0.2660 C.2 1 ****1 0.2443 18 O2 -1.7325 -7.0970 -0.2727 O.2 1 ****1 -0.2702 19 N3 -4.0229 -6.8808 -0.3516 N.am 1 ****1 -0.3081 20 C15 -4.3202 -8.3032 -0.4807 C.3 1 ****1 0.0330 21 C16 -4.3063 -8.7500 -1.9455 C.3 1 ****1 0.0061 22 C17 -5.5578 -8.2965 -2.7010 C.3 1 ****1 -0.0304 23 N4 -6.8221 -8.6508 -2.0431 N.4 1 ****1 0.2332 24 C18 -6.8545 -8.1732 -0.6578 C.3 1 ****1 -0.0304 25 C19 -5.6609 -8.6257 0.1863 C.3 1 ****1 0.0061 26 C20 -7.1190 -10.0791 -2.1422 C.3 1 ****1 -0.0431 27 H -5.0981 0.8710 3.4287 H 1 ****1 0.0618 28 H -4.4273 3.1368 2.8866 H 1 ****1 0.0618 29 H -2.7420 3.5407 1.1611 H 1 ****1 0.0639 30 H -4.1032 -1.0288 2.2722 H 1 ****1 0.0639 31 H -1.1505 2.2627 -0.6600 H 1 ****1 0.1705 32 H -0.4985 -2.4165 -0.9214 H 1 ****1 0.0638 33 H -0.7003 -4.8289 -1.0532 H 1 ****1 0.0626 34 H -4.4913 -4.6004 0.7354 H 1 ****1 0.0626 35 H -4.3288 -2.1937 0.7589 H 1 ****1 0.0638 36 H -4.7720 -6.2425 -0.3244 H 1 ****1 0.1493 37 H -3.5511 -8.8520 0.0215 H 1 ****1 0.0502 38 H -4.2516 -9.8181 -1.9794 H 1 ****1 0.0335 39 H -3.4574 -8.3012 -2.4175 H 1 ****1 0.0335 40 H -5.5463 -8.7488 -3.6706 H 1 ****1 0.0815 41 H -5.5217 -7.2278 -2.7403 H 1 ****1 0.0815 42 H -7.5677 -8.1703 -2.5466 H 1 ****1 0.2030 43 H -7.7491 -8.5374 -0.1974 H 1 ****1 0.0815 44 H -6.8167 -7.1046 -0.6985 H 1 ****1 0.0815 45 H -5.7257 -9.6834 0.3343 H 1 ****1 0.0335 46 H -5.6989 -8.0974 1.1160 H 1 ****1 0.0335 47 H -6.3644 -10.6368 -1.6280 H 1 ****1 0.0777 48 H -7.1373 -10.3690 -3.1720 H 1 ****1 0.0777 49 H -8.0727 -10.2768 -1.6991 H 1 ****1 0.0777 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 1 28 24 25 1 29 25 20 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 @MOLECULE DC-LH-0000187 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.4860 1.3108 1.5873 C.ar 1 ****1 -0.0597 2 C2 -3.8097 2.5354 1.4597 C.ar 1 ****1 -0.0597 3 C3 -2.5823 2.5961 0.8050 C.ar 1 ****1 -0.0362 4 C4 -2.0929 1.4165 0.2810 C.ar 1 ****1 0.0674 5 C5 -2.7538 0.1854 0.3695 C.ar 1 ****1 0.0748 6 C6 -3.9508 0.1235 1.0602 C.ar 1 ****1 -0.0357 7 N1 -0.8896 1.2341 -0.3770 N.ar 1 ****1 -0.3057 8 C7 -0.7530 -0.1138 -0.7272 C.ar 1 ****1 0.3321 9 N2 -1.9339 -0.7844 -0.2733 N.ar 1 ****1 -0.2610 10 C8 -2.2047 -2.1720 -0.4267 C.ar 1 ****1 0.0515 11 O1 0.2222 -0.5470 -1.3300 O.2 1 ****1 -0.2462 12 C9 -1.1583 -3.0683 -0.6987 C.ar 1 ****1 -0.0370 13 C10 -1.3684 -4.4522 -0.8216 C.ar 1 ****1 -0.0477 14 C11 -2.6457 -4.9929 -0.6766 C.ar 1 ****1 0.0368 15 C12 -3.7073 -4.1099 -0.4555 C.ar 1 ****1 -0.0477 16 C13 -3.4877 -2.7244 -0.3474 C.ar 1 ****1 -0.0370 17 C14 -2.9334 -6.4635 -0.7330 C.2 1 ****1 0.2443 18 O2 -4.0829 -6.8707 -0.5939 O.2 1 ****1 -0.2702 19 N3 -1.8659 -7.3141 -0.9267 N.am 1 ****1 -0.3072 20 C15 -2.0359 -8.7490 -0.9662 C.3 1 ****1 0.0371 21 C16 -0.7141 -9.4438 -1.1817 C.ar 1 ****1 -0.0303 22 C17 0.0956 -9.8130 -0.0971 C.ar 1 ****1 -0.0571 23 C18 1.3256 -10.4421 -0.3115 C.ar 1 ****1 -0.0615 24 C19 1.7639 -10.6982 -1.6096 C.ar 1 ****1 -0.0617 25 C20 0.9735 -10.3263 -2.6948 C.ar 1 ****1 -0.0615 26 C21 -0.2559 -9.6988 -2.4827 C.ar 1 ****1 -0.0571 27 H -5.3937 1.2827 2.0776 H 1 ****1 0.0618 28 H -4.2246 3.3944 1.8533 H 1 ****1 0.0618 29 H -2.0620 3.4828 0.7155 H 1 ****1 0.0639 30 H -4.4404 -0.7762 1.1858 H 1 ****1 0.0639 31 H -0.2325 1.9417 -0.5688 H 1 ****1 0.1705 32 H -0.2019 -2.6977 -0.8123 H 1 ****1 0.0638 33 H -0.5697 -5.0745 -1.0212 H 1 ****1 0.0626 34 H -4.6667 -4.4804 -0.3703 H 1 ****1 0.0626 35 H -4.2955 -2.0980 -0.2057 H 1 ****1 0.0638 36 H -0.9648 -6.9345 -1.0412 H 1 ****1 0.1493 37 H -2.6986 -9.0010 -1.7676 H 1 ****1 0.0512 38 H -2.4415 -9.0703 -0.0296 H 1 ****1 0.0512 39 H -0.2191 -9.6187 0.8663 H 1 ****1 0.0621 40 H 1.9103 -10.7174 0.4930 H 1 ****1 0.0618 41 H 2.6721 -11.1625 -1.7665 H 1 ****1 0.0618 42 H 1.2969 -10.5147 -3.6566 H 1 ****1 0.0618 43 H -0.8332 -9.4199 -3.2914 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 21 20 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 21 ar 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 @MOLECULE DC-LH-0000188 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.7201 1.8880 -0.1738 C.ar 1 ****1 -0.0597 2 C2 -4.0476 3.1190 -0.0872 C.ar 1 ****1 -0.0597 3 C3 -2.6628 3.1761 -0.2227 C.ar 1 ****1 -0.0362 4 C4 -2.0097 1.9880 -0.4789 C.ar 1 ****1 0.0674 5 C5 -2.6558 0.7527 -0.6150 C.ar 1 ****1 0.0748 6 C6 -4.0239 0.6934 -0.4163 C.ar 1 ****1 -0.0357 7 N1 -0.6459 1.7967 -0.6125 N.ar 1 ****1 -0.3057 8 C7 -0.3877 0.4401 -0.8496 C.ar 1 ****1 0.3321 9 N2 -1.6561 -0.2222 -0.8796 N.ar 1 ****1 -0.2610 10 C8 -1.8551 -1.6102 -1.1169 C.ar 1 ****1 0.0515 11 O1 0.7376 -0.0021 -1.0183 O.2 1 ****1 -0.2462 12 C9 -0.7968 -2.5205 -0.9436 C.ar 1 ****1 -0.0370 13 C10 -0.9638 -3.9038 -1.1237 C.ar 1 ****1 -0.0477 14 C11 -2.2084 -4.4151 -1.4870 C.ar 1 ****1 0.0368 15 C12 -3.2625 -3.5266 -1.7032 C.ar 1 ****1 -0.0477 16 C13 -3.0765 -2.1442 -1.5460 C.ar 1 ****1 -0.0370 17 C14 -2.4754 -5.8754 -1.5980 C.2 1 ****1 0.2443 18 O2 -3.6127 -6.3040 -1.4331 O.2 1 ****1 -0.2702 19 N3 -1.4050 -6.6890 -1.8960 N.am 1 ****1 -0.3072 20 C15 -1.5881 -8.1180 -1.9897 C.3 1 ****1 0.0371 21 C16 -0.3043 -8.8121 -2.3592 C.ar 1 ****1 -0.0302 22 C17 -0.0101 -9.0915 -3.7019 C.ar 1 ****1 -0.0557 23 C18 1.1856 -9.7253 -4.0477 C.ar 1 ****1 -0.0431 24 C19 2.0968 -10.0745 -3.0534 C.ar 1 ****1 0.0410 25 C20 1.8244 -9.7924 -1.7165 C.ar 1 ****1 -0.0431 26 C21 0.6284 -9.1590 -1.3703 C.ar 1 ****1 -0.0557 27 Cl1 3.5690 -10.8562 -3.4798 Cl 1 ****1 -0.0835 28 H -5.7451 1.8618 -0.0570 H 1 ****1 0.0618 29 H -4.5831 3.9856 0.0779 H 1 ****1 0.0618 30 H -2.1485 4.0666 -0.1356 H 1 ****1 0.0639 31 H -4.5220 -0.2100 -0.4456 H 1 ****1 0.0639 32 H 0.0366 2.5035 -0.5505 H 1 ****1 0.1705 33 H 0.1325 -2.1606 -0.6755 H 1 ****1 0.0638 34 H -0.1643 -4.5418 -0.9868 H 1 ****1 0.0626 35 H -4.1877 -3.8893 -1.9815 H 1 ****1 0.0626 36 H -3.8600 -1.5049 -1.7519 H 1 ****1 0.0638 37 H -0.5147 -6.2960 -2.0452 H 1 ****1 0.1493 38 H -2.3246 -8.3266 -2.7374 H 1 ****1 0.0512 39 H -1.9047 -8.4808 -1.0342 H 1 ****1 0.0512 40 H -0.6817 -8.8269 -4.4395 H 1 ****1 0.0621 41 H 1.3934 -9.9343 -5.0367 H 1 ****1 0.0632 42 H 2.5042 -10.0506 -0.9842 H 1 ****1 0.0632 43 H 0.4296 -8.9449 -0.3806 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 21 20 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 24 27 1 29 25 26 ar 30 26 21 ar 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 12 33 1 37 13 34 1 38 15 35 1 39 16 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 22 40 1 44 23 41 1 45 25 42 1 46 26 43 1 @MOLECULE DC-LH-0000189 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.8317 1.5686 -1.5257 C.ar 1 ****1 -0.0597 2 C2 -4.3182 2.8567 -1.2949 C.ar 1 ****1 -0.0597 3 C3 -3.0318 3.0228 -0.7866 C.ar 1 ****1 -0.0362 4 C4 -2.3193 1.8773 -0.4989 C.ar 1 ****1 0.0674 5 C5 -2.8181 0.5822 -0.6872 C.ar 1 ****1 0.0748 6 C6 -4.0721 0.4219 -1.2453 C.ar 1 ****1 -0.0357 7 N1 -1.0252 1.7936 -0.0174 N.ar 1 ****1 -0.3057 8 C7 -0.6611 0.4445 0.1193 C.ar 1 ****1 0.3321 9 N2 -1.8013 -0.3273 -0.2874 N.ar 1 ****1 -0.2610 10 C8 -1.8710 -1.7443 -0.2982 C.ar 1 ****1 0.0515 11 O1 0.4232 0.0862 0.5354 O.2 1 ****1 -0.2462 12 C9 -0.6935 -2.5054 -0.3263 C.ar 1 ****1 -0.0370 13 C10 -0.7112 -3.9090 -0.3637 C.ar 1 ****1 -0.0477 14 C11 -1.9189 -4.6077 -0.3629 C.ar 1 ****1 0.0368 15 C12 -3.1042 -3.8654 -0.3074 C.ar 1 ****1 -0.0477 16 C13 -3.0755 -2.4583 -0.2557 C.ar 1 ****1 -0.0370 17 C14 -1.9953 -6.1065 -0.4343 C.2 1 ****1 0.2443 18 O2 -3.0799 -6.6638 -0.5447 O.2 1 ****1 -0.2702 19 N3 -0.8011 -6.8034 -0.3612 N.am 1 ****1 -0.3072 20 C15 -0.7629 -8.2503 -0.3839 C.3 1 ****1 0.0371 21 C16 0.6570 -8.7717 -0.3319 C.ar 1 ****1 -0.0301 22 C17 1.4058 -8.9549 -1.5074 C.ar 1 ****1 -0.0544 23 C18 2.7158 -9.4436 -1.4481 C.ar 1 ****1 -0.0261 24 C19 3.2838 -9.7413 -0.2157 C.ar 1 ****1 0.1234 25 C20 2.5660 -9.5621 0.9596 C.ar 1 ****1 -0.0261 26 C21 1.2572 -9.0735 0.9029 C.ar 1 ****1 -0.0544 27 F1 4.5380 -10.2096 -0.1595 F 1 ****1 -0.2055 28 H -5.7844 1.4641 -1.9082 H 1 ****1 0.0618 29 H -4.8980 3.6847 -1.5034 H 1 ****1 0.0618 30 H -2.6300 3.9607 -0.6321 H 1 ****1 0.0639 31 H -4.4417 -0.5194 -1.4514 H 1 ****1 0.0639 32 H -0.4481 2.5621 0.1965 H 1 ****1 0.1705 33 H 0.2161 -2.0179 -0.3193 H 1 ****1 0.0638 34 H 0.1793 -4.4297 -0.3922 H 1 ****1 0.0626 35 H -4.0121 -4.3561 -0.3044 H 1 ****1 0.0626 36 H -3.9649 -1.9397 -0.1847 H 1 ****1 0.0638 37 H 0.0435 -6.3022 -0.2921 H 1 ****1 0.1493 38 H -1.2268 -8.5957 -1.2842 H 1 ****1 0.0512 39 H -1.2839 -8.6121 0.4779 H 1 ****1 0.0512 40 H 0.9857 -8.7270 -2.4221 H 1 ****1 0.0622 41 H 3.2573 -9.5821 -2.3157 H 1 ****1 0.0646 42 H 2.9963 -9.7883 1.8699 H 1 ****1 0.0646 43 H 0.7263 -8.9330 1.7766 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 21 20 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 24 27 1 29 25 26 ar 30 26 21 ar 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 12 33 1 37 13 34 1 38 15 35 1 39 16 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 22 40 1 44 23 41 1 45 25 42 1 46 26 43 1 @MOLECULE DC-LH-0000190 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.2918 1.2678 1.7542 C.ar 1 ****1 -0.0597 2 C2 -3.7184 2.5317 1.5375 C.ar 1 ****1 -0.0597 3 C3 -2.5548 2.6597 0.7805 C.ar 1 ****1 -0.0362 4 C4 -2.0246 1.5042 0.2440 C.ar 1 ****1 0.0674 5 C5 -2.5880 0.2365 0.4229 C.ar 1 ****1 0.0748 6 C6 -3.7141 0.1083 1.2164 C.ar 1 ****1 -0.0357 7 N1 -0.8650 1.3789 -0.5049 N.ar 1 ****1 -0.3057 8 C7 -0.6583 0.0294 -0.8215 C.ar 1 ****1 0.3321 9 N2 -1.7551 -0.6964 -0.2511 N.ar 1 ****1 -0.2610 10 C8 -1.9464 -2.1006 -0.3182 C.ar 1 ****1 0.0515 11 O1 0.2930 -0.3673 -1.4794 O.2 1 ****1 -0.2462 12 C9 -0.8551 -2.9444 -0.5800 C.ar 1 ****1 -0.0370 13 C10 -0.9958 -4.3371 -0.6362 C.ar 1 ****1 -0.0477 14 C11 -2.2455 -4.9238 -0.4345 C.ar 1 ****1 0.0368 15 C12 -3.3499 -4.1046 -0.2066 C.ar 1 ****1 -0.0477 16 C13 -3.1992 -2.7115 -0.1646 C.ar 1 ****1 -0.0370 17 C14 -2.4474 -6.3945 -0.5204 C.2 1 ****1 0.2443 18 O2 -3.5283 -6.8539 -0.8700 O.2 1 ****1 -0.2702 19 N3 -1.3698 -7.1699 -0.1693 N.am 1 ****1 -0.3072 20 C15 -1.4242 -8.6099 -0.2409 C.3 1 ****1 0.0371 21 C16 -0.1445 -9.1969 0.2896 C.ar 1 ****1 -0.0303 22 C17 0.9402 -9.4370 -0.5633 C.ar 1 ****1 -0.0568 23 C18 2.1542 -9.9022 -0.0518 C.ar 1 ****1 -0.0585 24 C19 2.3064 -10.1268 1.3208 C.ar 1 ****1 -0.0504 25 C20 1.2217 -9.8920 2.1733 C.ar 1 ****1 -0.0585 26 C21 0.0083 -9.4268 1.6630 C.ar 1 ****1 -0.0568 27 C22 3.6127 -10.6013 1.8848 C.3 1 ****1 -0.0397 28 H -5.1524 1.1910 2.3186 H 1 ****1 0.0618 29 H -4.1617 3.3714 1.9416 H 1 ****1 0.0618 30 H -2.1096 3.5782 0.6280 H 1 ****1 0.0639 31 H -4.1205 -0.8207 1.4085 H 1 ****1 0.0639 32 H -0.2778 2.1223 -0.7727 H 1 ****1 0.1705 33 H 0.0760 -2.5273 -0.7353 H 1 ****1 0.0638 34 H -0.1733 -4.9304 -0.8271 H 1 ****1 0.0626 35 H -4.2821 -4.5252 -0.0681 H 1 ****1 0.0626 36 H -4.0320 -2.1201 -0.0168 H 1 ****1 0.0638 37 H -0.5423 -6.7339 0.1379 H 1 ****1 0.1493 38 H -1.5568 -8.9098 -1.2594 H 1 ****1 0.0512 39 H -2.2447 -8.9615 0.3490 H 1 ****1 0.0512 40 H 0.8419 -9.2692 -1.5768 H 1 ****1 0.0621 41 H 2.9443 -10.0815 -0.6909 H 1 ****1 0.0620 42 H 1.3194 -10.0638 3.1862 H 1 ****1 0.0620 43 H -0.7823 -9.2510 2.3026 H 1 ****1 0.0621 44 H 4.3197 -10.7257 1.0913 H 1 ****1 0.0278 45 H 3.4673 -11.5371 2.3828 H 1 ****1 0.0278 46 H 3.9831 -9.8797 2.5826 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 21 20 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 24 27 1 29 25 26 ar 30 26 21 ar 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 12 33 1 37 13 34 1 38 15 35 1 39 16 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 22 40 1 44 23 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 49 27 46 1 @MOLECULE DC-LH-0000191 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.4014 1.5132 -1.8672 C.ar 1 ****1 -0.0597 2 C2 -3.6840 2.6966 -1.6248 C.ar 1 ****1 -0.0597 3 C3 -2.3963 2.6509 -1.0889 C.ar 1 ****1 -0.0362 4 C4 -1.8878 1.4074 -0.7830 C.ar 1 ****1 0.0674 5 C5 -2.5999 0.2197 -0.9772 C.ar 1 ****1 0.0748 6 C6 -3.8478 0.2635 -1.5692 C.ar 1 ****1 -0.0357 7 N1 -0.6435 1.1003 -0.2715 N.ar 1 ****1 -0.3057 8 C7 -0.5201 -0.2920 -0.1270 C.ar 1 ****1 0.3321 9 N2 -1.7770 -0.8463 -0.5380 N.ar 1 ****1 -0.2610 10 C8 -2.1362 -2.2142 -0.4882 C.ar 1 ****1 0.0515 11 O1 0.4820 -0.8394 0.3071 O.2 1 ****1 -0.2462 12 C9 -1.1445 -3.2001 -0.4265 C.ar 1 ****1 -0.0370 13 C10 -1.4674 -4.5595 -0.3745 C.ar 1 ****1 -0.0477 14 C11 -2.7971 -4.9755 -0.4418 C.ar 1 ****1 0.0368 15 C12 -3.8047 -4.0115 -0.4531 C.ar 1 ****1 -0.0477 16 C13 -3.4698 -2.6495 -0.4441 C.ar 1 ****1 -0.0370 17 C14 -3.1497 -6.4236 -0.4674 C.2 1 ****1 0.2443 18 O2 -4.2330 -6.8086 -0.0554 O.2 1 ****1 -0.2702 19 N3 -2.1901 -7.2617 -1.0027 N.am 1 ****1 -0.3072 20 C15 -2.3906 -8.6871 -1.0672 C.3 1 ****1 0.0371 21 C16 -1.2274 -9.3832 -1.7285 C.ar 1 ****1 -0.0303 22 C17 -1.2164 -9.5617 -3.1185 C.ar 1 ****1 -0.0565 23 C18 -0.1786 -10.2609 -3.7388 C.ar 1 ****1 -0.0498 24 C19 0.8772 -10.7870 -2.9819 C.ar 1 ****1 0.0548 25 C20 0.8909 -10.5669 -1.5958 C.ar 1 ****1 -0.0498 26 C21 -0.1476 -9.8646 -0.9756 C.ar 1 ****1 -0.0565 27 C22 1.9768 -11.5908 -3.6311 C.3 1 ****1 0.4174 28 F1 1.8279 -11.7312 -4.9784 F 1 ****1 -0.1659 29 F2 3.2069 -11.0364 -3.4478 F 1 ****1 -0.1659 30 F3 2.0590 -12.8563 -3.1334 F 1 ****1 -0.1659 31 H -5.3498 1.5666 -2.2705 H 1 ****1 0.0618 32 H -4.1135 3.6086 -1.8454 H 1 ****1 0.0618 33 H -1.8488 3.5109 -0.9286 H 1 ****1 0.0639 34 H -4.3596 -0.6058 -1.7866 H 1 ****1 0.0639 35 H 0.0528 1.7575 -0.0424 H 1 ****1 0.1705 36 H -0.1521 -2.9171 -0.4193 H 1 ****1 0.0638 37 H -0.7157 -5.2610 -0.2857 H 1 ****1 0.0626 38 H -4.7955 -4.2998 -0.4682 H 1 ****1 0.0626 39 H -4.2252 -1.9476 -0.4038 H 1 ****1 0.0638 40 H -1.3520 -6.8769 -1.3473 H 1 ****1 0.1493 41 H -3.2795 -8.8875 -1.6282 H 1 ****1 0.0512 42 H -2.4775 -9.0580 -0.0673 H 1 ****1 0.0512 43 H -1.9829 -9.1725 -3.6895 H 1 ****1 0.0621 44 H -0.1893 -10.3913 -4.7625 H 1 ****1 0.0623 45 H 1.6746 -10.9266 -1.0289 H 1 ****1 0.0623 46 H -0.1187 -9.6999 0.0428 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 2 11 9 5 ar 12 9 10 1 13 10 12 ar 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 17 1 18 15 16 ar 19 16 10 ar 20 17 18 2 21 17 19 am 22 19 20 1 23 21 20 1 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 24 27 1 29 25 26 ar 30 26 21 ar 31 27 28 1 32 27 29 1 33 27 30 1 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 7 35 1 39 12 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 22 43 1 47 23 44 1 48 25 45 1 49 26 46 1 @MOLECULE DC-LH-0000192 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.4662 1.3816 0.8729 C.ar 1 ****1 0.0569 2 C2 -3.7308 2.5775 0.7210 C.ar 1 ****1 -0.0480 3 C3 -2.4304 2.5647 0.2113 C.ar 1 ****1 -0.0357 4 C4 -1.9130 1.3398 -0.1581 C.ar 1 ****1 0.0674 5 C5 -2.6147 0.1400 -0.0447 C.ar 1 ****1 0.0753 6 C6 -3.8834 0.1491 0.5113 C.ar 1 ****1 -0.0240 7 N1 -0.6492 1.0756 -0.6708 N.ar 1 ****1 -0.3057 8 C7 -0.5223 -0.3028 -0.9044 C.ar 1 ****1 0.3321 9 N2 -1.7653 -0.8974 -0.5211 N.ar 1 ****1 -0.2610 10 C8 -2.0892 -2.2758 -0.6035 C.ar 1 ****1 0.0515 11 O1 0.4894 -0.8137 -1.3762 O.2 1 ****1 -0.2462 12 C9 -1.0692 -3.2398 -0.6570 C.ar 1 ****1 -0.0370 13 C10 -1.3578 -4.6125 -0.6867 C.ar 1 ****1 -0.0477 14 C11 -2.6818 -5.0550 -0.6776 C.ar 1 ****1 0.0368 15 C12 -3.7085 -4.1129 -0.6660 C.ar 1 ****1 -0.0477 16 C13 -3.4074 -2.7455 -0.6531 C.ar 1 ****1 -0.0370 17 C14 -3.0196 -6.5062 -0.6365 C.2 1 ****1 0.2443 18 O2 -4.0706 -6.8730 -0.1092 O.2 1 ****1 -0.2702 19 N3 -2.1178 -7.3575 -1.2206 N.am 1 ****1 -0.3072 20 C15 -2.3433 -8.7852 -1.2338 C.3 1 ****1 0.0371 21 C16 -1.2392 -9.5151 -1.9589 C.ar 1 ****1 -0.0303 22 C17 -1.3337 -9.7236 -3.3418 C.ar 1 ****1 -0.0565 23 C18 -0.3166 -10.3824 -4.0385 C.ar 1 ****1 -0.0498 24 C19 0.8263 -10.8399 -3.3691 C.ar 1 ****1 0.0548 25 C20 0.9232 -10.6310 -1.9844 C.ar 1 ****1 -0.0498 26 C21 -0.0982 -9.9745 -1.2861 C.ar 1 ****1 -0.0565 27 C22 1.9383 -11.5423 -4.1113 C.3 1 ****1 0.4174 28 F1 1.7041 -11.6768 -5.4473 F 1 ****1 -0.1659 29 F2 3.1282 -10.8867 -4.0083 F 1 ****1 -0.1659 30 F3 2.1653 -12.8019 -3.6455 F 1 ****1 -0.1659 31 C23 -5.8779 1.3938 1.4151 C.3 1 ****1 0.4175 32 F4 -6.3247 2.6372 1.7406 F 1 ****1 -0.1659 33 F5 -6.7765 0.8942 0.5217 F 1 ****1 -0.1659 34 F6 -6.0091 0.6384 2.5392 F 1 ****1 -0.1659 35 H -4.1612 3.4757 0.9911 H 1 ****1 0.0624 36 H -1.8808 3.4328 0.1153 H 1 ****1 0.0639 37 H -4.3956 -0.7346 0.6591 H 1 ****1 0.0644 38 H 0.0478 1.7491 -0.8431 H 1 ****1 0.1705 39 H -0.0845 -2.9313 -0.6749 H 1 ****1 0.0638 40 H -0.5874 -5.2986 -0.7155 H 1 ****1 0.0626 41 H -4.6926 -4.4236 -0.6669 H 1 ****1 0.0626 42 H -4.1809 -2.0628 -0.6810 H 1 ****1 0.0638 43 H -1.3046 -6.9910 -1.6373 H 1 ****1 0.1493 44 H -3.2727 -8.9855 -1.7246 H 1 ****1 0.0512 45 H -2.3638 -9.1303 -0.2211 H 1 ****1 0.0512 46 H -2.1648 -9.3864 -3.8521 H 1 ****1 0.0621 47 H -0.4082 -10.5332 -5.0553 H 1 ****1 0.0623 48 H 1.7564 -10.9650 -1.4752 H 1 ****1 0.0623 49 H -0.0101 -9.8277 -0.2684 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 31 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 2 22 17 19 am 23 19 20 1 24 21 20 1 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 24 27 1 30 25 26 ar 31 26 21 ar 32 27 28 1 33 27 29 1 34 27 30 1 35 31 32 1 36 31 33 1 37 31 34 1 38 2 35 1 39 3 36 1 40 6 37 1 41 7 38 1 42 12 39 1 43 13 40 1 44 15 41 1 45 16 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 23 47 1 51 25 48 1 52 26 49 1 @MOLECULE DC-LH-0000193 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.6084 0.9336 0.4649 C.ar 1 ****1 0.0569 2 C2 -5.1105 2.2564 0.4825 C.ar 1 ****1 -0.0480 3 C3 -3.7367 2.5061 0.4238 C.ar 1 ****1 -0.0357 4 C4 -2.9012 1.4138 0.3155 C.ar 1 ****1 0.0674 5 C5 -3.3592 0.0957 0.2634 C.ar 1 ****1 0.0753 6 C6 -4.7131 -0.1527 0.3861 C.ar 1 ****1 -0.0240 7 N1 -1.5172 1.4063 0.2715 N.ar 1 ****1 -0.3057 8 C7 -1.0611 0.0815 0.1824 C.ar 1 ****1 0.3321 9 N2 -2.2257 -0.7485 0.1514 N.ar 1 ****1 -0.2610 10 C8 -2.2376 -2.1605 0.0249 C.ar 1 ****1 0.0515 11 O1 0.1213 -0.2165 0.1209 O.2 1 ****1 -0.2462 12 C9 -1.0955 -2.9103 0.3437 C.ar 1 ****1 -0.0369 13 C10 -1.0831 -4.3065 0.2392 C.ar 1 ****1 -0.0458 14 C11 -2.2234 -4.9925 -0.1851 C.ar 1 ****1 0.0591 15 C12 -3.3620 -4.2663 -0.5264 C.ar 1 ****1 -0.0458 16 C13 -3.3511 -2.8693 -0.4498 C.ar 1 ****1 -0.0369 17 C14 -2.2584 -6.4676 -0.3187 C.2 1 ****1 0.3392 18 O2 -3.2448 -7.0932 -0.6859 O.2 1 ****1 -0.2450 19 O3 -1.0530 -6.9868 0.0096 O.3 1 ****1 -0.4614 20 C15 -0.9465 -8.4110 -0.0804 C.3 1 ****1 0.0900 21 C16 -0.6748 -8.8248 -1.5138 C.3 1 ****1 -0.0306 22 C17 -7.0895 0.6384 0.5261 C.3 1 ****1 0.4175 23 F1 -7.8689 1.7481 0.6259 F 1 ****1 -0.1659 24 F2 -7.5226 -0.0289 -0.5797 F 1 ****1 -0.1659 25 F3 -7.4141 -0.1505 1.5869 F 1 ****1 -0.1659 26 H -5.7701 3.0481 0.5394 H 1 ****1 0.0624 27 H -3.3629 3.4673 0.4599 H 1 ****1 0.0639 28 H -5.0648 -1.1224 0.4195 H 1 ****1 0.0644 29 H -0.9427 2.2054 0.2984 H 1 ****1 0.1705 30 H -0.2445 -2.4213 0.6626 H 1 ****1 0.0638 31 H -0.2270 -4.8315 0.4769 H 1 ****1 0.0626 32 H -4.2142 -4.7591 -0.8360 H 1 ****1 0.0626 33 H -4.1871 -2.3447 -0.7515 H 1 ****1 0.0638 34 H -1.8625 -8.8556 0.2485 H 1 ****1 0.0695 35 H -0.1382 -8.7411 0.5381 H 1 ****1 0.0695 36 H -1.4798 -8.4976 -2.1382 H 1 ****1 0.0262 37 H -0.5919 -9.8902 -1.5679 H 1 ****1 0.0262 38 H 0.2389 -8.3786 -1.8468 H 1 ****1 0.0262 @BOND 1 1 2 ar 2 1 22 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 2 22 17 19 1 23 19 20 1 24 20 21 1 25 22 23 1 26 22 24 1 27 22 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 7 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 21 38 1 @MOLECULE DC-LH-0000194 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3881 -0.3728 -0.0699 C.ar 1 ****1 0.0569 2 C2 2.1412 1.0209 -0.0995 C.ar 1 ****1 -0.0480 3 C3 0.8399 1.5214 -0.0480 C.ar 1 ****1 -0.0357 4 C4 -0.1836 0.5998 0.0067 C.ar 1 ****1 0.0674 5 C5 0.0170 -0.7842 0.0084 C.ar 1 ****1 0.0753 6 C6 1.3079 -1.2810 0.0084 C.ar 1 ****1 -0.0240 7 N1 -1.5407 0.8559 0.1040 N.ar 1 ****1 -0.3057 8 C7 -2.2382 -0.3586 0.1721 C.ar 1 ****1 0.3321 9 N2 -1.2593 -1.3969 0.0905 N.ar 1 ****1 -0.2610 10 C8 -1.5302 -2.7871 0.1168 C.ar 1 ****1 0.0517 11 O1 -3.4550 -0.4304 0.2572 O.2 1 ****1 -0.2462 12 C9 -2.7006 -3.2620 0.7363 C.ar 1 ****1 -0.0350 13 C10 -2.9925 -4.6293 0.7972 C.ar 1 ****1 -0.0245 14 C11 -2.1183 -5.5401 0.2278 C.ar 1 ****1 0.1235 15 C12 -0.9723 -5.1055 -0.4201 C.ar 1 ****1 -0.0245 16 C13 -0.6892 -3.7353 -0.4866 C.ar 1 ****1 -0.0350 17 F1 -2.3891 -6.8498 0.2901 F 1 ****1 -0.2055 18 C14 3.8018 -0.9076 -0.1220 C.3 1 ****1 0.4175 19 F2 4.7518 0.0655 -0.1831 F 1 ****1 -0.1659 20 F3 4.1103 -1.6674 0.9639 F 1 ****1 -0.1659 21 F4 4.0098 -1.7027 -1.2077 F 1 ****1 -0.1659 22 H 2.9359 1.6766 -0.1600 H 1 ****1 0.0624 23 H 0.6521 2.5361 -0.0508 H 1 ****1 0.0639 24 H 1.4794 -2.2971 0.0645 H 1 ****1 0.0644 25 H -1.9515 1.7503 0.1224 H 1 ****1 0.1705 26 H -3.3588 -2.5867 1.1554 H 1 ****1 0.0639 27 H -3.8533 -4.9565 1.2631 H 1 ****1 0.0647 28 H -0.3305 -5.7887 -0.8518 H 1 ****1 0.0647 29 H 0.1542 -3.4167 -0.9889 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 1 18 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 1 22 18 20 1 23 18 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 16 29 1 @MOLECULE DC-LH-0000195 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2397 -0.5234 -0.0408 C.ar 1 ****1 0.0569 2 C2 2.1167 0.8870 -0.0458 C.ar 1 ****1 -0.0480 3 C3 0.8629 1.5006 -0.0290 C.ar 1 ****1 -0.0357 4 C4 -0.2392 0.6733 -0.0262 C.ar 1 ****1 0.0674 5 C5 -0.1584 -0.7221 -0.0467 C.ar 1 ****1 0.0753 6 C6 1.0824 -1.3330 -0.0232 C.ar 1 ****1 -0.0240 7 N1 -1.5720 1.0433 0.0462 N.ar 1 ****1 -0.3057 8 C7 -2.3716 -0.1089 0.0883 C.ar 1 ****1 0.3321 9 N2 -1.4829 -1.2225 0.0039 N.ar 1 ****1 -0.2610 10 C8 -1.8605 -2.5841 0.0386 C.ar 1 ****1 0.0515 11 O1 -3.5900 -0.0828 0.1616 O.2 1 ****1 -0.2462 12 C9 -3.0428 -2.9718 0.6913 C.ar 1 ****1 -0.0371 13 C10 -3.4297 -4.3171 0.7685 C.ar 1 ****1 -0.0509 14 C11 -2.6423 -5.3045 0.1736 C.ar 1 ****1 -0.0026 15 C12 -1.4829 -4.9306 -0.5102 C.ar 1 ****1 -0.0509 16 C13 -1.1068 -3.5855 -0.5858 C.ar 1 ****1 -0.0371 17 C14 -3.0574 -6.7238 0.2566 C.2 1 ****1 0.0717 18 O2 -2.2051 -7.5397 -0.3884 O.co2 1 ****1 -0.5446 19 O3 -4.0462 -7.1551 0.8257 O.co2 1 ****1 -0.5446 20 C15 3.6005 -1.1828 -0.0436 C.3 1 ****1 0.4175 21 F1 4.6356 -0.2990 -0.0447 F 1 ****1 -0.1659 22 F2 3.7906 -1.9837 1.0402 F 1 ****1 -0.1659 23 F3 3.7844 -1.9775 -1.1338 F 1 ****1 -0.1659 24 H 2.9675 1.4709 -0.0621 H 1 ****1 0.0624 25 H 0.7657 2.5279 -0.0190 H 1 ****1 0.0639 26 H 1.1612 -2.3615 0.0065 H 1 ****1 0.0644 27 H -1.9059 1.9692 0.0652 H 1 ****1 0.1705 28 H -3.6401 -2.2497 1.1236 H 1 ****1 0.0638 29 H -4.2962 -4.5773 1.2650 H 1 ****1 0.0625 30 H -0.8998 -5.6519 -0.9626 H 1 ****1 0.0625 31 H -0.2577 -3.3261 -1.1119 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 ar 22 17 19 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 12 28 1 31 13 29 1 32 15 30 1 33 16 31 1 @MOLECULE DC-LH-0000196 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6313 0.3374 -0.1538 C.ar 1 ****1 0.0569 2 C2 2.1538 1.6683 -0.1134 C.ar 1 ****1 -0.0480 3 C3 0.7843 1.9394 -0.0622 C.ar 1 ****1 -0.0357 4 C4 -0.0717 0.8581 -0.0707 C.ar 1 ****1 0.0674 5 C5 0.3631 -0.4688 -0.1311 C.ar 1 ****1 0.0753 6 C6 1.7188 -0.7386 -0.1399 C.ar 1 ****1 -0.0240 7 N1 -1.4541 0.8712 0.0171 N.ar 1 ****1 -0.3057 8 C7 -1.9342 -0.4496 0.0240 C.ar 1 ****1 0.3321 9 N2 -0.7865 -1.2970 -0.0918 N.ar 1 ****1 -0.2610 10 C8 -0.8057 -2.7126 -0.1413 C.ar 1 ****1 0.0515 11 O1 -3.1155 -0.7354 0.0910 O.2 1 ****1 -0.2462 12 C9 -1.8847 -3.4217 0.4082 C.ar 1 ****1 -0.0370 13 C10 -1.9386 -4.8216 0.3720 C.ar 1 ****1 -0.0477 14 C11 -0.9127 -5.5509 -0.2312 C.ar 1 ****1 0.0368 15 C12 0.1713 -4.8659 -0.7807 C.ar 1 ****1 -0.0477 16 C13 0.2066 -3.4642 -0.7552 C.ar 1 ****1 -0.0370 17 C14 -0.9504 -7.0379 -0.3171 C.2 1 ****1 0.2438 18 N3 -2.2063 -7.6056 -0.3765 N.am 1 ****1 -0.3144 19 O2 0.0907 -7.6820 -0.3609 O.2 1 ****1 -0.2702 20 C15 -2.3858 -9.0288 -0.5004 C.3 1 ****1 0.0004 21 C16 4.1116 0.0328 -0.1956 C.3 1 ****1 0.4175 22 F1 4.8987 1.1421 -0.2243 F 1 ****1 -0.1659 23 F2 4.5187 -0.6921 0.8818 F 1 ****1 -0.1659 24 F3 4.4546 -0.7003 -1.2909 F 1 ****1 -0.1659 25 H 2.8270 2.4505 -0.1220 H 1 ****1 0.0624 26 H 0.4284 2.9071 -0.0198 H 1 ****1 0.0639 27 H 2.0586 -1.7130 -0.1363 H 1 ****1 0.0644 28 H -2.0133 1.6799 0.0669 H 1 ****1 0.1705 29 H -2.6575 -2.8995 0.8499 H 1 ****1 0.0638 30 H -2.7407 -5.3156 0.7933 H 1 ****1 0.0626 31 H 0.9497 -5.3924 -1.2072 H 1 ****1 0.0626 32 H 0.9980 -2.9731 -1.1998 H 1 ****1 0.0638 33 H -2.9991 -7.0235 -0.3332 H 1 ****1 0.1487 34 H -1.4293 -9.5073 -0.5335 H 1 ****1 0.0426 35 H -2.9233 -9.2435 -1.4003 H 1 ****1 0.0426 36 H -2.9380 -9.3932 0.3405 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 am 22 17 19 2 23 18 20 1 24 21 22 1 25 21 23 1 26 21 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 7 28 1 31 12 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 18 33 1 36 20 34 1 37 20 35 1 38 20 36 1 @MOLECULE DC-LH-0000197 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.1979 0.9179 -2.5241 C.ar 1 ****1 0.0569 2 C2 -4.6380 2.1930 -2.7622 C.ar 1 ****1 -0.0480 3 C3 -3.3715 2.5277 -2.2694 C.ar 1 ****1 -0.0357 4 C4 -2.6932 1.5576 -1.5621 C.ar 1 ****1 0.0674 5 C5 -3.2101 0.2814 -1.3307 C.ar 1 ****1 0.0753 6 C6 -4.4752 -0.0343 -1.7844 C.ar 1 ****1 -0.0240 7 N1 -1.4547 1.6536 -0.9472 N.ar 1 ****1 -0.3057 8 C7 -1.1576 0.4376 -0.3034 C.ar 1 ****1 0.3321 9 N2 -2.2648 -0.4320 -0.5586 N.ar 1 ****1 -0.2610 10 C8 -2.4013 -1.7633 -0.0974 C.ar 1 ****1 0.0515 11 O1 -0.1271 0.2324 0.3080 O.2 1 ****1 -0.2462 12 C9 -1.7134 -2.1889 1.0473 C.ar 1 ****1 -0.0370 13 C10 -1.8346 -3.5029 1.5343 C.ar 1 ****1 -0.0477 14 C11 -2.5898 -4.4507 0.8404 C.ar 1 ****1 0.0370 15 C12 -3.2983 -4.0288 -0.2869 C.ar 1 ****1 -0.0477 16 C13 -3.1973 -2.7122 -0.7488 C.ar 1 ****1 -0.0370 17 C14 -2.7649 -5.8742 1.2634 C.2 1 ****1 0.2466 18 N3 -1.7630 -6.5651 1.9564 N.am 1 ****1 -0.2975 19 O2 -3.8401 -6.4076 0.9812 O.2 1 ****1 -0.2700 20 C15 -2.0776 -7.9303 2.3958 C.3 1 ****1 0.0150 21 C16 -0.3320 -6.3084 1.7938 C.3 1 ****1 0.0150 22 C17 0.3915 -6.5647 3.1107 C.3 1 ****1 -0.0371 23 C18 0.1938 -8.0204 3.5254 C.3 1 ****1 -0.0502 24 C19 -1.2962 -8.3325 3.6496 C.3 1 ****1 -0.0371 25 C20 -6.5679 0.5285 -3.0271 C.3 1 ****1 0.4175 26 F1 -7.2021 1.5150 -3.7136 F 1 ****1 -0.1659 27 F2 -6.5197 -0.5458 -3.8634 F 1 ****1 -0.1659 28 F3 -7.4041 0.1716 -2.0135 F 1 ****1 -0.1659 29 H -5.1710 2.8882 -3.3078 H 1 ****1 0.0624 30 H -2.9623 3.4616 -2.4288 H 1 ****1 0.0639 31 H -4.8859 -0.9593 -1.5826 H 1 ****1 0.0644 32 H -0.8735 2.4482 -0.9588 H 1 ****1 0.1705 33 H -1.1031 -1.5219 1.5450 H 1 ****1 0.0638 34 H -1.3613 -3.7689 2.4120 H 1 ****1 0.0626 35 H -3.9050 -4.6978 -0.7862 H 1 ****1 0.0626 36 H -3.7233 -2.4334 -1.5918 H 1 ****1 0.0638 37 H -1.8348 -8.6103 1.6063 H 1 ****1 0.0464 38 H -3.1200 -7.9648 2.6351 H 1 ****1 0.0464 39 H -0.1849 -5.2901 1.5000 H 1 ****1 0.0464 40 H 0.0608 -6.9608 1.0421 H 1 ****1 0.0464 41 H -0.0065 -5.9212 3.8673 H 1 ****1 0.0280 42 H 1.4360 -6.3678 2.9879 H 1 ****1 0.0280 43 H 0.6704 -8.1876 4.4687 H 1 ****1 0.0266 44 H 0.6247 -8.6582 2.7821 H 1 ****1 0.0266 45 H -1.6915 -7.7983 4.4883 H 1 ****1 0.0280 46 H -1.4010 -9.3898 3.7770 H 1 ****1 0.0280 @BOND 1 1 2 ar 2 1 25 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 am 22 17 19 2 23 18 20 1 24 18 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 20 1 29 25 26 1 30 25 27 1 31 25 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 12 33 1 37 13 34 1 38 15 35 1 39 16 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 @MOLECULE DC-LH-0000198 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.0039 1.5657 -0.6810 C.ar 1 ****1 0.0569 2 C2 -4.2588 2.7640 -0.7743 C.ar 1 ****1 -0.0480 3 C3 -2.8819 2.7728 -0.5430 C.ar 1 ****1 -0.0357 4 C4 -2.2848 1.5631 -0.2590 C.ar 1 ****1 0.0674 5 C5 -2.9806 0.3527 -0.1982 C.ar 1 ****1 0.0753 6 C6 -4.3538 0.3559 -0.3574 C.ar 1 ****1 -0.0240 7 N1 -0.9523 1.3273 0.0325 N.ar 1 ****1 -0.3057 8 C7 -0.7612 -0.0433 0.2733 C.ar 1 ****1 0.3321 9 N2 -2.0400 -0.6666 0.0978 N.ar 1 ****1 -0.2610 10 C8 -2.3003 -2.0582 0.1861 C.ar 1 ****1 0.0515 11 O1 0.3209 -0.5286 0.5425 O.2 1 ****1 -0.2462 12 C9 -1.4141 -2.8951 0.8808 C.ar 1 ****1 -0.0370 13 C10 -1.6531 -4.2670 1.0138 C.ar 1 ****1 -0.0477 14 C11 -2.7587 -4.8529 0.3999 C.ar 1 ****1 0.0370 15 C12 -3.6521 -4.0456 -0.3005 C.ar 1 ****1 -0.0477 16 C13 -3.4074 -2.6704 -0.4224 C.ar 1 ****1 -0.0370 17 C14 -3.0266 -6.3093 0.5120 C.2 1 ****1 0.2467 18 N3 -1.9508 -7.2039 0.4974 N.am 1 ****1 -0.2932 19 O2 -4.1951 -6.6704 0.6405 O.2 1 ****1 -0.2700 20 C15 -2.2812 -8.6211 0.6665 C.3 1 ****1 0.0385 21 C16 -0.7491 -6.9792 -0.3215 C.3 1 ****1 0.0385 22 C17 0.4141 -7.8538 0.1489 C.3 1 ****1 0.0635 23 O3 0.0394 -9.2372 0.1526 O.3 1 ****1 -0.3767 24 C18 -1.0555 -9.4533 1.0557 C.3 1 ****1 0.0635 25 C19 -6.4954 1.5479 -0.9271 C.3 1 ****1 0.4175 26 F1 -7.0139 2.7679 -1.2333 F 1 ****1 -0.1659 27 F2 -6.8335 0.7263 -1.9595 F 1 ****1 -0.1659 28 F3 -7.1933 1.0995 0.1515 F 1 ****1 -0.1659 29 H -4.7396 3.6445 -1.0166 H 1 ****1 0.0624 30 H -2.3348 3.6470 -0.5830 H 1 ****1 0.0639 31 H -4.8960 -0.5145 -0.2412 H 1 ****1 0.0644 32 H -0.2475 2.0140 0.0659 H 1 ****1 0.1705 33 H -0.5651 -2.4887 1.3039 H 1 ****1 0.0638 34 H -1.0070 -4.8487 1.5699 H 1 ****1 0.0626 35 H -4.4943 -4.4597 -0.7298 H 1 ****1 0.0626 36 H -4.0595 -2.0920 -0.9749 H 1 ****1 0.0638 37 H -2.6752 -8.9964 -0.2548 H 1 ****1 0.0487 38 H -2.9994 -8.7013 1.4556 H 1 ****1 0.0487 39 H -0.4640 -5.9505 -0.2476 H 1 ****1 0.0487 40 H -0.9773 -7.2363 -1.3348 H 1 ****1 0.0487 41 H 0.6934 -7.5630 1.1400 H 1 ****1 0.0575 42 H 1.2365 -7.7222 -0.5227 H 1 ****1 0.0575 43 H -0.7496 -9.1794 2.0438 H 1 ****1 0.0575 44 H -1.3259 -10.4876 1.0118 H 1 ****1 0.0575 @BOND 1 1 2 ar 2 1 25 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 am 22 17 19 2 23 18 20 1 24 18 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 20 1 29 25 26 1 30 25 27 1 31 25 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 12 33 1 37 13 34 1 38 15 35 1 39 16 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 24 43 1 47 24 44 1 @MOLECULE DC-LH-0000199 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.9593 1.5579 -1.5859 C.ar 1 ****1 0.0569 2 C2 -3.1394 2.6904 -1.3901 C.ar 1 ****1 -0.0480 3 C3 -1.9619 2.6017 -0.6431 C.ar 1 ****1 -0.0357 4 C4 -1.6136 1.3581 -0.1574 C.ar 1 ****1 0.0674 5 C5 -2.3737 0.2070 -0.3721 C.ar 1 ****1 0.0753 6 C6 -3.5864 0.3194 -1.0267 C.ar 1 ****1 -0.0240 7 N1 -0.4993 1.0231 0.5923 N.ar 1 ****1 -0.3057 8 C7 -0.4966 -0.3620 0.8389 C.ar 1 ****1 0.3321 9 N2 -1.6744 -0.8866 0.2062 N.ar 1 ****1 -0.2610 10 C8 -2.0137 -2.2633 0.0940 C.ar 1 ****1 0.0515 11 O1 0.3919 -0.9274 1.4433 O.2 1 ****1 -0.2462 12 C9 -1.4047 -3.2252 0.9149 C.ar 1 ****1 -0.0370 13 C10 -1.7405 -4.5884 0.8335 C.ar 1 ****1 -0.0477 14 C11 -2.6505 -5.0409 -0.1219 C.ar 1 ****1 0.0370 15 C12 -3.2654 -4.1019 -0.9452 C.ar 1 ****1 -0.0477 16 C13 -2.9302 -2.7464 -0.8500 C.ar 1 ****1 -0.0370 17 C14 -3.0427 -6.4695 -0.2867 C.2 1 ****1 0.2467 18 N3 -2.1199 -7.5035 -0.0598 N.am 1 ****1 -0.2960 19 O2 -4.2055 -6.6923 -0.6275 O.2 1 ****1 -0.2700 20 C15 -2.6298 -8.8707 -0.2614 C.3 1 ****1 0.0240 21 C16 -0.6772 -7.3370 -0.2957 C.3 1 ****1 0.0240 22 C17 0.1723 -8.2006 0.6316 C.3 1 ****1 0.0096 23 S1 -0.1000 -9.9616 0.2814 S.3 1 ****1 -0.1577 24 C18 -1.9027 -9.9611 0.5321 C.3 1 ****1 0.0096 25 C19 -5.2293 1.6268 -2.4031 C.3 1 ****1 0.4175 26 F1 -5.4897 2.8622 -2.9083 F 1 ****1 -0.1659 27 F2 -5.1941 0.7832 -3.4728 F 1 ****1 -0.1659 28 F3 -6.3280 1.2698 -1.6842 F 1 ****1 -0.1659 29 H -3.4132 3.5953 -1.8040 H 1 ****1 0.0624 30 H -1.3768 3.4323 -0.4621 H 1 ****1 0.0639 31 H -4.2132 -0.4967 -1.1049 H 1 ****1 0.0644 32 H 0.1862 1.6568 0.9050 H 1 ****1 0.1705 33 H -0.6912 -2.9239 1.5969 H 1 ****1 0.0638 34 H -1.3093 -5.2607 1.4871 H 1 ****1 0.0626 35 H -3.9737 -4.4075 -1.6308 H 1 ****1 0.0626 36 H -3.3744 -2.0779 -1.4988 H 1 ****1 0.0638 37 H -2.5447 -9.1058 -1.3018 H 1 ****1 0.0473 38 H -3.6388 -8.8670 0.0945 H 1 ****1 0.0473 39 H -0.4205 -6.3102 -0.1385 H 1 ****1 0.0473 40 H -0.4754 -7.6447 -1.3005 H 1 ****1 0.0473 41 H -0.0964 -7.9974 1.6472 H 1 ****1 0.0392 42 H 1.2049 -7.9703 0.4715 H 1 ****1 0.0392 43 H -2.0998 -9.8110 1.5730 H 1 ****1 0.0392 44 H -2.2695 -10.9031 0.1813 H 1 ****1 0.0392 @BOND 1 1 2 ar 2 1 25 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 am 22 17 19 2 23 18 20 1 24 18 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 20 1 29 25 26 1 30 25 27 1 31 25 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 7 32 1 36 12 33 1 37 13 34 1 38 15 35 1 39 16 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 24 43 1 47 24 44 1 @MOLECULE DC-LH-0000200 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.2887 -0.1157 4.0686 C.ar 1 ****1 0.0569 2 C2 -4.0865 1.2811 4.1561 C.ar 1 ****1 -0.0480 3 C3 -3.4043 1.9703 3.1519 C.ar 1 ****1 -0.0357 4 C4 -2.9724 1.2357 2.0673 C.ar 1 ****1 0.0674 5 C5 -3.1766 -0.1402 1.9311 C.ar 1 ****1 0.0753 6 C6 -3.7958 -0.8316 2.9558 C.ar 1 ****1 -0.0240 7 N1 -2.2607 1.6923 0.9713 N.ar 1 ****1 -0.3057 8 C7 -2.0004 0.6197 0.1075 C.ar 1 ****1 0.3321 9 N2 -2.5956 -0.5385 0.6986 N.ar 1 ****1 -0.2610 10 C8 -2.5794 -1.8490 0.1541 C.ar 1 ****1 0.0515 11 O1 -1.3897 0.7434 -0.9457 O.2 1 ****1 -0.2462 12 C9 -1.6172 -2.2029 -0.8071 C.ar 1 ****1 -0.0370 13 C10 -1.5411 -3.4991 -1.3368 C.ar 1 ****1 -0.0477 14 C11 -2.4298 -4.4821 -0.9053 C.ar 1 ****1 0.0368 15 C12 -3.4287 -4.1394 0.0056 C.ar 1 ****1 -0.0477 16 C13 -3.5111 -2.8341 0.5083 C.ar 1 ****1 -0.0370 17 C14 -2.3703 -5.8838 -1.3964 C.2 1 ****1 0.2443 18 N3 -1.1165 -6.3676 -1.7077 N.am 1 ****1 -0.3090 19 O2 -3.3952 -6.5530 -1.4577 O.2 1 ****1 -0.2702 20 C15 -0.9129 -7.7358 -2.1596 C.3 1 ****1 0.0178 21 C16 0.4355 -8.2574 -1.6727 C.3 1 ****1 -0.0469 22 C17 -1.0148 -7.8177 -3.6795 C.3 1 ****1 -0.0469 23 C18 -5.0387 -0.8701 5.1430 C.3 1 ****1 0.4175 24 F1 -5.4422 -0.0894 6.1815 F 1 ****1 -0.1659 25 F2 -6.1649 -1.4631 4.6585 F 1 ****1 -0.1659 26 F3 -4.2949 -1.8709 5.6884 F 1 ****1 -0.1659 27 H -4.4480 1.7977 4.9731 H 1 ****1 0.0624 28 H -3.2306 2.9854 3.2182 H 1 ****1 0.0639 29 H -3.8966 -1.8575 2.9080 H 1 ****1 0.0644 30 H -1.9812 2.6244 0.8220 H 1 ****1 0.1705 31 H -0.9474 -1.4884 -1.1325 H 1 ****1 0.0638 32 H -0.8267 -3.7252 -2.0465 H 1 ****1 0.0626 33 H -4.1108 -4.8510 0.3111 H 1 ****1 0.0626 34 H -4.2774 -2.5920 1.1558 H 1 ****1 0.0638 35 H -0.3381 -5.7709 -1.6217 H 1 ****1 0.1493 36 H -1.6812 -8.3536 -1.7438 H 1 ****1 0.0493 37 H 1.2195 -7.6523 -2.0778 H 1 ****1 0.0247 38 H 0.5637 -9.2697 -1.9946 H 1 ****1 0.0247 39 H 0.4691 -8.2161 -0.6040 H 1 ****1 0.0247 40 H -0.2554 -7.2070 -4.1213 H 1 ****1 0.0247 41 H -1.9778 -7.4710 -3.9916 H 1 ****1 0.0247 42 H -0.8828 -8.8326 -3.9916 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 am 22 17 19 2 23 18 20 1 24 20 22 1 25 21 20 1 26 23 24 1 27 23 25 1 28 23 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 7 30 1 33 12 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 22 42 1 @MOLECULE DC-LH-0000201 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.4212 1.2486 0.8282 C.ar 1 ****1 0.0569 2 C2 -4.9949 2.5765 0.5929 C.ar 1 ****1 -0.0480 3 C3 -3.6755 2.8536 0.2224 C.ar 1 ****1 -0.0357 4 C4 -2.8299 1.7776 0.0548 C.ar 1 ****1 0.0674 5 C5 -3.2328 0.4524 0.2282 C.ar 1 ****1 0.0753 6 C6 -4.5121 0.1833 0.6752 C.ar 1 ****1 -0.0240 7 N1 -1.4854 1.7927 -0.2793 N.ar 1 ****1 -0.3057 8 C7 -1.0056 0.4723 -0.3479 C.ar 1 ****1 0.3321 9 N2 -2.1224 -0.3767 -0.0631 N.ar 1 ****1 -0.2610 10 C8 -2.1291 -1.7927 -0.1221 C.ar 1 ****1 0.0515 11 O1 0.1430 0.1896 -0.6358 O.2 1 ****1 -0.2462 12 C9 -0.9304 -2.5111 -0.0092 C.ar 1 ****1 -0.0370 13 C10 -0.9105 -3.9108 -0.0537 C.ar 1 ****1 -0.0477 14 C11 -2.0982 -4.6279 -0.2183 C.ar 1 ****1 0.0368 15 C12 -3.2983 -3.9355 -0.3487 C.ar 1 ****1 -0.0477 16 C13 -3.3017 -2.5357 -0.3336 C.ar 1 ****1 -0.0370 17 C14 -2.1152 -6.1148 -0.2608 C.2 1 ****1 0.2441 18 N3 -0.9734 -6.6978 -0.7626 N.am 1 ****1 -0.3116 19 O2 -3.1021 -6.7356 0.1118 O.2 1 ****1 -0.2702 20 C15 -0.8412 -8.1295 -0.9117 C.3 1 ****1 0.0091 21 C16 0.6224 -8.5208 -0.8472 C.3 1 ****1 -0.0495 22 C17 -6.8425 0.9310 1.2318 C.3 1 ****1 0.4175 23 F1 -7.6302 2.0302 1.3771 F 1 ****1 -0.1659 24 F2 -7.4671 0.1385 0.3166 F 1 ****1 -0.1659 25 F3 -6.9073 0.2586 2.4132 F 1 ****1 -0.1659 26 H -5.6676 3.3523 0.6961 H 1 ****1 0.0624 27 H -3.3486 3.8221 0.0804 H 1 ****1 0.0639 28 H -4.7976 -0.7841 0.8937 H 1 ****1 0.0644 29 H -0.9491 2.6019 -0.4432 H 1 ****1 0.1705 30 H -0.0433 -1.9972 0.1093 H 1 ****1 0.0638 31 H -0.0144 -4.4148 0.0355 H 1 ****1 0.0626 32 H -4.1845 -4.4533 -0.4563 H 1 ****1 0.0626 33 H -4.1919 -2.0352 -0.4822 H 1 ****1 0.0638 34 H -0.2218 -6.1203 -1.0287 H 1 ****1 0.1490 35 H -1.2470 -8.4270 -1.8560 H 1 ****1 0.0459 36 H -1.3719 -8.6171 -0.1208 H 1 ****1 0.0459 37 H 1.1566 -8.0349 -1.6369 H 1 ****1 0.0245 38 H 0.7131 -9.5814 -0.9552 H 1 ****1 0.0245 39 H 1.0303 -8.2220 0.0958 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 1 22 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 am 22 17 19 2 23 18 20 1 24 21 20 1 25 22 23 1 26 22 24 1 27 22 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 7 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 @MOLECULE DC-LH-0000202 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.7656 1.4600 -0.8093 C.ar 1 ****1 0.0569 2 C2 -4.0601 2.6779 -0.7048 C.ar 1 ****1 -0.0480 3 C3 -2.7216 2.6947 -0.3021 C.ar 1 ****1 -0.0357 4 C4 -2.1362 1.4814 0.0012 C.ar 1 ****1 0.0674 5 C5 -2.8097 0.2598 -0.0650 C.ar 1 ****1 0.0753 6 C6 -4.1213 0.2458 -0.4980 C.ar 1 ****1 -0.0240 7 N1 -0.8263 1.2474 0.3836 N.ar 1 ****1 -0.3057 8 C7 -0.6361 -0.1290 0.5701 C.ar 1 ****1 0.3321 9 N2 -1.8922 -0.7599 0.3029 N.ar 1 ****1 -0.2610 10 C8 -2.1535 -2.1560 0.3554 C.ar 1 ****1 0.0515 11 O1 0.4354 -0.6127 0.9156 O.2 1 ****1 -0.2462 12 C9 -1.0938 -3.0780 0.3438 C.ar 1 ****1 -0.0370 13 C10 -1.3189 -4.4624 0.3455 C.ar 1 ****1 -0.0477 14 C11 -2.6227 -4.9595 0.3508 C.ar 1 ****1 0.0368 15 C12 -3.6860 -4.0678 0.4232 C.ar 1 ****1 -0.0477 16 C13 -3.4467 -2.6906 0.4401 C.ar 1 ****1 -0.0370 17 C14 -2.9307 -6.4098 0.2944 C.2 1 ****1 0.2441 18 N3 -1.9836 -7.1963 -0.3116 N.am 1 ****1 -0.3111 19 O2 -3.9931 -6.8355 0.7367 O.2 1 ****1 -0.2702 20 C15 -2.1881 -8.6087 -0.4947 C.3 1 ****1 0.0147 21 C16 -0.8503 -9.2680 -0.5167 C.3 1 ****1 -0.0254 22 C17 0.0900 -9.0962 -1.6852 C.3 1 ****1 -0.0485 23 C18 -0.5825 -10.4201 -1.4464 C.3 1 ****1 -0.0485 24 C19 -6.2064 1.3952 -1.2608 C.3 1 ****1 0.4175 25 F1 -6.7534 2.6067 -1.5429 F 1 ****1 -0.1659 26 F2 -6.3557 0.6393 -2.3839 F 1 ****1 -0.1659 27 F3 -7.0106 0.8242 -0.3213 F 1 ****1 -0.1659 28 H -4.5373 3.5652 -0.9281 H 1 ****1 0.0624 29 H -2.1924 3.5781 -0.2342 H 1 ****1 0.0639 30 H -4.6267 -0.6490 -0.5931 H 1 ****1 0.0644 31 H -0.1365 1.9392 0.5055 H 1 ****1 0.1705 32 H -0.1232 -2.7273 0.3338 H 1 ****1 0.0638 33 H -0.5190 -5.1145 0.3427 H 1 ****1 0.0626 34 H -4.6541 -4.4229 0.4646 H 1 ****1 0.0626 35 H -4.2489 -2.0459 0.5174 H 1 ****1 0.0638 36 H -1.1466 -6.7856 -0.6278 H 1 ****1 0.1490 37 H -2.6955 -8.7854 -1.4201 H 1 ****1 0.0465 38 H -2.7850 -9.0044 0.3003 H 1 ****1 0.0465 39 H -0.7767 -9.1072 0.5386 H 1 ****1 0.0316 40 H 1.1412 -8.9914 -1.5154 H 1 ****1 0.0269 41 H 0.1562 -8.4184 -2.5105 H 1 ****1 0.0269 42 H -0.0088 -11.2576 -1.1082 H 1 ****1 0.0269 43 H -1.1925 -11.0742 -2.0338 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 1 24 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 am 22 17 19 2 23 18 20 1 24 21 20 1 25 21 22 1 26 22 23 1 27 23 21 1 28 24 25 1 29 24 26 1 30 24 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 18 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 @MOLECULE DC-LH-0000203 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.2577 1.1597 -2.1138 C.ar 1 ****1 0.0569 2 C2 -3.6154 2.4133 -1.9976 C.ar 1 ****1 -0.0480 3 C3 -2.5251 2.5835 -1.1409 C.ar 1 ****1 -0.0357 4 C4 -2.1197 1.4857 -0.4102 C.ar 1 ****1 0.0674 5 C5 -2.7335 0.2326 -0.4946 C.ar 1 ****1 0.0753 6 C6 -3.7898 0.0575 -1.3683 C.ar 1 ****1 -0.0240 7 N1 -1.0503 1.3999 0.4655 N.ar 1 ****1 -0.3057 8 C7 -0.9430 0.0847 0.9463 C.ar 1 ****1 0.3321 9 N2 -2.0172 -0.6532 0.3517 N.ar 1 ****1 -0.2610 10 C8 -2.2504 -2.0439 0.4949 C.ar 1 ****1 0.0515 11 O1 -0.0804 -0.2769 1.7260 O.2 1 ****1 -0.2462 12 C9 -1.2073 -2.8992 0.8826 C.ar 1 ****1 -0.0370 13 C10 -1.3901 -4.2860 0.9728 C.ar 1 ****1 -0.0477 14 C11 -2.6287 -4.8533 0.6655 C.ar 1 ****1 0.0368 15 C12 -3.6920 -4.0178 0.3329 C.ar 1 ****1 -0.0477 16 C13 -3.5045 -2.6308 0.2736 C.ar 1 ****1 -0.0370 17 C14 -2.8606 -6.3225 0.7237 C.2 1 ****1 0.2443 18 N3 -1.7544 -7.1058 0.4684 N.am 1 ****1 -0.3083 19 O2 -3.9764 -6.7675 0.9548 O.2 1 ****1 -0.2702 20 C15 -1.8159 -8.5642 0.4527 C.3 1 ****1 0.0276 21 C16 -0.4642 -9.1537 0.8599 C.3 1 ****1 -0.0109 22 C17 0.5583 -9.0351 -0.2625 C.3 1 ****1 0.0493 23 O3 0.0623 -9.6154 -1.4662 O.3 1 ****1 -0.3796 24 C18 -1.1223 -8.9715 -1.9348 C.3 1 ****1 0.0493 25 C19 -2.2457 -9.0986 -0.9155 C.3 1 ****1 -0.0109 26 C20 -5.4420 0.9569 -3.0310 C.3 1 ****1 0.4175 27 F1 -5.7951 2.0702 -3.7274 F 1 ****1 -0.1659 28 F2 -5.2139 -0.0137 -3.9579 F 1 ****1 -0.1659 29 F3 -6.5559 0.5676 -2.3507 F 1 ****1 -0.1659 30 H -3.9564 3.2136 -2.5530 H 1 ****1 0.0624 31 H -2.0430 3.4923 -1.0582 H 1 ****1 0.0639 32 H -4.2312 -0.8693 -1.4742 H 1 ****1 0.0644 33 H -0.4569 2.1456 0.7127 H 1 ****1 0.1705 34 H -0.2835 -2.4973 1.1067 H 1 ****1 0.0638 35 H -0.6068 -4.8899 1.2673 H 1 ****1 0.0626 36 H -4.6199 -4.4213 0.1298 H 1 ****1 0.0626 37 H -4.3119 -2.0241 0.0612 H 1 ****1 0.0638 38 H -0.8921 -6.6654 0.2903 H 1 ****1 0.1493 39 H -2.5571 -8.8683 1.1620 H 1 ****1 0.0500 40 H -0.5950 -10.1875 1.1031 H 1 ****1 0.0305 41 H -0.1003 -8.6065 1.7043 H 1 ****1 0.0305 42 H 1.4558 -9.5409 0.0264 H 1 ****1 0.0560 43 H 0.7538 -7.9979 -0.4384 H 1 ****1 0.0560 44 H -1.4289 -9.4264 -2.8534 H 1 ****1 0.0560 45 H -0.9117 -7.9333 -2.0854 H 1 ****1 0.0560 46 H -2.5140 -10.1299 -0.8187 H 1 ****1 0.0305 47 H -3.0797 -8.5219 -1.2574 H 1 ****1 0.0305 @BOND 1 1 2 ar 2 1 26 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 18 am 22 17 19 2 23 18 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 20 1 30 26 27 1 31 26 28 1 32 26 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 7 33 1 37 12 34 1 38 13 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 @MOLECULE DC-LH-0000204 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1858 -0.5103 -0.4281 C.ar 1 ****1 -0.0244 2 C2 2.1012 0.8716 -0.1994 C.ar 1 ****1 0.1255 3 C3 0.8915 1.4904 0.0911 C.ar 1 ****1 -0.0010 4 C4 -0.2124 0.6697 0.1621 C.ar 1 ****1 0.0701 5 C5 -0.1573 -0.7187 -0.0181 C.ar 1 ****1 0.0750 6 C6 1.0435 -1.3201 -0.3516 C.ar 1 ****1 -0.0330 7 N1 -1.5317 1.0396 0.3728 N.ar 1 ****1 -0.3056 8 C7 -2.3470 -0.1025 0.3300 C.ar 1 ****1 0.3321 9 N2 -1.4765 -1.2141 0.1146 N.ar 1 ****1 -0.2609 10 C8 -1.8736 -2.5708 0.0633 C.ar 1 ****1 0.0544 11 O1 -3.5578 -0.0767 0.4840 O.2 1 ****1 -0.2462 12 C9 -3.1666 -2.9078 -0.3478 C.ar 1 ****1 -0.0195 13 C10 -3.5410 -4.2422 -0.3832 C.ar 1 ****1 0.0295 14 N3 -2.7301 -5.2577 -0.0277 N.ar 1 ****1 -0.2631 15 C11 -1.4991 -4.9187 0.3991 C.ar 1 ****1 0.0295 16 C12 -1.0344 -3.6127 0.4640 C.ar 1 ****1 -0.0195 17 F1 3.2120 1.6148 -0.2878 F 1 ****1 -0.2054 18 H 3.0984 -0.9352 -0.6551 H 1 ****1 0.0647 19 H 0.8238 2.5086 0.2452 H 1 ****1 0.0667 20 H 1.0968 -2.3336 -0.5383 H 1 ****1 0.0640 21 H -1.8474 1.9590 0.5280 H 1 ****1 0.1705 22 H -3.8353 -2.1711 -0.6220 H 1 ****1 0.0653 23 H -4.4961 -4.4709 -0.7001 H 1 ****1 0.0830 24 H -0.8630 -5.6752 0.6957 H 1 ****1 0.0830 25 H -0.0805 -3.4139 0.8041 H 1 ****1 0.0653 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 10 ar 20 1 18 1 21 3 19 1 22 6 20 1 23 7 21 1 24 12 22 1 25 13 23 1 26 15 24 1 27 16 25 1 @MOLECULE DC-LH-0000205 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2105 -0.2009 -0.3584 C.ar 1 ****1 -0.0179 2 C2 2.1038 1.1982 -0.1770 C.ar 1 ****1 0.1222 3 C3 0.8507 1.7932 -0.0076 C.ar 1 ****1 0.0055 4 C4 -0.2424 0.9578 -0.0289 C.ar 1 ****1 0.0705 5 C5 -0.1415 -0.4269 -0.1843 C.ar 1 ****1 0.0702 6 C6 1.0802 -1.0305 -0.3677 C.ar 1 ****1 -0.0326 7 N1 -1.5882 1.2915 0.0472 N.ar 1 ****1 -0.3058 8 C7 -2.3563 0.1195 -0.0683 C.ar 1 ****1 0.3279 9 N2 -1.4411 -0.9508 -0.1589 N.ar 1 ****1 -0.2879 10 C8 -1.8098 -2.3302 -0.3568 C.3 1 ****1 0.0531 11 O1 -3.5696 0.0774 -0.1085 O.2 1 ****1 -0.2465 12 O2 3.2988 1.8693 -0.2047 O.3 1 ****1 -0.4950 13 C9 3.2320 3.2817 -0.0404 C.3 1 ****1 0.0788 14 C10 -1.5050 -3.2531 0.8062 C.ar 1 ****1 -0.0276 15 C11 -0.6422 -4.3492 0.6391 C.ar 1 ****1 -0.0569 16 C12 -0.4215 -5.2549 1.6813 C.ar 1 ****1 -0.0614 17 C13 -1.0638 -5.0817 2.9044 C.ar 1 ****1 -0.0617 18 C14 -1.9214 -3.9985 3.0873 C.ar 1 ****1 -0.0614 19 C15 -2.1398 -3.0883 2.0469 C.ar 1 ****1 -0.0569 20 H 3.1440 -0.6215 -0.4871 H 1 ****1 0.0655 21 H 0.7499 2.8114 0.1271 H 1 ****1 0.0675 22 H 1.1617 -2.0499 -0.5061 H 1 ****1 0.0640 23 H -1.9464 2.2011 0.1632 H 1 ****1 0.1705 24 H -1.2834 -2.6937 -1.2146 H 1 ****1 0.0543 25 H -2.8735 -2.3396 -0.4724 H 1 ****1 0.0543 26 H 4.2193 3.6924 -0.0794 H 1 ****1 0.0660 27 H 2.7879 3.5101 0.9060 H 1 ****1 0.0660 28 H 2.6387 3.7044 -0.8241 H 1 ****1 0.0660 29 H -0.1648 -4.4879 -0.2653 H 1 ****1 0.0621 30 H 0.2184 -6.0528 1.5438 H 1 ****1 0.0618 31 H -0.9055 -5.7526 3.6724 H 1 ****1 0.0618 32 H -2.3973 -3.8671 3.9935 H 1 ****1 0.0618 33 H -2.7742 -2.2877 2.1935 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 12 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 14 1 15 12 13 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 1 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 10 24 1 27 10 25 1 28 13 26 1 29 13 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000206 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6809 1.2487 -0.7821 C.ar 1 ****1 0.0458 2 C2 2.2868 2.5289 -0.3478 C.ar 1 ****1 -0.0059 3 C3 0.9784 2.7416 0.0759 C.ar 1 ****1 0.1501 4 C4 0.1043 1.6798 0.0568 C.ar 1 ****1 0.1027 5 C5 0.4979 0.4151 -0.3812 C.ar 1 ****1 0.0739 6 C6 1.7858 0.1709 -0.8085 C.ar 1 ****1 -0.0175 7 N1 -1.2294 1.6180 0.4370 N.ar 1 ****1 -0.3037 8 C7 -1.6984 0.3105 0.2480 C.ar 1 ****1 0.3276 9 N2 -0.6134 -0.4321 -0.2695 N.ar 1 ****1 -0.2918 10 C8 -0.6634 -1.8262 -0.6414 C.3 1 ****1 0.0305 11 O1 -2.8235 -0.0821 0.4909 O.2 1 ****1 -0.2465 12 C9 -1.0516 -2.0503 -2.1153 C.3 1 ****1 -0.0285 13 C10 -2.5235 -1.7211 -2.3784 C.3 1 ****1 -0.0610 14 Cl1 4.3095 1.0017 -1.2873 Cl 1 ****1 -0.0834 15 F1 0.5884 3.9521 0.4938 F 1 ****1 -0.2032 16 C11 -0.7721 -3.5017 -2.5111 C.3 1 ****1 -0.0610 17 H 2.9655 3.3063 -0.3437 H 1 ****1 0.0661 18 H 2.0776 -0.7642 -1.1334 H 1 ****1 0.0653 19 H -1.7604 2.3711 0.7835 H 1 ****1 0.1705 20 H -1.3845 -2.3173 -0.0218 H 1 ****1 0.0496 21 H 0.3206 -2.2251 -0.5087 H 1 ****1 0.0496 22 H -0.4577 -1.3870 -2.7088 H 1 ****1 0.0313 23 H -3.1437 -2.3705 -1.7966 H 1 ****1 0.0233 24 H -2.7394 -1.8581 -3.4174 H 1 ****1 0.0233 25 H -2.7160 -0.7047 -2.1050 H 1 ****1 0.0233 26 H -1.3705 -4.1562 -1.9124 H 1 ****1 0.0233 27 H 0.2632 -3.7212 -2.3538 H 1 ****1 0.0233 28 H -1.0137 -3.6426 -3.5439 H 1 ****1 0.0233 @BOND 1 1 2 ar 2 1 14 1 3 2 3 ar 4 3 4 ar 5 3 15 1 6 4 5 ar 7 4 7 ar 8 5 6 ar 9 6 1 ar 10 7 8 ar 11 8 9 ar 12 8 11 2 13 9 5 ar 14 9 10 1 15 10 12 1 16 12 16 1 17 13 12 1 18 2 17 1 19 6 18 1 20 7 19 1 21 10 20 1 22 10 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE DC-LH-0000207 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1860 -0.5083 -0.4226 C.ar 1 ****1 0.0458 2 C2 2.1254 0.8784 -0.2129 C.ar 1 ****1 -0.0059 3 C3 0.9028 1.4725 0.0709 C.ar 1 ****1 0.1501 4 C4 -0.2135 0.6695 0.1590 C.ar 1 ****1 0.1030 5 C5 -0.1568 -0.7161 -0.0050 C.ar 1 ****1 0.0790 6 C6 1.0441 -1.3193 -0.3343 C.ar 1 ****1 -0.0171 7 N1 -1.5329 1.0433 0.3710 N.ar 1 ****1 -0.3034 8 C7 -2.3482 -0.0985 0.3436 C.ar 1 ****1 0.3321 9 N2 -1.4754 -1.2117 0.1370 N.ar 1 ****1 -0.2608 10 C8 -1.8690 -2.5688 0.0956 C.ar 1 ****1 0.0517 11 O1 -3.5577 -0.0730 0.5041 O.2 1 ****1 -0.2462 12 Cl1 3.7001 -1.2309 -0.8152 Cl 1 ****1 -0.0834 13 F1 0.8149 2.7976 0.2381 F 1 ****1 -0.2032 14 C9 -3.1616 -2.9119 -0.3369 C.ar 1 ****1 -0.0350 15 C10 -3.5821 -4.2454 -0.3812 C.ar 1 ****1 -0.0245 16 C11 -2.7166 -5.2491 0.0242 C.ar 1 ****1 0.1235 17 C12 -1.4442 -4.9418 0.4827 C.ar 1 ****1 -0.0245 18 C13 -1.0260 -3.6067 0.5241 C.ar 1 ****1 -0.0350 19 F2 -3.1168 -6.5262 -0.0123 F 1 ****1 -0.2055 20 H 2.9820 1.4512 -0.2691 H 1 ****1 0.0661 21 H 1.0984 -2.3348 -0.5098 H 1 ****1 0.0653 22 H -1.8475 1.9646 0.5174 H 1 ****1 0.1705 23 H -3.8129 -2.1658 -0.6272 H 1 ****1 0.0639 24 H -4.5305 -4.4802 -0.7136 H 1 ****1 0.0647 25 H -0.8088 -5.6939 0.7919 H 1 ****1 0.0647 26 H -0.0822 -3.3813 0.8755 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 1 12 1 3 2 3 ar 4 3 4 ar 5 3 13 1 6 4 5 ar 7 4 7 ar 8 5 6 ar 9 6 1 ar 10 7 8 ar 11 8 9 ar 12 8 11 2 13 9 5 ar 14 9 10 1 15 10 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 10 ar 22 2 20 1 23 6 21 1 24 7 22 1 25 14 23 1 26 15 24 1 27 17 25 1 28 18 26 1 @MOLECULE DC-LH-0000208 25 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0922 -0.5908 0.0105 C.ar 1 ****1 0.0483 2 C2 2.1061 0.8079 0.0125 C.ar 1 ****1 0.0611 3 C3 0.8991 1.4973 0.0146 C.ar 1 ****1 -0.0148 4 C4 -0.2395 0.7225 0.0151 C.ar 1 ****1 0.0880 5 C5 -0.1927 -0.6721 0.0147 C.ar 1 ****1 0.1656 6 N1 0.9634 -1.3533 0.0110 N.ar 1 ****1 -0.2340 7 N2 -1.5587 1.1336 0.0137 N.ar 1 ****1 -0.3043 8 C6 -2.3856 -0.0004 0.0117 C.ar 1 ****1 0.3332 9 N3 -1.5297 -1.1420 0.0128 N.ar 1 ****1 -0.2450 10 C7 -1.9246 -2.5093 0.0096 C.ar 1 ****1 0.0531 11 O1 -3.6037 0.0810 0.0119 O.2 1 ****1 -0.2461 12 C8 -3.2886 -2.8581 -0.0328 C.ar 1 ****1 -0.0349 13 C9 -3.7120 -4.1940 -0.0375 C.ar 1 ****1 -0.0245 14 C10 -2.7734 -5.2097 0.0010 C.ar 1 ****1 0.1235 15 C11 -1.4227 -4.9112 0.0444 C.ar 1 ****1 -0.0245 16 C12 -1.0049 -3.5728 0.0489 C.ar 1 ****1 -0.0349 17 F1 -3.1732 -6.4874 -0.0034 F 1 ****1 -0.2055 18 Cl1 3.5936 1.6653 0.0113 Cl 1 ****1 -0.0819 19 H 3.0012 -1.0796 0.0086 H 1 ****1 0.0845 20 H 0.8585 2.5285 0.0157 H 1 ****1 0.0654 21 H -1.8678 2.0684 0.0141 H 1 ****1 0.1705 22 H -3.9968 -2.1080 -0.0612 H 1 ****1 0.0639 23 H -4.7186 -4.4190 -0.0695 H 1 ****1 0.0647 24 H -0.7252 -5.6713 0.0735 H 1 ****1 0.0647 25 H 0.0048 -3.3622 0.0818 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 1 19 1 22 3 20 1 23 7 21 1 24 12 22 1 25 13 23 1 26 15 24 1 27 16 25 1 @MOLECULE DC-LH-0000209 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.1189 1.2625 -0.9287 C.ar 1 ****1 0.0652 2 C2 -4.6446 2.5696 -0.8468 C.ar 1 ****1 0.1435 3 C3 -3.3184 2.8059 -0.5043 C.ar 1 ****1 0.0021 4 C4 -2.5497 1.6909 -0.2633 C.ar 1 ****1 0.0893 5 C5 -3.0796 0.4072 -0.3603 C.ar 1 ****1 0.1657 6 N1 -4.3579 0.1674 -0.6922 N.ar 1 ****1 -0.2326 7 N2 -1.2145 1.6045 0.0911 N.ar 1 ****1 -0.3043 8 C6 -0.8700 0.2475 0.2254 C.ar 1 ****1 0.3332 9 N3 -2.0453 -0.5058 -0.0579 N.ar 1 ****1 -0.2450 10 C7 -2.1935 -1.9156 -0.0623 C.ar 1 ****1 0.0529 11 O1 0.2533 -0.1199 0.5320 O.2 1 ****1 -0.2461 12 C8 -1.1009 -2.7483 0.2166 C.ar 1 ****1 -0.0369 13 C9 -1.2233 -4.1421 0.1984 C.ar 1 ****1 -0.0458 14 C10 -2.4478 -4.7407 -0.1051 C.ar 1 ****1 0.0591 15 C11 -3.5493 -3.9373 -0.3707 C.ar 1 ****1 -0.0458 16 C12 -3.4170 -2.5471 -0.3462 C.ar 1 ****1 -0.0369 17 C13 -2.6234 -6.2108 -0.1631 C.2 1 ****1 0.3392 18 F1 -5.4667 3.5948 -1.0982 F 1 ****1 -0.2038 19 O2 -1.4368 -6.8112 0.0998 O.3 1 ****1 -0.4614 20 O3 -3.6787 -6.7624 -0.4074 O.2 1 ****1 -0.2450 21 C14 -1.4595 -8.2391 0.1113 C.3 1 ****1 0.0900 22 C15 -1.9634 -8.7300 1.4540 C.3 1 ****1 -0.0306 23 H -6.1084 1.1202 -1.1848 H 1 ****1 0.0859 24 H -2.9333 3.7608 -0.4349 H 1 ****1 0.0668 25 H -0.6065 2.3669 0.2267 H 1 ****1 0.1705 26 H -0.1869 -2.3244 0.4401 H 1 ****1 0.0638 27 H -0.4031 -4.7315 0.4106 H 1 ****1 0.0626 28 H -4.4630 -4.3664 -0.5855 H 1 ****1 0.0626 29 H -4.2453 -1.9639 -0.5431 H 1 ****1 0.0638 30 H -0.4706 -8.6121 -0.0557 H 1 ****1 0.0695 31 H -2.1105 -8.5899 -0.6619 H 1 ****1 0.0695 32 H -1.3134 -8.3800 2.2286 H 1 ****1 0.0262 33 H -1.9806 -9.7998 1.4591 H 1 ****1 0.0262 34 H -2.9520 -8.3566 1.6221 H 1 ****1 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 1 22 17 20 2 23 19 21 1 24 21 22 1 25 1 23 1 26 3 24 1 27 7 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 16 29 1 32 21 30 1 33 21 31 1 34 22 32 1 35 22 33 1 36 22 34 1 @MOLECULE DC-LH-0000210 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0888 -0.5824 0.0179 C.ar 1 ****1 0.0652 2 C2 2.0948 0.8126 0.0110 C.ar 1 ****1 0.1435 3 C3 0.8938 1.5079 0.0074 C.ar 1 ****1 0.0021 4 C4 -0.2451 0.7366 0.0111 C.ar 1 ****1 0.0893 5 C5 -0.1937 -0.6577 0.0228 C.ar 1 ****1 0.1657 6 N1 0.9619 -1.3415 0.0253 N.ar 1 ****1 -0.2326 7 N2 -1.5664 1.1429 -0.0011 N.ar 1 ****1 -0.3043 8 C6 -2.3888 0.0050 0.0014 C.ar 1 ****1 0.3332 9 N3 -1.5273 -1.1308 0.0207 N.ar 1 ****1 -0.2450 10 C7 -1.9099 -2.4985 0.0400 C.ar 1 ****1 0.0529 11 O1 -3.6071 0.0793 -0.0096 O.2 1 ****1 -0.2461 12 C8 -3.2676 -2.8574 0.0055 C.ar 1 ****1 -0.0370 13 C9 -3.6812 -4.1964 0.0363 C.ar 1 ****1 -0.0509 14 C10 -2.7390 -5.2210 0.1025 C.ar 1 ****1 -0.0026 15 C11 -1.3846 -4.8934 0.1312 C.ar 1 ****1 -0.0509 16 C12 -0.9820 -3.5513 0.1014 C.ar 1 ****1 -0.0370 17 C13 -3.1279 -6.6474 0.1512 C.2 1 ****1 0.0717 18 F1 3.2551 1.4794 0.0044 F 1 ****1 -0.2038 19 O2 -4.4599 -6.8213 0.1409 O.co2 1 ****1 -0.5446 20 O3 -2.3641 -7.5954 0.2032 O.co2 1 ****1 -0.5446 21 H 2.9988 -1.0691 0.0175 H 1 ****1 0.0859 22 H 0.8574 2.5392 0.0022 H 1 ****1 0.0668 23 H -1.8792 2.0764 -0.0100 H 1 ****1 0.1705 24 H -3.9814 -2.1137 -0.0439 H 1 ****1 0.0638 25 H -4.6873 -4.4243 0.0099 H 1 ****1 0.0625 26 H -0.6755 -5.6420 0.1745 H 1 ****1 0.0625 27 H 0.0257 -3.3300 0.1252 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 ar 22 17 20 ar 23 1 21 1 24 3 22 1 25 7 23 1 26 12 24 1 27 13 25 1 28 15 26 1 29 16 27 1 @MOLECULE DC-LH-0000211 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.2743 1.4528 -1.0903 C.ar 1 ****1 0.0652 2 C2 -3.5696 2.6430 -0.9026 C.ar 1 ****1 0.1435 3 C3 -2.2837 2.6073 -0.3847 C.ar 1 ****1 0.0021 4 C4 -1.7935 1.3565 -0.0877 C.ar 1 ****1 0.0893 5 C5 -2.5399 0.1952 -0.2987 C.ar 1 ****1 0.1657 6 N1 -3.7858 0.2170 -0.7982 N.ar 1 ****1 -0.2326 7 N2 -0.5632 1.0171 0.4425 N.ar 1 ****1 -0.3043 8 C6 -0.5016 -0.3771 0.5818 C.ar 1 ****1 0.3332 9 N3 -1.7422 -0.9008 0.1120 N.ar 1 ****1 -0.2450 10 C7 -2.1238 -2.2690 0.0434 C.ar 1 ****1 0.0529 11 O1 0.4823 -0.9449 1.0334 O.2 1 ****1 -0.2461 12 C8 -1.2506 -3.2722 0.4985 C.ar 1 ****1 -0.0369 13 C9 -1.5771 -4.6342 0.4269 C.ar 1 ****1 -0.0477 14 C10 -2.8049 -5.0345 -0.0969 C.ar 1 ****1 0.0368 15 C11 -3.6881 -4.0607 -0.5602 C.ar 1 ****1 -0.0477 16 C12 -3.3513 -2.6999 -0.4848 C.ar 1 ****1 -0.0369 17 C13 -3.1878 -6.4685 -0.2102 C.2 1 ****1 0.2438 18 F1 -4.1321 3.8160 -1.2175 F 1 ****1 -0.2038 19 N4 -2.6076 -7.3283 0.6998 N.am 1 ****1 -0.3144 20 O2 -3.9972 -6.8274 -1.0576 O.2 1 ****1 -0.2702 21 C14 -2.9618 -8.7236 0.7185 C.3 1 ****1 0.0004 22 H -5.2295 1.5144 -1.4762 H 1 ****1 0.0859 23 H -1.7296 3.4644 -0.2317 H 1 ****1 0.0668 24 H 0.1520 1.6497 0.6828 H 1 ****1 0.1705 25 H -0.3397 -2.9976 0.8982 H 1 ****1 0.0638 26 H -0.9059 -5.3424 0.7632 H 1 ****1 0.0626 27 H -4.5962 -4.3422 -0.9617 H 1 ****1 0.0626 28 H -4.0247 -1.9967 -0.8270 H 1 ****1 0.0638 29 H -1.9454 -6.9845 1.3421 H 1 ****1 0.1487 30 H -3.6892 -8.9172 -0.0420 H 1 ****1 0.0426 31 H -3.3703 -8.9751 1.6750 H 1 ****1 0.0426 32 H -2.0893 -9.3156 0.5365 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 am 22 17 20 2 23 19 21 1 24 1 22 1 25 3 23 1 26 7 24 1 27 12 25 1 28 13 26 1 29 15 27 1 30 16 28 1 31 19 29 1 32 21 30 1 33 21 31 1 34 21 32 1 @MOLECULE DC-LH-0000212 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.4188 1.5293 1.3701 C.ar 1 ****1 0.0652 2 C2 -5.0262 2.8686 1.3711 C.ar 1 ****1 0.1435 3 C3 -3.7150 3.2054 1.0604 C.ar 1 ****1 0.0021 4 C4 -2.8802 2.1557 0.7584 C.ar 1 ****1 0.0893 5 C5 -3.3344 0.8360 0.7572 C.ar 1 ****1 0.1657 6 N1 -4.5933 0.4939 1.0724 N.ar 1 ****1 -0.2326 7 N2 -1.5311 2.1670 0.4330 N.ar 1 ****1 -0.3043 8 C6 -1.1037 0.8482 0.2132 C.ar 1 ****1 0.3332 9 N3 -2.2439 0.0127 0.4073 N.ar 1 ****1 -0.2450 10 C7 -2.3039 -1.3974 0.2903 C.ar 1 ****1 0.0529 11 O1 0.0443 0.5614 -0.1033 O.2 1 ****1 -0.2461 12 C8 -1.1293 -2.1619 0.2590 C.ar 1 ****1 -0.0369 13 C9 -1.1680 -3.5579 0.1568 C.ar 1 ****1 -0.0477 14 C10 -2.3916 -4.2272 0.0638 C.ar 1 ****1 0.0368 15 C11 -3.5715 -3.4877 0.0844 C.ar 1 ****1 -0.0477 16 C12 -3.5224 -2.0919 0.1900 C.ar 1 ****1 -0.0369 17 C13 -2.4626 -5.7129 -0.0426 C.2 1 ****1 0.2441 18 F1 -5.9116 3.8257 1.6723 F 1 ****1 -0.2038 19 N4 -1.3827 -6.3120 -0.6601 N.am 1 ****1 -0.3116 20 O2 -3.4361 -6.3196 0.3842 O.2 1 ****1 -0.2702 21 C14 -1.3388 -7.7337 -0.9120 C.3 1 ****1 0.0091 22 C15 -2.0273 -8.0901 -2.2165 C.3 1 ****1 -0.0495 23 H -6.3987 1.3126 1.6109 H 1 ****1 0.0859 24 H -3.3874 4.1840 1.0565 H 1 ****1 0.0668 25 H -0.9655 2.9700 0.3670 H 1 ****1 0.1705 26 H -0.2156 -1.6852 0.3125 H 1 ****1 0.0638 27 H -0.2874 -4.0961 0.1501 H 1 ****1 0.0626 28 H -4.4826 -3.9684 0.0219 H 1 ****1 0.0626 29 H -4.4056 -1.5581 0.1943 H 1 ****1 0.0638 30 H -0.6203 -5.7539 -0.9367 H 1 ****1 0.1490 31 H -1.8293 -8.2441 -0.1096 H 1 ****1 0.0459 32 H -0.3131 -8.0302 -0.9823 H 1 ****1 0.0459 33 H -3.0564 -7.8013 -2.1671 H 1 ****1 0.0245 34 H -1.9603 -9.1456 -2.3783 H 1 ****1 0.0245 35 H -1.5505 -7.5745 -3.0238 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 am 22 17 20 2 23 19 21 1 24 21 22 1 25 1 23 1 26 3 24 1 27 7 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 16 29 1 32 19 30 1 33 21 31 1 34 21 32 1 35 22 33 1 36 22 34 1 37 22 35 1 @MOLECULE DC-LH-0000213 36 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.4199 1.4874 -0.9450 C.ar 1 ****1 0.0652 2 C2 -3.7211 2.6895 -0.8337 C.ar 1 ****1 0.1435 3 C3 -2.4175 2.6875 -0.3580 C.ar 1 ****1 0.0021 4 C4 -1.9021 1.4556 -0.0259 C.ar 1 ****1 0.0893 5 C5 -2.6449 0.2820 -0.1603 C.ar 1 ****1 0.1657 6 N1 -3.9070 0.2719 -0.6180 N.ar 1 ****1 -0.2326 7 N2 -0.6413 1.1435 0.4485 N.ar 1 ****1 -0.3043 8 C6 -0.5517 -0.2489 0.6141 C.ar 1 ****1 0.3332 9 N3 -1.8139 -0.7946 0.2351 N.ar 1 ****1 -0.2450 10 C7 -2.1830 -2.1672 0.2006 C.ar 1 ****1 0.0529 11 O1 0.4636 -0.7980 1.0084 O.2 1 ****1 -0.2461 12 C8 -1.2511 -3.1688 0.5250 C.ar 1 ****1 -0.0369 13 C9 -1.5760 -4.5339 0.4690 C.ar 1 ****1 -0.0477 14 C10 -2.8543 -4.9338 0.0809 C.ar 1 ****1 0.0368 15 C11 -3.8049 -3.9596 -0.2136 C.ar 1 ****1 -0.0477 16 C12 -3.4700 -2.6004 -0.1552 C.ar 1 ****1 -0.0369 17 C13 -3.2573 -6.3625 -0.0078 C.2 1 ****1 0.2443 18 F1 -4.3025 3.8407 -1.1915 F 1 ****1 -0.2038 19 N4 -2.2532 -7.2592 -0.3192 N.am 1 ****1 -0.3085 20 O2 -4.4314 -6.6782 0.1541 O.2 1 ****1 -0.2702 21 C14 -2.5158 -8.6531 -0.4804 C.3 1 ****1 0.0235 22 C15 -2.4088 -9.5863 0.6932 C.3 1 ****1 -0.0328 23 C16 -1.3970 -9.6551 -0.4124 C.3 1 ****1 -0.0328 24 H -5.3888 1.5232 -1.2983 H 1 ****1 0.0859 25 H -1.8687 3.5559 -0.2594 H 1 ****1 0.0668 26 H 0.0758 1.7906 0.6389 H 1 ****1 0.1705 27 H -0.2995 -2.8925 0.8131 H 1 ****1 0.0638 28 H -0.8673 -5.2425 0.7155 H 1 ****1 0.0626 29 H -4.7625 -4.2407 -0.4766 H 1 ****1 0.0626 30 H -4.1907 -1.8970 -0.3805 H 1 ****1 0.0638 31 H -1.3330 -6.9282 -0.4328 H 1 ****1 0.1493 32 H -3.2764 -8.4166 -1.1948 H 1 ****1 0.0498 33 H -3.1212 -10.3751 0.8159 H 1 ****1 0.0284 34 H -2.3613 -9.4635 1.7551 H 1 ****1 0.0284 35 H -0.3936 -9.3255 -0.2405 H 1 ****1 0.0284 36 H -1.0330 -10.4272 -1.0576 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 am 22 17 20 2 23 19 21 1 24 21 22 1 25 21 23 1 26 23 22 1 27 1 24 1 28 3 25 1 29 7 26 1 30 12 27 1 31 13 28 1 32 15 29 1 33 16 30 1 34 19 31 1 35 21 32 1 36 22 33 1 37 22 34 1 38 23 35 1 39 23 36 1 @MOLECULE DC-LH-0000214 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.6413 0.8847 2.6170 C.ar 1 ****1 0.0652 2 C2 -3.0108 2.1277 2.5665 C.ar 1 ****1 0.1435 3 C3 -1.9593 2.3323 1.6839 C.ar 1 ****1 0.0021 4 C4 -1.6106 1.2525 0.9054 C.ar 1 ****1 0.0893 5 C5 -2.2718 0.0278 1.0018 C.ar 1 ****1 0.1657 6 N1 -3.2922 -0.1802 1.8490 N.ar 1 ****1 -0.2326 7 N2 -0.6138 1.1564 -0.0482 N.ar 1 ****1 -0.3043 8 C6 -0.6173 -0.1456 -0.5771 C.ar 1 ****1 0.3332 9 N3 -1.6605 -0.8597 0.0836 N.ar 1 ****1 -0.2450 10 C7 -2.0274 -2.2204 -0.1051 C.ar 1 ****1 0.0529 11 O1 0.1710 -0.5066 -1.4352 O.2 1 ****1 -0.2461 12 C8 -1.3561 -3.0188 -1.0466 C.ar 1 ****1 -0.0369 13 C9 -1.6873 -4.3682 -1.2454 C.ar 1 ****1 -0.0477 14 C10 -2.7030 -4.9615 -0.4949 C.ar 1 ****1 0.0368 15 C11 -3.3975 -4.1867 0.4293 C.ar 1 ****1 -0.0477 16 C12 -3.0582 -2.8400 0.6204 C.ar 1 ****1 -0.0369 17 C13 -3.0916 -6.3869 -0.6752 C.2 1 ****1 0.2443 18 F1 -3.4163 3.1196 3.3682 F 1 ****1 -0.2038 19 N4 -2.0896 -7.2314 -1.1055 N.am 1 ****1 -0.3085 20 O2 -4.2336 -6.7532 -0.4251 O.2 1 ****1 -0.2702 21 C14 -2.3162 -8.6522 -1.2912 C.3 1 ****1 0.0234 22 C15 -2.1163 -9.4514 0.0060 C.3 1 ****1 -0.0345 23 C16 -0.8888 -10.3222 -0.2363 C.3 1 ****1 -0.0513 24 C17 -0.9269 -10.5861 -1.7312 C.3 1 ****1 -0.0513 25 C18 -1.3232 -9.2357 -2.3043 C.3 1 ****1 -0.0345 26 H -4.4230 0.7663 3.2803 H 1 ****1 0.0859 27 H -1.4695 3.2381 1.6156 H 1 ****1 0.0668 28 H -0.0022 1.8809 -0.3130 H 1 ****1 0.1705 29 H -0.5977 -2.6010 -1.6080 H 1 ****1 0.0638 30 H -1.1773 -4.9240 -1.9497 H 1 ****1 0.0626 31 H -4.1658 -4.6054 0.9764 H 1 ****1 0.0626 32 H -3.5824 -2.2864 1.3160 H 1 ****1 0.0638 33 H -1.1970 -6.8601 -1.2917 H 1 ****1 0.1493 34 H -3.3279 -8.7377 -1.6289 H 1 ****1 0.0498 35 H -2.9731 -10.0604 0.2057 H 1 ****1 0.0283 36 H -1.9862 -8.8089 0.8517 H 1 ****1 0.0283 37 H -0.9546 -11.2369 0.3149 H 1 ****1 0.0266 38 H 0.0207 -9.8556 0.0802 H 1 ****1 0.0266 39 H -1.6531 -11.3344 -1.9716 H 1 ****1 0.0266 40 H -0.0002 -10.9543 -2.1191 H 1 ****1 0.0266 41 H -1.7876 -9.3545 -3.2609 H 1 ****1 0.0283 42 H -0.4773 -8.5974 -2.4522 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 am 22 17 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 21 1 29 1 26 1 30 3 27 1 31 7 28 1 32 12 29 1 33 13 30 1 34 15 31 1 35 16 32 1 36 19 33 1 37 21 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 @MOLECULE DC-LH-0000215 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.9761 1.2204 3.0546 C.ar 1 ****1 0.0652 2 C2 -5.8458 2.6080 3.0166 C.ar 1 ****1 0.1435 3 C3 -4.8379 3.1861 2.2571 C.ar 1 ****1 0.0021 4 C4 -4.0191 2.3108 1.5776 C.ar 1 ****1 0.0893 5 C5 -4.1963 0.9290 1.6517 C.ar 1 ****1 0.1657 6 N1 -5.1660 0.3599 2.3847 N.ar 1 ****1 -0.2326 7 N2 -2.9412 2.5880 0.7572 N.ar 1 ****1 -0.3043 8 C6 -2.4046 1.3746 0.2904 C.ar 1 ****1 0.3332 9 N3 -3.1955 0.3271 0.8505 N.ar 1 ****1 -0.2450 10 C7 -3.0315 -1.0739 0.6681 C.ar 1 ****1 0.0529 11 O1 -1.4364 1.3272 -0.4547 O.2 1 ****1 -0.2461 12 C8 -1.9785 -1.5759 -0.1142 C.ar 1 ****1 -0.0369 13 C9 -1.7886 -2.9542 -0.3069 C.ar 1 ****1 -0.0477 14 C10 -2.6523 -3.8740 0.2885 C.ar 1 ****1 0.0368 15 C11 -3.7147 -3.4026 1.0524 C.ar 1 ****1 -0.0477 16 C12 -3.8948 -2.0249 1.2392 C.ar 1 ****1 -0.0369 17 C13 -2.4895 -5.3454 0.1217 C.2 1 ****1 0.2443 18 F1 -6.6891 3.3807 3.7122 F 1 ****1 -0.2038 19 N4 -1.1974 -5.7808 -0.0773 N.am 1 ****1 -0.3085 20 O2 -3.4603 -6.0883 0.1937 O.2 1 ****1 -0.2702 21 C14 -0.8523 -7.1941 -0.1716 C.3 1 ****1 0.0234 22 C15 -0.6307 -7.8119 1.2176 C.3 1 ****1 -0.0345 23 C16 0.6665 -7.3414 1.8762 C.3 1 ****1 -0.0514 24 C17 1.8724 -7.5491 0.9650 C.3 1 ****1 -0.0529 25 C18 1.6702 -6.8869 -0.3932 C.3 1 ****1 -0.0514 26 C19 0.3831 -7.3675 -1.0643 C.3 1 ****1 -0.0345 27 H -6.7359 0.8219 3.6280 H 1 ****1 0.0859 28 H -4.7098 4.2088 2.2046 H 1 ****1 0.0668 29 H -2.6048 3.4865 0.5363 H 1 ****1 0.1705 30 H -1.3255 -0.9129 -0.5603 H 1 ****1 0.0638 31 H -1.0065 -3.2880 -0.8916 H 1 ****1 0.0626 32 H -4.3734 -4.0700 1.4835 H 1 ****1 0.0626 33 H -4.6867 -1.6984 1.8147 H 1 ****1 0.0638 34 H -0.4798 -5.1119 -0.1590 H 1 ****1 0.1493 35 H -1.6728 -7.7171 -0.6169 H 1 ****1 0.0498 36 H -0.5960 -8.8766 1.1166 H 1 ****1 0.0283 37 H -1.4409 -7.4982 1.8422 H 1 ****1 0.0283 38 H 0.8161 -7.8941 2.7802 H 1 ****1 0.0266 39 H 0.5771 -6.2941 2.0760 H 1 ****1 0.0266 40 H 2.0219 -8.5988 0.8207 H 1 ****1 0.0265 41 H 2.7253 -7.1022 1.4316 H 1 ****1 0.0265 42 H 2.5011 -7.1255 -1.0236 H 1 ****1 0.0266 43 H 1.5968 -5.8299 -0.2440 H 1 ****1 0.0266 44 H 0.4890 -8.4049 -1.3038 H 1 ****1 0.0283 45 H 0.2341 -6.7714 -1.9403 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 am 22 17 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 3 28 1 32 7 29 1 33 12 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 19 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 @MOLECULE DC-LH-0000216 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.9706 1.7939 1.5391 C.ar 1 ****1 0.0652 2 C2 -4.5562 3.0837 1.2058 C.ar 1 ****1 0.1435 3 C3 -3.3147 3.2774 0.6183 C.ar 1 ****1 0.0021 4 C4 -2.5702 2.1399 0.4020 C.ar 1 ****1 0.0893 5 C5 -3.0390 0.8699 0.7401 C.ar 1 ****1 0.1657 6 N1 -4.2363 0.6708 1.3162 N.ar 1 ****1 -0.2326 7 N2 -1.3127 2.0244 -0.1618 N.ar 1 ****1 -0.3043 8 C6 -0.9599 0.6659 -0.2057 C.ar 1 ****1 0.3332 9 N3 -2.0485 -0.0674 0.3510 N.ar 1 ****1 -0.2450 10 C7 -2.1724 -1.4815 0.4488 C.ar 1 ****1 0.0529 11 O1 0.1063 0.2805 -0.6604 O.2 1 ****1 -0.2461 12 C8 -1.1588 -2.3312 -0.0309 C.ar 1 ****1 -0.0369 13 C9 -1.2759 -3.7312 0.0199 C.ar 1 ****1 -0.0477 14 C10 -2.4109 -4.3219 0.5715 C.ar 1 ****1 0.0368 15 C11 -3.4341 -3.5014 1.0435 C.ar 1 ****1 -0.0477 16 C12 -3.3069 -2.1066 0.9887 C.ar 1 ****1 -0.0369 17 C13 -2.5226 -5.8067 0.6169 C.2 1 ****1 0.2443 18 F1 -5.3540 4.1305 1.4492 F 1 ****1 -0.2038 19 N4 -3.2920 -6.3143 1.6463 N.am 1 ****1 -0.3083 20 O2 -1.9439 -6.4994 -0.2094 O.2 1 ****1 -0.2702 21 C14 -3.4989 -7.7478 1.8351 C.3 1 ****1 0.0276 22 C15 -4.8387 -8.0050 2.5296 C.3 1 ****1 -0.0109 23 C16 -4.7627 -7.7265 4.0244 C.3 1 ****1 0.0493 24 O3 -3.7026 -8.4672 4.6220 O.3 1 ****1 -0.3796 25 C17 -2.4270 -8.0997 4.0983 C.3 1 ****1 0.0493 26 C18 -2.3463 -8.3956 2.6073 C.3 1 ****1 -0.0109 27 H -5.8953 1.6846 1.9841 H 1 ****1 0.0859 28 H -2.9707 4.2154 0.3595 H 1 ****1 0.0668 29 H -0.7563 2.7717 -0.4801 H 1 ****1 0.1705 30 H -0.3040 -1.9145 -0.4318 H 1 ****1 0.0638 31 H -0.5180 -4.3240 -0.3531 H 1 ****1 0.0626 32 H -4.2904 -3.9233 1.4357 H 1 ****1 0.0626 33 H -4.0722 -1.5205 1.3571 H 1 ****1 0.0638 34 H -3.7162 -5.6870 2.2754 H 1 ****1 0.1493 35 H -3.5214 -8.2036 0.8672 H 1 ****1 0.0500 36 H -5.1150 -9.0281 2.3814 H 1 ****1 0.0305 37 H -5.5660 -7.3452 2.1047 H 1 ****1 0.0305 38 H -5.6884 -8.0075 4.4815 H 1 ****1 0.0560 39 H -4.5778 -6.6828 4.1707 H 1 ****1 0.0560 40 H -1.6664 -8.6543 4.6072 H 1 ****1 0.0560 41 H -2.2863 -7.0495 4.2466 H 1 ****1 0.0560 42 H -2.3844 -9.4550 2.4619 H 1 ****1 0.0305 43 H -1.4284 -7.9890 2.2371 H 1 ****1 0.0305 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 am 22 17 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 3 28 1 32 7 29 1 33 12 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 19 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 @MOLECULE DC-LH-0000217 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.7205 1.3406 1.1944 C.ar 1 ****1 0.0652 2 C2 -4.1272 2.6002 1.1207 C.ar 1 ****1 0.1435 3 C3 -2.7896 2.7132 0.7680 C.ar 1 ****1 0.0021 4 C4 -2.1379 1.5276 0.5091 C.ar 1 ****1 0.0893 5 C5 -2.7826 0.2938 0.5936 C.ar 1 ****1 0.1657 6 N1 -4.0733 0.1725 0.9367 N.ar 1 ****1 -0.2326 7 N2 -0.8219 1.3315 0.1248 N.ar 1 ****1 -0.3043 8 C6 -0.6000 -0.0443 -0.0528 C.ar 1 ****1 0.3332 9 N3 -1.8331 -0.7036 0.2460 N.ar 1 ****1 -0.2450 10 C7 -2.1086 -2.0961 0.1513 C.ar 1 ****1 0.0529 11 O1 0.4712 -0.4911 -0.4064 O.2 1 ****1 -0.2461 12 C8 -1.1066 -2.9989 -0.2514 C.ar 1 ****1 -0.0369 13 C9 -1.3641 -4.3697 -0.4245 C.ar 1 ****1 -0.0477 14 C10 -2.6413 -4.8753 -0.1891 C.ar 1 ****1 0.0368 15 C11 -3.6356 -4.0109 0.2633 C.ar 1 ****1 -0.0477 16 C12 -3.3700 -2.6446 0.4265 C.ar 1 ****1 -0.0369 17 C13 -2.9897 -6.3093 -0.3800 C.2 1 ****1 0.2443 18 F1 -4.8445 3.6990 1.3861 F 1 ****1 -0.2038 19 N4 -2.3142 -6.9765 -1.3820 N.am 1 ****1 -0.3090 20 O2 -3.8602 -6.8222 0.3119 O.2 1 ****1 -0.2702 21 C14 -2.6253 -8.3599 -1.7179 C.3 1 ****1 0.0178 22 C15 -3.7530 -8.4543 -2.7449 C.3 1 ****1 -0.0469 23 C16 -1.3736 -9.0582 -2.2351 C.3 1 ****1 -0.0469 24 H -5.7160 1.2914 1.4619 H 1 ****1 0.0859 25 H -2.3139 3.6268 0.7038 H 1 ****1 0.0668 26 H -0.1512 2.0408 -0.0031 H 1 ****1 0.1705 27 H -0.1534 -2.6433 -0.4250 H 1 ****1 0.0638 28 H -0.6067 -5.0024 -0.7262 H 1 ****1 0.0626 29 H -4.5749 -4.3794 0.4799 H 1 ****1 0.0626 30 H -4.1244 -2.0238 0.7589 H 1 ****1 0.0638 31 H -1.6067 -6.5074 -1.8806 H 1 ****1 0.1493 32 H -2.9636 -8.8490 -0.8283 H 1 ****1 0.0493 33 H -3.4504 -7.9740 -3.6519 H 1 ****1 0.0247 34 H -4.6271 -7.9717 -2.3602 H 1 ****1 0.0247 35 H -3.9710 -9.4832 -2.9417 H 1 ****1 0.0247 36 H -1.0345 -8.5698 -3.1247 H 1 ****1 0.0247 37 H -1.6003 -10.0808 -2.4540 H 1 ****1 0.0247 38 H -0.6070 -9.0144 -1.4899 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 am 22 17 20 2 23 19 21 1 24 21 22 1 25 23 21 1 26 1 24 1 27 3 25 1 28 7 26 1 29 12 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 19 31 1 34 21 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 @MOLECULE DC-LH-0000218 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.4557 1.8855 -3.3658 C.ar 1 ****1 0.0652 2 C2 -3.4284 3.2459 -3.0535 C.ar 1 ****1 0.1435 3 C3 -2.9088 3.6683 -1.8370 C.ar 1 ****1 0.0021 4 C4 -2.4545 2.6733 -1.0044 C.ar 1 ****1 0.0893 5 C5 -2.5271 1.3264 -1.3624 C.ar 1 ****1 0.1657 6 N1 -3.0080 0.9037 -2.5424 N.ar 1 ****1 -0.2326 7 N2 -1.8889 2.7791 0.2560 N.ar 1 ****1 -0.3043 8 C6 -1.6032 1.4885 0.7250 C.ar 1 ****1 0.3332 9 N3 -2.0064 0.5748 -0.2884 N.ar 1 ****1 -0.2450 10 C7 -2.0000 -0.8403 -0.2174 C.ar 1 ****1 0.0529 11 O1 -1.1223 1.2802 1.8376 O.2 1 ****1 -0.2461 12 C8 -1.2828 -1.4821 0.7985 C.ar 1 ****1 -0.0369 13 C9 -1.3682 -2.8659 0.9934 C.ar 1 ****1 -0.0477 14 C10 -2.0853 -3.6730 0.1097 C.ar 1 ****1 0.0370 15 C11 -2.7842 -3.0544 -0.9289 C.ar 1 ****1 -0.0477 16 C12 -2.7468 -1.6581 -1.0816 C.ar 1 ****1 -0.0369 17 C13 -2.2092 -5.1534 0.2922 C.2 1 ****1 0.2466 18 F1 -3.9040 4.1429 -3.9255 F 1 ****1 -0.2038 19 N4 -1.1351 -5.8981 0.8276 N.am 1 ****1 -0.2975 20 O2 -3.2746 -5.6773 -0.0350 O.2 1 ****1 -0.2700 21 C14 -1.3649 -7.3467 0.9530 C.3 1 ****1 0.0150 22 C15 -0.3328 -8.0514 1.8359 C.3 1 ****1 -0.0371 23 C16 1.0826 -7.6985 1.3974 C.3 1 ****1 -0.0502 24 C17 1.2561 -6.1916 1.4632 C.3 1 ****1 -0.0371 25 C18 0.2488 -5.4975 0.5604 C.3 1 ****1 0.0150 26 H -3.8412 1.6084 -4.2821 H 1 ****1 0.0859 27 H -2.8664 4.6655 -1.5748 H 1 ****1 0.0668 28 H -1.7166 3.6186 0.7406 H 1 ****1 0.1705 29 H -0.6767 -0.9224 1.4184 H 1 ****1 0.0638 30 H -0.8935 -3.2953 1.8029 H 1 ****1 0.0626 31 H -3.3324 -3.6273 -1.5894 H 1 ****1 0.0626 32 H -3.2819 -1.2220 -1.8488 H 1 ****1 0.0638 33 H -1.3291 -7.7817 -0.0239 H 1 ****1 0.0464 34 H -2.3197 -7.4760 1.4185 H 1 ****1 0.0464 35 H -0.4702 -9.1098 1.7602 H 1 ****1 0.0280 36 H -0.4693 -7.7303 2.8474 H 1 ****1 0.0280 37 H 1.2424 -8.0350 0.3943 H 1 ****1 0.0266 38 H 1.7914 -8.1737 2.0429 H 1 ****1 0.0266 39 H 2.2461 -5.9374 1.1466 H 1 ****1 0.0280 40 H 1.0959 -5.8694 2.4709 H 1 ****1 0.0280 41 H 0.4820 -5.7359 -0.4564 H 1 ****1 0.0464 42 H 0.3194 -4.4472 0.7521 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 am 22 17 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 19 1 29 1 26 1 30 3 27 1 31 7 28 1 32 12 29 1 33 13 30 1 34 15 31 1 35 16 32 1 36 21 33 1 37 21 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 @MOLECULE DC-LH-0000219 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.6984 0.7615 2.8428 C.ar 1 ****1 0.0652 2 C2 -4.3719 2.1142 2.9632 C.ar 1 ****1 0.1435 3 C3 -3.3532 2.6514 2.1881 C.ar 1 ****1 0.0021 4 C4 -2.7312 1.7762 1.3289 C.ar 1 ****1 0.0893 5 C5 -3.1120 0.4354 1.2384 C.ar 1 ****1 0.1657 6 N1 -4.0843 -0.1027 1.9918 N.ar 1 ****1 -0.2326 7 N2 -1.6784 2.0095 0.4612 N.ar 1 ****1 -0.3043 8 C6 -1.3608 0.8081 -0.1930 C.ar 1 ****1 0.3332 9 N3 -2.2673 -0.1772 0.2869 N.ar 1 ****1 -0.2450 10 C7 -2.3096 -1.5468 -0.0677 C.ar 1 ****1 0.0529 11 O1 -0.4667 0.7198 -1.0257 O.2 1 ****1 -0.2461 12 C8 -1.2051 -2.1492 -0.6835 C.ar 1 ****1 -0.0369 13 C9 -1.1922 -3.5158 -1.0050 C.ar 1 ****1 -0.0477 14 C10 -2.3076 -4.3177 -0.7732 C.ar 1 ****1 0.0370 15 C11 -3.4212 -3.7236 -0.1675 C.ar 1 ****1 -0.0477 16 C12 -3.4199 -2.3636 0.1816 C.ar 1 ****1 -0.0369 17 C13 -2.3587 -5.7916 -1.0200 C.2 1 ****1 0.2466 18 F1 -5.0367 2.8918 3.8262 F 1 ****1 -0.2038 19 O2 -3.1079 -6.4574 -0.3011 O.2 1 ****1 -0.2700 20 N4 -1.6022 -6.3996 -2.0103 N.am 1 ****1 -0.2975 21 C14 -0.7985 -5.8060 -3.0701 C.3 1 ****1 0.0150 22 C15 -0.4558 -6.9597 -4.0056 C.3 1 ****1 -0.0357 23 C16 -0.4873 -8.1674 -3.0793 C.3 1 ****1 -0.0357 24 C17 -1.6553 -7.8456 -2.1625 C.3 1 ****1 0.0150 25 H -5.4561 0.3938 3.4393 H 1 ****1 0.0859 26 H -3.0801 3.6445 2.2525 H 1 ****1 0.0668 27 H -1.2272 2.8739 0.3253 H 1 ****1 0.1705 28 H -0.3786 -1.5730 -0.9070 H 1 ****1 0.0638 29 H -0.3439 -3.9325 -1.4193 H 1 ****1 0.0626 30 H -4.2581 -4.2955 0.0259 H 1 ****1 0.0626 31 H -4.2550 -1.9571 0.6314 H 1 ****1 0.0638 32 H 0.0927 -5.3723 -2.6670 H 1 ****1 0.0465 33 H -1.3212 -5.0219 -3.5769 H 1 ****1 0.0465 34 H 0.5148 -6.8305 -4.4371 H 1 ****1 0.0281 35 H -1.1260 -7.0452 -4.8353 H 1 ****1 0.0281 36 H 0.4251 -8.2557 -2.5273 H 1 ****1 0.0281 37 H -0.5929 -9.0989 -3.5950 H 1 ****1 0.0281 38 H -1.5398 -8.3313 -1.2160 H 1 ****1 0.0465 39 H -2.5911 -8.1819 -2.5576 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 2 22 17 20 am 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 20 1 28 1 25 1 29 3 26 1 30 7 27 1 31 12 28 1 32 13 29 1 33 15 30 1 34 16 31 1 35 21 32 1 36 21 33 1 37 22 34 1 38 22 35 1 39 23 36 1 40 23 37 1 41 24 38 1 42 24 39 1 @MOLECULE DC-LH-0000220 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.5443 1.7376 -1.2094 C.ar 1 ****1 0.0652 2 C2 -2.8498 2.8889 -0.8391 C.ar 1 ****1 0.1435 3 C3 -1.7038 2.7908 -0.0570 C.ar 1 ****1 0.0021 4 C4 -1.3361 1.5136 0.3066 C.ar 1 ****1 0.0893 5 C5 -2.0800 0.4066 -0.0839 C.ar 1 ****1 0.1657 6 N1 -3.1786 0.4809 -0.8523 N.ar 1 ****1 -0.2326 7 N2 -0.2396 1.0903 1.0500 N.ar 1 ****1 -0.3043 8 C6 -0.2639 -0.3108 1.1336 C.ar 1 ****1 0.3332 9 N3 -1.4290 -0.7397 0.4327 N.ar 1 ****1 -0.2450 10 C7 -1.8939 -2.0606 0.2493 C.ar 1 ****1 0.0529 11 O1 0.5818 -0.9673 1.7331 O.2 1 ****1 -0.2461 12 C8 -1.0276 -3.1476 0.4338 C.ar 1 ****1 -0.0369 13 C9 -1.4739 -4.4651 0.2696 C.ar 1 ****1 -0.0477 14 C10 -2.7859 -4.7221 -0.1316 C.ar 1 ****1 0.0370 15 C11 -3.6709 -3.6543 -0.2740 C.ar 1 ****1 -0.0477 16 C12 -3.2257 -2.3437 -0.0871 C.ar 1 ****1 -0.0369 17 C13 -3.3165 -6.0958 -0.3160 C.2 1 ****1 0.2467 18 F1 -3.2814 4.0898 -1.2442 F 1 ****1 -0.2038 19 O2 -4.4635 -6.3116 0.0754 O.2 1 ****1 -0.2700 20 N4 -2.5288 -7.0859 -0.8926 N.am 1 ****1 -0.2932 21 C14 -3.0851 -8.4359 -1.0029 C.3 1 ****1 0.0385 22 C15 -1.9961 -9.4980 -0.8057 C.3 1 ****1 0.0635 23 O3 -0.8530 -9.2668 -1.6471 O.3 1 ****1 -0.3767 24 C16 -0.3068 -7.9577 -1.4198 C.3 1 ****1 0.0635 25 C17 -1.3502 -6.8870 -1.7454 C.3 1 ****1 0.0385 26 H -4.3892 1.8486 -1.7915 H 1 ****1 0.0859 27 H -1.1637 3.6212 0.2323 H 1 ****1 0.0668 28 H 0.4416 1.6768 1.4516 H 1 ****1 0.1705 29 H -0.0444 -2.9740 0.6951 H 1 ****1 0.0638 30 H -0.8286 -5.2508 0.4464 H 1 ****1 0.0626 31 H -4.6576 -3.8327 -0.5182 H 1 ****1 0.0626 32 H -3.8930 -1.5645 -0.1993 H 1 ****1 0.0638 33 H -3.5200 -8.5569 -1.9730 H 1 ****1 0.0487 34 H -3.8258 -8.5622 -0.2412 H 1 ****1 0.0487 35 H -2.4059 -10.4588 -1.0375 H 1 ****1 0.0575 36 H -1.6700 -9.4489 0.2122 H 1 ****1 0.0575 37 H 0.5500 -7.8185 -2.0455 H 1 ****1 0.0575 38 H -0.0254 -7.8702 -0.3911 H 1 ****1 0.0575 39 H -1.6351 -6.9661 -2.7737 H 1 ****1 0.0487 40 H -0.9369 -5.9164 -1.5666 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 2 22 17 20 am 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 20 1 29 1 26 1 30 3 27 1 31 7 28 1 32 12 29 1 33 13 30 1 34 15 31 1 35 16 32 1 36 21 33 1 37 21 34 1 38 22 35 1 39 22 36 1 40 24 37 1 41 24 38 1 42 25 39 1 43 25 40 1 @MOLECULE DC-LH-0000221 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.9672 1.9798 -0.5136 C.ar 1 ****1 0.0652 2 C2 -3.2147 3.1217 -0.2402 C.ar 1 ****1 0.1435 3 C3 -1.8869 3.0036 0.1502 C.ar 1 ****1 0.0021 4 C4 -1.4096 1.7134 0.2423 C.ar 1 ****1 0.0893 5 C5 -2.2133 0.6110 -0.0228 C.ar 1 ****1 0.1657 6 N1 -3.4942 0.7092 -0.4176 N.ar 1 ****1 -0.2326 7 N2 -0.1275 1.2785 0.5748 N.ar 1 ****1 -0.3043 8 C6 -0.0908 -0.1267 0.5174 C.ar 1 ****1 0.3332 9 N3 -1.4093 -0.5481 0.1546 N.ar 1 ****1 -0.2450 10 C7 -1.8736 -1.8740 -0.0061 C.ar 1 ****1 0.0529 11 O1 0.9131 -0.7829 0.7643 O.2 1 ****1 -0.2461 12 C8 -0.9520 -2.9270 -0.1281 C.ar 1 ****1 -0.0369 13 C9 -1.3748 -4.2547 -0.2661 C.ar 1 ****1 -0.0477 14 C10 -2.7336 -4.5569 -0.3499 C.ar 1 ****1 0.0370 15 C11 -3.6647 -3.5309 -0.1885 C.ar 1 ****1 -0.0477 16 C12 -3.2352 -2.2092 -0.0170 C.ar 1 ****1 -0.0369 17 C13 -3.2292 -5.9484 -0.5138 C.2 1 ****1 0.2470 18 F1 -3.7679 4.3358 -0.3592 F 1 ****1 -0.2038 19 O2 -4.2548 -6.2623 0.0891 O.2 1 ****1 -0.2700 20 N4 -2.5205 -6.8518 -1.3089 N.am 1 ****1 -0.2874 21 C14 -3.0284 -8.2263 -1.3549 C.3 1 ****1 0.0552 22 C15 -1.9498 -9.2461 -1.7772 C.3 1 ****1 -0.0159 23 N5 -1.1521 -8.8751 -2.9673 N.4 1 ****1 0.2353 24 C16 -0.6467 -7.4976 -2.8015 C.3 1 ****1 -0.0159 25 C17 -1.7419 -6.4617 -2.4921 C.3 1 ****1 0.0552 26 C18 -1.9261 -9.0147 -4.1999 C.3 1 ****1 -0.0430 27 H -4.9479 2.1080 -0.8082 H 1 ****1 0.0859 28 H -1.2979 3.8254 0.3572 H 1 ****1 0.0668 29 H 0.6302 1.8609 0.8116 H 1 ****1 0.1705 30 H 0.0584 -2.7176 -0.1156 H 1 ****1 0.0638 31 H -0.6769 -5.0139 -0.3062 H 1 ****1 0.0626 32 H -4.6738 -3.7467 -0.1955 H 1 ****1 0.0626 33 H -3.9381 -1.4634 0.1043 H 1 ****1 0.0638 34 H -3.8345 -8.2700 -2.0572 H 1 ****1 0.0517 35 H -3.3492 -8.4854 -0.3676 H 1 ****1 0.0517 36 H -2.4382 -10.1753 -1.9845 H 1 ****1 0.0830 37 H -1.2571 -9.2944 -0.9632 H 1 ****1 0.0830 38 H -0.3612 -9.5142 -3.0472 H 1 ****1 0.2032 39 H -0.1560 -7.2081 -3.7072 H 1 ****1 0.0830 40 H 0.0144 -7.5097 -1.9602 H 1 ****1 0.0830 41 H -2.3988 -6.3860 -3.3332 H 1 ****1 0.0517 42 H -1.2729 -5.5204 -2.2948 H 1 ****1 0.0517 43 H -2.7724 -8.3609 -4.1657 H 1 ****1 0.0778 44 H -2.2607 -10.0263 -4.2983 H 1 ****1 0.0778 45 H -1.3116 -8.7593 -5.0378 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 17 19 2 22 17 20 am 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 1 28 24 25 1 29 25 20 1 30 1 27 1 31 3 28 1 32 7 29 1 33 12 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @MOLECULE DC-LH-0000222 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2575 -0.3568 0.3149 C.ar 1 ****1 0.0389 2 C2 2.1007 1.0329 0.2743 C.ar 1 ****1 0.0175 3 C3 0.8164 1.5643 0.1295 C.ar 1 ****1 -0.0244 4 C4 -0.2120 0.6523 0.0318 C.ar 1 ****1 0.0872 5 C5 0.0118 -0.7225 0.0784 C.ar 1 ****1 0.1656 6 N1 1.2361 -1.2501 0.2205 N.ar 1 ****1 -0.2348 7 N2 -1.5653 0.8852 -0.1306 N.ar 1 ****1 -0.3043 8 C6 -2.2328 -0.3505 -0.1970 C.ar 1 ****1 0.3332 9 N3 -1.2413 -1.3666 -0.0610 N.ar 1 ****1 -0.2450 10 C7 -1.4384 -2.7759 -0.0780 C.ar 1 ****1 0.0531 11 O1 -3.4413 -0.4352 -0.3475 O.2 1 ****1 -0.2461 12 C8 -2.7244 -3.3186 -0.2590 C.ar 1 ****1 -0.0349 13 C9 -2.9426 -4.7033 -0.2919 C.ar 1 ****1 -0.0245 14 C10 -1.8747 -5.5715 -0.1416 C.ar 1 ****1 0.1235 15 C11 -0.5961 -5.0795 0.0453 C.ar 1 ****1 -0.0245 16 C12 -0.3844 -3.6954 0.0780 C.ar 1 ****1 -0.0349 17 F1 -2.0788 -6.8941 -0.1766 F 1 ****1 -0.2055 18 C13 3.3143 1.8621 0.3803 C.2 1 ****1 0.0732 19 O2 3.0463 3.1774 0.3273 O.co2 1 ****1 -0.5446 20 O3 4.4487 1.4437 0.5002 O.co2 1 ****1 -0.5446 21 H 3.2136 -0.7296 0.4239 H 1 ****1 0.0837 22 H 0.6477 2.5819 0.0975 H 1 ****1 0.0646 23 H -1.9914 1.7708 -0.1901 H 1 ****1 0.1705 24 H -3.5278 -2.6805 -0.3703 H 1 ****1 0.0639 25 H -3.8961 -5.0741 -0.4277 H 1 ****1 0.0647 26 H 0.1979 -5.7286 0.1601 H 1 ****1 0.0647 27 H 0.5735 -3.3390 0.2208 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 ar 22 18 20 ar 23 1 21 1 24 3 22 1 25 7 23 1 26 12 24 1 27 13 25 1 28 15 26 1 29 16 27 1 @MOLECULE DC-LH-0000223 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9308 -0.5013 0.0232 C.ar 1 ****1 0.0421 2 C2 1.8584 0.8959 -0.0593 C.ar 1 ****1 0.0568 3 C3 0.6018 1.5015 -0.1195 C.ar 1 ****1 -0.0211 4 C4 -0.4833 0.6536 -0.0780 C.ar 1 ****1 0.0873 5 C5 -0.3459 -0.7315 0.0122 C.ar 1 ****1 0.1656 6 N1 0.8509 -1.3325 0.0705 N.ar 1 ****1 -0.2347 7 N2 -1.8263 0.9755 -0.1259 N.ar 1 ****1 -0.3043 8 C6 -2.5767 -0.2093 -0.0669 C.ar 1 ****1 0.3332 9 N3 -1.6488 -1.2886 0.0164 N.ar 1 ****1 -0.2450 10 C7 -1.9516 -2.6781 0.0685 C.ar 1 ****1 0.0531 11 O1 -3.7979 -0.2079 -0.0922 O.2 1 ****1 -0.2461 12 C8 -3.2900 -3.1168 0.0725 C.ar 1 ****1 -0.0349 13 C9 -3.6230 -4.4775 0.1096 C.ar 1 ****1 -0.0245 14 C10 -2.6179 -5.4277 0.1454 C.ar 1 ****1 0.1235 15 C11 -1.2896 -5.0397 0.1467 C.ar 1 ****1 -0.0245 16 C12 -0.9623 -3.6770 0.1089 C.ar 1 ****1 -0.0349 17 F1 -2.9318 -6.7287 0.1779 F 1 ****1 -0.2055 18 C13 3.1209 1.6642 -0.1329 C.2 1 ****1 0.2454 19 N4 3.0822 2.9604 0.3366 N.am 1 ****1 -0.3144 20 O2 4.1295 1.1317 -0.5792 O.2 1 ****1 -0.2702 21 C14 4.2730 3.7745 0.3315 C.3 1 ****1 0.0004 22 H 2.8683 -0.9318 0.0501 H 1 ****1 0.0838 23 H 0.4921 2.5252 -0.1910 H 1 ****1 0.0647 24 H -2.1959 1.8857 -0.1908 H 1 ****1 0.1705 25 H -4.0471 -2.4161 0.0473 H 1 ****1 0.0639 26 H -4.6129 -4.7693 0.1101 H 1 ****1 0.0647 27 H -0.5424 -5.7510 0.1754 H 1 ****1 0.0647 28 H 0.0316 -3.3993 0.1107 H 1 ****1 0.0639 29 H 2.2367 3.3324 0.6773 H 1 ****1 0.1487 30 H 5.0889 3.2105 -0.0701 H 1 ****1 0.0426 31 H 4.5047 4.0738 1.3323 H 1 ****1 0.0426 32 H 4.1088 4.6429 -0.2716 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 1 22 1 25 3 23 1 26 7 24 1 27 12 25 1 28 13 26 1 29 15 27 1 30 16 28 1 31 19 29 1 32 21 30 1 33 21 31 1 34 21 32 1 @MOLECULE DC-LH-0000224 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7849 -0.6355 -0.0697 C.ar 1 ****1 0.0421 2 C2 1.6245 0.7517 -0.1884 C.ar 1 ****1 0.0568 3 C3 0.3312 1.2759 -0.2490 C.ar 1 ****1 -0.0211 4 C4 -0.6982 0.3607 -0.2105 C.ar 1 ****1 0.0873 5 C5 -0.4708 -1.0106 -0.1051 C.ar 1 ****1 0.1656 6 N1 0.7611 -1.5325 -0.0339 N.ar 1 ****1 -0.2347 7 N2 -2.0599 0.5921 -0.2627 N.ar 1 ****1 -0.3043 8 C6 -2.7315 -0.6408 -0.1955 C.ar 1 ****1 0.3332 9 N3 -1.7324 -1.6532 -0.0904 N.ar 1 ****1 -0.2450 10 C7 -1.9357 -3.0576 0.0129 C.ar 1 ****1 0.0531 11 O1 -3.9476 -0.7237 -0.2311 O.2 1 ****1 -0.2461 12 C8 -3.2372 -3.5938 0.0199 C.ar 1 ****1 -0.0349 13 C9 -3.4667 -4.9734 0.1148 C.ar 1 ****1 -0.0245 14 C10 -2.3938 -5.8432 0.2062 C.ar 1 ****1 0.1235 15 C11 -1.0989 -5.3571 0.2079 C.ar 1 ****1 -0.0245 16 C12 -0.8757 -3.9774 0.1129 C.ar 1 ****1 -0.0349 17 F1 -2.6090 -7.1616 0.2934 F 1 ****1 -0.2055 18 C13 2.8416 1.5929 -0.2087 C.2 1 ****1 0.2456 19 N4 2.7377 2.8221 -0.8268 N.am 1 ****1 -0.3116 20 O2 3.8757 1.1685 0.2926 O.2 1 ****1 -0.2701 21 C14 3.8827 3.7047 -0.9284 C.3 1 ****1 0.0091 22 C15 4.6933 3.4356 -2.1831 C.3 1 ****1 -0.0495 23 H 2.7470 -1.0031 -0.0049 H 1 ****1 0.0838 24 H 0.1566 2.2906 -0.3186 H 1 ****1 0.0647 25 H -2.4889 1.4753 -0.3350 H 1 ****1 0.1705 26 H -4.0442 -2.9540 -0.0466 H 1 ****1 0.0639 27 H -4.4317 -5.3391 0.1165 H 1 ****1 0.0647 28 H -0.3010 -6.0077 0.2789 H 1 ****1 0.0647 29 H 0.0944 -3.6254 0.1164 H 1 ****1 0.0639 30 H 1.8732 3.1037 -1.2044 H 1 ****1 0.1490 31 H 4.5093 3.5586 -0.0735 H 1 ****1 0.0459 32 H 3.5231 4.7114 -0.9746 H 1 ****1 0.0459 33 H 5.0644 2.4323 -2.1597 H 1 ****1 0.0245 34 H 5.5153 4.1190 -2.2301 H 1 ****1 0.0245 35 H 4.0716 3.5658 -3.0442 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 1 23 1 26 3 24 1 27 7 25 1 28 12 26 1 29 13 27 1 30 15 28 1 31 16 29 1 32 19 30 1 33 21 31 1 34 21 32 1 35 22 33 1 36 22 34 1 37 22 35 1 @MOLECULE DC-LH-0000225 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1827 -0.4315 -0.0121 C.ar 1 ****1 0.0421 2 C2 0.7427 0.8882 0.1615 C.ar 1 ****1 0.0568 3 C3 -0.6298 1.1097 0.3332 C.ar 1 ****1 -0.0211 4 C4 -1.4452 0.0057 0.3074 C.ar 1 ****1 0.0873 5 C5 -0.9399 -1.2776 0.1348 C.ar 1 ****1 0.1656 6 N1 0.3669 -1.5207 -0.0246 N.ar 1 ****1 -0.2347 7 N2 -2.8170 -0.0523 0.4485 N.ar 1 ****1 -0.3043 8 C6 -3.2210 -1.4012 0.3781 C.ar 1 ****1 0.3332 9 N3 -2.0333 -2.1725 0.1840 N.ar 1 ****1 -0.2450 10 C7 -1.9224 -3.5844 0.1081 C.ar 1 ****1 0.0531 11 O1 -4.3838 -1.7413 0.4774 O.2 1 ****1 -0.2461 12 C8 -3.0536 -4.4029 0.2658 C.ar 1 ****1 -0.0349 13 C9 -2.9553 -5.8006 0.2358 C.ar 1 ****1 -0.0245 14 C10 -1.7218 -6.4014 0.0430 C.ar 1 ****1 0.1235 15 C11 -0.5883 -5.6310 -0.1322 C.ar 1 ****1 -0.0245 16 C12 -0.6930 -4.2370 -0.1049 C.ar 1 ****1 -0.0349 17 F1 -1.6242 -7.7362 0.0253 F 1 ****1 -0.2055 18 C13 1.7487 1.9853 0.1679 C.2 1 ****1 0.2456 19 N4 1.2679 3.2597 0.3567 N.am 1 ****1 -0.3110 20 O2 2.9383 1.7233 0.0108 O.2 1 ****1 -0.2701 21 C14 2.1153 4.4244 0.3330 C.3 1 ****1 0.0147 22 C15 1.5123 5.4662 1.2233 C.3 1 ****1 -0.0254 23 C16 0.1561 6.0676 0.9269 C.3 1 ****1 -0.0485 24 C17 1.3969 6.9005 0.7723 C.3 1 ****1 -0.0485 25 H 2.1949 -0.5878 -0.1391 H 1 ****1 0.0838 26 H -1.0103 2.0588 0.4726 H 1 ****1 0.0647 27 H -3.4141 0.7199 0.5769 H 1 ****1 0.1705 28 H -3.9774 -3.9651 0.4068 H 1 ****1 0.0639 29 H -3.7999 -6.3810 0.3571 H 1 ****1 0.0647 30 H 0.3283 -6.0809 -0.2821 H 1 ****1 0.0647 31 H 0.1571 -3.6689 -0.2452 H 1 ****1 0.0639 32 H 0.3038 3.3813 0.5147 H 1 ****1 0.1490 33 H 2.1855 4.7998 -0.6665 H 1 ****1 0.0465 34 H 3.0969 4.1716 0.6757 H 1 ****1 0.0465 35 H 1.9505 4.9646 2.0607 H 1 ****1 0.0316 36 H -0.5265 6.2679 1.7261 H 1 ****1 0.0269 37 H -0.6644 5.8073 0.2913 H 1 ****1 0.0269 38 H 1.5963 7.6947 1.4611 H 1 ****1 0.0269 39 H 1.8235 7.4790 -0.0203 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 22 1 28 1 25 1 29 3 26 1 30 7 27 1 31 12 28 1 32 13 29 1 33 15 30 1 34 16 31 1 35 19 32 1 36 21 33 1 37 21 34 1 38 22 35 1 39 23 36 1 40 23 37 1 41 24 38 1 42 24 39 1 @MOLECULE DC-LH-0000226 36 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8066 -0.6388 -0.0571 C.ar 1 ****1 0.0421 2 C2 1.6481 0.7508 -0.0869 C.ar 1 ****1 0.0568 3 C3 0.3552 1.2839 -0.1029 C.ar 1 ****1 -0.0211 4 C4 -0.6784 0.3754 -0.1283 C.ar 1 ****1 0.0873 5 C5 -0.4532 -0.9987 -0.1243 C.ar 1 ****1 0.1656 6 N1 0.7778 -1.5282 -0.0844 N.ar 1 ****1 -0.2347 7 N2 -2.0397 0.6140 -0.1534 N.ar 1 ****1 -0.3043 8 C6 -2.7151 -0.6200 -0.1659 C.ar 1 ****1 0.3332 9 N3 -1.7155 -1.6383 -0.1515 N.ar 1 ****1 -0.2450 10 C7 -1.9151 -3.0457 -0.1290 C.ar 1 ****1 0.0531 11 O1 -3.9307 -0.6994 -0.1831 O.2 1 ****1 -0.2461 12 C8 -3.2137 -3.5866 -0.1052 C.ar 1 ****1 -0.0349 13 C9 -3.4332 -4.9702 -0.0515 C.ar 1 ****1 -0.0245 14 C10 -2.3539 -5.8377 -0.0271 C.ar 1 ****1 0.1235 15 C11 -1.0621 -5.3468 -0.0639 C.ar 1 ****1 -0.0245 16 C12 -0.8493 -3.9645 -0.1173 C.ar 1 ****1 -0.0349 17 F1 -2.5599 -7.1589 0.0326 F 1 ****1 -0.2055 18 C13 2.8638 1.5939 -0.1057 C.2 1 ****1 0.2458 19 N4 2.7270 2.8129 -0.7378 N.am 1 ****1 -0.3085 20 O2 3.9049 1.1755 0.3839 O.2 1 ****1 -0.2701 21 C14 3.8088 3.7303 -0.8863 C.3 1 ****1 0.0235 22 C15 4.0904 4.7757 0.1545 C.3 1 ****1 -0.0328 23 C16 3.5022 5.1774 -1.1656 C.3 1 ****1 -0.0328 24 H 2.7670 -1.0137 -0.0115 H 1 ****1 0.0838 25 H 0.1856 2.3019 -0.0962 H 1 ****1 0.0647 26 H -2.4663 1.5012 -0.1612 H 1 ****1 0.1705 27 H -4.0249 -2.9490 -0.1278 H 1 ****1 0.0639 28 H -4.3960 -5.3412 -0.0303 H 1 ****1 0.0647 29 H -0.2597 -5.9955 -0.0521 H 1 ****1 0.0647 30 H 0.1187 -3.6083 -0.1491 H 1 ****1 0.0639 31 H 1.8460 3.0595 -1.1014 H 1 ****1 0.1493 32 H 4.3945 2.9635 -1.3487 H 1 ****1 0.0498 33 H 5.1010 5.0361 0.3907 H 1 ****1 0.0284 34 H 3.8141 4.9158 1.1787 H 1 ****1 0.0284 35 H 4.0934 5.7231 -1.8710 H 1 ****1 0.0284 36 H 2.6335 5.7213 -1.4730 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 21 1 27 1 24 1 28 3 25 1 29 7 26 1 30 12 27 1 31 13 28 1 32 15 29 1 33 16 30 1 34 19 31 1 35 21 32 1 36 22 33 1 37 22 34 1 38 23 35 1 39 23 36 1 @MOLECULE DC-LH-0000227 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7990 -0.6886 0.0641 C.ar 1 ****1 0.0421 2 C2 1.7340 0.6197 -0.4324 C.ar 1 ****1 0.0568 3 C3 0.5004 1.1183 -0.8560 C.ar 1 ****1 -0.0211 4 C4 -0.5755 0.2712 -0.7243 C.ar 1 ****1 0.0873 5 C5 -0.4502 -1.0190 -0.2126 C.ar 1 ****1 0.1656 6 N1 0.7262 -1.5215 0.1905 N.ar 1 ****1 -0.2347 7 N2 -1.8951 0.5070 -1.0559 N.ar 1 ****1 -0.3043 8 C6 -2.6458 -0.6419 -0.7620 C.ar 1 ****1 0.3332 9 N3 -1.7384 -1.6084 -0.2345 N.ar 1 ****1 -0.2450 10 C7 -2.0429 -2.9371 0.1702 C.ar 1 ****1 0.0531 11 O1 -3.8473 -0.7010 -0.9598 O.2 1 ****1 -0.2461 12 C8 -3.3596 -3.4272 0.0744 C.ar 1 ****1 -0.0349 13 C9 -3.6898 -4.7366 0.4467 C.ar 1 ****1 -0.0245 14 C10 -2.7041 -5.5811 0.9262 C.ar 1 ****1 0.1235 15 C11 -1.3985 -5.1372 1.0420 C.ar 1 ****1 -0.0245 16 C12 -1.0738 -3.8265 0.6675 C.ar 1 ****1 -0.0349 17 F1 -3.0147 -6.8345 1.2789 F 1 ****1 -0.2055 18 C13 2.9796 1.4148 -0.5168 C.2 1 ****1 0.2458 19 N4 2.8235 2.7838 -0.4621 N.am 1 ****1 -0.3085 20 O2 4.0604 0.8484 -0.6110 O.2 1 ****1 -0.2701 21 C14 3.9607 3.6779 -0.4671 C.3 1 ****1 0.0234 22 C15 4.5389 3.9141 0.9287 C.3 1 ****1 -0.0345 23 C16 5.1198 5.3299 0.8999 C.3 1 ****1 -0.0513 24 C17 4.7486 5.9200 -0.4578 C.3 1 ****1 -0.0513 25 C18 3.5794 5.0771 -0.9348 C.3 1 ****1 -0.0345 26 H 2.7222 -1.0470 0.3543 H 1 ****1 0.0838 27 H 0.4014 2.0686 -1.2459 H 1 ****1 0.0647 28 H -2.2506 1.3428 -1.4357 H 1 ****1 0.1705 29 H -4.1020 -2.8042 -0.2801 H 1 ****1 0.0639 30 H -4.6631 -5.0696 0.3639 H 1 ****1 0.0647 31 H -0.6667 -5.7692 1.4027 H 1 ****1 0.0647 32 H -0.0973 -3.5053 0.7591 H 1 ****1 0.0639 33 H 1.9156 3.1621 -0.4185 H 1 ****1 0.1493 34 H 4.6611 3.1942 -1.1155 H 1 ****1 0.0498 35 H 5.3067 3.1996 1.1406 H 1 ****1 0.0283 36 H 3.7936 3.8075 1.6890 H 1 ****1 0.0283 37 H 6.1836 5.2959 1.0104 H 1 ****1 0.0266 38 H 4.7324 5.9247 1.7006 H 1 ****1 0.0266 39 H 5.5704 5.8462 -1.1391 H 1 ****1 0.0266 40 H 4.5008 6.9590 -0.3946 H 1 ****1 0.0266 41 H 3.4856 5.1155 -2.0000 H 1 ****1 0.0283 42 H 2.6352 5.4084 -0.5559 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 21 1 29 1 26 1 30 3 27 1 31 7 28 1 32 12 29 1 33 13 30 1 34 15 31 1 35 16 32 1 36 19 33 1 37 21 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 @MOLECULE DC-LH-0000228 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8559 -0.9122 0.0788 C.ar 1 ****1 0.0421 2 C2 1.7891 0.4318 -0.3090 C.ar 1 ****1 0.0568 3 C3 0.5521 0.9649 -0.6786 C.ar 1 ****1 -0.0211 4 C4 -0.5161 0.0968 -0.6543 C.ar 1 ****1 0.0873 5 C5 -0.3823 -1.2406 -0.2831 C.ar 1 ****1 0.1656 6 N1 0.7937 -1.7687 0.0880 N.ar 1 ****1 -0.2347 7 N2 -1.8368 0.3549 -0.9658 N.ar 1 ****1 -0.3043 8 C6 -2.5781 -0.8259 -0.8035 C.ar 1 ****1 0.3332 9 N3 -1.6647 -1.8364 -0.3787 N.ar 1 ****1 -0.2450 10 C7 -1.9634 -3.2010 -0.1092 C.ar 1 ****1 0.0531 11 O1 -3.7781 -0.8742 -1.0160 O.2 1 ****1 -0.2461 12 C8 -3.2790 -3.6842 -0.2489 C.ar 1 ****1 -0.0349 13 C9 -3.6048 -5.0252 -0.0072 C.ar 1 ****1 -0.0245 14 C10 -2.6154 -5.9101 0.3829 C.ar 1 ****1 0.1235 15 C11 -1.3106 -5.4755 0.5378 C.ar 1 ****1 -0.0245 16 C12 -0.9902 -4.1327 0.2940 C.ar 1 ****1 -0.0349 17 F1 -2.9214 -7.1934 0.6105 F 1 ****1 -0.2055 18 C13 3.0256 1.2464 -0.2841 C.2 1 ****1 0.2458 19 N4 3.0840 2.2698 -1.2051 N.am 1 ****1 -0.3085 20 O2 3.9164 0.9804 0.5110 O.2 1 ****1 -0.2701 21 C14 4.2373 3.1578 -1.3234 C.3 1 ****1 0.0234 22 C15 3.7943 4.5152 -1.8852 C.3 1 ****1 -0.0345 23 C16 3.4182 4.4488 -3.3668 C.3 1 ****1 -0.0514 24 C17 4.5263 3.8233 -4.2083 C.3 1 ****1 -0.0529 25 C18 4.9575 2.4640 -3.6651 C.3 1 ****1 -0.0514 26 C19 5.3467 2.5453 -2.1893 C.3 1 ****1 -0.0345 27 H 2.7722 -1.2804 0.3786 H 1 ****1 0.0838 28 H 0.4449 1.9536 -0.9542 H 1 ****1 0.0647 29 H -2.1987 1.2239 -1.2541 H 1 ****1 0.1705 30 H -4.0245 -3.0316 -0.5376 H 1 ****1 0.0639 31 H -4.5775 -5.3512 -0.1195 H 1 ****1 0.0647 32 H -0.5758 -6.1378 0.8319 H 1 ****1 0.0647 33 H -0.0142 -3.8195 0.4135 H 1 ****1 0.0639 34 H 2.3176 2.4078 -1.8074 H 1 ****1 0.1493 35 H 4.6470 3.2990 -0.3450 H 1 ****1 0.0498 36 H 4.5971 5.2126 -1.7670 H 1 ****1 0.0283 37 H 2.9223 4.8188 -1.3445 H 1 ****1 0.0283 38 H 3.2331 5.4412 -3.7214 H 1 ****1 0.0266 39 H 2.5458 3.8364 -3.4600 H 1 ****1 0.0266 40 H 5.3717 4.4792 -4.2091 H 1 ****1 0.0265 41 H 4.1481 3.6790 -5.1988 H 1 ****1 0.0265 42 H 5.7988 2.1164 -4.2274 H 1 ****1 0.0266 43 H 4.1315 1.7900 -3.7566 H 1 ****1 0.0266 44 H 6.2257 3.1486 -2.0987 H 1 ****1 0.0283 45 H 5.5177 1.5477 -1.8421 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 3 28 1 32 7 29 1 33 12 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 19 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 @MOLECULE DC-LH-0000229 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8440 -0.9180 -0.0204 C.ar 1 ****1 0.0421 2 C2 1.7433 0.4414 -0.3401 C.ar 1 ****1 0.0568 3 C3 0.4881 0.9691 -0.6526 C.ar 1 ****1 -0.0211 4 C4 -0.5668 0.0878 -0.6332 C.ar 1 ****1 0.0873 5 C5 -0.4031 -1.2587 -0.3143 C.ar 1 ****1 0.1656 6 N1 0.7914 -1.7855 -0.0077 N.ar 1 ****1 -0.2347 7 N2 -1.8993 0.3398 -0.8934 N.ar 1 ****1 -0.3043 8 C6 -2.6216 -0.8545 -0.7371 C.ar 1 ****1 0.3332 9 N3 -1.6816 -1.8649 -0.3738 N.ar 1 ****1 -0.2450 10 C7 -1.9548 -3.2325 -0.0964 C.ar 1 ****1 0.0531 11 O1 -3.8281 -0.9115 -0.9063 O.2 1 ****1 -0.2461 12 C8 -3.2764 -3.7160 -0.1278 C.ar 1 ****1 -0.0349 13 C9 -3.5796 -5.0557 0.1485 C.ar 1 ****1 -0.0245 14 C10 -2.5610 -5.9389 0.4607 C.ar 1 ****1 0.1235 15 C11 -1.2476 -5.5056 0.4986 C.ar 1 ****1 -0.0245 16 C12 -0.9501 -4.1646 0.2212 C.ar 1 ****1 -0.0349 17 F1 -2.8472 -7.2193 0.7269 F 1 ****1 -0.2055 18 C13 2.9613 1.2856 -0.3119 C.2 1 ****1 0.2458 19 N4 2.9407 2.3696 -1.1658 N.am 1 ****1 -0.3083 20 O2 3.8939 0.9998 0.4205 O.2 1 ****1 -0.2701 21 C14 4.0560 3.3042 -1.2939 C.3 1 ****1 0.0276 22 C15 3.5380 4.6766 -1.7330 C.3 1 ****1 -0.0109 23 C16 3.1435 4.6815 -3.2055 C.3 1 ****1 0.0493 24 O3 4.2156 4.2241 -4.0248 O.3 1 ****1 -0.3796 25 C17 4.6156 2.8899 -3.7131 C.3 1 ****1 0.0493 26 C18 5.1148 2.8006 -2.2777 C.3 1 ****1 -0.0109 27 H 2.7764 -1.2882 0.2216 H 1 ****1 0.0838 28 H 0.3597 1.9663 -0.8853 H 1 ****1 0.0647 29 H -2.2798 1.2118 -1.1464 H 1 ****1 0.1705 30 H -4.0432 -3.0657 -0.3609 H 1 ****1 0.0639 31 H -4.5581 -5.3824 0.1192 H 1 ****1 0.0647 32 H -0.4902 -6.1672 0.7302 H 1 ****1 0.0647 33 H 0.0331 -3.8523 0.2506 H 1 ****1 0.0639 34 H 2.1369 2.5200 -1.7140 H 1 ****1 0.1493 35 H 4.5231 3.3868 -0.3348 H 1 ****1 0.0500 36 H 4.3068 5.4043 -1.5769 H 1 ****1 0.0305 37 H 2.6695 4.9084 -1.1526 H 1 ****1 0.0305 38 H 2.8835 5.6784 -3.4944 H 1 ****1 0.0560 39 H 2.3104 4.0229 -3.3365 H 1 ****1 0.0560 40 H 5.4006 2.5941 -4.3773 H 1 ****1 0.0560 41 H 3.7713 2.2421 -3.8251 H 1 ****1 0.0560 42 H 5.9974 3.3970 -2.1769 H 1 ****1 0.0305 43 H 5.3262 1.7757 -2.0545 H 1 ****1 0.0305 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 3 28 1 32 7 29 1 33 12 30 1 34 13 31 1 35 15 32 1 36 16 33 1 37 19 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 @MOLECULE DC-LH-0000230 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6680 -0.3907 -0.0675 C.ar 1 ****1 0.0422 2 C2 1.4749 0.9666 0.2499 C.ar 1 ****1 0.0570 3 C3 0.1724 1.3932 0.5063 C.ar 1 ****1 -0.0211 4 C4 -0.8293 0.4594 0.3500 C.ar 1 ****1 0.0873 5 C5 -0.5651 -0.8640 0.0067 C.ar 1 ****1 0.1656 6 N1 0.6770 -1.3221 -0.1907 N.ar 1 ****1 -0.2347 7 N2 -2.1941 0.6281 0.5027 N.ar 1 ****1 -0.3043 8 C6 -2.8261 -0.6017 0.2636 C.ar 1 ****1 0.3332 9 N3 -1.8041 -1.5444 -0.0311 N.ar 1 ****1 -0.2450 10 C7 -1.9630 -2.9325 -0.2678 C.ar 1 ****1 0.0531 11 O1 -4.0419 -0.7387 0.3007 O.2 1 ****1 -0.2461 12 C8 -3.1635 -3.5777 0.0827 C.ar 1 ****1 -0.0349 13 C9 -3.3403 -4.9523 -0.1148 C.ar 1 ****1 -0.0245 14 C10 -2.3206 -5.6991 -0.6814 C.ar 1 ****1 0.1235 15 C11 -1.1301 -5.0958 -1.0524 C.ar 1 ****1 -0.0245 16 C12 -0.9532 -3.7225 -0.8435 C.ar 1 ****1 -0.0349 17 F1 -2.4869 -7.0138 -0.8728 F 1 ****1 -0.2055 18 C13 2.6883 1.8188 0.3446 C.2 1 ****1 0.2481 19 N4 2.6472 3.1816 0.0961 N.am 1 ****1 -0.2975 20 O2 3.7453 1.2539 0.6294 O.2 1 ****1 -0.2699 21 C14 3.8807 3.9534 0.1575 C.3 1 ****1 0.0150 22 C15 3.4246 5.4020 0.1109 C.3 1 ****1 -0.0357 23 C16 2.1990 5.3327 -0.7887 C.3 1 ****1 -0.0357 24 C17 1.5513 4.0151 -0.3812 C.3 1 ****1 0.0150 25 H 2.6380 -0.7082 -0.2197 H 1 ****1 0.0838 26 H -0.0318 2.3615 0.7991 H 1 ****1 0.0647 27 H -2.6461 1.4700 0.7395 H 1 ****1 0.1705 28 H -3.9312 -3.0247 0.4950 H 1 ****1 0.0639 29 H -4.2253 -5.4066 0.1600 H 1 ****1 0.0647 30 H -0.3767 -5.6560 -1.4809 H 1 ****1 0.0647 31 H -0.0619 -3.2808 -1.1182 H 1 ****1 0.0639 32 H 4.5103 3.7278 -0.6778 H 1 ****1 0.0465 33 H 4.4545 3.7352 1.0339 H 1 ****1 0.0465 34 H 4.1794 6.0317 -0.3119 H 1 ****1 0.0281 35 H 3.2222 5.8168 1.0762 H 1 ****1 0.0281 36 H 2.4795 5.3206 -1.8212 H 1 ****1 0.0281 37 H 1.5476 6.1748 -0.6809 H 1 ****1 0.0281 38 H 1.0705 3.5580 -1.2207 H 1 ****1 0.0465 39 H 0.7995 4.1540 0.3674 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 1 25 1 29 3 26 1 30 7 27 1 31 12 28 1 32 13 29 1 33 15 30 1 34 16 31 1 35 21 32 1 36 21 33 1 37 22 34 1 38 22 35 1 39 23 36 1 40 23 37 1 41 24 38 1 42 24 39 1 @MOLECULE DC-LH-0000231 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0278 -0.6494 -0.6854 C.ar 1 ****1 0.0422 2 C2 0.9051 0.6241 -0.1041 C.ar 1 ****1 0.0570 3 C3 -0.3371 0.9976 0.4112 C.ar 1 ****1 -0.0211 4 C4 -1.3615 0.0860 0.2678 C.ar 1 ****1 0.0873 5 C5 -1.1642 -1.1738 -0.2971 C.ar 1 ****1 0.1656 6 N1 0.0159 -1.5602 -0.8025 N.ar 1 ****1 -0.2347 7 N2 -2.6838 0.2077 0.6560 N.ar 1 ****1 -0.3043 8 C6 -3.3503 -0.9992 0.3823 C.ar 1 ****1 0.3332 9 N3 -2.3916 -1.8744 -0.2058 N.ar 1 ****1 -0.2450 10 C7 -2.5881 -3.2395 -0.5423 C.ar 1 ****1 0.0531 11 O1 -4.5195 -1.1831 0.6672 O.2 1 ****1 -0.2461 12 C8 -3.8880 -3.7744 -0.6231 C.ar 1 ****1 -0.0349 13 C9 -4.1098 -5.1266 -0.9146 C.ar 1 ****1 -0.0245 14 C10 -3.0297 -5.9671 -1.1251 C.ar 1 ****1 0.1235 15 C11 -1.7356 -5.4788 -1.0501 C.ar 1 ****1 -0.0245 16 C12 -1.5187 -4.1247 -0.7631 C.ar 1 ****1 -0.0349 17 F1 -3.2370 -7.2614 -1.3981 F 1 ****1 -0.2055 18 C13 2.1307 1.4461 0.0570 C.2 1 ****1 0.2481 19 N4 2.0694 2.8507 0.0270 N.am 1 ****1 -0.2975 20 O2 3.1805 0.8352 0.2561 O.2 1 ****1 -0.2699 21 C14 3.3410 3.5414 0.2826 C.3 1 ****1 0.0150 22 C15 3.1666 5.0121 0.6618 C.3 1 ****1 -0.0371 23 C16 2.2498 5.7400 -0.3140 C.3 1 ****1 -0.0502 24 C17 0.9224 4.9984 -0.4148 C.3 1 ****1 -0.0371 25 C18 1.1531 3.5613 -0.8703 C.3 1 ****1 0.0150 26 H 1.9543 -0.9177 -1.0524 H 1 ****1 0.0838 27 H -0.4812 1.9081 0.8751 H 1 ****1 0.0647 28 H -3.0912 1.0087 1.0581 H 1 ****1 0.1705 29 H -4.6978 -3.1548 -0.4636 H 1 ****1 0.0639 30 H -5.0724 -5.4941 -0.9721 H 1 ****1 0.0647 31 H -0.9341 -6.1102 -1.2050 H 1 ****1 0.0647 32 H -0.5513 -3.7689 -0.7126 H 1 ****1 0.0639 33 H 3.9401 3.4878 -0.6023 H 1 ****1 0.0464 34 H 3.8045 3.0531 1.1144 H 1 ****1 0.0464 35 H 4.1252 5.4875 0.6575 H 1 ****1 0.0280 36 H 2.7217 5.0558 1.6339 H 1 ****1 0.0280 37 H 2.7121 5.7761 -1.2782 H 1 ****1 0.0266 38 H 2.0757 6.7360 0.0362 H 1 ****1 0.0266 39 H 0.2926 5.4963 -1.1222 H 1 ****1 0.0280 40 H 0.4551 4.9881 0.5477 H 1 ****1 0.0280 41 H 1.5708 3.5722 -1.8553 H 1 ****1 0.0464 42 H 0.2123 3.0519 -0.8594 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 19 1 29 1 26 1 30 3 27 1 31 7 28 1 32 12 29 1 33 13 30 1 34 15 31 1 35 16 32 1 36 21 33 1 37 21 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 @MOLECULE DC-LH-0000232 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3879 -0.1491 0.3867 C.ar 1 ****1 0.0421 2 C2 1.1476 0.9578 -0.4357 C.ar 1 ****1 0.0568 3 C3 -0.0920 1.0710 -1.0712 C.ar 1 ****1 -0.0211 4 C4 -0.9820 0.0440 -0.8547 C.ar 1 ****1 0.0873 5 C5 -0.6756 -1.0409 -0.0367 C.ar 1 ****1 0.1656 6 N1 0.5005 -1.1599 0.5949 N.ar 1 ****1 -0.2347 7 N2 -2.2576 -0.1127 -1.3625 N.ar 1 ****1 -0.3043 8 C6 -2.7927 -1.3177 -0.8755 C.ar 1 ****1 0.3332 9 N3 -1.7996 -1.9028 -0.0347 N.ar 1 ****1 -0.2450 10 C7 -1.8928 -3.1227 0.6901 C.ar 1 ****1 0.0531 11 O1 -3.9084 -1.7046 -1.1769 O.2 1 ****1 -0.2461 12 C8 -3.0595 -3.9069 0.6236 C.ar 1 ****1 -0.0349 13 C9 -3.1785 -5.1125 1.3284 C.ar 1 ****1 -0.0245 14 C10 -2.1282 -5.5554 2.1140 C.ar 1 ****1 0.1235 15 C11 -0.9647 -4.8137 2.2079 C.ar 1 ****1 -0.0245 16 C12 -0.8519 -3.6094 1.5021 C.ar 1 ****1 -0.0349 17 F1 -2.2380 -6.7070 2.7875 F 1 ****1 -0.2055 18 C13 2.2130 1.9740 -0.5746 C.2 1 ****1 0.2458 19 N4 2.1916 2.7144 -1.7366 N.am 1 ****1 -0.3090 20 O2 3.0517 2.1023 0.3075 O.2 1 ****1 -0.2701 21 C14 3.1962 3.7284 -2.0198 C.3 1 ****1 0.0178 22 C15 4.3827 3.1158 -2.7576 C.3 1 ****1 -0.0469 23 C16 2.5614 4.8491 -2.8351 C.3 1 ****1 -0.0469 24 H 2.2994 -0.2023 0.8677 H 1 ****1 0.0838 25 H -0.3266 1.8790 -1.6688 H 1 ****1 0.0647 26 H -2.7160 0.5160 -1.9657 H 1 ****1 0.1705 27 H -3.8482 -3.5858 0.0406 H 1 ****1 0.0639 28 H -4.0457 -5.6680 1.2619 H 1 ****1 0.0647 29 H -0.1837 -5.1460 2.7950 H 1 ****1 0.0647 30 H 0.0201 -3.0630 1.5799 H 1 ****1 0.0639 31 H 1.4765 2.5529 -2.3936 H 1 ****1 0.1493 32 H 3.5635 4.1338 -1.1002 H 1 ****1 0.0493 33 H 4.0496 2.6995 -3.6853 H 1 ****1 0.0247 34 H 4.8171 2.3446 -2.1563 H 1 ****1 0.0247 35 H 5.1137 3.8734 -2.9487 H 1 ****1 0.0247 36 H 2.1907 4.4533 -3.7575 H 1 ****1 0.0247 37 H 3.2945 5.6014 -3.0389 H 1 ****1 0.0247 38 H 1.7532 5.2794 -2.2813 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 21 23 1 26 1 24 1 27 3 25 1 28 7 26 1 29 12 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 19 31 1 34 21 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 @MOLECULE DC-LH-0000233 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7783 -0.7812 -1.0541 C.ar 1 ****1 0.0422 2 C2 0.8883 0.3724 -0.2644 C.ar 1 ****1 0.0570 3 C3 -0.1633 0.6897 0.5996 C.ar 1 ****1 -0.0211 4 C4 -1.2741 -0.1152 0.5437 C.ar 1 ****1 0.0873 5 C5 -1.2973 -1.2691 -0.2287 C.ar 1 ****1 0.1656 6 N1 -0.2940 -1.6216 -1.0468 N.ar 1 ****1 -0.2347 7 N2 -2.4925 0.0368 1.1809 N.ar 1 ****1 -0.3043 8 C6 -3.3128 -1.0609 0.8518 C.ar 1 ****1 0.3332 9 N3 -2.5363 -1.9043 0.0040 N.ar 1 ****1 -0.2450 10 C7 -2.8665 -3.2024 -0.4511 C.ar 1 ****1 0.0531 11 O1 -4.4409 -1.1960 1.2811 O.2 1 ****1 -0.2461 12 C8 -4.1933 -3.6611 -0.4123 C.ar 1 ****1 -0.0349 13 C9 -4.5233 -4.9597 -0.8204 C.ar 1 ****1 -0.0245 14 C10 -3.5269 -5.8183 -1.2604 C.ar 1 ****1 0.1235 15 C11 -2.2080 -5.4022 -1.3032 C.ar 1 ****1 -0.0245 16 C12 -1.8836 -4.1036 -0.9014 C.ar 1 ****1 -0.0349 17 F1 -3.8398 -7.0637 -1.6389 F 1 ****1 -0.2055 18 C13 2.1405 1.1636 -0.3337 C.2 1 ****1 0.2483 19 N4 2.1132 2.5401 -0.0826 N.am 1 ****1 -0.2931 20 O2 3.1788 0.5558 -0.5868 O.2 1 ****1 -0.2699 21 C14 3.4012 3.2475 -0.1442 C.3 1 ****1 0.0385 22 C15 3.3455 4.6130 0.5540 C.3 1 ****1 0.0635 23 O3 2.2349 5.4001 0.0969 O.3 1 ****1 -0.3767 24 C16 1.0059 4.7084 0.3386 C.3 1 ****1 0.0635 25 C17 0.9730 3.3959 -0.4411 C.3 1 ****1 0.0385 26 H 1.5635 -1.0091 -1.6839 H 1 ****1 0.0838 27 H -0.1075 1.4904 1.2483 H 1 ****1 0.0647 28 H -2.7446 0.7868 1.7667 H 1 ****1 0.1705 29 H -4.9382 -3.0303 -0.0774 H 1 ****1 0.0639 30 H -5.5050 -5.2768 -0.7938 H 1 ****1 0.0647 31 H -1.4698 -6.0456 -1.6290 H 1 ****1 0.0647 32 H -0.8986 -3.7977 -0.9358 H 1 ****1 0.0639 33 H 3.6644 3.3956 -1.1707 H 1 ****1 0.0487 34 H 4.1298 2.6489 0.3616 H 1 ****1 0.0487 35 H 4.2526 5.1431 0.3511 H 1 ****1 0.0575 36 H 3.2249 4.4453 1.6038 H 1 ****1 0.0575 37 H 0.1877 5.3239 0.0280 H 1 ****1 0.0575 38 H 0.9276 4.4937 1.3839 H 1 ****1 0.0575 39 H 1.0126 3.6105 -1.4887 H 1 ****1 0.0487 40 H 0.0688 2.8780 -0.1979 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 19 1 29 1 26 1 30 3 27 1 31 7 28 1 32 12 29 1 33 13 30 1 34 15 31 1 35 16 32 1 36 21 33 1 37 21 34 1 38 22 35 1 39 22 36 1 40 24 37 1 41 24 38 1 42 25 39 1 43 25 40 1 @MOLECULE DC-LH-0000234 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6412 -0.5832 -0.6697 C.ar 1 ****1 0.0422 2 C2 1.6758 0.7031 -0.1160 C.ar 1 ****1 0.0570 3 C3 0.4890 1.2311 0.3985 C.ar 1 ****1 -0.0211 4 C4 -0.6469 0.4714 0.2482 C.ar 1 ****1 0.0873 5 C5 -0.5992 -0.8194 -0.2603 C.ar 1 ****1 0.1656 6 N1 0.5296 -1.3668 -0.7336 N.ar 1 ****1 -0.2347 7 N2 -1.9520 0.7882 0.5755 N.ar 1 ****1 -0.3043 8 C6 -2.7547 -0.3395 0.3404 C.ar 1 ****1 0.3332 9 N3 -1.8971 -1.3699 -0.1374 N.ar 1 ****1 -0.2450 10 C7 -2.1995 -2.7508 -0.2893 C.ar 1 ****1 0.0531 11 O1 -3.9650 -0.3424 0.5474 O.2 1 ****1 -0.2461 12 C8 -3.4578 -3.2552 0.0865 C.ar 1 ****1 -0.0349 13 C9 -3.7407 -4.6277 0.0369 C.ar 1 ****1 -0.0245 14 C10 -2.7699 -5.5164 -0.3958 C.ar 1 ****1 0.1235 15 C11 -1.5290 -5.0565 -0.7948 C.ar 1 ****1 -0.0245 16 C12 -1.2534 -3.6862 -0.7466 C.ar 1 ****1 -0.0349 17 F1 -3.0305 -6.8290 -0.4257 F 1 ****1 -0.2055 18 C13 2.9868 1.3912 -0.0249 C.2 1 ****1 0.2485 19 N4 3.0610 2.7895 -0.0381 N.am 1 ****1 -0.2874 20 O2 3.9855 0.6797 0.0808 O.2 1 ****1 -0.2699 21 C14 4.4126 3.3650 0.0657 C.3 1 ****1 0.0552 22 C15 4.4064 4.8635 0.4276 C.3 1 ****1 -0.0174 23 N5 3.4962 5.6637 -0.4138 N.4 1 ****1 0.2292 24 C16 2.1464 5.0932 -0.3119 C.3 1 ****1 -0.0174 25 C17 2.1063 3.6305 -0.7732 C.3 1 ****1 0.0552 26 H 2.5194 -0.9634 -1.0560 H 1 ****1 0.0838 27 H 0.4661 2.1490 0.8695 H 1 ****1 0.0647 28 H -2.2655 1.6571 0.9159 H 1 ****1 0.1705 29 H -4.1889 -2.6005 0.4058 H 1 ****1 0.0639 30 H -4.6698 -4.9750 0.3219 H 1 ****1 0.0647 31 H -0.8109 -5.7196 -1.1259 H 1 ****1 0.0647 32 H -0.3277 -3.3509 -1.0559 H 1 ****1 0.0639 33 H 4.9072 3.2441 -0.8754 H 1 ****1 0.0517 34 H 4.9192 2.8487 0.8542 H 1 ****1 0.0517 35 H 5.3994 5.2450 0.3115 H 1 ****1 0.0829 36 H 4.0586 4.9444 1.4362 H 1 ****1 0.0829 37 H 3.8098 5.6350 -1.3839 H 1 ****1 0.2015 38 H 3.4907 6.6338 -0.0986 H 1 ****1 0.2015 39 H 1.4815 5.6669 -0.9233 H 1 ****1 0.0829 40 H 1.8501 5.1247 0.7157 H 1 ****1 0.0829 41 H 2.3445 3.5915 -1.8156 H 1 ****1 0.0517 42 H 1.1231 3.2535 -0.5835 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 19 1 29 1 26 1 30 3 27 1 31 7 28 1 32 12 29 1 33 13 30 1 34 15 31 1 35 16 32 1 36 21 33 1 37 21 34 1 38 22 35 1 39 22 36 1 40 23 37 1 41 23 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 @MOLECULE DC-LH-0000235 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7469 -1.6951 1.3179 C.ar 1 ****1 0.0421 2 C2 0.5673 -0.3115 1.4314 C.ar 1 ****1 0.0568 3 C3 -0.6888 0.2423 1.1377 C.ar 1 ****1 -0.0211 4 C4 -1.6785 -0.6406 0.7951 C.ar 1 ****1 0.0873 5 C5 -1.4401 -2.0122 0.7421 C.ar 1 ****1 0.1656 6 N1 -0.2373 -2.5609 0.9758 N.ar 1 ****1 -0.2347 7 N2 -2.9993 -0.3951 0.4613 N.ar 1 ****1 -0.3043 8 C6 -3.6345 -1.6253 0.1928 C.ar 1 ****1 0.3332 9 N3 -2.6498 -2.6374 0.3907 N.ar 1 ****1 -0.2450 10 C7 -2.8195 -4.0327 0.2938 C.ar 1 ****1 0.0531 11 O1 -4.8168 -1.7132 -0.1090 O.2 1 ****1 -0.2461 12 C8 -3.9053 -4.5784 -0.4060 C.ar 1 ****1 -0.0349 13 C9 -4.0783 -5.9638 -0.4945 C.ar 1 ****1 -0.0245 14 C10 -3.1794 -6.8136 0.1355 C.ar 1 ****1 0.1235 15 C11 -2.1061 -6.3063 0.8452 C.ar 1 ****1 -0.0245 16 C12 -1.9281 -4.9256 0.9178 C.ar 1 ****1 -0.0349 17 F1 -3.3536 -8.1386 0.0647 F 1 ****1 -0.2055 18 C13 1.7221 0.5253 1.8492 C.2 1 ****1 0.2459 19 O2 2.8613 0.1366 1.6538 O.2 1 ****1 -0.2701 20 N4 1.3851 1.6928 2.4819 N.am 1 ****1 -0.3072 21 C14 2.3916 2.5899 2.9956 C.3 1 ****1 0.0371 22 C15 1.8600 3.9943 3.1241 C.ar 1 ****1 -0.0303 23 C16 0.7492 4.2854 3.9337 C.ar 1 ****1 -0.0571 24 C17 0.2825 5.5962 4.0540 C.ar 1 ****1 -0.0615 25 C18 0.9268 6.6311 3.3795 C.ar 1 ****1 -0.0617 26 C19 2.0317 6.3561 2.5771 C.ar 1 ****1 -0.0615 27 C20 2.4927 5.0453 2.4462 C.ar 1 ****1 -0.0571 28 H 1.6862 -2.0790 1.5063 H 1 ****1 0.0838 29 H -0.8575 1.2596 1.1779 H 1 ****1 0.0647 30 H -3.4248 0.4916 0.4185 H 1 ****1 0.1705 31 H -4.5855 -3.9500 -0.8614 H 1 ****1 0.0639 32 H -4.8721 -6.3531 -1.0269 H 1 ****1 0.0647 33 H -1.4443 -6.9430 1.3159 H 1 ****1 0.0647 34 H -1.1229 -4.5488 1.4419 H 1 ****1 0.0639 35 H 0.4343 1.9251 2.5885 H 1 ****1 0.1493 36 H 3.2282 2.5936 2.3285 H 1 ****1 0.0512 37 H 2.6833 2.2492 3.9671 H 1 ****1 0.0512 38 H 0.2743 3.5243 4.4437 H 1 ****1 0.0621 39 H -0.5404 5.7984 4.6431 H 1 ****1 0.0618 40 H 0.5858 7.6005 3.4743 H 1 ****1 0.0618 41 H 2.5101 7.1227 2.0786 H 1 ****1 0.0618 42 H 3.3075 4.8480 1.8443 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 22 ar 31 1 28 1 32 3 29 1 33 7 30 1 34 12 31 1 35 13 32 1 36 15 33 1 37 16 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 23 38 1 42 24 39 1 43 25 40 1 44 26 41 1 45 27 42 1 @MOLECULE DC-LH-0000236 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7583 -0.8816 1.0589 C.ar 1 ****1 0.0421 2 C2 1.6383 0.4762 1.3911 C.ar 1 ****1 0.0568 3 C3 0.3599 1.0111 1.5775 C.ar 1 ****1 -0.0211 4 C4 -0.6963 0.1528 1.3783 C.ar 1 ****1 0.0873 5 C5 -0.5100 -1.1795 1.0207 C.ar 1 ****1 0.1656 6 N1 0.7055 -1.7268 0.8676 N.ar 1 ****1 -0.2347 7 N2 -2.0504 0.4123 1.4872 N.ar 1 ****1 -0.3043 8 C6 -2.7571 -0.7651 1.1934 C.ar 1 ****1 0.3332 9 N3 -1.7911 -1.7673 0.9038 N.ar 1 ****1 -0.2450 10 C7 -2.0315 -3.1225 0.5620 C.ar 1 ****1 0.0531 11 O1 -3.9815 -0.8179 1.1838 O.2 1 ****1 -0.2461 12 C8 -3.2940 -3.6989 0.7901 C.ar 1 ****1 -0.0349 13 C9 -3.5581 -5.0336 0.4567 C.ar 1 ****1 -0.0245 14 C10 -2.5638 -5.8072 -0.1201 C.ar 1 ****1 0.1235 15 C11 -1.3098 -5.2726 -0.3618 C.ar 1 ****1 -0.0245 16 C12 -1.0476 -3.9411 -0.0193 C.ar 1 ****1 -0.0349 17 F1 -2.8172 -7.0797 -0.4502 F 1 ****1 -0.2055 18 C13 2.8589 1.2985 1.5578 C.2 1 ****1 0.2459 19 O2 3.9169 0.7589 1.8720 O.2 1 ****1 -0.2701 20 N4 2.7236 2.6508 1.3318 N.am 1 ****1 -0.3072 21 C14 3.8538 3.5484 1.4067 C.3 1 ****1 0.0371 22 C15 3.4099 4.9431 1.7631 C.ar 1 ****1 -0.0303 23 C16 3.2890 5.3244 3.1062 C.ar 1 ****1 -0.0568 24 C17 2.9206 6.6293 3.4460 C.ar 1 ****1 -0.0585 25 C18 2.6571 7.5737 2.4487 C.ar 1 ****1 -0.0504 26 C19 2.7322 7.1824 1.1069 C.ar 1 ****1 -0.0585 27 C20 3.1003 5.8776 0.7662 C.ar 1 ****1 -0.0568 28 C21 2.3092 8.9914 2.7961 C.3 1 ****1 -0.0397 29 H 2.7095 -1.2675 0.9518 H 1 ****1 0.0838 30 H 0.2166 1.9962 1.8496 H 1 ****1 0.0647 31 H -2.4518 1.2779 1.7300 H 1 ****1 0.1705 32 H -4.0418 -3.1263 1.2121 H 1 ****1 0.0639 33 H -4.4893 -5.4389 0.6400 H 1 ****1 0.0647 34 H -0.5726 -5.8527 -0.7920 H 1 ****1 0.0647 35 H -0.1091 -3.5507 -0.1980 H 1 ****1 0.0639 36 H 1.8351 3.0147 1.1140 H 1 ****1 0.1493 37 H 4.3476 3.5698 0.4577 H 1 ****1 0.0512 38 H 4.5197 3.1969 2.1668 H 1 ****1 0.0512 39 H 3.4738 4.6351 3.8517 H 1 ****1 0.0621 40 H 2.8424 6.8975 4.4395 H 1 ****1 0.0620 41 H 2.5138 7.8631 0.3626 H 1 ****1 0.0620 42 H 3.1443 5.6007 -0.2270 H 1 ****1 0.0621 43 H 2.2987 9.1055 3.8600 H 1 ****1 0.0278 44 H 1.3429 9.2282 2.4024 H 1 ****1 0.0278 45 H 3.0380 9.6513 2.3738 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 28 1 30 26 27 ar 31 27 22 ar 32 1 29 1 33 3 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 26 41 1 45 27 42 1 46 28 43 1 47 28 44 1 48 28 45 1 @MOLECULE DC-LH-0000237 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7399 -0.5573 0.7161 C.ar 1 ****1 0.0421 2 C2 1.7964 0.8095 0.4115 C.ar 1 ****1 0.0568 3 C3 0.6121 1.4755 0.0783 C.ar 1 ****1 -0.0211 4 C4 -0.5388 0.7220 0.0959 C.ar 1 ****1 0.0873 5 C5 -0.5268 -0.6317 0.4204 C.ar 1 ****1 0.1656 6 N1 0.5972 -1.2969 0.7285 N.ar 1 ****1 -0.2347 7 N2 -1.8322 1.1057 -0.2145 N.ar 1 ****1 -0.3043 8 C6 -2.6716 -0.0181 -0.1090 C.ar 1 ****1 0.3332 9 N3 -1.8513 -1.1076 0.2946 N.ar 1 ****1 -0.2450 10 C7 -2.2383 -2.4575 0.4802 C.ar 1 ****1 0.0531 11 O1 -3.8719 0.0282 -0.3249 O.2 1 ****1 -0.2461 12 C8 -3.4610 -2.9269 -0.0315 C.ar 1 ****1 -0.0349 13 C9 -3.8439 -4.2663 0.1155 C.ar 1 ****1 -0.0245 14 C10 -3.0131 -5.1476 0.7894 C.ar 1 ****1 0.1235 15 C11 -1.8125 -4.7168 1.3237 C.ar 1 ****1 -0.0245 16 C12 -1.4315 -3.3802 1.1690 C.ar 1 ****1 -0.0349 17 F1 -3.3780 -6.4296 0.9293 F 1 ****1 -0.2055 18 C13 3.1187 1.4797 0.4089 C.2 1 ****1 0.2459 19 O2 4.1391 0.8229 0.2617 O.2 1 ****1 -0.2701 20 N4 3.1019 2.8439 0.5892 N.am 1 ****1 -0.3072 21 C14 4.3222 3.6151 0.6207 C.3 1 ****1 0.0371 22 C15 4.0433 5.0441 0.2298 C.ar 1 ****1 -0.0302 23 C16 4.1247 5.4392 -1.1145 C.ar 1 ****1 -0.0557 24 C17 3.8646 6.7618 -1.4828 C.ar 1 ****1 -0.0431 25 C18 3.5058 7.6930 -0.5112 C.ar 1 ****1 0.0410 26 C19 3.3952 7.3106 0.8240 C.ar 1 ****1 -0.0431 27 C20 3.6593 5.9888 1.1936 C.ar 1 ****1 -0.0557 28 Cl1 3.1945 9.3238 -0.9623 Cl 1 ****1 -0.0835 29 H 2.6249 -1.0356 0.9467 H 1 ****1 0.0838 30 H 0.6023 2.4778 -0.1675 H 1 ****1 0.0647 31 H -2.1170 2.0136 -0.4670 H 1 ****1 0.1705 32 H -4.0881 -2.2722 -0.5246 H 1 ****1 0.0639 33 H -4.7402 -4.5953 -0.2762 H 1 ****1 0.0647 34 H -1.2029 -5.3761 1.8323 H 1 ****1 0.0647 35 H -0.5354 -3.0630 1.5706 H 1 ****1 0.0639 36 H 2.2387 3.3042 0.6992 H 1 ****1 0.1493 37 H 5.0260 3.1917 -0.0651 H 1 ****1 0.0512 38 H 4.7227 3.5956 1.6127 H 1 ****1 0.0512 39 H 4.3787 4.7473 -1.8368 H 1 ****1 0.0621 40 H 3.9380 7.0478 -2.4717 H 1 ****1 0.0632 41 H 3.1188 8.0019 1.5387 H 1 ****1 0.0632 42 H 3.5711 5.7057 2.1820 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 28 1 30 26 27 ar 31 27 22 ar 32 1 29 1 33 3 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 26 41 1 45 27 42 1 @MOLECULE DC-LH-0000238 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9034 -0.2681 0.6422 C.ar 1 ****1 0.0421 2 C2 0.8491 1.0824 0.2731 C.ar 1 ****1 0.0568 3 C3 -0.3617 1.6065 -0.1932 C.ar 1 ****1 -0.0211 4 C4 -1.4218 0.7343 -0.2441 C.ar 1 ****1 0.0873 5 C5 -1.3028 -0.6005 0.1398 C.ar 1 ****1 0.1656 6 N1 -0.1514 -1.1280 0.5875 N.ar 1 ****1 -0.2347 7 N2 -2.7169 0.9607 -0.6877 N.ar 1 ****1 -0.3043 8 C6 -3.4475 -0.2482 -0.6129 C.ar 1 ****1 0.3332 9 N3 -2.5551 -1.2241 -0.0913 N.ar 1 ****1 -0.2450 10 C7 -2.8242 -2.5970 0.1407 C.ar 1 ****1 0.0531 11 O1 -4.6200 -0.3332 -0.9394 O.2 1 ****1 -0.2461 12 C8 -3.9635 -3.2017 -0.4240 C.ar 1 ****1 -0.0349 13 C9 -4.2554 -4.5542 -0.2024 C.ar 1 ****1 -0.0245 14 C10 -3.4154 -5.3171 0.5929 C.ar 1 ****1 0.1235 15 C11 -2.2857 -4.7552 1.1623 C.ar 1 ****1 -0.0245 16 C12 -1.9947 -3.4061 0.9332 C.ar 1 ****1 -0.0349 17 F1 -3.6993 -6.6060 0.8177 F 1 ****1 -0.2055 18 C13 2.0943 1.8820 0.3387 C.2 1 ****1 0.2459 19 O2 3.1811 1.3259 0.2806 O.2 1 ****1 -0.2701 20 N4 1.9435 3.2444 0.4792 N.am 1 ****1 -0.3072 21 C14 3.0972 4.1102 0.5582 C.3 1 ****1 0.0371 22 C15 2.6729 5.5404 0.7696 C.ar 1 ****1 -0.0301 23 C16 2.4412 6.3862 -0.3272 C.ar 1 ****1 -0.0544 24 C17 2.0413 7.7091 -0.1257 C.ar 1 ****1 -0.0261 25 C18 1.8589 8.1818 1.1684 C.ar 1 ****1 0.1234 26 C19 2.0620 7.3552 2.2664 C.ar 1 ****1 -0.0261 27 C20 2.4647 6.0334 2.0680 C.ar 1 ****1 -0.0544 28 F2 1.4796 9.4519 1.3605 F 1 ****1 -0.2055 29 H 1.8063 -0.6373 0.9792 H 1 ****1 0.0838 30 H -0.4531 2.5929 -0.4826 H 1 ****1 0.0647 31 H -3.0703 1.8235 -1.0037 H 1 ****1 0.1705 32 H -4.5961 -2.6377 -1.0128 H 1 ****1 0.0639 33 H -5.0925 -4.9803 -0.6297 H 1 ****1 0.0647 34 H -1.6619 -5.3279 1.7522 H 1 ****1 0.0647 35 H -1.1485 -2.9952 1.3576 H 1 ****1 0.0639 36 H 1.0397 3.6319 0.5262 H 1 ****1 0.1493 37 H 3.6532 4.0393 -0.3532 H 1 ****1 0.0512 38 H 3.7025 3.8039 1.3857 H 1 ****1 0.0512 39 H 2.5670 6.0285 -1.2870 H 1 ****1 0.0622 40 H 1.8822 8.3319 -0.9330 H 1 ****1 0.0646 41 H 1.9161 7.7159 3.2222 H 1 ****1 0.0646 42 H 2.6105 5.4145 2.8809 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 28 1 30 26 27 ar 31 27 22 ar 32 1 29 1 33 3 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 26 41 1 45 27 42 1 @MOLECULE DC-LH-0000239 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7558 -0.9032 0.7960 C.ar 1 ****1 0.0421 2 C2 0.6940 0.4840 0.6244 C.ar 1 ****1 0.0568 3 C3 -0.5152 1.0728 0.2354 C.ar 1 ****1 -0.0211 4 C4 -1.5663 0.2112 0.0201 C.ar 1 ****1 0.0873 5 C5 -1.4311 -1.1626 0.1943 C.ar 1 ****1 0.1656 6 N1 -0.2838 -1.7469 0.5722 N.ar 1 ****1 -0.2347 7 N2 -2.8591 0.4896 -0.4003 N.ar 1 ****1 -0.3043 8 C6 -3.5631 -0.7252 -0.5211 C.ar 1 ****1 0.3332 9 N3 -2.6674 -1.7574 -0.1384 N.ar 1 ****1 -0.2450 10 C7 -2.9119 -3.1506 -0.0990 C.ar 1 ****1 0.0531 11 O1 -4.7355 -0.7855 -0.8737 O.2 1 ****1 -0.2461 12 C8 -3.9934 -3.7056 -0.8028 C.ar 1 ****1 -0.0349 13 C9 -4.2417 -5.0838 -0.7750 C.ar 1 ****1 -0.0245 14 C10 -3.4206 -5.9179 -0.0304 C.ar 1 ****1 0.1235 15 C11 -2.3532 -5.4016 0.6827 C.ar 1 ****1 -0.0245 16 C12 -2.1025 -4.0284 0.6437 C.ar 1 ****1 -0.0349 17 F1 -3.6628 -7.2339 0.0044 F 1 ****1 -0.2055 18 C13 1.9230 1.2667 0.8676 C.2 1 ****1 0.2459 19 O2 2.7522 0.8705 1.6750 O.2 1 ****1 -0.2701 20 N4 2.0676 2.4079 0.1131 N.am 1 ****1 -0.3071 21 C14 3.2812 3.1884 0.1946 C.3 1 ****1 0.0385 22 C15 3.2141 4.3803 -0.7228 C.ar 1 ****1 -0.0120 23 C16 2.6580 5.5778 -0.2378 C.ar 1 ****1 -0.0557 24 C17 2.5652 6.7072 -1.0529 C.ar 1 ****1 -0.0614 25 C18 3.0125 6.6545 -2.3700 C.ar 1 ****1 -0.0604 26 C19 3.5453 5.4691 -2.8746 C.ar 1 ****1 -0.0431 27 C20 3.6429 4.3369 -2.0592 C.ar 1 ****1 0.0456 28 Cl1 4.2875 2.8984 -2.7655 Cl 1 ****1 -0.0832 29 H 1.6491 -1.3112 1.1130 H 1 ****1 0.0838 30 H -0.6126 2.0934 0.1170 H 1 ****1 0.0647 31 H -3.2234 1.3856 -0.5835 H 1 ****1 0.1705 32 H -4.6147 -3.0883 -1.3487 H 1 ****1 0.0639 33 H -5.0334 -5.4777 -1.3071 H 1 ****1 0.0647 34 H -1.7477 -6.0258 1.2384 H 1 ****1 0.0647 35 H -1.3027 -3.6480 1.1735 H 1 ****1 0.0639 36 H 1.3405 2.6945 -0.4855 H 1 ****1 0.1493 37 H 4.1118 2.5755 -0.0870 H 1 ****1 0.0512 38 H 3.3980 3.5361 1.1998 H 1 ****1 0.0512 39 H 2.3138 5.6220 0.7342 H 1 ****1 0.0621 40 H 2.1648 7.5817 -0.6788 H 1 ****1 0.0618 41 H 2.9499 7.4908 -2.9714 H 1 ****1 0.0618 42 H 3.8690 5.4269 -3.8536 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 22 ar 31 27 28 1 32 1 29 1 33 3 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 @MOLECULE DC-LH-0000240 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8329 -0.6980 -0.5790 C.ar 1 ****1 0.0421 2 C2 0.7812 0.6489 -0.1948 C.ar 1 ****1 0.0568 3 C3 -0.4552 1.1870 0.1825 C.ar 1 ****1 -0.0211 4 C4 -1.5215 0.3126 0.2226 C.ar 1 ****1 0.0873 5 C5 -1.3836 -1.0310 -0.1185 C.ar 1 ****1 0.1656 6 N1 -0.2221 -1.5567 -0.5314 N.ar 1 ****1 -0.2347 7 N2 -2.8316 0.5459 0.6106 N.ar 1 ****1 -0.3043 8 C6 -3.5533 -0.6668 0.5450 C.ar 1 ****1 0.3332 9 N3 -2.6319 -1.6571 0.0919 N.ar 1 ****1 -0.2450 10 C7 -2.8677 -3.0477 -0.0581 C.ar 1 ****1 0.0531 11 O1 -4.7330 -0.7554 0.8255 O.2 1 ****1 -0.2461 12 C8 -4.0118 -3.6512 0.4923 C.ar 1 ****1 -0.0349 13 C9 -4.2323 -5.0307 0.3771 C.ar 1 ****1 -0.0245 14 C10 -3.3153 -5.8209 -0.2997 C.ar 1 ****1 0.1235 15 C11 -2.1862 -5.2582 -0.8663 C.ar 1 ****1 -0.0245 16 C12 -1.9706 -3.8833 -0.7477 C.ar 1 ****1 -0.0349 17 F1 -3.5224 -7.1387 -0.4100 F 1 ****1 -0.2055 18 C13 2.0614 1.4055 -0.1673 C.2 1 ****1 0.2459 19 O2 2.9744 1.0789 -0.9132 O.2 1 ****1 -0.2701 20 N4 2.1598 2.4101 0.7703 N.am 1 ****1 -0.3071 21 C14 3.3719 3.1867 0.9793 C.3 1 ****1 0.0399 22 C15 3.7320 3.2185 2.4420 C.ar 1 ****1 0.0048 23 C16 4.5754 2.2492 3.0048 C.ar 1 ****1 -0.0543 24 C17 4.8143 2.2306 4.3840 C.ar 1 ****1 -0.0613 25 C18 4.2328 3.1906 5.2128 C.ar 1 ****1 -0.0590 26 C19 3.4108 4.1709 4.6622 C.ar 1 ****1 -0.0261 27 C20 3.1632 4.1731 3.2912 C.ar 1 ****1 0.1281 28 F2 2.3284 5.0952 2.7904 F 1 ****1 -0.2051 29 H 1.7345 -1.0645 -0.9222 H 1 ****1 0.0838 30 H -0.5632 2.1858 0.4184 H 1 ****1 0.0647 31 H -3.1996 1.4162 0.8871 H 1 ****1 0.1705 32 H -4.7021 -3.0678 0.9904 H 1 ****1 0.0639 33 H -5.0743 -5.4570 0.7946 H 1 ****1 0.0647 34 H -1.5085 -5.8494 -1.3725 H 1 ****1 0.0647 35 H -1.1293 -3.4688 -1.1783 H 1 ****1 0.0639 36 H 1.3722 2.6120 1.3254 H 1 ****1 0.1493 37 H 3.2134 4.1869 0.6338 H 1 ****1 0.0513 38 H 4.1730 2.7314 0.4353 H 1 ****1 0.0513 39 H 5.0230 1.5449 2.3978 H 1 ****1 0.0622 40 H 5.4235 1.5031 4.7898 H 1 ****1 0.0618 41 H 4.4109 3.1744 6.2292 H 1 ****1 0.0618 42 H 2.9872 4.8921 5.2668 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 22 ar 31 27 28 1 32 1 29 1 33 3 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 @MOLECULE DC-LH-0000241 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6659 -0.6424 0.3453 C.ar 1 ****1 0.0421 2 C2 1.6760 0.7270 0.0373 C.ar 1 ****1 0.0568 3 C3 0.4535 1.3501 -0.2339 C.ar 1 ****1 -0.0211 4 C4 -0.6692 0.5503 -0.1796 C.ar 1 ****1 0.0873 5 C5 -0.6068 -0.8021 0.1325 C.ar 1 ****1 0.1656 6 N1 0.5495 -1.4241 0.4002 N.ar 1 ****1 -0.2347 7 N2 -1.9844 0.9014 -0.4251 N.ar 1 ****1 -0.3043 8 C6 -2.7970 -0.2416 -0.2797 C.ar 1 ****1 0.3332 9 N3 -1.9284 -1.3147 0.0782 N.ar 1 ****1 -0.2450 10 C7 -2.2870 -2.6722 0.3077 C.ar 1 ****1 0.0531 11 O1 -3.9997 -0.2126 -0.4505 O.2 1 ****1 -0.2461 12 C8 -3.6201 -3.0934 0.1425 C.ar 1 ****1 -0.0349 13 C9 -3.9996 -4.4281 0.3397 C.ar 1 ****1 -0.0245 14 C10 -3.0500 -5.3643 0.7109 C.ar 1 ****1 0.1235 15 C11 -1.7318 -4.9875 0.8958 C.ar 1 ****1 -0.0245 16 C12 -1.3586 -3.6523 0.6986 C.ar 1 ****1 -0.0349 17 F1 -3.4078 -6.6414 0.8932 F 1 ****1 -0.2055 18 C13 2.9890 1.4258 0.0182 C.2 1 ****1 0.2459 19 O2 4.0155 0.7961 0.2550 O.2 1 ****1 -0.2701 20 N4 2.9952 2.7699 -0.2723 N.am 1 ****1 -0.3072 21 C14 4.2334 3.5174 -0.3152 C.3 1 ****1 0.0374 22 C15 3.9661 4.9629 -0.6617 C.ar 1 ****1 -0.0274 23 C16 3.9720 5.3280 -2.0220 C.ar 1 ****1 -0.0568 24 C17 3.7150 6.6401 -2.4182 C.ar 1 ****1 -0.0614 25 C18 3.4365 7.6087 -1.4622 C.ar 1 ****1 -0.0615 26 C19 3.4114 7.2633 -0.1121 C.ar 1 ****1 -0.0585 27 C20 3.6595 5.9432 0.3056 C.ar 1 ****1 -0.0458 28 C21 3.6603 5.6712 1.7856 C.3 1 ****1 -0.0394 29 H 2.5728 -1.0923 0.5457 H 1 ****1 0.0838 30 H 0.3946 2.3547 -0.4625 H 1 ****1 0.0647 31 H -2.3015 1.8026 -0.6627 H 1 ****1 0.1705 32 H -4.3359 -2.4020 -0.1306 H 1 ****1 0.0639 33 H -4.9832 -4.7117 0.2086 H 1 ****1 0.0647 34 H -1.0272 -5.6868 1.1776 H 1 ****1 0.0647 35 H -0.3738 -3.3802 0.8445 H 1 ****1 0.0639 36 H 2.1443 3.2306 -0.4537 H 1 ****1 0.1493 37 H 4.8769 3.0908 -1.0561 H 1 ****1 0.0512 38 H 4.6987 3.4723 0.6473 H 1 ****1 0.0512 39 H 4.1701 4.6118 -2.7381 H 1 ****1 0.0621 40 H 3.7317 6.8909 -3.4192 H 1 ****1 0.0618 41 H 3.2486 8.5815 -1.7509 H 1 ****1 0.0618 42 H 3.2073 7.9885 0.5931 H 1 ****1 0.0620 43 H 3.3980 6.5648 2.3126 H 1 ****1 0.0278 44 H 4.6353 5.3514 2.0889 H 1 ****1 0.0278 45 H 2.9482 4.9041 2.0076 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 22 ar 31 27 28 1 32 1 29 1 33 3 30 1 34 7 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 16 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 46 28 43 1 47 28 44 1 48 28 45 1 @MOLECULE DC-LH-0000242 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7236 -0.9106 1.1097 C.ar 1 ****1 0.0421 2 C2 1.7833 0.4136 0.6597 C.ar 1 ****1 0.0568 3 C3 0.6138 1.0111 0.1720 C.ar 1 ****1 -0.0211 4 C4 -0.5159 0.2229 0.1648 C.ar 1 ****1 0.0873 5 C5 -0.5041 -1.0949 0.6063 C.ar 1 ****1 0.1656 6 N1 0.5995 -1.6795 1.0991 N.ar 1 ****1 -0.2347 7 N2 -1.7864 0.5458 -0.2802 N.ar 1 ****1 -0.3043 8 C6 -2.6115 -0.5857 -0.1486 C.ar 1 ****1 0.3332 9 N3 -1.8055 -1.6235 0.4036 N.ar 1 ****1 -0.2450 10 C7 -2.1839 -2.9717 0.6566 C.ar 1 ****1 0.0531 11 O1 -3.7897 -0.5792 -0.4833 O.2 1 ****1 -0.2461 12 C8 -3.4960 -3.4063 0.3860 C.ar 1 ****1 -0.0349 13 C9 -3.8883 -4.7349 0.6011 C.ar 1 ****1 -0.0245 14 C10 -2.9744 -5.6503 1.0950 C.ar 1 ****1 0.1235 15 C11 -1.6785 -5.2601 1.3790 C.ar 1 ****1 -0.0245 16 C12 -1.2918 -3.9328 1.1602 C.ar 1 ****1 -0.0349 17 F1 -3.3443 -6.9208 1.2970 F 1 ****1 -0.2055 18 C13 3.0965 1.1123 0.6605 C.2 1 ****1 0.2459 19 O2 4.1323 0.4661 0.5735 O.2 1 ****1 -0.2701 20 N4 3.0406 2.4855 0.7397 N.am 1 ****1 -0.3072 21 C14 4.2376 3.2967 0.7590 C.3 1 ****1 0.0371 22 C15 3.9307 4.6831 0.2526 C.ar 1 ****1 -0.0303 23 C16 4.0395 4.9650 -1.1156 C.ar 1 ****1 -0.0565 24 C17 3.7351 6.2361 -1.6081 C.ar 1 ****1 -0.0498 25 C18 3.3046 7.2514 -0.7430 C.ar 1 ****1 0.0548 26 C19 3.1764 6.9634 0.6249 C.ar 1 ****1 -0.0498 27 C20 3.4831 5.6908 1.1181 C.ar 1 ****1 -0.0565 28 C21 2.9848 8.6333 -1.2607 C.3 1 ****1 0.4174 29 F2 3.1578 8.7663 -2.6056 F 1 ****1 -0.1659 30 F3 1.6946 8.9947 -1.0146 F 1 ****1 -0.1659 31 F4 3.7584 9.5967 -0.6882 F 1 ****1 -0.1659 32 H 2.5914 -1.3335 1.4747 H 1 ****1 0.0838 33 H 0.5995 1.9871 -0.1632 H 1 ****1 0.0647 34 H -2.0661 1.4222 -0.6308 H 1 ****1 0.1705 35 H -4.1851 -2.7305 0.0207 H 1 ****1 0.0639 36 H -4.8549 -5.0297 0.3920 H 1 ****1 0.0647 37 H -1.0003 -5.9437 1.7501 H 1 ****1 0.0647 38 H -0.3223 -3.6519 1.3752 H 1 ****1 0.0639 39 H 2.1620 2.9272 0.7845 H 1 ****1 0.1493 40 H 4.9800 2.8473 0.1330 H 1 ****1 0.0512 41 H 4.6004 3.3626 1.7634 H 1 ****1 0.0512 42 H 4.3477 4.2256 -1.7662 H 1 ****1 0.0621 43 H 3.8280 6.4293 -2.6176 H 1 ****1 0.0623 44 H 2.8527 7.6981 1.2733 H 1 ****1 0.0623 45 H 3.3791 5.4926 2.1256 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 2 12 9 5 ar 13 9 10 1 14 10 12 ar 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 14 17 1 19 15 16 ar 20 16 10 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 28 1 30 26 27 ar 31 27 22 ar 32 28 29 1 33 28 30 1 34 28 31 1 35 1 32 1 36 3 33 1 37 7 34 1 38 12 35 1 39 13 36 1 40 15 37 1 41 16 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 26 44 1 48 27 45 1 @MOLECULE DC-LH-0000243 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2523 -0.3931 0.0133 C.ar 1 ****1 -0.0597 2 C2 2.1374 1.0139 0.0094 C.ar 1 ****1 -0.0597 3 C3 0.8842 1.6344 0.0113 C.ar 1 ****1 -0.0362 4 C4 -0.2149 0.8074 0.0169 C.ar 1 ****1 0.0670 5 C5 -0.1100 -0.5834 0.0187 C.ar 1 ****1 0.0700 6 C6 1.1165 -1.2115 0.0171 C.ar 1 ****1 -0.0360 7 N1 -1.5650 1.1430 0.0173 N.ar 1 ****1 -0.3059 8 C7 -2.3291 -0.0366 0.0149 C.ar 1 ****1 0.3279 9 N2 -1.4116 -1.1056 0.0234 N.ar 1 ****1 -0.2884 10 O1 -3.5466 -0.0922 0.0018 O.2 1 ****1 -0.2465 11 C8 -1.7681 -2.4961 -0.0099 C.3 1 ****1 0.0460 12 C9 -1.8663 -2.9486 -1.4369 C.2 1 ****1 -0.0715 13 C10 -1.1208 -3.9153 -1.9889 C.2 1 ****1 -0.1010 14 H 3.1893 -0.8256 0.0132 H 1 ****1 0.0618 15 H 2.9913 1.5934 0.0051 H 1 ****1 0.0618 16 H 0.7887 2.6620 0.0087 H 1 ****1 0.0639 17 H 1.1944 -2.2406 0.0188 H 1 ****1 0.0639 18 H -1.9266 2.0587 0.0189 H 1 ****1 0.1704 19 H -2.7118 -2.6348 0.4748 H 1 ****1 0.0537 20 H -1.0210 -3.0699 0.4975 H 1 ****1 0.0537 21 H -2.5609 -2.4796 -2.0391 H 1 ****1 0.0584 22 H -0.4145 -4.4097 -1.4217 H 1 ****1 0.0532 23 H -1.2529 -4.1656 -2.9814 H 1 ****1 0.0532 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 10 2 11 9 5 ar 12 9 11 1 13 11 12 1 14 12 13 2 15 1 14 1 16 2 15 1 17 3 16 1 18 6 17 1 19 7 18 1 20 11 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 13 23 1 @MOLECULE DC-LH-0000244 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.8060 -3.6232 -0.2015 C.ar 1 ****1 -0.0597 2 C2 -8.5246 -3.3417 0.9791 C.ar 1 ****1 -0.0597 3 C3 -7.8943 -2.7554 2.0796 C.ar 1 ****1 -0.0362 4 C4 -6.5537 -2.4700 1.9461 C.ar 1 ****1 0.0670 5 C5 -5.8302 -2.7509 0.7871 C.ar 1 ****1 0.0696 6 C6 -6.4394 -3.3289 -0.3061 C.ar 1 ****1 -0.0360 7 N1 -5.6954 -1.8899 2.8691 N.ar 1 ****1 -0.3060 8 C7 -4.4197 -1.8027 2.3022 C.ar 1 ****1 0.3276 9 N2 -4.4988 -2.3513 1.0130 N.ar 1 ****1 -0.2922 10 O1 -3.4227 -1.3227 2.8609 O.2 1 ****1 -0.2465 11 C8 -3.3977 -2.5056 0.0940 C.3 1 ****1 0.0281 12 C9 -2.5955 -3.7984 0.2571 C.3 1 ****1 -0.0348 13 C10 -3.4486 -5.0460 0.2134 C.3 1 ****1 -0.0514 14 C11 -2.6426 -6.3205 0.3604 C.3 1 ****1 -0.0530 15 C12 -1.6449 -6.6479 -0.7494 C.3 1 ****1 -0.0531 16 C13 -0.9209 -7.9914 -0.5571 C.3 1 ****1 -0.0533 17 C14 -1.8012 -9.2497 -0.6111 C.3 1 ****1 -0.0559 18 C15 -2.8456 -9.3875 0.4871 C.3 1 ****1 -0.0653 19 H -8.2947 -4.0533 -1.0022 H 1 ****1 0.0618 20 H -9.5292 -3.5718 1.0307 H 1 ****1 0.0618 21 H -8.4082 -2.5465 2.9499 H 1 ****1 0.0639 22 H -5.9103 -3.5368 -1.1675 H 1 ****1 0.0639 23 H -5.9433 -1.5893 3.7733 H 1 ****1 0.1704 24 H -2.7304 -1.6810 0.2341 H 1 ****1 0.0493 25 H -3.8282 -2.5422 -0.8849 H 1 ****1 0.0493 26 H -2.0895 -3.7667 1.1994 H 1 ****1 0.0282 27 H -1.9149 -3.8531 -0.5668 H 1 ****1 0.0282 28 H -3.9632 -5.0744 -0.7243 H 1 ****1 0.0266 29 H -4.1263 -4.9991 1.0401 H 1 ****1 0.0266 30 H -3.3350 -7.1340 0.4210 H 1 ****1 0.0265 31 H -2.0434 -6.1686 1.2338 H 1 ****1 0.0265 32 H -0.9103 -5.8706 -0.7826 H 1 ****1 0.0265 33 H -2.2038 -6.7225 -1.6587 H 1 ****1 0.0265 34 H -0.4405 -7.9697 0.3988 H 1 ****1 0.0265 35 H -0.2490 -8.0760 -1.3856 H 1 ****1 0.0265 36 H -1.1563 -10.1018 -0.5567 H 1 ****1 0.0263 37 H -2.3544 -9.1729 -1.5238 H 1 ****1 0.0263 38 H -2.3572 -9.4697 1.4356 H 1 ****1 0.0230 39 H -3.4340 -10.2639 0.3118 H 1 ****1 0.0230 40 H -3.4801 -8.5259 0.4861 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 10 2 11 9 5 ar 12 9 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 6 22 1 24 7 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 13 28 1 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 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 18 40 1 @MOLECULE DC-LH-0000245 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8002 1.1686 0.0174 C.ar 1 ****1 -0.0606 2 C2 -1.4247 -0.0786 0.0172 C.ar 1 ****1 -0.0617 3 C3 -0.6579 -1.2440 0.0160 C.ar 1 ****1 -0.0606 4 C4 0.7359 -1.1628 0.0072 C.ar 1 ****1 -0.0463 5 C5 1.3624 0.0855 -0.0088 C.ar 1 ****1 0.0253 6 C6 0.5932 1.2513 0.0024 C.ar 1 ****1 -0.0463 7 C7 2.7867 0.1717 -0.0855 C.1 1 ****1 -0.0610 8 C8 3.9786 0.2490 -0.2208 C.1 1 ****1 -0.0610 9 C9 5.3837 0.3419 -0.4640 C.ar 1 ****1 0.0253 10 C10 5.9907 1.5937 -0.5888 C.ar 1 ****1 -0.0463 11 C11 7.3513 1.6829 -0.8884 C.ar 1 ****1 -0.0606 12 C12 8.1064 0.5220 -1.0552 C.ar 1 ****1 -0.0617 13 C13 7.5047 -0.7288 -0.9162 C.ar 1 ****1 -0.0606 14 C14 6.1429 -0.8195 -0.6228 C.ar 1 ****1 -0.0463 15 H -1.3682 2.0301 0.0286 H 1 ****1 0.0618 16 H -2.4549 -0.1394 0.0180 H 1 ****1 0.0618 17 H -1.1209 -2.1663 0.0215 H 1 ****1 0.0618 18 H 1.3031 -2.0249 0.0126 H 1 ****1 0.0630 19 H 1.0552 2.1742 -0.0005 H 1 ****1 0.0630 20 H 5.4334 2.4527 -0.4596 H 1 ****1 0.0630 21 H 7.7985 2.6078 -0.9865 H 1 ****1 0.0618 22 H 9.1111 0.5885 -1.2816 H 1 ****1 0.0618 23 H 8.0663 -1.5871 -1.0304 H 1 ****1 0.0618 24 H 5.6972 -1.7450 -0.5232 H 1 ****1 0.0630 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 3 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 1 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 @MOLECULE DC-LH-0000246 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7566 1.1298 0.0650 C.ar 1 ****1 -0.0188 2 C2 -1.3674 -0.1179 0.2186 C.ar 1 ****1 0.1202 3 C3 -0.5800 -1.2701 0.1994 C.ar 1 ****1 -0.0188 4 C4 0.8063 -1.1714 0.0293 C.ar 1 ****1 -0.0429 5 C5 1.4106 0.0779 -0.1223 C.ar 1 ****1 0.0255 6 C6 0.6268 1.2310 -0.1047 C.ar 1 ****1 -0.0429 7 C7 2.8269 0.1740 -0.2943 C.1 1 ****1 -0.0610 8 C8 4.0170 0.2545 -0.4380 C.1 1 ****1 -0.0610 9 C9 5.4339 0.3503 -0.6086 C.ar 1 ****1 0.0253 10 C10 6.0478 1.6033 -0.6745 C.ar 1 ****1 -0.0463 11 C11 7.4311 1.6961 -0.8412 C.ar 1 ****1 -0.0606 12 C12 8.2010 0.5373 -0.9419 C.ar 1 ****1 -0.0617 13 C13 7.5899 -0.7148 -0.8762 C.ar 1 ****1 -0.0606 14 C14 6.2067 -0.8090 -0.7096 C.ar 1 ****1 -0.0463 15 O1 -2.7250 -0.0733 0.3768 O.3 1 ****1 -0.4951 16 C15 -3.3927 -1.3161 0.5544 C.3 1 ****1 0.0788 17 H -1.3334 1.9855 0.0770 H 1 ****1 0.0654 18 H -1.0205 -2.1967 0.3107 H 1 ****1 0.0654 19 H 1.3842 -2.0264 0.0160 H 1 ****1 0.0631 20 H 1.0675 2.1574 -0.2168 H 1 ****1 0.0631 21 H 5.4786 2.4609 -0.6000 H 1 ****1 0.0630 22 H 7.8838 2.6222 -0.8898 H 1 ****1 0.0618 23 H 9.2233 0.6065 -1.0650 H 1 ****1 0.0618 24 H 8.1601 -1.5717 -0.9507 H 1 ****1 0.0618 25 H 5.7550 -1.7357 -0.6612 H 1 ****1 0.0630 26 H -4.4429 -1.1440 0.6659 H 1 ****1 0.0660 27 H -3.0159 -1.8014 1.4304 H 1 ****1 0.0660 28 H -3.2219 -1.9380 -0.2993 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 15 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 15 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE DC-LH-0000247 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7776 1.2258 0.0024 C.ar 1 ****1 -0.0572 2 C2 -1.3814 -0.0173 0.1959 C.ar 1 ****1 -0.0199 3 C3 -0.6144 -1.1855 0.2339 C.ar 1 ****1 0.1213 4 C4 0.7701 -1.1004 0.0750 C.ar 1 ****1 -0.0045 5 C5 1.3782 0.1456 -0.1197 C.ar 1 ****1 0.0287 6 C6 0.6047 1.3075 -0.1556 C.ar 1 ****1 -0.0461 7 C7 2.7972 0.2289 -0.2835 C.1 1 ****1 -0.0609 8 C8 3.9886 0.2980 -0.4225 C.1 1 ****1 -0.0610 9 C9 5.4067 0.3805 -0.5894 C.ar 1 ****1 0.0253 10 C10 6.0326 1.6277 -0.6525 C.ar 1 ****1 -0.0463 11 C11 7.4170 1.7076 -0.8166 C.ar 1 ****1 -0.0606 12 C12 8.1761 0.5418 -0.9177 C.ar 1 ****1 -0.0617 13 C13 7.5530 -0.7045 -0.8547 C.ar 1 ****1 -0.0606 14 C14 6.1687 -0.7859 -0.6907 C.ar 1 ****1 -0.0463 15 O1 -1.3333 -2.3329 0.4301 O.3 1 ****1 -0.4951 16 C15 -0.5997 -3.5497 0.4877 C.3 1 ****1 0.0788 17 H -1.3529 2.0822 -0.0235 H 1 ****1 0.0619 18 H -2.4052 -0.0749 0.3121 H 1 ****1 0.0654 19 H 1.3456 -1.9566 0.1011 H 1 ****1 0.0666 20 H 1.0555 2.2247 -0.2988 H 1 ****1 0.0630 21 H 5.4715 2.4906 -0.5777 H 1 ****1 0.0630 22 H 7.8786 2.6294 -0.8632 H 1 ****1 0.0618 23 H 9.1992 0.6014 -1.0390 H 1 ****1 0.0618 24 H 8.1152 -1.5667 -0.9294 H 1 ****1 0.0618 25 H 5.7082 -1.7083 -0.6443 H 1 ****1 0.0630 26 H -1.2740 -4.3657 0.6436 H 1 ****1 0.0660 27 H 0.1004 -3.5062 1.2957 H 1 ****1 0.0660 28 H -0.0734 -3.6928 -0.4329 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 3 15 1 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 15 16 1 18 1 17 1 19 2 18 1 20 4 19 1 21 6 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE DC-LH-0000248 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5397 -1.3164 -0.0807 C.ar 1 ****1 -0.0604 2 C2 -1.2956 -0.1766 0.1874 C.ar 1 ****1 -0.0582 3 C3 -0.6683 1.0647 0.2941 C.ar 1 ****1 -0.0187 4 C4 0.7139 1.1713 0.1153 C.ar 1 ****1 0.1354 5 C5 1.4840 0.0254 -0.1270 C.ar 1 ****1 0.0668 6 C6 0.8456 -1.2166 -0.2323 C.ar 1 ****1 -0.0428 7 C7 2.9101 0.0732 -0.2528 C.1 1 ****1 -0.0574 8 C8 4.1054 0.1097 -0.3718 C.1 1 ****1 -0.0609 9 C9 5.5254 0.1646 -0.5288 C.ar 1 ****1 0.0253 10 C10 6.1807 1.3983 -0.5333 C.ar 1 ****1 -0.0463 11 C11 7.5662 1.4531 -0.6972 C.ar 1 ****1 -0.0606 12 C12 8.2971 0.2756 -0.8552 C.ar 1 ****1 -0.0617 13 C13 7.6447 -0.9573 -0.8487 C.ar 1 ****1 -0.0606 14 C14 6.2590 -1.0136 -0.6857 C.ar 1 ****1 -0.0463 15 O1 1.2460 2.4263 0.2643 O.3 1 ****1 -0.4939 16 C15 1.7612 2.9363 -0.9658 C.3 1 ****1 0.0788 17 H -1.0033 -2.2343 -0.1671 H 1 ****1 0.0618 18 H -2.3179 -0.2508 0.3069 H 1 ****1 0.0619 19 H -1.2263 1.9067 0.5055 H 1 ****1 0.0654 20 H 1.4024 -2.0643 -0.4234 H 1 ****1 0.0631 21 H 5.6405 2.2696 -0.4155 H 1 ****1 0.0630 22 H 8.0496 2.3649 -0.7014 H 1 ****1 0.0618 23 H 9.3210 0.3166 -0.9771 H 1 ****1 0.0618 24 H 8.1863 -1.8281 -0.9643 H 1 ****1 0.0618 25 H 5.7768 -1.9260 -0.6812 H 1 ****1 0.0630 26 H 2.1654 3.9140 -0.8051 H 1 ****1 0.0660 27 H 0.9732 2.9904 -1.6875 H 1 ****1 0.0660 28 H 2.5313 2.2869 -1.3265 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 15 1 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 15 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 6 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE DC-LH-0000249 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7979 1.1714 -0.0022 C.ar 1 ****1 -0.0432 2 C2 -1.4274 -0.0780 -0.0290 C.ar 1 ****1 0.0518 3 C3 -0.6560 -1.2454 -0.0044 C.ar 1 ****1 -0.0432 4 C4 0.7394 -1.1628 0.0173 C.ar 1 ****1 -0.0451 5 C5 1.3658 0.0858 0.0090 C.ar 1 ****1 0.0253 6 C6 0.5973 1.2522 0.0132 C.ar 1 ****1 -0.0451 7 C7 2.7897 0.1717 -0.0660 C.1 1 ****1 -0.0610 8 C8 3.9809 0.2490 -0.2088 C.1 1 ****1 -0.0610 9 C9 5.3845 0.3420 -0.4604 C.ar 1 ****1 0.0253 10 C10 5.9910 1.5938 -0.5877 C.ar 1 ****1 -0.0463 11 C11 7.3513 1.6829 -0.8893 C.ar 1 ****1 -0.0606 12 C12 8.1062 0.5220 -1.0563 C.ar 1 ****1 -0.0617 13 C13 7.5046 -0.7287 -0.9171 C.ar 1 ****1 -0.0606 14 C14 6.1432 -0.8195 -0.6217 C.ar 1 ****1 -0.0463 15 C15 -2.8561 -0.1608 -0.1139 C.1 1 ****1 0.0992 16 N1 -4.0116 -0.2264 -0.2004 N.1 1 ****1 -0.1909 17 H -1.3644 2.0339 0.0062 H 1 ****1 0.0631 18 H -1.1177 -2.1683 -0.0023 H 1 ****1 0.0631 19 H 1.3068 -2.0245 0.0395 H 1 ****1 0.0630 20 H 1.0601 2.1745 0.0276 H 1 ****1 0.0630 21 H 5.4337 2.4528 -0.4588 H 1 ****1 0.0630 22 H 7.7982 2.6078 -0.9886 H 1 ****1 0.0618 23 H 9.1108 0.5885 -1.2832 H 1 ****1 0.0618 24 H 8.0659 -1.5870 -1.0324 H 1 ****1 0.0618 25 H 5.6973 -1.7449 -0.5224 H 1 ****1 0.0630 @BOND 1 1 2 ar 2 2 3 ar 3 2 15 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 15 16 3 18 1 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE DC-LH-0000250 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7996 1.1700 0.0279 C.ar 1 ****1 -0.0594 2 C2 -1.4242 -0.0779 -0.0040 C.ar 1 ****1 -0.0443 3 C3 -0.6554 -1.2473 -0.0304 C.ar 1 ****1 0.0529 4 C4 0.7411 -1.1639 -0.0144 C.ar 1 ****1 -0.0289 5 C5 1.3638 0.0865 -0.0014 C.ar 1 ****1 0.0265 6 C6 0.5935 1.2517 0.0219 C.ar 1 ****1 -0.0462 7 C7 2.7876 0.1749 -0.0747 C.1 1 ****1 -0.0610 8 C8 3.9795 0.2512 -0.2131 C.1 1 ****1 -0.0610 9 C9 5.3836 0.3429 -0.4612 C.ar 1 ****1 0.0253 10 C10 5.9908 1.5945 -0.5877 C.ar 1 ****1 -0.0463 11 C11 7.3511 1.6831 -0.8888 C.ar 1 ****1 -0.0606 12 C12 8.1056 0.5218 -1.0559 C.ar 1 ****1 -0.0617 13 C13 7.5035 -0.7287 -0.9166 C.ar 1 ****1 -0.0606 14 C14 6.1419 -0.8190 -0.6216 C.ar 1 ****1 -0.0463 15 C15 -1.2956 -2.5273 -0.1098 C.1 1 ****1 0.0992 16 N1 -1.8130 -3.5630 -0.1904 N.1 1 ****1 -0.1909 17 H -1.3675 2.0313 0.0558 H 1 ****1 0.0618 18 H -2.4545 -0.1385 -0.0081 H 1 ****1 0.0630 19 H 1.3102 -2.0248 -0.0123 H 1 ****1 0.0643 20 H 1.0555 2.1744 0.0348 H 1 ****1 0.0630 21 H 5.4338 2.4537 -0.4586 H 1 ****1 0.0630 22 H 7.7985 2.6078 -0.9878 H 1 ****1 0.0618 23 H 9.1102 0.5879 -1.2827 H 1 ****1 0.0618 24 H 8.0646 -1.5872 -1.0317 H 1 ****1 0.0618 25 H 5.6957 -1.7442 -0.5220 H 1 ****1 0.0630 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 3 15 1 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 15 16 3 18 1 17 1 19 2 18 1 20 4 19 1 21 6 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE DC-LH-0000251 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6416 -1.0075 -0.2013 C.ar 1 ****1 -0.0605 2 C2 -1.0828 0.3006 -0.4287 C.ar 1 ****1 -0.0605 3 C3 -0.2630 1.3651 -0.0573 C.ar 1 ****1 -0.0432 4 C4 0.8565 1.1089 0.7176 C.ar 1 ****1 0.0671 5 C5 1.4648 -0.1267 0.5647 C.ar 1 ****1 0.0426 6 C6 0.6874 -1.2171 0.1811 C.ar 1 ****1 -0.0451 7 C7 2.8709 -0.0927 0.3604 C.1 1 ****1 -0.0598 8 C8 4.0282 0.0874 0.0292 C.1 1 ****1 -0.0610 9 C9 5.3751 0.2686 -0.3872 C.ar 1 ****1 0.0253 10 C10 5.9351 1.5407 -0.5537 C.ar 1 ****1 -0.0463 11 C11 7.2853 1.6673 -0.8975 C.ar 1 ****1 -0.0606 12 C12 8.0695 0.5268 -1.0796 C.ar 1 ****1 -0.0617 13 C13 7.5036 -0.7395 -0.9405 C.ar 1 ****1 -0.0606 14 C14 6.1577 -0.8664 -0.6041 C.ar 1 ****1 -0.0463 15 C15 -0.2407 2.5995 -0.7909 C.1 1 ****1 0.1004 16 N1 -0.0859 3.5604 -1.4239 N.1 1 ****1 -0.1908 17 H -1.2867 -1.8052 -0.3138 H 1 ****1 0.0618 18 H -2.0017 0.4749 -0.8650 H 1 ****1 0.0618 19 H -0.4863 2.3279 -0.3545 H 1 ****1 0.0631 20 H 1.0874 -2.1685 0.1790 H 1 ****1 0.0630 21 H 5.3534 2.3831 -0.4232 H 1 ****1 0.0630 22 H 7.7017 2.6041 -1.0165 H 1 ****1 0.0618 23 H 9.0693 0.6214 -1.3174 H 1 ****1 0.0618 24 H 8.0812 -1.5822 -1.0866 H 1 ****1 0.0618 25 H 5.7371 -1.8046 -0.5149 H 1 ****1 0.0630 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 15 1 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 15 16 3 18 1 17 1 19 2 18 1 20 3 19 1 21 6 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE DC-LH-0000252 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7874 1.1723 -0.0095 C.ar 1 ****1 -0.0577 2 C2 -1.4248 -0.0737 -0.0414 C.ar 1 ****1 -0.0504 3 C3 -0.6487 -1.2396 -0.0100 C.ar 1 ****1 -0.0577 4 C4 0.7455 -1.1606 0.0198 C.ar 1 ****1 -0.0461 5 C5 1.3736 0.0854 0.0131 C.ar 1 ****1 0.0253 6 C6 0.6068 1.2514 0.0144 C.ar 1 ****1 -0.0461 7 C7 2.7976 0.1701 -0.0606 C.1 1 ****1 -0.0610 8 C8 3.9885 0.2479 -0.2050 C.1 1 ****1 -0.0610 9 C9 5.3911 0.3415 -0.4593 C.ar 1 ****1 0.0253 10 C10 5.9966 1.5937 -0.5876 C.ar 1 ****1 -0.0463 11 C11 7.3564 1.6832 -0.8903 C.ar 1 ****1 -0.0606 12 C12 8.1116 0.5223 -1.0578 C.ar 1 ****1 -0.0617 13 C13 7.5105 -0.7287 -0.9182 C.ar 1 ****1 -0.0606 14 C14 6.1495 -0.8198 -0.6217 C.ar 1 ****1 -0.0463 15 C15 -2.9171 -0.1713 -0.1560 C.3 1 ****1 -0.0397 16 H -1.3507 2.0369 -0.0035 H 1 ****1 0.0621 17 H -1.1101 -2.1627 -0.0088 H 1 ****1 0.0621 18 H 1.3109 -2.0235 0.0467 H 1 ****1 0.0630 19 H 1.0704 2.1732 0.0330 H 1 ****1 0.0630 20 H 5.4389 2.4523 -0.4585 H 1 ****1 0.0630 21 H 7.8030 2.6082 -0.9903 H 1 ****1 0.0618 22 H 9.1160 0.5891 -1.2851 H 1 ****1 0.0618 23 H 8.0720 -1.5868 -1.0342 H 1 ****1 0.0618 24 H 5.7039 -1.7453 -0.5224 H 1 ****1 0.0630 25 H -3.3392 0.8119 -0.1651 H 1 ****1 0.0278 26 H -3.3039 -0.7179 0.6786 H 1 ****1 0.0278 27 H -3.1728 -0.6776 -1.0633 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 15 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 1 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @MOLECULE DC-LH-0000253 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7881 1.1716 -0.0501 C.ar 1 ****1 -0.0472 2 C2 -1.4138 -0.0776 -0.0133 C.ar 1 ****1 0.0077 3 C3 -0.6392 -1.2396 -0.0723 C.ar 1 ****1 -0.0472 4 C4 0.7517 -1.1530 -0.1826 C.ar 1 ****1 -0.0453 5 C5 1.3733 0.0965 -0.2297 C.ar 1 ****1 0.0253 6 C6 0.6027 1.2588 -0.1608 C.ar 1 ****1 -0.0453 7 C7 2.7954 0.1856 -0.3494 C.1 1 ****1 -0.0610 8 C8 3.9898 0.2611 -0.4559 C.1 1 ****1 -0.0610 9 C9 5.4110 0.3517 -0.5886 C.ar 1 ****1 0.0253 10 C10 6.0308 1.6025 -0.6394 C.ar 1 ****1 -0.0463 11 C11 7.4181 1.6902 -0.7725 C.ar 1 ****1 -0.0606 12 C12 8.1860 0.5287 -0.8547 C.ar 1 ****1 -0.0617 13 C13 7.5689 -0.7212 -0.8036 C.ar 1 ****1 -0.0606 14 C14 6.1817 -0.8104 -0.6706 C.ar 1 ****1 -0.0463 15 S1 -3.1861 -0.1861 0.1234 S.3 1 ****1 -0.1286 16 C15 -3.5893 -0.2684 -1.6405 C.3 1 ****1 -0.0135 17 H -1.3547 2.0324 0.0046 H 1 ****1 0.0629 18 H -1.0955 -2.1644 -0.0343 H 1 ****1 0.0629 19 H 1.3197 -2.0134 -0.2292 H 1 ****1 0.0630 20 H 1.0604 2.1833 -0.1916 H 1 ****1 0.0630 21 H 5.4632 2.4622 -0.5786 H 1 ****1 0.0630 22 H 7.8753 2.6147 -0.8100 H 1 ****1 0.0618 23 H 9.2112 0.5941 -0.9533 H 1 ****1 0.0618 24 H 8.1377 -1.5801 -0.8642 H 1 ****1 0.0618 25 H 5.7257 -1.7354 -0.6328 H 1 ****1 0.0630 26 H -4.6501 -0.3399 -1.7609 H 1 ****1 0.0344 27 H -3.1226 -1.1285 -2.0733 H 1 ****1 0.0344 28 H -3.2335 0.6144 -2.1293 H 1 ****1 0.0344 @BOND 1 1 2 ar 2 2 3 ar 3 2 15 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 15 16 1 18 1 17 1 19 3 18 1 20 4 19 1 21 6 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE DC-LH-0000254 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8030 1.1818 -0.0900 C.ar 1 ****1 -0.0490 2 C2 -1.4403 -0.0671 -0.0293 C.ar 1 ****1 0.0549 3 C3 -0.6563 -1.2311 -0.0813 C.ar 1 ****1 -0.0490 4 C4 0.7344 -1.1472 -0.1919 C.ar 1 ****1 -0.0458 5 C5 1.3574 0.1004 -0.2522 C.ar 1 ****1 0.0253 6 C6 0.5881 1.2642 -0.2007 C.ar 1 ****1 -0.0458 7 C7 2.7800 0.1864 -0.3692 C.1 1 ****1 -0.0610 8 C8 3.9750 0.2588 -0.4710 C.1 1 ****1 -0.0610 9 C9 5.3972 0.3453 -0.5959 C.ar 1 ****1 0.0253 10 C10 6.0211 1.5943 -0.6419 C.ar 1 ****1 -0.0463 11 C11 7.4094 1.6781 -0.7663 C.ar 1 ****1 -0.0606 12 C12 8.1744 0.5144 -0.8446 C.ar 1 ****1 -0.0617 13 C13 7.5533 -0.7337 -0.7984 C.ar 1 ****1 -0.0606 14 C14 6.1651 -0.8190 -0.6741 C.ar 1 ****1 -0.0463 15 C15 -2.9415 -0.1751 0.0873 C.3 1 ****1 0.4174 16 F1 -3.5734 1.0307 0.1428 F 1 ****1 -0.1659 17 F2 -3.4985 -0.8392 -0.9633 F 1 ****1 -0.1659 18 F3 -3.3299 -0.8507 1.2043 F 1 ****1 -0.1659 19 H -1.3658 2.0461 -0.0527 H 1 ****1 0.0623 20 H -1.1110 -2.1565 -0.0373 H 1 ****1 0.0623 21 H 1.3014 -2.0087 -0.2292 H 1 ****1 0.0630 22 H 1.0474 2.1873 -0.2444 H 1 ****1 0.0630 23 H 5.4556 2.4556 -0.5840 H 1 ****1 0.0630 24 H 7.8695 2.6012 -0.8003 H 1 ****1 0.0618 25 H 9.2003 0.5768 -0.9366 H 1 ****1 0.0618 26 H 8.1199 -1.5943 -0.8562 H 1 ****1 0.0618 27 H 5.7061 -1.7427 -0.6400 H 1 ****1 0.0630 @BOND 1 1 2 ar 2 2 3 ar 3 2 15 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 15 16 1 18 15 17 1 19 15 18 1 20 1 19 1 21 3 20 1 22 4 21 1 23 6 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE DC-LH-0000255 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7826 1.1722 -0.3122 C.ar 1 ****1 -0.0501 2 C2 -1.4073 -0.0755 -0.1950 C.ar 1 ****1 0.0172 3 C3 -0.6204 -1.2333 -0.1199 C.ar 1 ****1 -0.0501 4 C4 0.7738 -1.1469 -0.1742 C.ar 1 ****1 -0.0457 5 C5 1.3915 0.0979 -0.3005 C.ar 1 ****1 0.0253 6 C6 0.6135 1.2560 -0.3651 C.ar 1 ****1 -0.0457 7 C7 2.8166 0.1873 -0.3740 C.1 1 ****1 -0.0610 8 C8 4.0134 0.2608 -0.4515 C.1 1 ****1 -0.0610 9 C9 5.4371 0.3457 -0.5590 C.ar 1 ****1 0.0253 10 C10 6.0633 1.5938 -0.5968 C.ar 1 ****1 -0.0463 11 C11 7.4527 1.6755 -0.7107 C.ar 1 ****1 -0.0606 12 C12 8.2163 0.5107 -0.7866 C.ar 1 ****1 -0.0617 13 C13 7.5928 -0.7364 -0.7480 C.ar 1 ****1 -0.0606 14 C14 6.2036 -0.8197 -0.6342 C.ar 1 ****1 -0.0463 15 C15 -2.8926 -0.2210 -0.1474 C.2 1 ****1 0.1601 16 O1 -3.3933 -1.3158 0.1014 O.2 1 ****1 -0.2924 17 C16 -3.7526 0.9884 -0.4059 C.3 1 ****1 -0.0014 18 H -1.3525 2.0313 -0.3596 H 1 ****1 0.0625 19 H -1.0734 -2.1556 -0.0237 H 1 ****1 0.0625 20 H 1.3463 -2.0039 -0.1210 H 1 ****1 0.0630 21 H 1.0700 2.1774 -0.4522 H 1 ****1 0.0630 22 H 5.4989 2.4559 -0.5405 H 1 ****1 0.0630 23 H 7.9146 2.5979 -0.7387 H 1 ****1 0.0618 24 H 9.2430 0.5717 -0.8714 H 1 ****1 0.0618 25 H 8.1584 -1.5978 -0.8035 H 1 ****1 0.0618 26 H 5.7429 -1.7427 -0.6057 H 1 ****1 0.0630 27 H -3.1281 1.8350 -0.6011 H 1 ****1 0.0309 28 H -4.3604 1.1839 0.4527 H 1 ****1 0.0309 29 H -4.3802 0.8053 -1.2530 H 1 ****1 0.0309 @BOND 1 1 2 ar 2 2 3 ar 3 2 15 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 3 10 8 9 1 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 15 16 2 18 15 17 1 19 1 18 1 20 3 19 1 21 4 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @MOLECULE DC-LH-0000256 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0311 -1.4050 0.0928 C.ar 1 ****1 -0.0577 2 C2 -1.2359 -0.7093 0.0177 C.ar 1 ****1 -0.0612 3 C3 -1.2356 0.6824 -0.0393 C.ar 1 ****1 -0.0577 4 C4 -0.0276 1.3935 -0.0709 C.ar 1 ****1 -0.0348 5 C5 1.1911 0.6834 -0.0193 C.ar 1 ****1 0.0311 6 C6 1.1939 -0.7199 0.1065 C.ar 1 ****1 -0.0348 7 C7 2.4267 1.3961 -0.1579 C.1 1 ****1 -0.0605 8 C8 3.4558 1.9850 -0.3610 C.1 1 ****1 -0.0610 9 C9 4.6612 2.6759 -0.6823 C.ar 1 ****1 0.0253 10 C10 4.6828 4.0714 -0.6832 C.ar 1 ****1 -0.0463 11 C11 5.8470 4.7492 -1.0471 C.ar 1 ****1 -0.0606 12 C12 6.9893 4.0315 -1.4025 C.ar 1 ****1 -0.0617 13 C13 6.9715 2.6365 -1.3913 C.ar 1 ****1 -0.0606 14 C14 5.8060 1.9572 -1.0341 C.ar 1 ****1 -0.0463 15 C15 2.4518 -1.5300 0.2761 C.3 1 ****1 -0.0385 16 C16 -0.0590 2.8941 -0.1928 C.3 1 ****1 -0.0385 17 H -0.0395 -2.4359 0.1390 H 1 ****1 0.0621 18 H -2.1293 -1.2256 0.0042 H 1 ****1 0.0618 19 H -2.1315 1.1942 -0.0584 H 1 ****1 0.0621 20 H 3.8388 4.6013 -0.4151 H 1 ****1 0.0630 21 H 5.8630 5.7810 -1.0533 H 1 ****1 0.0618 22 H 7.8491 4.5334 -1.6743 H 1 ****1 0.0618 23 H 7.8198 2.1073 -1.6470 H 1 ****1 0.0618 24 H 5.7900 0.9254 -1.0298 H 1 ****1 0.0630 25 H 3.3000 -0.8778 0.2672 H 1 ****1 0.0278 26 H 2.5341 -2.2331 -0.5263 H 1 ****1 0.0278 27 H 2.4151 -2.0548 1.2078 H 1 ****1 0.0278 28 H -1.0750 3.2291 -0.2149 H 1 ****1 0.0278 29 H 0.4335 3.1890 -1.0958 H 1 ****1 0.0278 30 H 0.4423 3.3307 0.6457 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 16 1 6 5 6 ar 7 5 7 1 8 6 1 ar 9 6 15 1 10 7 8 3 11 8 9 1 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 13 14 ar 17 14 9 ar 18 1 17 1 19 2 18 1 20 3 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @MOLECULE DC-LH-0000257 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7951 1.1667 0.0228 C.ar 1 ****1 -0.0424 2 C2 -1.3657 -0.0963 0.0593 C.ar 1 ****1 0.0276 3 N1 -0.6520 -1.2435 0.0762 N.ar 1 ****1 -0.2620 4 C3 0.6973 -1.1176 0.0439 C.ar 1 ****1 0.0429 5 C4 1.3607 0.1013 -0.0059 C.ar 1 ****1 0.0433 6 C5 0.5940 1.2638 -0.0108 C.ar 1 ****1 -0.0434 7 C6 2.7835 0.1677 -0.0928 C.1 1 ****1 -0.0595 8 C7 3.9756 0.2397 -0.2293 C.1 1 ****1 -0.0610 9 C8 5.3812 0.3350 -0.4690 C.ar 1 ****1 0.0253 10 C9 5.9863 1.5883 -0.5910 C.ar 1 ****1 -0.0463 11 C10 7.3474 1.6805 -0.8878 C.ar 1 ****1 -0.0606 12 C11 8.1050 0.5212 -1.0540 C.ar 1 ****1 -0.0617 13 C12 7.5056 -0.7308 -0.9165 C.ar 1 ****1 -0.0606 14 C13 6.1433 -0.8247 -0.6261 C.ar 1 ****1 -0.0463 15 H -1.3847 2.0137 0.0206 H 1 ****1 0.0633 16 H -2.3954 -0.1642 0.0744 H 1 ****1 0.0829 17 H 1.2654 -1.9790 0.0571 H 1 ****1 0.0842 18 H 1.0508 2.1888 -0.0392 H 1 ****1 0.0631 19 H 5.4271 2.4459 -0.4618 H 1 ****1 0.0630 20 H 7.7929 2.6064 -0.9841 H 1 ****1 0.0618 21 H 9.1098 0.5898 -1.2789 H 1 ****1 0.0618 22 H 8.0692 -1.5879 -1.0296 H 1 ****1 0.0618 23 H 5.6994 -1.7512 -0.5273 H 1 ****1 0.0630 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 3 9 8 9 1 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 9 ar 16 1 15 1 17 2 16 1 18 4 17 1 19 6 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 14 23 1 @MOLECULE DC-LH-0000258 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3091 -1.1179 0.0580 C.ar 1 ****1 0.0623 2 C2 -0.7884 -2.4606 0.0872 C.1 1 ****1 -0.0539 3 C3 -1.1468 -3.6066 0.0859 C.1 1 ****1 -0.0605 4 C4 -1.5251 -4.9844 0.0408 C.ar 1 ****1 0.0253 5 C5 -0.5984 -5.9699 0.3903 C.ar 1 ****1 -0.0463 6 C6 -0.9428 -7.3191 0.2926 C.ar 1 ****1 -0.0606 7 C7 -2.2143 -7.6834 -0.1496 C.ar 1 ****1 -0.0617 8 C8 -3.1457 -6.7003 -0.4847 C.ar 1 ****1 -0.0606 9 C9 -2.8023 -5.3502 -0.3889 C.ar 1 ****1 -0.0463 10 C10 -1.1000 0.0109 0.0285 C.ar 1 ****1 -0.0392 11 C11 -0.3254 1.2096 -0.0028 C.ar 1 ****1 -0.0535 12 C12 1.0270 0.9488 0.0005 C.ar 1 ****1 -0.0231 13 S1 1.3556 -0.7293 0.0413 S.2 1 ****1 -0.0883 14 H 0.3412 -5.7001 0.7209 H 1 ****1 0.0630 15 H -0.2568 -8.0467 0.5474 H 1 ****1 0.0618 16 H -2.4663 -8.6810 -0.2290 H 1 ****1 0.0618 17 H -4.0891 -6.9711 -0.8036 H 1 ****1 0.0618 18 H -3.4920 -4.6233 -0.6355 H 1 ****1 0.0630 19 H -2.1318 -0.0084 0.0291 H 1 ****1 0.0635 20 H -0.7305 2.1585 -0.0252 H 1 ****1 0.0623 21 H 1.7557 1.6793 -0.0193 H 1 ****1 0.0694 @BOND 1 1 2 1 2 1 10 ar 3 2 3 3 4 3 4 1 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 7 8 ar 9 8 9 ar 10 9 4 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 1 ar 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 @MOLECULE DC-LH-0000259 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0108 1.0361 -0.0869 C.ar 1 ****1 -0.0188 2 C2 -1.5757 -0.2196 -0.3258 C.ar 1 ****1 -0.0429 3 C3 -0.7564 -1.3356 -0.4942 C.ar 1 ****1 0.0252 4 C4 0.6297 -1.1954 -0.4285 C.ar 1 ****1 -0.0429 5 C5 1.1923 0.0617 -0.1920 C.ar 1 ****1 -0.0188 6 C6 0.3763 1.1832 -0.0203 C.ar 1 ****1 0.1202 7 O1 1.0427 2.3569 0.2056 O.3 1 ****1 -0.4951 8 C7 0.2345 3.5125 0.3957 C.3 1 ****1 0.0788 9 C8 -1.3378 -2.6242 -0.6815 C.1 1 ****1 -0.0663 10 C9 -1.8144 -3.7279 -0.7510 C.1 1 ****1 -0.0970 11 C10 -2.3632 -5.0887 -0.7235 C.3 1 ****1 0.0095 12 C11 -2.0447 -5.7455 0.6239 C.3 1 ****1 -0.0422 13 C12 -2.5987 -7.1682 0.7220 C.3 1 ****1 -0.0522 14 C13 -2.2490 -7.8142 2.0685 C.3 1 ****1 -0.0533 15 C14 -2.8136 -9.2322 2.1842 C.3 1 ****1 -0.0559 16 C15 -2.4613 -9.8790 3.5170 C.3 1 ****1 -0.0653 17 H -1.6214 1.8582 0.0410 H 1 ****1 0.0654 18 H -2.6014 -0.3213 -0.3777 H 1 ****1 0.0631 19 H 1.2389 -2.0188 -0.5544 H 1 ****1 0.0631 20 H 2.2182 0.1626 -0.1436 H 1 ****1 0.0654 21 H 0.8619 4.3630 0.5626 H 1 ****1 0.0660 22 H -0.4021 3.3671 1.2434 H 1 ****1 0.0660 23 H -0.3641 3.6765 -0.4759 H 1 ****1 0.0660 24 H -1.9263 -5.6647 -1.5123 H 1 ****1 0.0397 25 H -3.4242 -5.0463 -0.8557 H 1 ****1 0.0397 26 H -2.4748 -5.1542 1.4051 H 1 ****1 0.0274 27 H -0.9803 -5.8017 0.7171 H 1 ****1 0.0274 28 H -2.1815 -7.7592 -0.0663 H 1 ****1 0.0266 29 H -3.6644 -7.1207 0.6383 H 1 ****1 0.0266 30 H -2.6555 -7.2145 2.8560 H 1 ****1 0.0265 31 H -1.1832 -7.8744 2.1409 H 1 ****1 0.0265 32 H -2.4114 -9.8298 1.3931 H 1 ****1 0.0263 33 H -3.8798 -9.1700 2.1184 H 1 ****1 0.0263 34 H -1.3977 -9.9528 3.6075 H 1 ****1 0.0230 35 H -2.8921 -10.8573 3.5636 H 1 ****1 0.0230 36 H -2.8466 -9.2812 4.3165 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 3 9 1 5 4 5 ar 6 5 6 ar 7 6 1 ar 8 6 7 1 9 7 8 1 10 9 10 3 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 1 17 1 18 2 18 1 19 4 19 1 20 5 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1 @MOLECULE DC-LH-0000260 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3750 2.2901 0.1254 C.ar 1 ****1 -0.0432 2 C2 -2.0240 1.0672 0.0229 C.ar 1 ****1 -0.0451 3 C3 -1.2741 -0.1042 0.0614 C.ar 1 ****1 0.0250 4 C4 0.1091 -0.0795 0.2464 C.ar 1 ****1 -0.0451 5 C5 0.7636 1.1416 0.3391 C.ar 1 ****1 -0.0432 6 C6 0.0264 2.3273 0.2670 C.ar 1 ****1 0.0518 7 C7 -1.8864 -1.3600 -0.1373 C.1 1 ****1 -0.0663 8 C8 -2.2583 -2.4809 -0.2879 C.1 1 ****1 -0.0970 9 C9 -2.6221 -3.8800 -0.2904 C.3 1 ****1 0.0095 10 C10 -1.4082 -4.7749 -0.5133 C.3 1 ****1 -0.0422 11 C11 -1.7201 -6.2720 -0.5856 C.3 1 ****1 -0.0522 12 C12 -2.2677 -6.9011 0.7049 C.3 1 ****1 -0.0533 13 C13 -3.6419 -6.4268 1.1865 C.3 1 ****1 -0.0559 14 C14 -4.7124 -6.4863 0.1071 C.3 1 ****1 -0.0653 15 C15 0.7072 3.5806 0.3293 C.1 1 ****1 0.0992 16 N1 1.2688 4.6018 0.3729 N.1 1 ****1 -0.1909 17 H -1.9166 3.1681 0.0980 H 1 ****1 0.0631 18 H -3.0500 1.0274 -0.0806 H 1 ****1 0.0630 19 H 0.6409 -0.9614 0.3138 H 1 ****1 0.0630 20 H 1.7880 1.1738 0.4604 H 1 ****1 0.0631 21 H -3.3299 -4.0534 -1.0739 H 1 ****1 0.0397 22 H -3.0428 -4.1182 0.6641 H 1 ****1 0.0397 23 H -0.7244 -4.6157 0.2941 H 1 ****1 0.0274 24 H -1.0050 -4.5044 -1.4668 H 1 ****1 0.0274 25 H -0.8167 -6.7840 -0.8434 H 1 ****1 0.0266 26 H -2.4986 -6.3731 -1.3127 H 1 ****1 0.0266 27 H -1.5650 -6.6973 1.4856 H 1 ****1 0.0265 28 H -2.3996 -7.9372 0.4722 H 1 ****1 0.0265 29 H -3.5534 -5.4144 1.5213 H 1 ****1 0.0263 30 H -3.9472 -7.0864 1.9717 H 1 ****1 0.0263 31 H -4.4423 -5.8370 -0.6994 H 1 ****1 0.0230 32 H -5.6502 -6.1745 0.5172 H 1 ****1 0.0230 33 H -4.7976 -7.4893 -0.2558 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 3 7 1 5 4 5 ar 6 5 6 ar 7 6 1 ar 8 6 15 1 9 7 8 3 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 1 14 12 13 1 15 13 14 1 16 15 16 3 17 1 17 1 18 2 18 1 19 4 19 1 20 5 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 14 31 1 32 14 32 1 33 14 33 1 @MOLECULE DC-LH-0000261 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0949 0.9098 0.7001 C.ar 1 ****1 -0.0501 2 C2 -0.4681 -0.3632 0.8006 C.ar 1 ****1 -0.0457 3 C3 0.3212 -1.5027 0.6153 C.ar 1 ****1 0.0250 4 C4 1.6913 -1.3704 0.3843 C.ar 1 ****1 -0.0457 5 C5 2.2611 -0.0949 0.2958 C.ar 1 ****1 -0.0501 6 C6 1.4627 1.0474 0.4453 C.ar 1 ****1 0.0172 7 C7 2.0889 2.3903 0.3085 C.2 1 ****1 0.1601 8 C8 -0.3296 -2.7672 0.5156 C.1 1 ****1 -0.0663 9 C9 -1.0153 -3.7296 0.2719 C.1 1 ****1 -0.0970 10 C10 -1.9631 -4.7664 -0.1523 C.3 1 ****1 0.0095 11 C11 -3.1243 -4.1213 -0.9234 C.3 1 ****1 -0.0422 12 C12 -4.1712 -5.1175 -1.4377 C.3 1 ****1 -0.0522 13 C13 -4.8504 -5.9079 -0.3150 C.3 1 ****1 -0.0533 14 C14 -5.9249 -6.8926 -0.7846 C.3 1 ****1 -0.0559 15 C15 -5.4366 -7.9985 -1.7099 C.3 1 ****1 -0.0653 16 C16 1.4844 3.5380 1.0756 C.3 1 ****1 -0.0014 17 O1 3.0835 2.5335 -0.3976 O.2 1 ****1 -0.2924 18 H -0.4969 1.7475 0.8137 H 1 ****1 0.0625 19 H -1.4729 -0.4643 1.0129 H 1 ****1 0.0630 20 H 2.2821 -2.2100 0.2791 H 1 ****1 0.0630 21 H 3.2731 0.0048 0.1199 H 1 ****1 0.0625 22 H -2.3457 -5.2726 0.7092 H 1 ****1 0.0397 23 H -1.4617 -5.4668 -0.7871 H 1 ****1 0.0397 24 H -2.7187 -3.5977 -1.7637 H 1 ****1 0.0274 25 H -3.6281 -3.4756 -0.2348 H 1 ****1 0.0274 26 H -3.6888 -5.8084 -2.0971 H 1 ****1 0.0266 27 H -4.9315 -4.5529 -1.9358 H 1 ****1 0.0266 28 H -5.3080 -5.2098 0.3544 H 1 ****1 0.0265 29 H -4.0844 -6.4947 0.1474 H 1 ****1 0.0265 30 H -6.6782 -6.3369 -1.3029 H 1 ****1 0.0263 31 H -6.2824 -7.3820 0.0972 H 1 ****1 0.0263 32 H -5.0644 -7.5673 -2.6157 H 1 ****1 0.0230 33 H -6.2479 -8.6585 -1.9361 H 1 ****1 0.0230 34 H -4.6543 -8.5471 -1.2283 H 1 ****1 0.0230 35 H 0.6309 3.1925 1.6207 H 1 ****1 0.0309 36 H 1.1848 4.3051 0.3925 H 1 ****1 0.0309 37 H 2.2083 3.9313 1.7584 H 1 ****1 0.0309 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 3 8 1 5 4 5 ar 6 5 6 ar 7 6 1 ar 8 6 7 1 9 7 16 1 10 7 17 2 11 8 9 3 12 9 10 1 13 10 11 1 14 11 12 1 15 12 13 1 16 13 14 1 17 14 15 1 18 1 18 1 19 2 19 1 20 4 20 1 21 5 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 15 34 1 35 16 35 1 36 16 36 1 37 16 37 1 @MOLECULE DC-LH-0000262 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5848 0.2512 0.0332 C.ar 1 ****1 -0.0609 2 C2 -2.4303 -1.1294 -0.1036 C.ar 1 ****1 -0.0598 3 C3 -1.1529 -1.6899 -0.1653 C.ar 1 ****1 -0.0375 4 C4 -0.0325 -0.8619 -0.0922 C.ar 1 ****1 0.0557 5 C5 -0.1819 0.5132 0.0326 C.ar 1 ****1 0.0633 6 C6 -1.4608 1.0762 0.1010 C.ar 1 ****1 -0.0474 7 N1 1.2413 -1.4156 -0.1320 N.ar 1 ****1 -0.3067 8 C7 2.3980 -0.6868 -0.0844 C.ar 1 ****1 0.3343 9 N2 2.2637 0.7007 -0.0209 N.ar 1 ****1 -0.2281 10 C8 1.0288 1.3563 0.0995 C.ar 1 ****1 0.2688 11 O1 0.8948 2.5646 0.2800 O.2 1 ****1 -0.2665 12 O2 3.4658 -1.3003 -0.1268 O.2 1 ****1 -0.2461 13 C9 3.4518 1.5000 0.0416 C.ar 1 ****1 0.0660 14 C10 3.7194 2.5475 -0.8630 C.ar 1 ****1 0.0788 15 C11 4.8850 3.3245 -0.6760 C.ar 1 ****1 -0.0481 16 C12 5.7730 3.0631 0.3661 C.ar 1 ****1 -0.0611 17 C13 5.5193 2.0133 1.2385 C.ar 1 ****1 -0.0598 18 C14 4.3719 1.2366 1.0755 C.ar 1 ****1 -0.0370 19 C15 2.8943 2.8473 -2.0921 C.3 1 ****1 0.4193 20 F1 1.8731 1.9829 -2.3474 F 1 ****1 -0.1658 21 F2 2.3461 4.0940 -2.0742 F 1 ****1 -0.1658 22 F3 3.6619 2.8126 -3.2245 F 1 ****1 -0.1658 23 H -3.5302 0.6620 0.0842 H 1 ****1 0.0618 24 H -3.2624 -1.7374 -0.1592 H 1 ****1 0.0618 25 H -1.0382 -2.7107 -0.2643 H 1 ****1 0.0638 26 H -1.5727 2.0972 0.2011 H 1 ****1 0.0626 27 H 1.3161 -2.3950 -0.1987 H 1 ****1 0.1704 28 H 5.0829 4.1021 -1.3249 H 1 ****1 0.0624 29 H 6.6150 3.6470 0.4885 H 1 ****1 0.0618 30 H 6.1781 1.8080 2.0059 H 1 ****1 0.0618 31 H 4.1938 0.4542 1.7245 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 1 23 19 21 1 24 19 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000263 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5640 0.5285 -0.0300 C.ar 1 ****1 -0.0609 2 C2 -2.4894 -0.8641 0.0042 C.ar 1 ****1 -0.0598 3 C3 -1.2458 -1.4979 0.0347 C.ar 1 ****1 -0.0375 4 C4 -0.0801 -0.7306 0.0300 C.ar 1 ****1 0.0557 5 C5 -0.1467 0.6514 0.0071 C.ar 1 ****1 0.0633 6 C6 -1.3933 1.2890 -0.0246 C.ar 1 ****1 -0.0474 7 N1 1.1588 -1.3493 0.0336 N.ar 1 ****1 -0.3067 8 C7 2.3557 -0.6918 -0.0447 C.ar 1 ****1 0.3343 9 N2 2.3234 0.7089 -0.0333 N.ar 1 ****1 -0.2286 10 C8 1.1107 1.4244 0.0463 C.ar 1 ****1 0.2688 11 O1 0.9934 2.6394 0.2025 O.2 1 ****1 -0.2665 12 O2 3.3534 -1.4070 -0.1577 O.2 1 ****1 -0.2461 13 C9 3.5748 1.4515 -0.0687 C.ar 1 ****1 0.0549 14 C10 3.6482 2.7443 -0.6226 C.ar 1 ****1 -0.0260 15 C11 4.8469 3.4850 -0.6473 C.ar 1 ****1 0.0568 16 C12 6.0102 2.9111 -0.1246 C.ar 1 ****1 -0.0500 17 C13 5.9702 1.6326 0.4184 C.ar 1 ****1 -0.0593 18 C14 4.7672 0.9182 0.4502 C.ar 1 ****1 -0.0376 19 C15 4.8920 4.8791 -1.2229 C.3 1 ****1 0.4175 20 F1 3.6950 5.3218 -1.6973 F 1 ****1 -0.1659 21 F2 5.2977 5.8055 -0.3098 F 1 ****1 -0.1659 22 F3 5.7638 4.9806 -2.2655 F 1 ****1 -0.1659 23 H -3.4835 0.9960 -0.0593 H 1 ****1 0.0618 24 H -3.3546 -1.4266 0.0070 H 1 ****1 0.0618 25 H -1.1888 -2.5280 0.0607 H 1 ****1 0.0638 26 H -1.4464 2.3195 -0.0440 H 1 ****1 0.0626 27 H 1.1796 -2.3315 0.0970 H 1 ****1 0.1704 28 H 2.7950 3.1636 -1.0242 H 1 ****1 0.0644 29 H 6.8980 3.4369 -0.1421 H 1 ****1 0.0623 30 H 6.8304 1.2086 0.7995 H 1 ****1 0.0618 31 H 4.7553 -0.0262 0.8662 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 1 23 19 21 1 24 19 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000264 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4332 0.6780 -0.1792 C.ar 1 ****1 -0.0609 2 C2 -2.3901 -0.7084 -0.0259 C.ar 1 ****1 -0.0598 3 C3 -1.1635 -1.3599 0.1183 C.ar 1 ****1 -0.0375 4 C4 0.0178 -0.6176 0.1046 C.ar 1 ****1 0.0557 5 C5 -0.0179 0.7575 -0.0718 C.ar 1 ****1 0.0633 6 C6 -1.2474 1.4135 -0.2052 C.ar 1 ****1 -0.0474 7 N1 1.2381 -1.2537 0.2792 N.ar 1 ****1 -0.3067 8 C7 2.4500 -0.6179 0.2754 C.ar 1 ****1 0.3343 9 N2 2.4385 0.7631 0.0539 N.ar 1 ****1 -0.2286 10 C8 1.2556 1.5032 -0.1100 C.ar 1 ****1 0.2688 11 O1 1.1885 2.7263 -0.2436 O.2 1 ****1 -0.2665 12 O2 3.4495 -1.3224 0.4226 O.2 1 ****1 -0.2461 13 C9 3.6964 1.4586 -0.0196 C.ar 1 ****1 0.0544 14 C10 3.9235 2.4212 -1.0176 C.ar 1 ****1 -0.0371 15 C11 5.1612 3.0778 -1.1339 C.ar 1 ****1 -0.0482 16 C12 6.1708 2.7921 -0.2050 C.ar 1 ****1 0.0549 17 C13 5.9558 1.8524 0.8004 C.ar 1 ****1 -0.0482 18 C14 4.7337 1.1809 0.8822 C.ar 1 ****1 -0.0371 19 C15 5.4215 4.0551 -2.2527 C.3 1 ****1 0.4174 20 F1 4.3723 4.2061 -3.1081 F 1 ****1 -0.1659 21 F2 5.7206 5.3038 -1.8007 F 1 ****1 -0.1659 22 F3 6.4772 3.6787 -3.0293 F 1 ****1 -0.1659 23 H -3.3414 1.1590 -0.2732 H 1 ****1 0.0618 24 H -3.2665 -1.2532 -0.0192 H 1 ****1 0.0618 25 H -1.1310 -2.3848 0.2344 H 1 ****1 0.0638 26 H -1.2769 2.4384 -0.3224 H 1 ****1 0.0626 27 H 1.2320 -2.2288 0.4152 H 1 ****1 0.1704 28 H 3.1657 2.6511 -1.6793 H 1 ****1 0.0638 29 H 5.3237 3.7595 -1.8915 H 1 ****1 0.0624 30 H 6.7006 1.6520 1.4861 H 1 ****1 0.0624 31 H 4.5922 0.4701 1.6168 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 19 20 1 23 19 21 1 24 19 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000265 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5386 0.5508 -0.2357 C.ar 1 ****1 -0.0609 2 C2 -2.4752 -0.8130 0.0511 C.ar 1 ****1 -0.0598 3 C3 -1.2377 -1.4339 0.2308 C.ar 1 ****1 -0.0375 4 C4 -0.0665 -0.6826 0.1231 C.ar 1 ****1 0.0557 5 C5 -0.1222 0.6717 -0.1605 C.ar 1 ****1 0.0633 6 C6 -1.3628 1.2953 -0.3436 C.ar 1 ****1 -0.0474 7 N1 1.1657 -1.2888 0.3058 N.ar 1 ****1 -0.3067 8 C7 2.3663 -0.6345 0.2678 C.ar 1 ****1 0.3343 9 N2 2.3415 0.7339 -0.0296 N.ar 1 ****1 -0.2286 10 C8 1.1411 1.4262 -0.2840 C.ar 1 ****1 0.2688 11 O1 1.0438 2.5974 -0.6516 O.2 1 ****1 -0.2665 12 O2 3.3607 -1.3089 0.5415 O.2 1 ****1 -0.2461 13 C9 3.5938 1.4627 -0.0946 C.ar 1 ****1 0.0545 14 C10 3.6716 2.8162 0.2866 C.ar 1 ****1 -0.0349 15 C11 4.8784 3.5232 0.2295 C.ar 1 ****1 -0.0245 16 C12 6.0266 2.8848 -0.2110 C.ar 1 ****1 0.1235 17 C13 5.9895 1.5538 -0.5951 C.ar 1 ****1 -0.0245 18 C14 4.7812 0.8489 -0.5367 C.ar 1 ****1 -0.0349 19 F1 7.1818 3.5596 -0.2661 F 1 ****1 -0.2055 20 H -3.4539 1.0088 -0.3680 H 1 ****1 0.0618 21 H -3.3444 -1.3637 0.1306 H 1 ****1 0.0618 22 H -1.1892 -2.4428 0.4421 H 1 ****1 0.0638 23 H -1.4076 2.3038 -0.5580 H 1 ****1 0.0626 24 H 1.1781 -2.2586 0.4750 H 1 ****1 0.1704 25 H 2.8199 3.2974 0.6155 H 1 ****1 0.0639 26 H 4.9127 4.5147 0.5140 H 1 ****1 0.0647 27 H 6.8483 1.0845 -0.9227 H 1 ****1 0.0647 28 H 4.7606 -0.1422 -0.8239 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 14 25 1 28 15 26 1 29 17 27 1 30 18 28 1 @MOLECULE DC-LH-0000266 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8043 0.4715 -0.0870 C.ar 1 ****1 -0.0609 2 C2 -2.7473 -0.9195 0.0003 C.ar 1 ****1 -0.0598 3 C3 -1.5123 -1.5645 0.0792 C.ar 1 ****1 -0.0375 4 C4 -0.3392 -0.8095 0.0702 C.ar 1 ****1 0.0557 5 C5 -0.3859 0.5701 -0.0075 C.ar 1 ****1 0.0633 6 C6 -1.6248 1.2187 -0.0884 C.ar 1 ****1 -0.0474 7 N1 0.8896 -1.4401 0.1237 N.ar 1 ****1 -0.3067 8 C7 2.0954 -0.8027 0.0456 C.ar 1 ****1 0.3343 9 N2 2.0896 0.6000 0.0168 N.ar 1 ****1 -0.2286 10 C8 0.8805 1.3311 0.0282 C.ar 1 ****1 0.2688 11 O1 0.7588 2.5503 0.1169 O.2 1 ****1 -0.2665 12 O2 3.0736 -1.5503 -0.0264 O.2 1 ****1 -0.2461 13 C9 3.3610 1.3220 -0.0042 C.ar 1 ****1 0.0546 14 C10 3.4692 2.6470 -0.4617 C.ar 1 ****1 -0.0341 15 C11 4.6957 3.3323 -0.4759 C.ar 1 ****1 -0.0180 16 C12 5.8647 2.7092 -0.0544 C.ar 1 ****1 0.1202 17 C13 5.7886 1.4008 0.4014 C.ar 1 ****1 -0.0180 18 C14 4.5574 0.7286 0.4354 C.ar 1 ****1 -0.0341 19 O3 7.0002 3.4651 -0.1322 O.3 1 ****1 -0.4951 20 C15 8.2086 2.8248 0.2628 C.3 1 ****1 0.0788 21 H -3.7175 0.9479 -0.1505 H 1 ****1 0.0618 22 H -3.6189 -1.4720 0.0065 H 1 ****1 0.0618 23 H -1.4671 -2.5934 0.1439 H 1 ****1 0.0638 24 H -1.6658 2.2481 -0.1490 H 1 ****1 0.0626 25 H 0.8964 -2.4193 0.2255 H 1 ****1 0.1704 26 H 2.6218 3.1312 -0.7972 H 1 ****1 0.0639 27 H 4.7292 4.3104 -0.8034 H 1 ****1 0.0655 28 H 6.6442 0.9184 0.7179 H 1 ****1 0.0655 29 H 4.5290 -0.2377 0.7967 H 1 ****1 0.0639 30 H 9.0248 3.5090 0.1603 H 1 ****1 0.0660 31 H 8.3791 1.9704 -0.3584 H 1 ****1 0.0660 32 H 8.1301 2.5136 1.2836 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @MOLECULE DC-LH-0000267 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5905 0.5165 -0.0339 C.ar 1 ****1 -0.0609 2 C2 -2.5460 -0.8768 0.0135 C.ar 1 ****1 -0.0598 3 C3 -1.3160 -1.5370 0.0439 C.ar 1 ****1 -0.0375 4 C4 -0.1332 -0.7963 0.0207 C.ar 1 ****1 0.0557 5 C5 -0.1693 0.5850 -0.0307 C.ar 1 ****1 0.0633 6 C6 -1.4031 1.2492 -0.0552 C.ar 1 ****1 -0.0474 7 N1 1.0916 -1.4391 0.0538 N.ar 1 ****1 -0.3067 8 C7 2.3061 -0.8083 0.0640 C.ar 1 ****1 0.3343 9 N2 2.3070 0.5912 -0.0311 N.ar 1 ****1 -0.2285 10 C8 1.1040 1.3275 -0.0945 C.ar 1 ****1 0.2688 11 O1 0.9941 2.5466 -0.2520 O.2 1 ****1 -0.2665 12 O2 3.2839 -1.5449 0.1927 O.2 1 ****1 -0.2461 13 C9 3.5817 1.3051 -0.0889 C.ar 1 ****1 0.0578 14 C10 3.6876 2.6528 0.3084 C.ar 1 ****1 0.0042 15 C11 4.8870 3.3695 0.2100 C.ar 1 ****1 0.1221 16 C12 6.0390 2.7251 -0.2233 C.ar 1 ****1 -0.0198 17 C13 5.9792 1.3893 -0.6017 C.ar 1 ****1 -0.0563 18 C14 4.7629 0.6956 -0.5482 C.ar 1 ****1 -0.0374 19 O3 5.0376 4.6844 0.5628 O.3 1 ****1 -0.4950 20 C15 3.8833 5.4991 0.3663 C.3 1 ****1 0.0788 21 H -3.4996 1.0044 -0.0531 H 1 ****1 0.0618 22 H -3.4232 -1.4203 0.0261 H 1 ****1 0.0618 23 H -1.2816 -2.5677 0.0833 H 1 ****1 0.0638 24 H -1.4335 2.2802 -0.0891 H 1 ****1 0.0626 25 H 1.0892 -2.4235 0.0713 H 1 ****1 0.1704 26 H 2.8526 3.1283 0.6849 H 1 ****1 0.0675 27 H 6.9347 3.2360 -0.2639 H 1 ****1 0.0654 28 H 6.8330 0.9069 -0.9231 H 1 ****1 0.0619 29 H 4.7331 -0.2896 -0.8542 H 1 ****1 0.0638 30 H 4.0992 6.5024 0.6691 H 1 ****1 0.0660 31 H 3.0730 5.1165 0.9510 H 1 ****1 0.0660 32 H 3.6120 5.4894 -0.6687 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @MOLECULE DC-LH-0000268 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7343 0.7702 -0.5112 C.ar 1 ****1 -0.0609 2 C2 -2.7457 -0.5624 -0.0971 C.ar 1 ****1 -0.0598 3 C3 -1.5736 -1.1629 0.3681 C.ar 1 ****1 -0.0375 4 C4 -0.3907 -0.4242 0.4141 C.ar 1 ****1 0.0557 5 C5 -0.3784 0.9063 0.0184 C.ar 1 ****1 0.0633 6 C6 -1.5516 1.5084 -0.4514 C.ar 1 ****1 -0.0474 7 N1 0.7812 -1.0188 0.8631 N.ar 1 ****1 -0.3067 8 C7 1.9936 -0.3823 0.9251 C.ar 1 ****1 0.3344 9 N2 2.0248 0.9440 0.4863 N.ar 1 ****1 -0.2251 10 C8 0.8876 1.6632 0.0970 C.ar 1 ****1 0.2689 11 O1 0.8589 2.8556 -0.2032 O.2 1 ****1 -0.2665 12 O2 2.9340 -1.0057 1.4226 O.2 1 ****1 -0.2461 13 C9 3.2863 1.6224 0.4925 C.ar 1 ****1 0.0959 14 C10 3.4273 2.8254 1.2027 C.ar 1 ****1 -0.0340 15 C11 4.6565 3.4835 1.2466 C.ar 1 ****1 -0.0596 16 C12 5.7496 2.9594 0.5624 C.ar 1 ****1 -0.0582 17 C13 5.6184 1.7770 -0.1693 C.ar 1 ****1 -0.0179 18 C14 4.3949 1.0969 -0.2016 C.ar 1 ****1 0.1440 19 O3 4.1758 -0.0050 -0.9933 O.3 1 ****1 -0.4930 20 C15 5.2913 -0.8755 -1.1462 C.3 1 ****1 0.0789 21 H -3.6000 1.2095 -0.8616 H 1 ****1 0.0618 22 H -3.6224 -1.1055 -0.1346 H 1 ****1 0.0618 23 H -1.5824 -2.1478 0.6762 H 1 ****1 0.0638 24 H -1.5418 2.4954 -0.7526 H 1 ****1 0.0626 25 H 0.7386 -1.9579 1.1556 H 1 ****1 0.1704 26 H 2.6146 3.2262 1.6965 H 1 ****1 0.0639 27 H 4.7553 4.3580 1.7856 H 1 ****1 0.0618 28 H 6.6593 3.4457 0.5960 H 1 ****1 0.0619 29 H 6.4276 1.4025 -0.6890 H 1 ****1 0.0655 30 H 5.0193 -1.6966 -1.7760 H 1 ****1 0.0660 31 H 5.5894 -1.2450 -0.1873 H 1 ****1 0.0660 32 H 6.1039 -0.3393 -1.5902 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 18 19 1 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @MOLECULE DC-LH-0000269 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5620 0.5375 -0.1991 C.ar 1 ****1 -0.0609 2 C2 -2.4947 -0.8258 0.0887 C.ar 1 ****1 -0.0598 3 C3 -1.2548 -1.4455 0.2557 C.ar 1 ****1 -0.0375 4 C4 -0.0853 -0.6936 0.1343 C.ar 1 ****1 0.0557 5 C5 -0.1446 0.6601 -0.1504 C.ar 1 ****1 0.0633 6 C6 -1.3878 1.2824 -0.3207 C.ar 1 ****1 -0.0474 7 N1 1.1489 -1.2986 0.3044 N.ar 1 ****1 -0.3067 8 C7 2.3493 -0.6440 0.2522 C.ar 1 ****1 0.3343 9 N2 2.3207 0.7238 -0.0478 N.ar 1 ****1 -0.2286 10 C8 1.1169 1.4153 -0.2892 C.ar 1 ****1 0.2688 11 O1 1.0108 2.5859 -0.6568 O.2 1 ****1 -0.2665 12 O2 3.3442 -1.3213 0.5172 O.2 1 ****1 -0.2461 13 C9 3.5722 1.4530 -0.1293 C.ar 1 ****1 0.0544 14 C10 3.6550 2.8059 0.2396 C.ar 1 ****1 -0.0373 15 C11 4.8614 3.5150 0.1666 C.ar 1 ****1 -0.0569 16 C12 6.0238 2.8935 -0.2903 C.ar 1 ****1 -0.0503 17 C13 5.9643 1.5460 -0.6468 C.ar 1 ****1 -0.0569 18 C14 4.7559 0.8402 -0.5717 C.ar 1 ****1 -0.0373 19 C15 7.3229 3.6401 -0.3365 C.3 1 ****1 -0.0397 20 H -3.4790 0.9949 -0.3220 H 1 ****1 0.0618 21 H -3.3625 -1.3771 0.1783 H 1 ****1 0.0618 22 H -1.2033 -2.4541 0.4679 H 1 ****1 0.0638 23 H -1.4356 2.2906 -0.5358 H 1 ****1 0.0626 24 H 1.1636 -2.2681 0.4751 H 1 ****1 0.1704 25 H 2.8064 3.2896 0.5727 H 1 ****1 0.0638 26 H 4.8902 4.5060 0.4534 H 1 ****1 0.0621 27 H 6.8184 1.0644 -0.9689 H 1 ****1 0.0621 28 H 4.7354 -0.1539 -0.8483 H 1 ****1 0.0638 29 H 7.1635 4.6526 -0.0293 H 1 ****1 0.0278 30 H 7.7067 3.6266 -1.3352 H 1 ****1 0.0278 31 H 8.0257 3.1740 0.3220 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 14 25 1 28 15 26 1 29 17 27 1 30 18 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @MOLECULE DC-LH-0000270 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5358 0.5513 -0.2334 C.ar 1 ****1 -0.0609 2 C2 -2.4720 -0.8118 0.0564 C.ar 1 ****1 -0.0598 3 C3 -1.2342 -1.4319 0.2376 C.ar 1 ****1 -0.0375 4 C4 -0.0633 -0.6806 0.1283 C.ar 1 ****1 0.0557 5 C5 -0.1193 0.6731 -0.1582 C.ar 1 ****1 0.0633 6 C6 -1.3602 1.2959 -0.3427 C.ar 1 ****1 -0.0474 7 N1 1.1691 -1.2860 0.3123 N.ar 1 ****1 -0.3067 8 C7 2.3697 -0.6317 0.2718 C.ar 1 ****1 0.3343 9 N2 2.3445 0.7359 -0.0292 N.ar 1 ****1 -0.2286 10 C8 1.1438 1.4277 -0.2835 C.ar 1 ****1 0.2688 11 O1 1.0455 2.5984 -0.6525 O.2 1 ****1 -0.2665 12 O2 3.3640 -1.3058 0.5467 O.2 1 ****1 -0.2461 13 C9 3.5968 1.4642 -0.0979 C.ar 1 ****1 0.0544 14 C10 3.6766 2.8175 0.2778 C.ar 1 ****1 -0.0365 15 C11 4.8836 3.5261 0.2172 C.ar 1 ****1 -0.0458 16 C12 6.0375 2.8897 -0.2229 C.ar 1 ****1 0.0180 17 C13 5.9931 1.5538 -0.6020 C.ar 1 ****1 -0.0458 18 C14 4.7829 0.8503 -0.5387 C.ar 1 ****1 -0.0365 19 Br1 7.6671 3.8411 -0.3063 Br 1 ****1 -0.0503 20 H -3.4512 1.0088 -0.3667 H 1 ****1 0.0618 21 H -3.3409 -1.3627 0.1370 H 1 ****1 0.0618 22 H -1.1855 -2.4404 0.4512 H 1 ****1 0.0638 23 H -1.4052 2.3039 -0.5592 H 1 ****1 0.0626 24 H 1.1817 -2.2553 0.4843 H 1 ****1 0.1704 25 H 2.8254 3.2999 0.6059 H 1 ****1 0.0639 26 H 4.9156 4.5184 0.4989 H 1 ****1 0.0629 27 H 6.8497 1.0805 -0.9295 H 1 ****1 0.0629 28 H 4.7615 -0.1417 -0.8222 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 14 25 1 28 15 26 1 29 17 27 1 30 18 28 1 @MOLECULE DC-LH-0000271 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9881 -0.4948 -0.0435 C.ar 1 ****1 0.1243 2 C2 -3.0211 0.8958 -0.0059 C.ar 1 ****1 -0.0245 3 C3 -1.8250 1.6130 0.0111 C.ar 1 ****1 -0.0348 4 C4 -0.6115 0.9223 -0.0105 C.ar 1 ****1 0.0558 5 C5 -0.5828 -0.4621 -0.0537 C.ar 1 ****1 0.0660 6 C6 -1.7816 -1.1832 -0.0692 C.ar 1 ****1 -0.0121 7 N1 0.5809 1.6194 0.0249 N.ar 1 ****1 -0.3067 8 C7 1.8201 1.0437 0.0731 C.ar 1 ****1 0.3343 9 N2 1.8882 -0.3556 -0.0160 N.ar 1 ****1 -0.2286 10 C8 0.7242 -1.1446 -0.1128 C.ar 1 ****1 0.2688 11 O1 0.6720 -2.3629 -0.2963 O.2 1 ****1 -0.2665 12 O2 2.7548 1.8302 0.2286 O.2 1 ****1 -0.2461 13 C9 3.1956 -1.0060 -0.0250 C.ar 1 ****1 0.0546 14 C10 3.3712 -2.3474 0.3578 C.ar 1 ****1 -0.0341 15 C11 4.6340 -2.9624 0.3503 C.ar 1 ****1 -0.0180 16 C12 5.7700 -2.2523 -0.0220 C.ar 1 ****1 0.1202 17 C13 5.6250 -0.9272 -0.4093 C.ar 1 ****1 -0.0180 18 C14 4.3591 -0.3227 -0.4189 C.ar 1 ****1 -0.0341 19 O3 6.9456 -2.9464 0.0323 O.3 1 ****1 -0.4951 20 F1 -4.1388 -1.1786 -0.0585 F 1 ****1 -0.2055 21 C15 8.1205 -2.2198 -0.3108 C.3 1 ****1 0.0788 22 H -3.9250 1.3935 0.0092 H 1 ****1 0.0647 23 H -1.8367 2.6446 0.0394 H 1 ****1 0.0639 24 H -1.7698 -2.2147 -0.0995 H 1 ****1 0.0654 25 H 0.5348 2.6028 0.0148 H 1 ****1 0.1704 26 H 2.5484 -2.8961 0.6528 H 1 ****1 0.0639 27 H 4.7197 -3.9535 0.6246 H 1 ****1 0.0655 28 H 6.4547 -0.3826 -0.6922 H 1 ****1 0.0655 29 H 4.2792 0.6592 -0.7263 H 1 ****1 0.0639 30 H 8.9727 -2.8621 -0.2326 H 1 ****1 0.0660 31 H 8.2355 -1.3917 0.3570 H 1 ****1 0.0660 32 H 8.0365 -1.8593 -1.3148 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 32 21 30 1 33 21 31 1 34 21 32 1 @MOLECULE DC-LH-0000272 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5561 -0.6958 -0.0115 C.ar 1 ****1 0.1243 2 C2 -2.5896 0.6953 -0.0127 C.ar 1 ****1 -0.0245 3 C3 -1.3961 1.4177 -0.0078 C.ar 1 ****1 -0.0348 4 C4 -0.1832 0.7310 -0.0053 C.ar 1 ****1 0.0558 5 C5 -0.1562 -0.6527 -0.0051 C.ar 1 ****1 0.0660 6 C6 -1.3496 -1.3807 -0.0065 C.ar 1 ****1 -0.0121 7 N1 1.0085 1.4300 -0.0010 N.ar 1 ****1 -0.3067 8 C7 2.2469 0.8561 0.0388 C.ar 1 ****1 0.3343 9 N2 2.3138 -0.5432 0.0156 N.ar 1 ****1 -0.2285 10 C8 1.1452 -1.3388 -0.0332 C.ar 1 ****1 0.2688 11 O1 1.0774 -2.5587 -0.1439 O.2 1 ****1 -0.2665 12 O2 3.1844 1.6533 0.1265 O.2 1 ****1 -0.2461 13 C9 3.6167 -1.2013 0.0265 C.ar 1 ****1 0.0578 14 C10 3.7569 -2.5438 0.4266 C.ar 1 ****1 0.0042 15 C11 4.9868 -3.2091 0.4203 C.ar 1 ****1 0.1221 16 C12 6.1318 -2.5137 0.0511 C.ar 1 ****1 -0.0198 17 C13 6.0404 -1.1795 -0.3271 C.ar 1 ****1 -0.0563 18 C14 4.7966 -0.5402 -0.3540 C.ar 1 ****1 -0.0374 19 F1 -3.7036 -1.3841 -0.0196 F 1 ****1 -0.2055 20 O3 5.1759 -4.5205 0.7665 O.3 1 ****1 -0.4950 21 C15 4.0069 -5.2648 1.1029 C.3 1 ****1 0.0788 22 H -3.4947 1.1912 -0.0172 H 1 ****1 0.0647 23 H -1.4112 2.4496 -0.0060 H 1 ****1 0.0639 24 H -1.3334 -2.4126 -0.0037 H 1 ****1 0.0654 25 H 0.9614 2.4129 -0.0287 H 1 ****1 0.1704 26 H 2.9177 -3.0578 0.7372 H 1 ****1 0.0675 27 H 7.0487 -2.9872 0.0577 H 1 ****1 0.0654 28 H 6.8924 -0.6591 -0.5887 H 1 ****1 0.0619 29 H 4.7442 0.4435 -0.6616 H 1 ****1 0.0638 30 H 4.2825 -6.2679 1.3534 H 1 ****1 0.0660 31 H 3.3388 -5.2766 0.2672 H 1 ****1 0.0660 32 H 3.5222 -4.8084 1.9406 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 20 1 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 21 30 1 33 21 31 1 34 21 32 1 @MOLECULE DC-LH-0000273 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5314 -0.4557 0.0094 C.ar 1 ****1 0.1243 2 C2 -2.4748 0.9316 0.1104 C.ar 1 ****1 -0.0245 3 C3 -1.2352 1.5721 0.1611 C.ar 1 ****1 -0.0348 4 C4 -0.0661 0.8103 0.1079 C.ar 1 ****1 0.0558 5 C5 -0.1321 -0.5732 -0.0105 C.ar 1 ****1 0.0660 6 C6 -1.3723 -1.2177 -0.0535 C.ar 1 ****1 -0.0121 7 N1 1.1723 1.4357 0.1644 N.ar 1 ****1 -0.3067 8 C7 2.3742 0.7767 0.1095 C.ar 1 ****1 0.3344 9 N2 2.3168 -0.6162 0.0172 N.ar 1 ****1 -0.2251 10 C8 1.1242 -1.3430 -0.0922 C.ar 1 ****1 0.2690 11 O1 1.0336 -2.5609 -0.2305 O.2 1 ****1 -0.2665 12 O2 3.3943 1.4684 0.0742 O.2 1 ****1 -0.2461 13 C9 3.5519 -1.3412 -0.0265 C.ar 1 ****1 0.0959 14 C10 4.5196 -1.1971 0.9871 C.ar 1 ****1 0.1440 15 C11 5.7144 -1.9240 0.9121 C.ar 1 ****1 -0.0179 16 C12 5.9617 -2.7679 -0.1730 C.ar 1 ****1 -0.0582 17 C13 5.0102 -2.9105 -1.1784 C.ar 1 ****1 -0.0596 18 C14 3.8062 -2.2108 -1.1001 C.ar 1 ****1 -0.0340 19 F1 -3.7237 -1.0633 -0.0301 F 1 ****1 -0.2055 20 O3 4.1802 -0.4369 2.0803 O.3 1 ****1 -0.4930 21 C15 5.2675 0.2272 2.7158 C.3 1 ****1 0.0789 22 H -3.3454 1.4844 0.1475 H 1 ****1 0.0647 23 H -1.1834 2.6000 0.2373 H 1 ****1 0.0639 24 H -1.4253 -2.2454 -0.1308 H 1 ****1 0.0654 25 H 1.1889 2.4163 0.2494 H 1 ****1 0.1704 26 H 6.4165 -1.8355 1.6634 H 1 ****1 0.0655 27 H 6.8520 -3.2868 -0.2293 H 1 ****1 0.0619 28 H 5.1950 -3.5330 -1.9806 H 1 ****1 0.0618 29 H 3.0952 -2.3331 -1.8381 H 1 ****1 0.0639 30 H 4.9035 0.7894 3.5502 H 1 ****1 0.0660 31 H 5.7383 0.8883 2.0184 H 1 ****1 0.0660 32 H 5.9780 -0.4969 3.0561 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 14 20 1 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 21 30 1 33 21 31 1 34 21 32 1 @MOLECULE DC-LH-0000274 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5049 -0.6715 -0.1135 C.ar 1 ****1 0.1243 2 C2 -2.5206 0.7119 0.0370 C.ar 1 ****1 -0.0245 3 C3 -1.3155 1.4107 0.1192 C.ar 1 ****1 -0.0348 4 C4 -0.1098 0.7092 0.0500 C.ar 1 ****1 0.0558 5 C5 -0.1002 -0.6673 -0.1117 C.ar 1 ****1 0.0660 6 C6 -1.3069 -1.3705 -0.1930 C.ar 1 ****1 -0.0121 7 N1 1.0931 1.3851 0.1585 N.ar 1 ****1 -0.3067 8 C7 2.3236 0.7863 0.1802 C.ar 1 ****1 0.3343 9 N2 2.3679 -0.6004 -0.0192 N.ar 1 ****1 -0.2286 10 C8 1.1980 -1.3588 -0.2245 C.ar 1 ****1 0.2688 11 O1 1.1467 -2.5460 -0.5487 O.2 1 ****1 -0.2665 12 O2 3.2762 1.5311 0.4143 O.2 1 ****1 -0.2461 13 C9 3.6578 -1.2753 -0.0523 C.ar 1 ****1 0.0549 14 C10 3.7904 -2.6287 0.3152 C.ar 1 ****1 -0.0260 15 C11 5.0272 -3.3030 0.2698 C.ar 1 ****1 0.0568 16 C12 6.1684 -2.6015 -0.1314 C.ar 1 ****1 -0.0500 17 C13 6.0701 -1.2624 -0.4890 C.ar 1 ****1 -0.0593 18 C14 4.8304 -0.6135 -0.4554 C.ar 1 ****1 -0.0376 19 F1 -3.6640 -1.3374 -0.1852 F 1 ****1 -0.2055 20 C15 5.1363 -4.7613 0.6426 C.3 1 ****1 0.4175 21 F2 3.9549 -5.3279 1.0128 F 1 ****1 -0.1659 22 F3 5.6126 -5.5247 -0.3804 F 1 ****1 -0.1659 23 F4 5.9885 -4.9665 1.6859 F 1 ****1 -0.1659 24 H -3.4184 1.2183 0.0876 H 1 ****1 0.0647 25 H -1.3152 2.4367 0.2301 H 1 ****1 0.0639 26 H -1.3071 -2.3958 -0.3105 H 1 ****1 0.0654 27 H 1.0614 2.3668 0.2248 H 1 ****1 0.1704 28 H 2.9531 -3.1442 0.6285 H 1 ****1 0.0644 29 H 7.0833 -3.0782 -0.1620 H 1 ****1 0.0623 30 H 6.9139 -0.7446 -0.7803 H 1 ****1 0.0618 31 H 4.7758 0.3785 -0.7344 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 20 1 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000275 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3874 -0.5235 -0.0913 C.ar 1 ****1 0.1243 2 C2 -2.3210 0.8617 0.0257 C.ar 1 ****1 -0.0245 3 C3 -1.0766 1.4895 0.0944 C.ar 1 ****1 -0.0348 4 C4 0.0853 0.7161 0.0453 C.ar 1 ****1 0.0558 5 C5 0.0133 -0.6620 -0.0839 C.ar 1 ****1 0.0660 6 C6 -1.2330 -1.2940 -0.1512 C.ar 1 ****1 -0.0121 7 N1 1.3261 1.3215 0.1424 N.ar 1 ****1 -0.3067 8 C7 2.5186 0.6512 0.1820 C.ar 1 ****1 0.3343 9 N2 2.4810 -0.7395 0.0116 N.ar 1 ****1 -0.2286 10 C8 1.2682 -1.4318 -0.1786 C.ar 1 ****1 0.2688 11 O1 1.1464 -2.6206 -0.4762 O.2 1 ****1 -0.2665 12 O2 3.5132 1.3429 0.4047 O.2 1 ****1 -0.2461 13 C9 3.7290 -1.4898 -0.0069 C.ar 1 ****1 0.0544 14 C10 3.7821 -2.8415 0.3857 C.ar 1 ****1 -0.0371 15 C11 4.9769 -3.5884 0.3528 C.ar 1 ****1 -0.0482 16 C12 6.1572 -2.9630 -0.0610 C.ar 1 ****1 0.0549 17 C13 6.1377 -1.6272 -0.4428 C.ar 1 ****1 -0.0482 18 C14 4.9385 -0.9059 -0.4215 C.ar 1 ****1 -0.0371 19 F1 -3.5840 -1.1209 -0.1495 F 1 ****1 -0.2055 20 C15 4.9999 -5.0438 0.7513 C.3 1 ****1 0.4174 21 F2 3.7878 -5.5326 1.1330 F 1 ****1 -0.1659 22 F3 5.4277 -5.8521 -0.2587 F 1 ****1 -0.1659 23 F4 5.8409 -5.2809 1.7970 F 1 ****1 -0.1659 24 H -3.1873 1.4215 0.0614 H 1 ****1 0.0647 25 H -1.0155 2.5160 0.1806 H 1 ****1 0.0639 26 H -1.2940 -2.3200 -0.2441 H 1 ****1 0.0654 27 H 1.3527 2.3047 0.1861 H 1 ****1 0.1704 28 H 2.9162 -3.3008 0.7086 H 1 ****1 0.0638 29 H 4.9807 -4.5825 0.6300 H 1 ****1 0.0624 30 H 7.0104 -1.1653 -0.7430 H 1 ****1 0.0624 31 H 4.9424 0.0824 -0.7187 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000276 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3833 -0.7343 0.4153 C.ar 1 ****1 0.1243 2 C2 -2.4713 0.6314 0.1631 C.ar 1 ****1 -0.0245 3 C3 -1.3131 1.3573 -0.1183 C.ar 1 ****1 -0.0349 4 C4 -0.0797 0.7019 -0.1424 C.ar 1 ****1 0.0537 5 C5 0.0005 -0.6603 0.1083 C.ar 1 ****1 0.0659 6 C6 -1.1590 -1.3899 0.3920 C.ar 1 ****1 -0.0121 7 N1 1.0752 1.4147 -0.4357 N.ar 1 ****1 -0.3343 8 C7 2.3288 0.8625 -0.5220 C.ar 1 ****1 0.1656 9 N2 2.4421 -0.5053 -0.2133 N.ar 1 ****1 -0.2563 10 C8 1.3226 -1.3133 0.0857 C.ar 1 ****1 0.2669 11 O1 1.3509 -2.5123 0.3637 O.2 1 ****1 -0.2665 12 S1 3.5150 1.9250 -1.0711 S.2 1 ****1 -0.0124 13 C9 3.7280 -1.1600 -0.1766 C.ar 1 ****1 0.0519 14 C10 3.9277 -2.3775 -0.8461 C.ar 1 ****1 -0.0377 15 C11 5.1658 -3.0247 -0.8056 C.ar 1 ****1 -0.0598 16 C12 6.2198 -2.4699 -0.0851 C.ar 1 ****1 -0.0616 17 C13 6.0341 -1.2734 0.6020 C.ar 1 ****1 -0.0598 18 C14 4.7955 -0.6260 0.5616 C.ar 1 ****1 -0.0377 19 F1 -3.4977 -1.4254 0.6851 F 1 ****1 -0.2055 20 H -3.3881 1.1048 0.1841 H 1 ****1 0.0647 21 H -1.3674 2.3704 -0.3072 H 1 ****1 0.0639 22 H -1.1053 -2.4029 0.5817 H 1 ****1 0.0654 23 H 0.9889 2.3828 -0.5926 H 1 ****1 0.1678 24 H 3.1495 -2.8006 -1.3756 H 1 ****1 0.0638 25 H 5.2988 -3.9150 -1.3103 H 1 ****1 0.0618 26 H 7.1361 -2.9441 -0.0605 H 1 ****1 0.0618 27 H 6.8121 -0.8636 1.1423 H 1 ****1 0.0618 28 H 4.6645 0.2560 1.0812 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 14 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 18 28 1 @MOLECULE DC-LH-0000277 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2674 -0.6731 -0.5070 C.ar 1 ****1 0.1243 2 C2 -2.4544 0.6280 -0.0494 C.ar 1 ****1 -0.0245 3 C3 -1.3511 1.3875 0.3422 C.ar 1 ****1 -0.0349 4 C4 -0.0724 0.8298 0.2706 C.ar 1 ****1 0.0537 5 C5 0.1068 -0.4694 -0.1891 C.ar 1 ****1 0.0659 6 C6 -0.9977 -1.2324 -0.5815 C.ar 1 ****1 -0.0121 7 N1 1.0293 1.5822 0.6622 N.ar 1 ****1 -0.3343 8 C7 2.3268 1.1386 0.6036 C.ar 1 ****1 0.1657 9 N2 2.5216 -0.1775 0.1619 N.ar 1 ****1 -0.2527 10 C8 1.4707 -1.0330 -0.2250 C.ar 1 ****1 0.2670 11 O1 1.5845 -2.2199 -0.5300 O.2 1 ****1 -0.2665 12 S1 3.4894 2.2783 1.0328 S.2 1 ****1 -0.0124 13 C9 3.8394 -0.7435 0.1079 C.ar 1 ****1 0.0934 14 C10 4.3943 -1.1664 -1.1159 C.ar 1 ****1 0.1440 15 C11 5.6775 -1.7252 -1.1345 C.ar 1 ****1 -0.0179 16 C12 6.3931 -1.8906 0.0541 C.ar 1 ****1 -0.0582 17 C13 5.8379 -1.4930 1.2676 C.ar 1 ****1 -0.0596 18 C14 4.5659 -0.9221 1.2965 C.ar 1 ****1 -0.0341 19 F1 -3.3309 -1.3972 -0.8771 F 1 ****1 -0.2055 20 O2 3.6736 -0.9089 -2.2569 O.3 1 ****1 -0.4930 21 C15 3.8409 -1.8634 -3.3008 C.3 1 ****1 0.0789 22 H -3.4040 1.0290 0.0001 H 1 ****1 0.0647 23 H -1.4789 2.3535 0.6819 H 1 ****1 0.0639 24 H -0.8712 -2.1983 -0.9219 H 1 ****1 0.0654 25 H 0.8683 2.4915 1.0035 H 1 ****1 0.1678 26 H 6.0973 -2.0167 -2.0310 H 1 ****1 0.0655 27 H 7.3363 -2.3088 0.0325 H 1 ****1 0.0619 28 H 6.3671 -1.6207 2.1444 H 1 ****1 0.0618 29 H 4.1558 -0.6289 2.1970 H 1 ****1 0.0639 30 H 3.2442 -1.5797 -4.1424 H 1 ****1 0.0660 31 H 3.5335 -2.8281 -2.9545 H 1 ****1 0.0660 32 H 4.8705 -1.8995 -3.5895 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 14 20 1 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 21 30 1 33 21 31 1 34 21 32 1 @MOLECULE DC-LH-0000278 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4368 -0.8865 0.0837 C.ar 1 ****1 0.1243 2 C2 -2.7043 0.4789 0.0448 C.ar 1 ****1 -0.0245 3 C3 -1.6489 1.3873 -0.0437 C.ar 1 ****1 -0.0349 4 C4 -0.3364 0.9131 -0.0894 C.ar 1 ****1 0.0537 5 C5 -0.0775 -0.4510 -0.0614 C.ar 1 ****1 0.0659 6 C6 -1.1334 -1.3638 0.0297 C.ar 1 ****1 -0.0121 7 N1 0.7188 1.8134 -0.1635 N.ar 1 ****1 -0.3343 8 C7 2.0422 1.4555 -0.2210 C.ar 1 ****1 0.1656 9 N2 2.3247 0.0796 -0.1842 N.ar 1 ****1 -0.2562 10 C8 1.3218 -0.9123 -0.1223 C.ar 1 ****1 0.2669 11 O1 1.5152 -2.1255 -0.0901 O.2 1 ****1 -0.2665 12 S1 3.1091 2.7448 -0.4024 S.2 1 ****1 -0.0124 13 C9 3.6798 -0.3988 -0.2316 C.ar 1 ****1 0.0553 14 C10 4.0637 -1.3111 -1.2288 C.ar 1 ****1 0.0041 15 C11 5.3739 -1.7889 -1.2917 C.ar 1 ****1 0.1221 16 C12 6.3023 -1.3648 -0.3392 C.ar 1 ****1 -0.0198 17 C13 5.9303 -0.4735 0.6668 C.ar 1 ****1 -0.0563 18 C14 4.6225 0.0074 0.7218 C.ar 1 ****1 -0.0374 19 F1 -3.4540 -1.7520 0.1754 F 1 ****1 -0.2055 20 O2 5.8643 -2.6598 -2.2267 O.3 1 ****1 -0.4950 21 C15 4.9489 -3.1130 -3.2175 C.3 1 ****1 0.0788 22 H -3.6784 0.8177 0.0811 H 1 ****1 0.0647 23 H -1.8369 2.4015 -0.0751 H 1 ****1 0.0639 24 H -0.9467 -2.3784 0.0564 H 1 ****1 0.0654 25 H 0.5024 2.7738 -0.1755 H 1 ****1 0.1678 26 H 3.3697 -1.6315 -1.9221 H 1 ****1 0.0675 27 H 7.2726 -1.7139 -0.3800 H 1 ****1 0.0654 28 H 6.6222 -0.1702 1.3699 H 1 ****1 0.0619 29 H 4.3479 0.6653 1.4680 H 1 ****1 0.0638 30 H 5.4488 -3.7836 -3.8848 H 1 ****1 0.0660 31 H 4.5752 -2.2749 -3.7678 H 1 ****1 0.0660 32 H 4.1345 -3.6212 -2.7449 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 20 1 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 21 30 1 33 21 31 1 34 21 32 1 @MOLECULE DC-LH-0000279 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6080 0.6387 -0.2039 C.ar 1 ****1 -0.0609 2 C2 -2.6511 -0.7388 0.0133 C.ar 1 ****1 -0.0598 3 C3 -1.4670 -1.4625 0.1658 C.ar 1 ****1 -0.0376 4 C4 -0.2401 -0.8009 0.1032 C.ar 1 ****1 0.0535 5 C5 -0.1907 0.5677 -0.1140 C.ar 1 ****1 0.0632 6 C6 -1.3772 1.2942 -0.2716 C.ar 1 ****1 -0.0474 7 N1 0.9391 -1.5143 0.2720 N.ar 1 ****1 -0.3343 8 C7 2.1905 -0.9535 0.2802 C.ar 1 ****1 0.1656 9 N2 2.2646 0.4272 0.0259 N.ar 1 ****1 -0.2563 10 C8 1.1246 1.2307 -0.1882 C.ar 1 ****1 0.2668 11 O1 1.1366 2.4297 -0.4693 O.2 1 ****1 -0.2665 12 S1 3.4343 -2.0189 0.6729 S.2 1 ****1 -0.0124 13 C9 3.5323 1.0988 -0.0628 C.ar 1 ****1 0.0521 14 C10 4.5203 0.6551 -0.9501 C.ar 1 ****1 -0.0342 15 C11 5.7467 1.3212 -1.0488 C.ar 1 ****1 -0.0180 16 C12 6.0013 2.4456 -0.2648 C.ar 1 ****1 0.1202 17 C13 5.0161 2.8995 0.6130 C.ar 1 ****1 -0.0180 18 C14 3.7867 2.2401 0.7083 C.ar 1 ****1 -0.0342 19 O2 7.1540 3.1816 -0.2711 O.3 1 ****1 -0.4951 20 C15 8.1582 2.7804 -1.1950 C.3 1 ****1 0.0788 21 H -3.4844 1.1723 -0.3142 H 1 ****1 0.0618 22 H -3.5607 -1.2240 0.0613 H 1 ****1 0.0618 23 H -1.4989 -2.4818 0.3240 H 1 ****1 0.0638 24 H -1.3419 2.3122 -0.4376 H 1 ****1 0.0626 25 H 0.8723 -2.4889 0.3941 H 1 ****1 0.1678 26 H 4.3416 -0.1736 -1.5386 H 1 ****1 0.0639 27 H 6.4661 0.9787 -1.7048 H 1 ****1 0.0655 28 H 5.1966 3.7304 1.1979 H 1 ****1 0.0655 29 H 3.0621 2.5966 1.3509 H 1 ****1 0.0639 30 H 9.0049 3.4284 -1.1052 H 1 ****1 0.0660 31 H 7.7700 2.8368 -2.1905 H 1 ****1 0.0660 32 H 8.4551 1.7743 -0.9845 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @MOLECULE DC-LH-0000280 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3021 0.1499 1.2786 C.ar 1 ****1 -0.0609 2 C2 -2.4506 -0.8463 0.3130 C.ar 1 ****1 -0.0598 3 C3 -1.3675 -1.2127 -0.4889 C.ar 1 ****1 -0.0376 4 C4 -0.1363 -0.5773 -0.3205 C.ar 1 ****1 0.0535 5 C5 0.0158 0.4144 0.6378 C.ar 1 ****1 0.0632 6 C6 -1.0686 0.7814 1.4438 C.ar 1 ****1 -0.0474 7 N1 0.9426 -0.9367 -1.1218 N.ar 1 ****1 -0.3343 8 C7 2.1814 -0.3501 -1.0556 C.ar 1 ****1 0.1656 9 N2 2.3530 0.6490 -0.0857 N.ar 1 ****1 -0.2561 10 C8 1.3344 1.0574 0.7971 C.ar 1 ****1 0.2668 11 O1 1.4615 1.8819 1.7022 O.2 1 ****1 -0.2665 12 S1 3.2934 -0.8905 -2.1980 S.2 1 ****1 -0.0124 13 C9 3.6309 1.2741 0.0982 C.ar 1 ****1 0.0548 14 C10 3.8281 2.6442 -0.1721 C.ar 1 ****1 -0.0264 15 C11 5.0889 3.2107 0.0817 C.ar 1 ****1 -0.0569 16 C12 6.1402 2.4329 0.5685 C.ar 1 ****1 -0.0614 17 C13 5.9458 1.0788 0.8206 C.ar 1 ****1 -0.0598 18 C14 4.6969 0.5022 0.5915 C.ar 1 ****1 -0.0374 19 C15 2.7380 3.5329 -0.7044 C.3 1 ****1 -0.0377 20 H -3.1037 0.4194 1.8702 H 1 ****1 0.0618 21 H -3.3628 -1.3133 0.1911 H 1 ****1 0.0618 22 H -1.4771 -1.9499 -1.2027 H 1 ****1 0.0638 23 H -0.9560 1.5173 2.1585 H 1 ****1 0.0626 24 H 0.8089 -1.6580 -1.7784 H 1 ****1 0.1678 25 H 5.2394 4.2163 -0.0945 H 1 ****1 0.0621 26 H 7.0624 2.8626 0.7417 H 1 ****1 0.0618 27 H 6.7242 0.5022 1.1764 H 1 ****1 0.0618 28 H 4.5540 -0.5011 0.7862 H 1 ****1 0.0638 29 H 1.8462 2.9586 -0.8445 H 1 ****1 0.0278 30 H 3.0439 3.9507 -1.6408 H 1 ****1 0.0278 31 H 2.5484 4.3217 -0.0068 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 18 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @MOLECULE DC-LH-0000281 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4807 0.4498 -0.5324 C.ar 1 ****1 -0.0609 2 C2 -2.4538 -0.8316 0.0180 C.ar 1 ****1 -0.0598 3 C3 -1.2408 -1.3972 0.4162 C.ar 1 ****1 -0.0376 4 C4 -0.0565 -0.6751 0.2600 C.ar 1 ****1 0.0535 5 C5 -0.0772 0.5986 -0.2843 C.ar 1 ****1 0.0632 6 C6 -1.2930 1.1668 -0.6852 C.ar 1 ****1 -0.0474 7 N1 1.1503 -1.2296 0.6673 N.ar 1 ****1 -0.3343 8 C7 2.3629 -0.5922 0.5897 C.ar 1 ****1 0.1656 9 N2 2.3747 0.6779 -0.0150 N.ar 1 ****1 -0.2563 10 C8 1.1958 1.3272 -0.4459 C.ar 1 ****1 0.2668 11 O1 1.1373 2.4371 -0.9765 O.2 1 ****1 -0.2665 12 S1 3.6314 -1.4276 1.3190 S.2 1 ****1 -0.0124 13 C9 3.6112 1.3877 -0.2393 C.ar 1 ****1 0.0521 14 C10 3.7420 2.7319 0.1471 C.ar 1 ****1 -0.0348 15 C11 4.9288 3.4448 -0.0826 C.ar 1 ****1 -0.0485 16 C12 6.0053 2.7962 -0.6941 C.ar 1 ****1 -0.0587 17 C13 5.8852 1.4692 -1.1017 C.ar 1 ****1 -0.0596 18 C14 4.6942 0.7727 -0.8834 C.ar 1 ****1 -0.0377 19 C15 5.0581 4.8671 0.3762 C.3 1 ****1 -0.0396 20 H -3.3776 0.8672 -0.8263 H 1 ****1 0.0618 21 H -3.3316 -1.3624 0.1310 H 1 ****1 0.0618 22 H -1.2201 -2.3449 0.8242 H 1 ****1 0.0638 23 H -1.3106 2.1146 -1.0930 H 1 ****1 0.0626 24 H 1.1344 -2.1420 1.0367 H 1 ****1 0.1678 25 H 2.9495 3.2047 0.6091 H 1 ****1 0.0641 26 H 6.8923 3.3019 -0.8443 H 1 ****1 0.0620 27 H 6.6782 0.9997 -1.5661 H 1 ****1 0.0618 28 H 4.6105 -0.2060 -1.1999 H 1 ****1 0.0638 29 H 4.1359 5.1853 0.8158 H 1 ****1 0.0278 30 H 5.2886 5.4924 -0.4609 H 1 ****1 0.0278 31 H 5.8420 4.9382 1.1010 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 14 25 1 28 16 26 1 29 17 27 1 30 18 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @MOLECULE DC-LH-0000282 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3525 0.4450 0.8835 C.ar 1 ****1 -0.0609 2 C2 -2.4397 -0.7578 0.1814 C.ar 1 ****1 -0.0598 3 C3 -1.3051 -1.2995 -0.4269 C.ar 1 ****1 -0.0376 4 C4 -0.0836 -0.6316 -0.3301 C.ar 1 ****1 0.0535 5 C5 0.0069 0.5653 0.3677 C.ar 1 ****1 0.0632 6 C6 -1.1287 1.1088 0.9792 C.ar 1 ****1 -0.0474 7 N1 1.0484 -1.1677 -0.9388 N.ar 1 ****1 -0.3343 8 C7 2.2826 -0.5684 -0.9290 C.ar 1 ****1 0.1656 9 N2 2.3862 0.6400 -0.2287 N.ar 1 ****1 -0.2552 10 C8 1.3162 1.2386 0.4611 C.ar 1 ****1 0.2668 11 O1 1.4011 2.2522 1.1543 O.2 1 ****1 -0.2665 12 S1 3.4866 -1.3614 -1.7963 S.2 1 ****1 -0.0124 13 C9 3.6376 1.3289 -0.1480 C.ar 1 ****1 0.0658 14 C10 3.8679 2.5306 -0.8390 C.ar 1 ****1 0.0418 15 C11 5.0925 3.1923 -0.7048 C.ar 1 ****1 -0.0458 16 C12 6.0882 2.6642 0.1185 C.ar 1 ****1 -0.0606 17 C13 5.8664 1.4731 0.8073 C.ar 1 ****1 -0.0597 18 C14 4.6465 0.8073 0.6775 C.ar 1 ****1 -0.0366 19 Br1 2.5939 3.2716 -2.0402 Br 1 ****1 -0.0482 20 H -3.1924 0.8434 1.3316 H 1 ****1 0.0618 21 H -3.3450 -1.2485 0.1114 H 1 ****1 0.0618 22 H -1.3697 -2.1893 -0.9456 H 1 ****1 0.0638 23 H -1.0612 1.9976 1.4992 H 1 ****1 0.0626 24 H 0.9574 -2.0301 -1.4049 H 1 ****1 0.1678 25 H 5.2604 4.0732 -1.2156 H 1 ****1 0.0629 26 H 6.9898 3.1564 0.2174 H 1 ****1 0.0618 27 H 6.6047 1.0830 1.4138 H 1 ****1 0.0618 28 H 4.4852 -0.0732 1.1910 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 18 28 1 @MOLECULE DC-LH-0000283 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3787 -0.7283 0.4355 C.ar 1 ****1 0.1243 2 C2 -2.4706 0.6301 0.1477 C.ar 1 ****1 -0.0245 3 C3 -1.3145 1.3521 -0.1525 C.ar 1 ****1 -0.0349 4 C4 -0.0793 0.6999 -0.1595 C.ar 1 ****1 0.0537 5 C5 0.0043 -0.6553 0.1269 C.ar 1 ****1 0.0659 6 C6 -1.1526 -1.3809 0.4296 C.ar 1 ****1 -0.0121 7 N1 1.0742 1.4085 -0.4708 N.ar 1 ****1 -0.3343 8 C7 2.3287 0.8571 -0.5445 C.ar 1 ****1 0.1656 9 N2 2.4444 -0.5029 -0.2043 N.ar 1 ****1 -0.2563 10 C8 1.3282 -1.3041 0.1221 C.ar 1 ****1 0.2669 11 O1 1.3672 -2.4929 0.4390 O.2 1 ****1 -0.2665 12 S1 3.5164 1.9048 -1.1167 S.2 1 ****1 -0.0124 13 C9 3.7300 -1.1572 -0.1584 C.ar 1 ****1 0.0533 14 C10 3.9274 -2.3827 -0.8135 C.ar 1 ****1 -0.0193 15 C11 5.1665 -3.0220 -0.7578 C.ar 1 ****1 0.0429 16 C12 6.2221 -2.4628 -0.0427 C.ar 1 ****1 -0.0433 17 C13 6.0349 -1.2576 0.6296 C.ar 1 ****1 -0.0584 18 C14 4.7957 -0.6123 0.5761 C.ar 1 ****1 -0.0376 19 F1 -3.4911 -1.4152 0.7234 F 1 ****1 -0.2055 20 Cl1 5.3959 -4.5141 -1.5854 Cl 1 ****1 -0.0835 21 H -3.3887 1.1012 0.1562 H 1 ****1 0.0647 22 H -1.3718 2.3598 -0.3677 H 1 ****1 0.0639 23 H -1.0958 -2.3885 0.6457 H 1 ****1 0.0654 24 H 0.9856 2.3723 -0.6510 H 1 ****1 0.1678 25 H 3.1513 -2.8137 -1.3397 H 1 ****1 0.0653 26 H 7.1375 -2.9383 -0.0111 H 1 ****1 0.0632 27 H 6.8109 -0.8407 1.1673 H 1 ****1 0.0619 28 H 4.6624 0.2765 1.0832 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 20 1 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 14 25 1 28 16 26 1 29 17 27 1 30 18 28 1 @MOLECULE DC-LH-0000284 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3470 -0.8645 0.0380 C.ar 1 ****1 0.1243 2 C2 -2.4960 0.5192 0.0370 C.ar 1 ****1 -0.0245 3 C3 -1.3643 1.3358 0.0201 C.ar 1 ****1 -0.0349 4 C4 -0.0956 0.7517 0.0036 C.ar 1 ****1 0.0537 5 C5 0.0447 -0.6295 -0.0063 C.ar 1 ****1 0.0659 6 C6 -1.0876 -1.4502 0.0158 C.ar 1 ****1 -0.0121 7 N1 1.0355 1.5587 -0.0114 N.ar 1 ****1 -0.3343 8 C7 2.3240 1.0881 -0.0521 C.ar 1 ****1 0.1656 9 N2 2.4875 -0.3077 -0.0351 N.ar 1 ****1 -0.2563 10 C8 1.4010 -1.2080 -0.0328 C.ar 1 ****1 0.2669 11 O1 1.4902 -2.4351 -0.0236 O.2 1 ****1 -0.2665 12 S1 3.5032 2.2813 -0.1945 S.2 1 ****1 -0.0124 13 C9 3.7979 -0.9013 -0.0299 C.ar 1 ****1 0.0524 14 C10 4.1471 -1.8465 -1.0073 C.ar 1 ****1 -0.0260 15 C11 5.4217 -2.4365 -1.0237 C.ar 1 ****1 0.0568 16 C12 6.3442 -2.0863 -0.0271 C.ar 1 ****1 -0.0500 17 C13 5.9998 -1.1673 0.9630 C.ar 1 ****1 -0.0593 18 C14 4.7340 -0.5784 0.9618 C.ar 1 ****1 -0.0376 19 F1 -3.4365 -1.6421 0.0604 F 1 ****1 -0.2055 20 C15 5.8080 -3.4255 -2.0947 C.3 1 ****1 0.4175 21 F2 4.8234 -3.6621 -3.0057 F 1 ****1 -0.1659 22 F3 6.8862 -3.0090 -2.8168 F 1 ****1 -0.1659 23 F4 6.1491 -4.6418 -1.5865 F 1 ****1 -0.1659 24 H -3.4385 0.9393 0.0487 H 1 ****1 0.0647 25 H -1.4640 2.3629 0.0198 H 1 ****1 0.0639 26 H -0.9887 -2.4774 0.0156 H 1 ****1 0.0654 27 H 0.9036 2.5341 0.0084 H 1 ****1 0.1678 28 H 3.4557 -2.1123 -1.7259 H 1 ****1 0.0644 29 H 7.2843 -2.5118 -0.0266 H 1 ****1 0.0623 30 H 6.6816 -0.9220 1.6978 H 1 ****1 0.0618 31 H 4.4853 0.1009 1.6978 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 20 1 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000285 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3034 -0.6614 -0.0511 C.ar 1 ****1 0.1243 2 C2 -2.3155 0.7284 0.0205 C.ar 1 ****1 -0.0245 3 C3 -1.1087 1.4282 0.0649 C.ar 1 ****1 -0.0349 4 C4 0.0965 0.7227 0.0369 C.ar 1 ****1 0.0537 5 C5 0.1004 -0.6632 -0.0419 C.ar 1 ****1 0.0659 6 C6 -1.1076 -1.3671 -0.0833 C.ar 1 ****1 -0.0121 7 N1 1.3018 1.4125 0.0778 N.ar 1 ****1 -0.3343 8 C7 2.5380 0.8187 0.0312 C.ar 1 ****1 0.1656 9 N2 2.5640 -0.5865 -0.0072 N.ar 1 ****1 -0.2563 10 C8 1.3931 -1.3726 -0.0680 C.ar 1 ****1 0.2669 11 O1 1.3560 -2.6017 -0.1091 O.2 1 ****1 -0.2665 12 S1 3.8304 1.8949 -0.0499 S.2 1 ****1 -0.0124 13 C9 3.8102 -1.3081 0.0139 C.ar 1 ****1 0.0519 14 C10 4.7530 -1.0935 1.0313 C.ar 1 ****1 -0.0371 15 C11 5.9639 -1.8075 1.0619 C.ar 1 ****1 -0.0482 16 C12 6.2235 -2.7491 0.0557 C.ar 1 ****1 0.0549 17 C13 5.2872 -2.9840 -0.9491 C.ar 1 ****1 -0.0482 18 C14 4.0852 -2.2747 -0.9639 C.ar 1 ****1 -0.0371 19 F1 -3.4643 -1.3271 -0.0894 F 1 ****1 -0.2055 20 C15 6.9734 -1.5835 2.1601 C.3 1 ****1 0.4174 21 F2 6.5791 -0.6664 3.0871 F 1 ****1 -0.1659 22 F3 7.2435 -2.7222 2.8574 F 1 ****1 -0.1659 23 F4 8.1718 -1.1441 1.6859 F 1 ****1 -0.1659 24 H -3.2121 1.2389 0.0407 H 1 ****1 0.0647 25 H -1.1069 2.4588 0.1181 H 1 ****1 0.0639 26 H -1.1103 -2.3977 -0.1369 H 1 ****1 0.0654 27 H 1.2665 2.3941 0.1447 H 1 ****1 0.1678 28 H 4.5541 -0.4001 1.7694 H 1 ****1 0.0638 29 H 6.6513 -1.6410 1.8134 H 1 ****1 0.0624 30 H 5.4826 -3.6829 -1.6829 H 1 ****1 0.0624 31 H 3.3907 -2.4639 -1.7033 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000286 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3697 0.4840 0.8153 C.ar 1 ****1 -0.0609 2 C2 -2.4442 -0.7486 0.1652 C.ar 1 ****1 -0.0598 3 C3 -1.2985 -1.3159 -0.3973 C.ar 1 ****1 -0.0376 4 C4 -0.0788 -0.6439 -0.3068 C.ar 1 ****1 0.0535 5 C5 -0.0011 0.5826 0.3391 C.ar 1 ****1 0.0632 6 C6 -1.1477 1.1518 0.9048 C.ar 1 ****1 -0.0474 7 N1 1.0644 -1.2054 -0.8698 N.ar 1 ****1 -0.3343 8 C7 2.2976 -0.6039 -0.8669 C.ar 1 ****1 0.1656 9 N2 2.3895 0.6330 -0.2162 N.ar 1 ****1 -0.2549 10 C8 1.3070 1.2582 0.4296 C.ar 1 ****1 0.2668 11 O1 1.3825 2.2938 1.0908 O.2 1 ****1 -0.2665 12 S1 3.5130 -1.4296 -1.6865 S.2 1 ****1 -0.0124 13 C9 3.6376 1.3319 -0.1471 C.ar 1 ****1 0.0702 14 C10 3.8460 2.5354 -0.8431 C.ar 1 ****1 0.0649 15 C11 5.0626 3.2133 -0.7229 C.ar 1 ****1 -0.0414 16 C12 6.0733 2.7010 0.0920 C.ar 1 ****1 -0.0603 17 C13 5.8735 1.5087 0.7861 C.ar 1 ****1 -0.0597 18 C14 4.6611 0.8260 0.6701 C.ar 1 ****1 -0.0362 19 Cl1 2.6649 3.1829 -1.9293 Cl 1 ****1 -0.0814 20 H -3.2178 0.9013 1.2297 H 1 ****1 0.0618 21 H -3.3481 -1.2422 0.0997 H 1 ****1 0.0618 22 H -1.3537 -2.2277 -0.8775 H 1 ****1 0.0638 23 H -1.0896 2.0626 1.3866 H 1 ****1 0.0626 24 H 0.9827 -2.0889 -1.2964 H 1 ****1 0.1678 25 H 5.2138 4.0947 -1.2379 H 1 ****1 0.0633 26 H 6.9694 3.2052 0.1807 H 1 ****1 0.0618 27 H 6.6226 1.1302 1.3864 H 1 ****1 0.0618 28 H 4.5165 -0.0551 1.1877 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 18 28 1 @MOLECULE DC-LH-0000287 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3677 -0.9585 -0.3223 C.ar 1 ****1 0.1243 2 C2 -2.6021 0.3907 -0.0722 C.ar 1 ****1 -0.0245 3 C3 -1.5249 1.2491 0.1507 C.ar 1 ****1 -0.0349 4 C4 -0.2242 0.7416 0.1166 C.ar 1 ****1 0.0537 5 C5 0.0013 -0.6066 -0.1341 C.ar 1 ****1 0.0659 6 C6 -1.0760 -1.4695 -0.3543 C.ar 1 ****1 -0.0121 7 N1 0.8534 1.5957 0.3234 N.ar 1 ****1 -0.3343 8 C7 2.1681 1.2136 0.2427 C.ar 1 ****1 0.1656 9 N2 2.4154 -0.1460 -0.0082 N.ar 1 ****1 -0.2558 10 C8 1.3911 -1.1026 -0.1614 C.ar 1 ****1 0.2669 11 O1 1.5773 -2.3083 -0.3030 O.2 1 ****1 -0.2665 12 S1 3.2868 2.4614 0.3970 S.2 1 ****1 -0.0124 13 C9 3.7602 -0.6512 -0.0592 C.ar 1 ****1 0.0635 14 C10 4.3107 -1.2386 -1.2165 C.ar 1 ****1 0.0787 15 C11 5.6388 -1.7186 -1.1648 C.ar 1 ****1 -0.0481 16 C12 6.4031 -1.6207 -0.0031 C.ar 1 ****1 -0.0611 17 C13 5.8517 -1.0527 1.1375 C.ar 1 ****1 -0.0598 18 C14 4.5397 -0.5792 1.1124 C.ar 1 ****1 -0.0371 19 F1 -3.4067 -1.7755 -0.5355 F 1 ****1 -0.2055 20 C15 3.6044 -1.3421 -2.5468 C.3 1 ****1 0.4193 21 F2 2.3733 -0.7637 -2.6142 F 1 ****1 -0.1658 22 F3 4.3237 -0.7389 -3.5412 F 1 ****1 -0.1658 23 F4 3.4415 -2.6310 -2.9579 F 1 ****1 -0.1658 24 H -3.5677 0.7542 -0.0517 H 1 ****1 0.0647 25 H -1.6879 2.2506 0.3390 H 1 ****1 0.0639 26 H -0.9144 -2.4721 -0.5380 H 1 ****1 0.0654 27 H 0.6601 2.5360 0.5419 H 1 ****1 0.1678 28 H 6.0521 -2.1512 -2.0057 H 1 ****1 0.0624 29 H 7.3745 -1.9689 0.0091 H 1 ****1 0.0618 30 H 6.4110 -0.9809 2.0017 H 1 ****1 0.0618 31 H 4.1327 -0.1689 1.9673 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 2 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 ar 17 14 15 ar 18 14 20 1 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000288 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4500 0.6983 -0.0364 C.ar 1 ****1 -0.0609 2 C2 -2.4802 -0.6965 -0.0297 C.ar 1 ****1 -0.0598 3 C3 -1.2879 -1.4231 -0.0074 C.ar 1 ****1 -0.0376 4 C4 -0.0667 -0.7476 0.0085 C.ar 1 ****1 0.0535 5 C5 -0.0314 0.6381 0.0134 C.ar 1 ****1 0.0632 6 C6 -1.2259 1.3683 -0.0137 C.ar 1 ****1 -0.0474 7 N1 1.1220 -1.4680 0.0264 N.ar 1 ****1 -0.3343 8 C7 2.3710 -0.9014 0.0598 C.ar 1 ****1 0.1656 9 N2 2.4293 0.5027 0.0356 N.ar 1 ****1 -0.2563 10 C8 1.2775 1.3190 0.0377 C.ar 1 ****1 0.2668 11 O1 1.2741 2.5497 0.0291 O.2 1 ****1 -0.2665 12 S1 3.6383 -2.0015 0.2014 S.2 1 ****1 -0.0124 13 C9 3.6914 1.1923 0.0133 C.ar 1 ****1 0.0519 14 C10 3.9795 2.1704 0.9754 C.ar 1 ****1 -0.0371 15 C11 5.2013 2.8507 0.9606 C.ar 1 ****1 -0.0482 16 C12 6.1551 2.5804 -0.0298 C.ar 1 ****1 0.0549 17 C13 5.8578 1.6195 -1.0074 C.ar 1 ****1 -0.0482 18 C14 4.6386 0.9339 -0.9867 C.ar 1 ****1 -0.0371 19 C15 7.4770 3.3078 -0.0633 C.3 1 ****1 0.4174 20 F1 7.6362 4.2010 0.9531 F 1 ****1 -0.1659 21 F2 8.5399 2.4596 0.0178 F 1 ****1 -0.1659 22 F3 7.6529 4.0165 -1.2131 F 1 ****1 -0.1659 23 H -3.3318 1.2340 -0.0581 H 1 ****1 0.0618 24 H -3.3853 -1.1921 -0.0414 H 1 ****1 0.0618 25 H -1.3097 -2.4549 -0.0026 H 1 ****1 0.0638 26 H -1.2012 2.4000 -0.0169 H 1 ****1 0.0626 27 H 1.0636 -2.4507 0.0145 H 1 ****1 0.1678 28 H 3.2818 2.3910 1.7031 H 1 ****1 0.0638 29 H 5.4022 3.5576 1.6852 H 1 ****1 0.0624 30 H 6.5455 1.4162 -1.7495 H 1 ****1 0.0624 31 H 4.4348 0.2314 -1.7147 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 19 20 1 23 19 21 1 24 19 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000289 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3028 -0.8762 0.0736 C.ar 1 ****1 0.1623 2 C2 -2.3896 0.5264 0.0915 C.ar 1 ****1 0.1635 3 C3 -1.2186 1.2966 0.0463 C.ar 1 ****1 0.0078 4 C4 0.0300 0.6795 0.0143 C.ar 1 ****1 0.0572 5 C5 0.1261 -0.7003 0.0333 C.ar 1 ****1 0.0669 6 C6 -1.0375 -1.4822 0.0466 C.ar 1 ****1 -0.0020 7 N1 1.1845 1.4538 -0.0412 N.ar 1 ****1 -0.3342 8 C7 2.4601 0.9440 -0.0497 C.ar 1 ****1 0.1656 9 N2 2.5785 -0.4552 -0.0194 N.ar 1 ****1 -0.2563 10 C8 1.4631 -1.3146 0.0241 C.ar 1 ****1 0.2669 11 O1 1.5105 -2.5429 0.0209 O.2 1 ****1 -0.2665 12 S1 3.6771 2.1075 -0.0205 S.2 1 ****1 -0.0124 13 C9 3.8692 -1.0913 0.0017 C.ar 1 ****1 0.0519 14 C10 4.1940 -1.9886 1.0303 C.ar 1 ****1 -0.0377 15 C11 5.4450 -2.6090 1.0677 C.ar 1 ****1 -0.0598 16 C12 6.3788 -2.3549 0.0658 C.ar 1 ****1 -0.0616 17 C13 6.0619 -1.4833 -0.9739 C.ar 1 ****1 -0.0598 18 C14 4.8137 -0.8537 -1.0080 C.ar 1 ****1 -0.0377 19 O2 -3.5307 1.2868 0.1177 O.3 1 ****1 -0.4914 20 O3 -3.4619 -1.5998 -0.0104 O.3 1 ****1 -0.4914 21 C15 -4.6766 0.7120 0.7358 C.3 1 ****1 0.0790 22 C16 -3.4496 -2.8894 0.5924 C.3 1 ****1 0.0790 23 H -1.2821 2.3266 0.0367 H 1 ****1 0.0676 24 H -0.9629 -2.5114 0.0366 H 1 ****1 0.0663 25 H 1.0804 2.4321 -0.0768 H 1 ****1 0.1678 26 H 3.5011 -2.1924 1.7674 H 1 ****1 0.0638 27 H 5.6774 -3.2557 1.8376 H 1 ****1 0.0618 28 H 7.3039 -2.8114 0.0937 H 1 ****1 0.0618 29 H 6.7502 -1.3019 -1.7211 H 1 ****1 0.0618 30 H 4.5858 -0.2097 -1.7815 H 1 ****1 0.0638 31 H -5.4918 1.4036 0.6890 H 1 ****1 0.0660 32 H -4.4561 0.4894 1.7589 H 1 ****1 0.0660 33 H -4.9435 -0.1891 0.2243 H 1 ****1 0.0660 34 H -4.4049 -3.3533 0.4617 H 1 ****1 0.0660 35 H -3.2399 -2.7928 1.6372 H 1 ****1 0.0660 36 H -2.6947 -3.4914 0.1313 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 2 19 1 5 3 4 ar 6 4 5 ar 7 4 7 ar 8 5 6 ar 9 6 1 ar 10 7 8 ar 11 8 9 ar 12 8 12 2 13 9 10 ar 14 9 13 1 15 10 5 ar 16 10 11 2 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 19 21 1 24 20 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 21 31 1 34 21 32 1 35 21 33 1 36 22 34 1 37 22 35 1 38 22 36 1 @MOLECULE DC-LH-0000290 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4580 0.5674 -0.4726 C.ar 1 ****1 -0.0609 2 C2 -2.4547 -0.7747 -0.0924 C.ar 1 ****1 -0.0598 3 C3 -1.2531 -1.4075 0.2322 C.ar 1 ****1 -0.0376 4 C4 -0.0563 -0.6913 0.1737 C.ar 1 ****1 0.0535 5 C5 -0.0536 0.6423 -0.2011 C.ar 1 ****1 0.0632 6 C6 -1.2580 1.2780 -0.5283 C.ar 1 ****1 -0.0474 7 N1 1.1393 -1.3142 0.5086 N.ar 1 ****1 -0.3343 8 C7 2.3624 -0.6924 0.5184 C.ar 1 ****1 0.1656 9 N2 2.3977 0.6455 0.0850 N.ar 1 ****1 -0.2563 10 C8 1.2318 1.3643 -0.2627 C.ar 1 ****1 0.2668 11 O1 1.1946 2.5342 -0.6459 O.2 1 ****1 -0.2665 12 S1 3.6136 -1.6369 1.1359 S.2 1 ****1 -0.0124 13 C9 3.6461 1.3591 -0.0370 C.ar 1 ****1 0.0519 14 C10 3.7934 2.6386 0.5212 C.ar 1 ****1 -0.0377 15 C11 4.9948 3.3419 0.3972 C.ar 1 ****1 -0.0598 16 C12 6.0630 2.7811 -0.2974 C.ar 1 ****1 -0.0616 17 C13 5.9280 1.5217 -0.8753 C.ar 1 ****1 -0.0598 18 C14 4.7263 0.8179 -0.7509 C.ar 1 ****1 -0.0377 19 H -3.3466 1.0343 -0.7125 H 1 ****1 0.0618 20 H -3.3417 -1.3007 -0.0509 H 1 ****1 0.0618 21 H -1.2498 -2.4002 0.5142 H 1 ****1 0.0638 22 H -1.2582 2.2707 -0.8103 H 1 ****1 0.0626 23 H 1.1069 -2.2666 0.7557 H 1 ****1 0.1678 24 H 3.0038 3.0657 1.0302 H 1 ****1 0.0638 25 H 5.0901 4.2780 0.8209 H 1 ****1 0.0618 26 H 6.9524 3.2975 -0.3837 H 1 ****1 0.0618 27 H 6.7162 1.1069 -1.3964 H 1 ****1 0.0618 28 H 4.6324 -0.1115 -1.1896 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 14 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 18 28 1 @MOLECULE DC-LH-0000291 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4826 0.6550 -0.1057 C.ar 1 ****1 -0.0609 2 C2 -2.5052 -0.7359 0.0035 C.ar 1 ****1 -0.0598 3 C3 -1.3098 -1.4513 0.0913 C.ar 1 ****1 -0.0376 4 C4 -0.0930 -0.7692 0.0656 C.ar 1 ****1 0.0535 5 C5 -0.0642 0.6135 -0.0393 C.ar 1 ****1 0.0632 6 C6 -1.2625 1.3327 -0.1267 C.ar 1 ****1 -0.0474 7 N1 1.0975 -1.4812 0.1520 N.ar 1 ****1 -0.3343 8 C7 2.3433 -0.9089 0.1400 C.ar 1 ****1 0.1656 9 N2 2.3941 0.4871 -0.0064 N.ar 1 ****1 -0.2562 10 C8 1.2418 1.3003 -0.0683 C.ar 1 ****1 0.2668 11 O1 1.2363 2.5253 -0.1689 O.2 1 ****1 -0.2665 12 S1 3.6167 -1.9851 0.3760 S.2 1 ****1 -0.0124 13 C9 3.6542 1.1714 -0.0869 C.ar 1 ****1 0.0553 14 C10 3.9576 2.1894 0.8303 C.ar 1 ****1 0.0041 15 C11 5.1805 2.8600 0.7692 C.ar 1 ****1 0.1221 16 C12 6.0953 2.5248 -0.2313 C.ar 1 ****1 -0.0198 17 C13 5.7968 1.5296 -1.1618 C.ar 1 ****1 -0.0563 18 C14 4.5793 0.8541 -1.0901 C.ar 1 ****1 -0.0374 19 O2 5.5934 3.8466 1.6237 O.3 1 ****1 -0.4950 20 C15 4.6904 4.2011 2.6651 C.3 1 ****1 0.0788 21 H -3.3673 1.1822 -0.1709 H 1 ****1 0.0618 22 H -3.4074 -1.2366 0.0195 H 1 ****1 0.0618 23 H -1.3260 -2.4798 0.1747 H 1 ****1 0.0638 24 H -1.2437 2.3615 -0.2065 H 1 ****1 0.0626 25 H 1.0425 -2.4613 0.2267 H 1 ****1 0.1678 26 H 3.2703 2.4447 1.5566 H 1 ****1 0.0675 27 H 7.0004 3.0180 -0.2827 H 1 ****1 0.0654 28 H 6.4760 1.2937 -1.9021 H 1 ****1 0.0619 29 H 4.3587 0.1176 -1.7786 H 1 ****1 0.0638 30 H 5.1218 4.9770 3.2624 H 1 ****1 0.0660 31 H 4.4980 3.3449 3.2772 H 1 ****1 0.0660 32 H 3.7725 4.5481 2.2385 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @MOLECULE DC-LH-0000292 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2953 0.6787 0.3674 C.ar 1 ****1 -0.0609 2 C2 -2.4346 -0.6582 -0.0038 C.ar 1 ****1 -0.0598 3 C3 -1.3050 -1.4256 -0.2937 C.ar 1 ****1 -0.0376 4 C4 -0.0365 -0.8467 -0.2115 C.ar 1 ****1 0.0535 5 C5 0.1100 0.4744 0.1770 C.ar 1 ****1 0.0632 6 C6 -1.0216 1.2476 0.4639 C.ar 1 ****1 -0.0474 7 N1 1.0854 -1.6021 -0.5359 N.ar 1 ****1 -0.3343 8 C7 2.3733 -1.1305 -0.4884 C.ar 1 ****1 0.1657 9 N2 2.5445 0.2005 -0.0808 N.ar 1 ****1 -0.2527 10 C8 1.4720 1.0503 0.2471 C.ar 1 ****1 0.2669 11 O1 1.5650 2.2412 0.5403 O.2 1 ****1 -0.2665 12 S1 3.5537 -2.2657 -0.8839 S.2 1 ****1 -0.0124 13 C9 3.8569 0.7799 -0.0020 C.ar 1 ****1 0.0934 14 C10 4.3665 1.2565 1.2223 C.ar 1 ****1 0.1440 15 C11 5.6561 1.8013 1.2695 C.ar 1 ****1 -0.0179 16 C12 6.4273 1.8977 0.1092 C.ar 1 ****1 -0.0582 17 C13 5.9191 1.4501 -1.1064 C.ar 1 ****1 -0.0596 18 C14 4.6394 0.8969 -1.1645 C.ar 1 ****1 -0.0341 19 O2 3.6028 1.0586 2.3477 O.3 1 ****1 -0.4930 20 C15 3.7450 2.0584 3.3527 C.3 1 ****1 0.0789 21 H -3.1317 1.2479 0.5707 H 1 ****1 0.0618 22 H -3.3741 -1.0809 -0.0643 H 1 ****1 0.0618 23 H -1.4066 -2.4155 -0.5673 H 1 ****1 0.0638 24 H -0.9159 2.2347 0.7459 H 1 ****1 0.0626 25 H 0.9467 -2.5352 -0.8177 H 1 ****1 0.1678 26 H 6.0391 2.1338 2.1682 H 1 ****1 0.0655 27 H 7.3759 2.3017 0.1533 H 1 ****1 0.0619 28 H 6.4879 1.5273 -1.9640 H 1 ****1 0.0618 29 H 4.2639 0.5705 -2.0686 H 1 ****1 0.0639 30 H 3.1158 1.8198 4.1847 H 1 ****1 0.0660 31 H 3.4617 3.0093 2.9524 H 1 ****1 0.0660 32 H 4.7643 2.0968 3.6759 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 20 30 1 33 20 31 1 34 20 32 1 @MOLECULE DC-LH-0000293 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4474 0.6773 -0.0798 C.ar 1 ****1 -0.0609 2 C2 -2.4618 -0.7156 -0.0019 C.ar 1 ****1 -0.0598 3 C3 -1.2614 -1.4269 0.0497 C.ar 1 ****1 -0.0376 4 C4 -0.0479 -0.7380 0.0229 C.ar 1 ****1 0.0535 5 C5 -0.0281 0.6466 -0.0437 C.ar 1 ****1 0.0632 6 C6 -1.2309 1.3613 -0.0996 C.ar 1 ****1 -0.0474 7 N1 1.1488 -1.4438 0.0704 N.ar 1 ****1 -0.3343 8 C7 2.3915 -0.8628 0.0650 C.ar 1 ****1 0.1656 9 N2 2.4336 0.5384 -0.0333 N.ar 1 ****1 -0.2563 10 C8 1.2735 1.3416 -0.0637 C.ar 1 ****1 0.2668 11 O1 1.2597 2.5706 -0.1334 O.2 1 ****1 -0.2665 12 S1 3.6730 -1.9387 0.2546 S.2 1 ****1 -0.0124 13 C9 3.6876 1.2385 -0.1032 C.ar 1 ****1 0.0524 14 C10 3.9790 2.2580 0.8164 C.ar 1 ****1 -0.0260 15 C11 5.1991 2.9521 0.7663 C.ar 1 ****1 0.0568 16 C12 6.1221 2.6305 -0.2397 C.ar 1 ****1 -0.0500 17 C13 5.8324 1.6368 -1.1734 C.ar 1 ****1 -0.0593 18 C14 4.6221 0.9445 -1.1054 C.ar 1 ****1 -0.0376 19 C15 5.5282 4.0224 1.7764 C.3 1 ****1 0.4175 20 F1 4.5537 4.2194 2.7074 F 1 ****1 -0.1659 21 F2 6.6592 3.7363 2.4813 F 1 ****1 -0.1659 22 F3 5.7477 5.2367 1.2006 F 1 ****1 -0.1659 23 H -3.3354 1.2014 -0.1226 H 1 ****1 0.0618 24 H -3.3613 -1.2211 0.0176 H 1 ****1 0.0618 25 H -1.2714 -2.4573 0.1075 H 1 ****1 0.0638 26 H -1.2179 2.3917 -0.1555 H 1 ****1 0.0626 27 H 1.1013 -2.4264 0.1107 H 1 ****1 0.1678 28 H 3.2857 2.5015 1.5410 H 1 ****1 0.0644 29 H 7.0221 3.1331 -0.2890 H 1 ****1 0.0623 30 H 6.5133 1.4128 -1.9158 H 1 ****1 0.0618 31 H 4.4136 0.2096 -1.7993 H 1 ****1 0.0638 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 1 23 19 21 1 24 19 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000294 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.0237 -0.7642 -0.0105 N.ar 1 ****1 -0.2546 2 C1 2.0232 0.5853 -0.3302 C.ar 1 ****1 0.3341 3 N2 0.7669 1.2874 -0.2193 N.ar 1 ****1 -0.2735 4 C2 -0.3503 0.5814 0.1712 C.ar 1 ****1 0.1481 5 C3 -0.3247 -0.7633 0.4064 C.ar 1 ****1 0.1707 6 C4 0.8982 -1.5230 0.3140 C.ar 1 ****1 0.2845 7 N3 -1.6457 0.9681 0.3559 N.ar 1 ****1 -0.3277 8 C5 -2.3794 -0.1756 0.5829 C.ar 1 ****1 0.1104 9 N4 -1.5909 -1.2293 0.6658 N.ar 1 ****1 -0.2254 10 O1 0.9315 -2.7375 0.4913 O.2 1 ****1 -0.2651 11 O2 2.9931 1.2178 -0.7236 O.2 1 ****1 -0.2462 12 C6 0.7144 2.7114 -0.6132 C.3 1 ****1 0.0545 13 C7 3.3018 -1.4549 -0.0553 C.3 1 ****1 0.0560 14 C8 4.0104 -1.3897 1.2796 C.ar 1 ****1 -0.0275 15 C9 0.0986 2.8416 -1.9890 C.ar 1 ****1 -0.0276 16 C10 -1.0700 3.5931 -2.1902 C.ar 1 ****1 -0.0569 17 C11 -1.6517 3.6731 -3.4584 C.ar 1 ****1 -0.0614 18 C12 -1.0880 2.9880 -4.5323 C.ar 1 ****1 -0.0617 19 C13 0.0914 2.2711 -4.3554 C.ar 1 ****1 -0.0614 20 C14 0.6908 2.2128 -3.0967 C.ar 1 ****1 -0.0569 21 C15 3.7712 -2.3663 2.2580 C.ar 1 ****1 -0.0569 22 C16 4.4143 -2.3028 3.4949 C.ar 1 ****1 -0.0614 23 C17 5.2961 -1.2603 3.7704 C.ar 1 ****1 -0.0617 24 C18 5.5337 -0.2781 2.8111 C.ar 1 ****1 -0.0614 25 C19 4.8933 -0.3396 1.5722 C.ar 1 ****1 -0.0569 26 C20 -3.8699 -0.1743 0.6511 C.3 1 ****1 0.0163 27 C21 -4.4726 -0.4051 -0.7356 C.3 1 ****1 0.0157 28 C22 -5.9424 -0.4076 -0.6873 C.1 1 ****1 -0.1052 29 C23 -7.1386 -0.4512 -0.6660 C.1 1 ****1 -0.1192 30 H -1.9907 1.8898 0.3316 H 1 ****1 0.1685 31 H 1.7063 3.1122 -0.6289 H 1 ****1 0.0543 32 H 0.1179 3.2509 0.0926 H 1 ****1 0.0543 33 H 3.9190 -0.9975 -0.8001 H 1 ****1 0.0544 34 H 3.1214 -2.4828 -0.2915 H 1 ****1 0.0544 35 H -1.5026 4.0900 -1.3958 H 1 ****1 0.0621 36 H -2.5014 4.2415 -3.5997 H 1 ****1 0.0618 37 H -1.5444 3.0120 -5.4576 H 1 ****1 0.0618 38 H 0.5229 1.7823 -5.1553 H 1 ****1 0.0618 39 H 1.5796 1.7018 -2.9782 H 1 ****1 0.0621 40 H 3.1144 -3.1377 2.0615 H 1 ****1 0.0621 41 H 4.2364 -3.0290 4.2062 H 1 ****1 0.0618 42 H 5.7732 -1.2155 4.6844 H 1 ****1 0.0618 43 H 6.1842 0.4962 3.0169 H 1 ****1 0.0618 44 H 5.0707 0.3925 0.8668 H 1 ****1 0.0621 45 H -4.2039 0.7702 1.0269 H 1 ****1 0.0352 46 H -4.1861 -0.9639 1.3003 H 1 ****1 0.0352 47 H -4.1347 -1.3490 -1.1095 H 1 ****1 0.0401 48 H -4.1577 0.3916 -1.3768 H 1 ****1 0.0401 49 H -8.1318 -0.4874 -0.6482 H 1 ****1 0.1228 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 26 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 14 21 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 15 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 25 14 ar 30 26 27 1 31 27 28 1 32 28 29 3 33 7 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 29 49 1 @MOLECULE DC-LH-0000295 50 54 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.7670 1.1818 -0.2069 N.ar 1 ****1 -0.2509 2 C1 3.2540 -0.1118 -0.3599 C.ar 1 ****1 0.3343 3 N2 2.2982 -1.1696 -0.2125 N.ar 1 ****1 -0.2698 4 C2 0.9960 -0.8324 -0.0647 C.ar 1 ****1 0.1992 5 C3 0.5739 0.4528 0.1424 C.ar 1 ****1 0.3204 6 C4 1.4856 1.5379 0.2262 C.ar 1 ****1 0.3312 7 N3 -0.1164 -1.6223 -0.0971 N.ar 1 ****1 -0.2860 8 C5 -1.2175 -0.8751 0.0723 C.ar 1 ****1 0.2658 9 N4 -0.8194 0.3995 0.2152 N.ar 1 ****1 -0.1410 10 O1 1.2154 2.6810 0.6125 O.2 1 ****1 -0.2602 11 O2 4.4087 -0.4148 -0.6092 O.2 1 ****1 -0.2462 12 C6 2.7709 -2.5593 -0.2299 C.3 1 ****1 0.0546 13 C7 3.7007 2.2691 -0.4802 C.3 1 ****1 0.0562 14 C8 3.6179 2.6851 -1.9351 C.ar 1 ****1 -0.0275 15 C9 3.0910 -2.9930 1.1814 C.ar 1 ****1 -0.0276 16 C10 4.3748 -2.7929 1.7141 C.ar 1 ****1 -0.0569 17 C11 4.6757 -3.2026 3.0149 C.ar 1 ****1 -0.0614 18 C12 3.6982 -3.8071 3.8009 C.ar 1 ****1 -0.0617 19 C13 2.4157 -3.9950 3.2924 C.ar 1 ****1 -0.0614 20 C14 2.1111 -3.5881 1.9918 C.ar 1 ****1 -0.0569 21 C15 4.4303 2.0660 -2.8974 C.ar 1 ****1 -0.0569 22 C16 4.3538 2.4432 -4.2395 C.ar 1 ****1 -0.0614 23 C17 3.4629 3.4373 -4.6365 C.ar 1 ****1 -0.0617 24 C18 2.6430 4.0529 -3.6933 C.ar 1 ****1 -0.0614 25 C19 2.7156 3.6776 -2.3496 C.ar 1 ****1 -0.0569 26 C20 -2.6449 -1.2991 0.1161 C.3 1 ****1 0.0544 27 C21 -3.6193 -0.1223 0.0754 C.3 1 ****1 -0.0178 28 C22 -2.9890 1.2265 0.3058 C.2 1 ****1 -0.0193 29 C23 -1.6740 1.4683 0.3723 C.2 1 ****1 0.1754 30 H -0.1114 -2.5983 -0.2261 H 1 ****1 0.1728 31 H 3.6510 -2.6304 -0.8344 H 1 ****1 0.0543 32 H 2.0105 -3.1926 -0.6369 H 1 ****1 0.0543 33 H 4.6961 1.9416 -0.2635 H 1 ****1 0.0544 34 H 3.4466 3.1070 0.1348 H 1 ****1 0.0544 35 H 5.1021 -2.3392 1.1394 H 1 ****1 0.0621 36 H 5.6243 -3.0570 3.3943 H 1 ****1 0.0618 37 H 3.9240 -4.1156 4.7595 H 1 ****1 0.0618 38 H 1.6890 -4.4358 3.8777 H 1 ****1 0.0618 39 H 1.1572 -3.7260 1.6230 H 1 ****1 0.0621 40 H 5.0897 1.3257 -2.6107 H 1 ****1 0.0621 41 H 4.9586 1.9844 -4.9386 H 1 ****1 0.0618 42 H 3.4103 3.7177 -5.6282 H 1 ****1 0.0618 43 H 1.9807 4.7875 -3.9878 H 1 ****1 0.0618 44 H 2.1015 4.1333 -1.6566 H 1 ****1 0.0621 45 H -2.8101 -1.8474 1.0200 H 1 ****1 0.0392 46 H -2.8281 -1.8964 -0.7526 H 1 ****1 0.0392 47 H -4.3604 -0.2772 0.8315 H 1 ****1 0.0315 48 H -4.0251 -0.1007 -0.9144 H 1 ****1 0.0315 49 H -3.6242 2.0315 0.4221 H 1 ****1 0.0631 50 H -1.3135 2.4214 0.5355 H 1 ****1 0.1378 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 26 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 14 21 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 15 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 25 14 ar 30 26 27 1 31 27 28 1 32 28 29 2 33 29 9 1 34 7 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 16 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 24 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 29 50 1 @MOLECULE DC-LH-0000296 61 64 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.6849 -1.2743 -0.2858 N.ar 1 ****1 -0.2588 2 C1 0.3625 -0.3395 0.7077 C.ar 1 ****1 0.3335 3 N2 -1.0562 0.1108 0.8078 N.ar 1 ****1 -0.2776 4 C2 -1.9592 -0.4075 -0.1108 C.ar 1 ****1 0.1478 5 C3 -1.6207 -1.5045 -0.8205 C.ar 1 ****1 0.1707 6 C4 -0.3378 -2.0635 -0.7511 C.ar 1 ****1 0.2842 7 N3 -3.2471 -0.1644 -0.5154 N.ar 1 ****1 -0.3278 8 C5 -3.6797 -1.2807 -1.2244 C.ar 1 ****1 0.1104 9 N4 -2.6793 -2.0899 -1.4468 N.ar 1 ****1 -0.2254 10 O1 -0.2933 -3.2303 -1.0693 O.2 1 ****1 -0.2651 11 O2 1.1531 0.0990 1.5327 O.2 1 ****1 -0.2462 12 C6 -1.4928 0.9489 1.9762 C.3 1 ****1 0.0323 13 C7 2.1235 -1.7061 -0.4526 C.3 1 ****1 0.0339 14 C8 2.4931 -2.8652 -1.4738 C.3 1 ****1 -0.0228 15 C9 -1.3571 0.1985 3.3336 C.3 1 ****1 -0.0228 16 C10 -2.2523 -1.0360 3.5082 C.3 1 ****1 -0.0486 17 C11 -3.6906 -0.7447 3.9252 C.3 1 ****1 -0.0528 18 C12 -3.8098 0.2061 5.1136 C.3 1 ****1 -0.0530 19 C13 -2.8919 1.4206 5.0487 C.3 1 ****1 -0.0528 20 C14 -1.4741 1.1037 4.5775 C.3 1 ****1 -0.0486 21 C15 2.0347 -4.3138 -1.1955 C.3 1 ****1 -0.0486 22 C16 2.7542 -5.0822 -0.1254 C.3 1 ****1 -0.0528 23 C17 4.2420 -5.1207 -0.3649 C.3 1 ****1 -0.0530 24 C18 4.8804 -3.8472 -0.9315 C.3 1 ****1 -0.0528 25 C19 3.9957 -2.9960 -1.8565 C.3 1 ****1 -0.0486 26 C20 -5.0920 -1.5680 -1.6107 C.3 1 ****1 0.0163 27 C21 -5.9386 -1.6526 -0.3460 C.3 1 ****1 0.0157 28 C22 -7.3438 -1.8867 -0.6141 C.1 1 ****1 -0.1052 29 C23 -8.5332 -2.1273 -0.7710 C.1 1 ****1 -0.1192 30 H -3.7696 0.6506 -0.3368 H 1 ****1 0.1685 31 H -2.5176 1.2236 1.8373 H 1 ****1 0.0496 32 H -0.8563 1.8081 2.0153 H 1 ****1 0.0496 33 H 2.4640 -2.0235 0.5109 H 1 ****1 0.0497 34 H 2.5903 -0.8439 -0.8809 H 1 ****1 0.0497 35 H 1.8950 -2.4646 -2.2654 H 1 ****1 0.0318 36 H -0.3504 -0.1581 3.2687 H 1 ****1 0.0318 37 H -1.8113 -1.6610 4.2564 H 1 ****1 0.0268 38 H -2.3113 -1.4974 2.5446 H 1 ****1 0.0268 39 H -4.1598 -1.6704 4.1860 H 1 ****1 0.0265 40 H -4.1635 -0.2642 3.0943 H 1 ****1 0.0265 41 H -3.5771 -0.3409 6.0033 H 1 ****1 0.0265 42 H -4.8115 0.5820 5.1019 H 1 ****1 0.0265 43 H -2.8331 1.8505 6.0267 H 1 ****1 0.0265 44 H -3.3148 2.0900 4.3289 H 1 ****1 0.0265 45 H -0.9627 0.6195 5.3831 H 1 ****1 0.0268 46 H -1.0510 2.0433 4.2892 H 1 ****1 0.0268 47 H 2.1398 -4.8627 -2.1080 H 1 ****1 0.0268 48 H 1.0342 -4.2142 -0.8293 H 1 ****1 0.0268 49 H 2.3804 -6.0847 -0.1087 H 1 ****1 0.0265 50 H 2.5813 -4.5905 0.8091 H 1 ****1 0.0265 51 H 4.4393 -5.9162 -1.0528 H 1 ****1 0.0265 52 H 4.6798 -5.2485 0.6030 H 1 ****1 0.0265 53 H 5.7485 -4.1365 -1.4860 H 1 ****1 0.0265 54 H 5.0847 -3.2283 -0.0828 H 1 ****1 0.0265 55 H 4.0433 -3.4270 -2.8347 H 1 ****1 0.0268 56 H 4.3889 -2.0037 -1.7808 H 1 ****1 0.0268 57 H -5.1387 -2.4980 -2.1378 H 1 ****1 0.0352 58 H -5.4615 -0.7893 -2.2446 H 1 ****1 0.0352 59 H -5.8435 -0.7310 0.1893 H 1 ****1 0.0401 60 H -5.5801 -2.4858 0.2216 H 1 ****1 0.0401 61 H -9.4995 -2.3228 -0.8984 H 1 ****1 0.1228 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 26 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 14 21 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 15 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 14 1 30 26 27 1 31 27 28 1 32 28 29 3 33 7 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 26 57 1 61 26 58 1 62 27 59 1 63 27 60 1 64 29 61 1 @MOLECULE DC-LH-0000297 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.9212 1.4628 0.5220 N.ar 1 ****1 -0.2551 2 C1 2.4268 0.1680 0.5021 C.ar 1 ****1 0.3338 3 N2 1.4755 -0.9023 0.6123 N.ar 1 ****1 -0.2740 4 C2 0.1635 -0.5833 0.4615 C.ar 1 ****1 0.1989 5 C3 -0.2855 0.6917 0.2655 C.ar 1 ****1 0.3204 6 C4 0.5860 1.8211 0.2699 C.ar 1 ****1 0.3309 7 N3 -0.9245 -1.4071 0.4393 N.ar 1 ****1 -0.2860 8 C5 -2.0355 -0.6955 0.1911 C.ar 1 ****1 0.2658 9 N4 -1.6727 0.5951 0.0909 N.ar 1 ****1 -0.1410 10 O1 0.2473 2.9860 0.0780 O.2 1 ****1 -0.2602 11 O2 3.6104 -0.1302 0.4188 O.2 1 ****1 -0.2462 12 C6 1.9715 -2.2852 0.8235 C.3 1 ****1 0.0324 13 C7 2.9122 2.5516 0.6442 C.3 1 ****1 0.0340 14 C8 3.7028 2.5041 1.9804 C.3 1 ****1 -0.0228 15 C9 2.0109 -2.6345 2.3284 C.3 1 ****1 -0.0228 16 C10 2.9330 -1.7195 3.1548 C.3 1 ****1 -0.0486 17 C11 4.4182 -2.0162 2.9575 C.3 1 ****1 -0.0528 18 C12 4.7300 -3.4717 3.2753 C.3 1 ****1 -0.0530 19 C13 3.8804 -4.4110 2.4261 C.3 1 ****1 -0.0528 20 C14 2.3861 -4.1131 2.5657 C.3 1 ****1 -0.0486 21 C15 2.7857 2.6292 3.2074 C.3 1 ****1 -0.0486 22 C16 2.2430 4.0424 3.4062 C.3 1 ****1 -0.0528 23 C17 3.3553 5.0866 3.4388 C.3 1 ****1 -0.0530 24 C18 4.2783 4.9836 2.2284 C.3 1 ****1 -0.0528 25 C19 4.8136 3.5660 2.0502 C.3 1 ****1 -0.0486 26 C20 -3.4371 -1.1674 -0.0062 C.3 1 ****1 0.0544 27 C21 -4.4549 -0.0272 -0.0040 C.3 1 ****1 -0.0178 28 C22 -3.8562 1.3396 -0.2112 C.2 1 ****1 -0.0193 29 C23 -2.5494 1.6292 -0.1571 C.2 1 ****1 0.1754 30 H -0.8984 -2.3806 0.5842 H 1 ****1 0.1728 31 H 2.9585 -2.3688 0.4187 H 1 ****1 0.0496 32 H 1.3068 -2.9650 0.3325 H 1 ****1 0.0496 33 H 2.3987 3.4884 0.5847 H 1 ****1 0.0497 34 H 3.6187 2.4326 -0.1505 H 1 ****1 0.0497 35 H 4.1642 1.5390 2.0004 H 1 ****1 0.0318 36 H 1.0125 -2.4665 2.6747 H 1 ****1 0.0318 37 H 2.6965 -1.8463 4.1907 H 1 ****1 0.0268 38 H 2.7644 -0.7170 2.8210 H 1 ****1 0.0268 39 H 4.9902 -1.3861 3.6061 H 1 ****1 0.0265 40 H 4.6706 -1.8287 1.9348 H 1 ****1 0.0265 41 H 4.5269 -3.6552 4.3097 H 1 ****1 0.0265 42 H 5.7615 -3.6546 3.0574 H 1 ****1 0.0265 43 H 4.0627 -5.4184 2.7371 H 1 ****1 0.0265 44 H 4.1523 -4.2680 1.4011 H 1 ****1 0.0265 45 H 2.0814 -4.3819 3.5556 H 1 ****1 0.0268 46 H 1.8871 -4.6823 1.8095 H 1 ****1 0.0268 47 H 3.3421 2.3521 4.0784 H 1 ****1 0.0268 48 H 1.9471 1.9843 3.0468 H 1 ****1 0.0268 49 H 1.7083 4.0793 4.3322 H 1 ****1 0.0265 50 H 1.6037 4.2686 2.5786 H 1 ****1 0.0265 51 H 3.9349 4.9452 4.3270 H 1 ****1 0.0265 52 H 2.8982 6.0540 3.4219 H 1 ****1 0.0265 53 H 5.1030 5.6520 2.3625 H 1 ****1 0.0265 54 H 3.7159 5.2416 1.3554 H 1 ****1 0.0265 55 H 5.4519 3.3368 2.8777 H 1 ****1 0.0268 56 H 5.3389 3.5388 1.1184 H 1 ****1 0.0268 57 H -3.6831 -1.8460 0.7837 H 1 ****1 0.0392 58 H -3.4851 -1.6385 -0.9656 H 1 ****1 0.0392 59 H -4.9611 -0.0318 0.9387 H 1 ****1 0.0315 60 H -5.1120 -0.2019 -0.8302 H 1 ****1 0.0315 61 H -4.5058 2.1162 -0.4111 H 1 ****1 0.0631 62 H -2.2107 2.5940 -0.2963 H 1 ****1 0.1378 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 26 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 14 21 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 15 1 25 21 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 14 1 30 26 27 1 31 27 28 1 32 28 29 2 33 29 9 1 34 7 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 15 36 1 41 16 37 1 42 16 38 1 43 17 39 1 44 17 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 29 62 1 @MOLECULE DC-LH-0000298 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.0449 1.8482 -0.0114 N.ar 1 ****1 -0.2554 2 C1 0.9232 0.6116 -0.6275 C.ar 1 ****1 0.3337 3 N2 0.3657 -0.3684 0.2704 N.ar 1 ****1 -0.2742 4 C2 -0.8709 0.0976 0.6390 C.ar 1 ****1 0.1989 5 C3 -1.1887 1.4359 0.5703 C.ar 1 ****1 0.3204 6 C4 -0.1784 2.4465 0.3257 C.ar 1 ****1 0.3309 7 N3 -2.0331 -0.6046 0.7284 N.ar 1 ****1 -0.2860 8 C5 -3.0683 0.2345 0.5484 C.ar 1 ****1 0.2658 9 N4 -2.5790 1.4858 0.4566 N.ar 1 ****1 -0.1410 10 O1 -0.3343 3.6552 0.3081 O.2 1 ****1 -0.2602 11 O2 0.7995 0.3993 -1.8503 O.2 1 ****1 -0.2462 12 C6 0.6827 -1.8108 0.1313 C.3 1 ****1 0.0296 13 C7 2.2086 2.6789 -0.3132 C.3 1 ****1 0.0312 14 C8 2.3627 3.0331 -1.7961 C.3 1 ****1 -0.0350 15 C9 2.1862 -2.1025 -0.0446 C.3 1 ****1 -0.0350 16 C10 2.5694 -3.5932 -0.2081 C.3 1 ****1 -0.0543 17 C11 3.5632 3.9147 -2.1660 C.3 1 ****1 -0.0543 18 C12 -4.5001 -0.1043 0.3146 C.3 1 ****1 0.0544 19 C13 -5.3831 1.1251 0.1074 C.3 1 ****1 -0.0178 20 C14 -4.6403 2.4246 -0.0566 C.2 1 ****1 -0.0193 21 C15 -3.3250 2.5927 0.1223 C.2 1 ****1 0.1754 22 C16 4.9396 3.3444 -1.8514 C.3 1 ****1 -0.0652 23 C17 2.2867 -4.3980 1.0538 C.3 1 ****1 -0.0652 24 H -2.1045 -1.5718 0.8978 H 1 ****1 0.1728 25 H 0.1631 -2.1895 -0.7240 H 1 ****1 0.0494 26 H 0.3769 -2.2864 1.0396 H 1 ****1 0.0494 27 H 3.0863 2.1523 -0.0014 H 1 ****1 0.0494 28 H 2.0701 3.6022 0.2097 H 1 ****1 0.0494 29 H 1.4752 3.5465 -2.1020 H 1 ****1 0.0282 30 H 2.5300 2.1014 -2.2949 H 1 ****1 0.0282 31 H 2.6967 -1.7250 0.8167 H 1 ****1 0.0282 32 H 2.4686 -1.6280 -0.9612 H 1 ****1 0.0282 33 H 3.6135 -3.6586 -0.4325 H 1 ****1 0.0263 34 H 1.9763 -4.0014 -0.9996 H 1 ****1 0.0263 35 H 3.4643 4.8394 -1.6366 H 1 ****1 0.0263 36 H 3.5300 4.0107 -3.2312 H 1 ****1 0.0263 37 H -4.8643 -0.6457 1.1626 H 1 ****1 0.0392 38 H -4.5472 -0.6846 -0.5831 H 1 ****1 0.0392 39 H -6.0281 1.2168 0.9563 H 1 ****1 0.0315 40 H -5.9079 0.9639 -0.8110 H 1 ****1 0.0315 41 H -5.1909 3.2537 -0.3294 H 1 ****1 0.0631 42 H -2.8855 3.5200 0.0135 H 1 ****1 0.1378 43 H 5.0415 3.2218 -0.7933 H 1 ****1 0.0230 44 H 5.6935 4.0154 -2.2069 H 1 ****1 0.0230 45 H 5.0510 2.3954 -2.3328 H 1 ****1 0.0230 46 H 2.8690 -4.0091 1.8628 H 1 ****1 0.0230 47 H 2.5455 -5.4230 0.8885 H 1 ****1 0.0230 48 H 1.2469 -4.3273 1.2964 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 18 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 14 17 1 19 16 15 1 20 16 23 1 21 17 22 1 22 18 19 1 23 19 20 1 24 20 21 2 25 21 9 1 26 7 24 1 27 12 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 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 @MOLECULE DC-LH-0000299 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.2769 -1.8294 -0.0759 N.ar 1 ****1 -0.2590 2 C1 -0.0803 -0.8541 0.8447 C.ar 1 ****1 0.3335 3 N2 -0.8330 0.2689 0.2797 N.ar 1 ****1 -0.2779 4 C2 -1.8083 -0.1407 -0.5972 C.ar 1 ****1 0.1478 5 C3 -1.7407 -1.3491 -1.2327 C.ar 1 ****1 0.1707 6 C4 -0.5374 -2.1493 -1.1619 C.ar 1 ****1 0.2842 7 N3 -3.0284 0.3696 -0.8980 N.ar 1 ****1 -0.3278 8 C5 -3.7623 -0.6799 -1.4136 C.ar 1 ****1 0.1104 9 N4 -2.9687 -1.6824 -1.7473 N.ar 1 ****1 -0.2254 10 O1 -0.2784 -3.0327 -1.9726 O.2 1 ****1 -0.2651 11 O2 0.2228 -0.8167 2.0268 O.2 1 ****1 -0.2462 12 C6 -0.7814 1.6006 0.9413 C.3 1 ****1 0.0295 13 C7 1.4579 -2.6604 0.1813 C.3 1 ****1 0.0310 14 C8 2.7609 -2.0769 -0.4033 C.3 1 ****1 -0.0350 15 C9 -0.8643 2.8168 -0.0101 C.3 1 ****1 -0.0350 16 C10 0.2704 3.0170 -1.0202 C.3 1 ****1 -0.0543 17 C11 3.3129 -0.8076 0.2514 C.3 1 ****1 -0.0543 18 C12 -5.2556 -0.6432 -1.4951 C.3 1 ****1 0.0163 19 C13 2.4587 0.4067 -0.0410 C.3 1 ****1 -0.0652 20 C14 -0.0080 4.2073 -1.9409 C.3 1 ****1 -0.0652 21 C15 -5.9286 -0.5444 -0.1180 C.3 1 ****1 0.0157 22 C16 -5.6165 0.7349 0.5849 C.1 1 ****1 -0.1052 23 C17 -5.3353 1.7438 1.1223 C.1 1 ****1 -0.1192 24 H -3.3292 1.2988 -0.7740 H 1 ****1 0.1685 25 H 0.1402 1.6657 1.4810 H 1 ****1 0.0494 26 H -1.6492 1.6541 1.5650 H 1 ****1 0.0494 27 H 1.2943 -3.6247 -0.2525 H 1 ****1 0.0494 28 H 1.5834 -2.7084 1.2428 H 1 ****1 0.0494 29 H 2.5805 -1.8552 -1.4344 H 1 ****1 0.0282 30 H 3.5039 -2.8258 -0.2244 H 1 ****1 0.0282 31 H -0.9069 3.6954 0.5992 H 1 ****1 0.0282 32 H -1.7285 2.6276 -0.6120 H 1 ****1 0.0282 33 H 0.3683 2.1324 -1.6142 H 1 ****1 0.0263 34 H 1.1730 3.2122 -0.4798 H 1 ****1 0.0263 35 H 4.3009 -0.6309 -0.1194 H 1 ****1 0.0263 36 H 3.3148 -0.9595 1.3105 H 1 ****1 0.0263 37 H -5.5930 -1.5373 -1.9763 H 1 ****1 0.0352 38 H -5.5249 0.2330 -2.0470 H 1 ****1 0.0352 39 H 2.4387 0.5829 -1.0962 H 1 ****1 0.0230 40 H 2.8706 1.2604 0.4554 H 1 ****1 0.0230 41 H 1.4629 0.2353 0.3109 H 1 ****1 0.0230 42 H -0.9087 4.0299 -2.4907 H 1 ****1 0.0230 43 H 0.8077 4.3294 -2.6226 H 1 ****1 0.0230 44 H -0.1177 5.0947 -1.3533 H 1 ****1 0.0230 45 H -5.5904 -1.3591 0.4876 H 1 ****1 0.0401 46 H -6.9869 -0.5788 -0.2721 H 1 ****1 0.0401 47 H -5.0979 2.5957 1.5760 H 1 ****1 0.1228 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 18 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 14 17 1 19 16 15 1 20 16 20 1 21 17 19 1 22 18 21 1 23 21 22 1 24 22 23 3 25 7 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 15 31 1 33 15 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 23 47 1 @MOLECULE DC-LH-0000300 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.5835 -1.2518 -0.2146 N.ar 1 ****1 -0.2590 2 C1 1.7615 0.1182 -0.3744 C.ar 1 ****1 0.3335 3 N2 0.5741 0.9566 -0.3434 N.ar 1 ****1 -0.2779 4 C2 -0.6581 0.3444 -0.2552 C.ar 1 ****1 0.1478 5 C3 -0.7963 -1.0068 -0.1132 C.ar 1 ****1 0.1707 6 C4 0.3493 -1.8817 -0.0281 C.ar 1 ****1 0.2842 7 N3 -1.9275 0.8461 -0.2912 N.ar 1 ****1 -0.3278 8 C5 -2.7936 -0.2248 -0.2052 C.ar 1 ****1 0.1104 9 N4 -2.1269 -1.3549 -0.0746 N.ar 1 ****1 -0.2254 10 O1 0.2391 -3.0820 0.2055 O.2 1 ****1 -0.2651 11 O2 2.8425 0.6716 -0.5163 O.2 1 ****1 -0.2462 12 C6 0.7320 2.4245 -0.4613 C.3 1 ****1 0.0292 13 C7 2.7836 -2.0910 -0.1376 C.3 1 ****1 0.0308 14 C8 3.2759 -2.5947 -1.5013 C.3 1 ****1 -0.0376 15 C9 0.8573 3.0921 0.9098 C.3 1 ****1 -0.0376 16 C10 2.0630 2.6231 1.7082 C.3 1 ****1 -0.0637 17 C11 4.5192 -3.4694 -1.3575 C.3 1 ****1 -0.0637 18 C12 -4.2807 -0.0645 -0.2656 C.3 1 ****1 0.0163 19 C13 -4.8263 -0.1560 -1.6930 C.3 1 ****1 0.0157 20 C14 -4.3121 0.9391 -2.5410 C.1 1 ****1 -0.1052 21 C15 -3.8720 1.8306 -3.2059 C.1 1 ****1 -0.1192 22 H -2.1782 1.7953 -0.3648 H 1 ****1 0.1685 23 H -0.1221 2.8258 -0.9656 H 1 ****1 0.0494 24 H 1.6290 2.6205 -1.0108 H 1 ****1 0.0494 25 H 2.5631 -2.9395 0.4758 H 1 ****1 0.0494 26 H 3.5637 -1.4826 0.2700 H 1 ****1 0.0494 27 H 3.5120 -1.7532 -2.1185 H 1 ****1 0.0280 28 H 2.4994 -3.1840 -1.9425 H 1 ****1 0.0280 29 H -0.0262 2.8756 1.4732 H 1 ****1 0.0280 30 H 0.9841 4.1404 0.7374 H 1 ****1 0.0280 31 H 1.9759 1.5746 1.9032 H 1 ****1 0.0230 32 H 2.1061 3.1559 2.6351 H 1 ****1 0.0230 33 H 2.9557 2.8088 1.1483 H 1 ****1 0.0230 34 H 5.3088 -2.8971 -0.9171 H 1 ****1 0.0230 35 H 4.8251 -3.8158 -2.3225 H 1 ****1 0.0230 36 H 4.2949 -4.3081 -0.7321 H 1 ****1 0.0230 37 H -4.5389 0.8918 0.1390 H 1 ****1 0.0352 38 H -4.7154 -0.8629 0.2987 H 1 ****1 0.0352 39 H -5.8943 -0.0988 -1.6613 H 1 ****1 0.0401 40 H -4.5067 -1.0857 -2.1154 H 1 ****1 0.0401 41 H -3.5062 2.5715 -3.7585 H 1 ****1 0.1228 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 18 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 14 17 1 19 16 15 1 20 18 19 1 21 19 20 1 22 20 21 3 23 7 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 21 41 1 @MOLECULE DC-LH-0000301 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.7483 1.2984 0.3899 N.ar 1 ****1 -0.2554 2 C1 2.1532 0.0254 0.8296 C.ar 1 ****1 0.3337 3 N2 1.2179 -1.0512 0.6207 N.ar 1 ****1 -0.2742 4 C2 -0.0175 -0.7254 0.1529 C.ar 1 ****1 0.1989 5 C3 -0.4464 0.5538 -0.0459 C.ar 1 ****1 0.3204 6 C4 0.4194 1.6692 0.0998 C.ar 1 ****1 0.3309 7 N3 -1.0664 -1.5318 -0.1611 N.ar 1 ****1 -0.2860 8 C5 -2.1860 -0.8254 -0.3052 C.ar 1 ****1 0.2658 9 N4 -1.8232 0.4633 -0.3152 N.ar 1 ****1 -0.1410 10 O1 0.0802 2.8498 -0.0029 O.2 1 ****1 -0.2602 11 O2 3.1841 -0.2560 1.3692 O.2 1 ****1 -0.2462 12 C6 1.6692 -2.4298 0.9256 C.3 1 ****1 0.0294 13 C7 2.6902 2.4266 0.5547 C.3 1 ****1 0.0309 14 C8 4.1857 2.1248 0.3996 C.3 1 ****1 -0.0376 15 C9 0.9194 -3.0784 2.0986 C.3 1 ****1 -0.0376 16 C10 -0.5533 -3.3431 1.8689 C.3 1 ****1 -0.0637 17 C11 5.0574 3.3593 0.5596 C.3 1 ****1 -0.0637 18 C12 -3.5733 -1.3170 -0.5137 C.3 1 ****1 0.0544 19 C13 -4.5928 -0.1922 -0.3907 C.3 1 ****1 -0.0178 20 C14 -4.0057 1.1832 -0.6089 C.2 1 ****1 -0.0193 21 C15 -2.7014 1.4911 -0.5570 C.2 1 ****1 0.1754 22 H -1.0060 -2.5086 -0.2679 H 1 ****1 0.1728 23 H 2.7113 -2.3988 1.1663 H 1 ****1 0.0494 24 H 1.4686 -3.0240 0.0587 H 1 ****1 0.0494 25 H 2.5435 2.8266 1.5362 H 1 ****1 0.0494 26 H 2.4608 3.0947 -0.2490 H 1 ****1 0.0494 27 H 4.3518 1.7133 -0.5740 H 1 ****1 0.0280 28 H 4.4568 1.4377 1.1737 H 1 ****1 0.0280 29 H 1.0090 -2.4300 2.9450 H 1 ****1 0.0280 30 H 1.3705 -4.0385 2.2385 H 1 ****1 0.0280 31 H -1.0638 -2.4144 1.7211 H 1 ****1 0.0230 32 H -0.9629 -3.8435 2.7213 H 1 ****1 0.0230 33 H -0.6741 -3.9585 1.0019 H 1 ****1 0.0230 34 H 4.8119 4.0703 -0.2014 H 1 ****1 0.0230 35 H 6.0872 3.0828 0.4705 H 1 ****1 0.0230 36 H 4.8868 3.7941 1.5223 H 1 ****1 0.0230 37 H -3.7908 -2.0642 0.2207 H 1 ****1 0.0392 38 H -3.6395 -1.7212 -1.5022 H 1 ****1 0.0392 39 H -5.0178 -0.2268 0.5906 H 1 ****1 0.0315 40 H -5.3239 -0.3463 -1.1566 H 1 ****1 0.0315 41 H -4.6642 1.9506 -0.8152 H 1 ****1 0.0631 42 H -2.3716 2.4595 -0.6930 H 1 ****1 0.1378 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 18 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 14 17 1 19 16 15 1 20 18 19 1 21 19 20 1 22 20 21 2 23 21 9 1 24 7 22 1 25 12 23 1 26 12 24 1 27 13 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 21 42 1 @MOLECULE DC-LH-0000302 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.9187 1.1839 0.0252 N.ar 1 ****1 -0.2556 2 C1 3.4016 -0.1231 0.0148 C.ar 1 ****1 0.3337 3 N2 2.4186 -1.1675 0.0037 N.ar 1 ****1 -0.2745 4 C2 1.1110 -0.8104 0.0018 C.ar 1 ****1 0.1989 5 C3 0.6745 0.4820 -0.0054 C.ar 1 ****1 0.3204 6 C4 1.5720 1.5885 -0.0167 C.ar 1 ****1 0.3309 7 N3 0.0109 -1.6156 0.0066 N.ar 1 ****1 -0.2860 8 C5 -1.1041 -0.8705 -0.0038 C.ar 1 ****1 0.2658 9 N4 -0.7253 0.4190 -0.0057 N.ar 1 ****1 -0.1410 10 O1 1.2528 2.7749 -0.0601 O.2 1 ****1 -0.2602 11 O2 4.5769 -0.4493 0.0143 O.2 1 ****1 -0.2462 12 C6 2.8686 -2.5697 -0.0120 C.3 1 ****1 0.0268 13 C7 3.9282 2.2469 0.0188 C.3 1 ****1 0.0284 14 C8 4.3021 2.6654 -1.3969 C.3 1 ****1 -0.0468 15 C9 3.0304 -3.0747 1.4098 C.3 1 ****1 -0.0469 16 C10 -2.5254 -1.3179 -0.0086 C.3 1 ****1 0.0544 17 C11 -3.5248 -0.1623 -0.0256 C.3 1 ****1 -0.0178 18 C12 -2.9101 1.2124 -0.0141 C.2 1 ****1 -0.0193 19 C13 -1.5989 1.4829 -0.0065 C.2 1 ****1 0.1754 20 H 0.0319 -2.5998 0.0163 H 1 ****1 0.1728 21 H 3.8074 -2.6356 -0.5212 H 1 ****1 0.0491 22 H 2.1404 -3.1683 -0.5184 H 1 ****1 0.0491 23 H 4.8059 1.8935 0.5184 H 1 ****1 0.0491 24 H 3.5165 3.0985 0.5188 H 1 ****1 0.0491 25 H 4.7171 1.8284 -1.9185 H 1 ****1 0.0247 26 H 5.0240 3.4542 -1.3567 H 1 ****1 0.0247 27 H 3.4280 3.0078 -1.9103 H 1 ****1 0.0247 28 H 3.7581 -2.4783 1.9195 H 1 ****1 0.0247 29 H 3.3544 -4.0943 1.3915 H 1 ****1 0.0247 30 H 2.0928 -3.0075 1.9211 H 1 ****1 0.0247 31 H -2.6995 -1.9041 0.8694 H 1 ****1 0.0392 32 H -2.6767 -1.8798 -0.9065 H 1 ****1 0.0392 33 H -4.1512 -0.2528 0.8371 H 1 ****1 0.0315 34 H -4.0587 -0.2429 -0.9494 H 1 ****1 0.0315 35 H -3.5565 2.0168 -0.0119 H 1 ****1 0.0631 36 H -1.2548 2.4559 -0.0014 H 1 ****1 0.1378 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 16 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 16 17 1 19 17 18 1 20 18 19 2 21 19 9 1 22 7 20 1 23 12 21 1 24 12 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 14 27 1 30 15 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 19 36 1 @MOLECULE DC-LH-0000303 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.1122 -0.7169 -0.0002 N.ar 1 ****1 -0.2593 2 C1 2.1771 0.6688 -0.0710 C.ar 1 ****1 0.3335 3 N2 0.9239 1.3916 -0.0237 N.ar 1 ****1 -0.2781 4 C2 -0.2511 0.6716 -0.0053 C.ar 1 ****1 0.1478 5 C3 -0.2771 -0.6944 -0.0049 C.ar 1 ****1 0.1707 6 C4 0.9373 -1.4741 -0.0049 C.ar 1 ****1 0.2842 7 N3 -1.5568 1.0677 0.0115 N.ar 1 ****1 -0.3278 8 C5 -2.3313 -0.0746 0.0020 C.ar 1 ****1 0.1104 9 N4 -1.5732 -1.1534 0.0025 N.ar 1 ****1 -0.2254 10 O1 0.9323 -2.7020 -0.0115 O.2 1 ****1 -0.2651 11 O2 3.2057 1.3233 -0.1637 O.2 1 ****1 -0.2462 12 C6 0.9696 2.8663 0.0467 C.3 1 ****1 0.0266 13 C7 3.3754 -1.4461 -0.0011 C.3 1 ****1 0.0282 14 C8 3.8305 -1.7936 -1.4113 C.3 1 ****1 -0.0468 15 C9 0.9016 3.4754 -1.3410 C.3 1 ****1 -0.0469 16 C10 -3.8277 -0.0358 -0.0081 C.3 1 ****1 0.0163 17 C11 -4.4080 0.0105 -1.4236 C.3 1 ****1 0.0157 18 C12 -3.9936 1.2316 -2.1409 C.1 1 ****1 -0.1052 19 C13 -3.6210 2.2187 -2.7094 C.1 1 ****1 -0.1192 20 H -1.8852 1.9956 0.0275 H 1 ****1 0.1685 21 H 1.8825 3.1668 0.5171 H 1 ****1 0.0491 22 H 0.1284 3.2084 0.6125 H 1 ****1 0.0491 23 H 3.2522 -2.3516 0.5554 H 1 ****1 0.0491 24 H 4.1202 -0.8185 0.4420 H 1 ****1 0.0491 25 H 3.1005 -2.4222 -1.8770 H 1 ****1 0.0247 26 H 4.7679 -2.3077 -1.3670 H 1 ****1 0.0247 27 H 3.9432 -0.8951 -1.9813 H 1 ****1 0.0247 28 H 1.7380 3.1413 -1.9185 H 1 ****1 0.0247 29 H 0.9248 4.5423 -1.2637 H 1 ****1 0.0247 30 H -0.0062 3.1721 -1.8194 H 1 ****1 0.0247 31 H -4.1511 0.8349 0.5230 H 1 ****1 0.0352 32 H -4.1773 -0.9347 0.4551 H 1 ****1 0.0352 33 H -5.4760 -0.0104 -1.3618 H 1 ****1 0.0401 34 H -4.0398 -0.8363 -1.9641 H 1 ****1 0.0401 35 H -3.3120 3.0374 -3.1809 H 1 ****1 0.1228 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 16 1 15 9 5 ar 16 12 15 1 17 13 14 1 18 16 17 1 19 17 18 1 20 18 19 3 21 7 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 19 35 1 @MOLECULE DC-LH-0000304 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.1915 -0.6409 0.0109 N.ar 1 ****1 -0.2621 2 C1 2.2405 0.7454 -0.0054 C.ar 1 ****1 0.3330 3 N2 0.9743 1.4436 0.0006 N.ar 1 ****1 -0.2810 4 C2 -0.1901 0.7075 0.0201 C.ar 1 ****1 0.1475 5 C3 -0.1979 -0.6578 0.0377 C.ar 1 ****1 0.1707 6 C4 1.0288 -1.4168 0.0315 C.ar 1 ****1 0.2840 7 N3 -1.5008 1.0883 0.0195 N.ar 1 ****1 -0.3278 8 C5 -2.2606 -0.0636 0.0366 C.ar 1 ****1 0.1104 9 N4 -1.4881 -1.1329 0.0506 N.ar 1 ****1 -0.2254 10 O1 1.0492 -2.6448 0.0393 O.2 1 ****1 -0.2651 11 O2 3.2615 1.4173 -0.0260 O.2 1 ****1 -0.2462 12 C6 0.9628 2.9116 -0.0141 C.3 1 ****1 0.0180 13 C7 3.4435 -1.3719 0.0014 C.3 1 ****1 0.0196 14 C8 -3.7566 -0.0443 0.0084 C.3 1 ****1 0.0163 15 C9 -4.3837 -0.0076 1.4017 C.3 1 ****1 0.0157 16 C10 -4.0445 1.2319 2.1218 C.1 1 ****1 -0.1052 17 C11 -3.7639 2.2490 2.6979 C.1 1 ****1 -0.1192 18 H -1.8407 2.0122 0.0089 H 1 ****1 0.1685 19 H 1.9687 3.2761 -0.0282 H 1 ****1 0.0458 20 H 0.4647 3.2732 0.8612 H 1 ****1 0.0458 21 H 0.4466 3.2556 -0.8860 H 1 ****1 0.0458 22 H 4.2600 -0.6805 -0.0142 H 1 ****1 0.0458 23 H 3.4866 -1.9944 -0.8678 H 1 ****1 0.0458 24 H 3.5081 -1.9802 0.8793 H 1 ****1 0.0458 25 H -4.0988 -0.9239 -0.4957 H 1 ****1 0.0352 26 H -4.0540 0.8501 -0.4982 H 1 ****1 0.0352 27 H -4.0259 -0.8442 1.9647 H 1 ****1 0.0401 28 H -5.4471 -0.0465 1.2890 H 1 ****1 0.0401 29 H -3.5320 3.0900 3.1743 H 1 ****1 0.1228 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 14 1 15 9 5 ar 16 14 15 1 17 15 16 1 18 16 17 3 19 7 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 17 29 1 @MOLECULE DC-LH-0000305 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.9647 1.1627 -0.0013 N.ar 1 ****1 -0.2585 2 C1 3.4425 -0.1433 -0.0027 C.ar 1 ****1 0.3333 3 N2 2.4543 -1.1794 0.0007 N.ar 1 ****1 -0.2773 4 C2 1.1480 -0.8161 0.0049 C.ar 1 ****1 0.1986 5 C3 0.7141 0.4779 0.0068 C.ar 1 ****1 0.3204 6 C4 1.6201 1.5790 0.0029 C.ar 1 ****1 0.3306 7 N3 0.0470 -1.6194 0.0037 N.ar 1 ****1 -0.2860 8 C5 -1.0672 -0.8725 -0.0042 C.ar 1 ****1 0.2658 9 N4 -0.6874 0.4173 0.0066 N.ar 1 ****1 -0.1410 10 O1 1.3155 2.7701 0.0014 O.2 1 ****1 -0.2602 11 O2 4.6165 -0.4746 -0.0070 O.2 1 ****1 -0.2462 12 C6 2.8784 -2.5822 -0.0029 C.3 1 ****1 0.0182 13 C7 3.9617 2.2246 -0.0065 C.3 1 ****1 0.0198 14 C8 -2.4890 -1.3199 -0.0248 C.3 1 ****1 0.0544 15 C9 -3.4896 -0.1657 -0.0328 C.3 1 ****1 -0.0178 16 C10 -2.8747 1.2088 -0.0040 C.2 1 ****1 -0.0193 17 C11 -1.5631 1.4806 0.0117 C.2 1 ****1 0.1754 18 H 0.0665 -2.6037 0.0080 H 1 ****1 0.1728 19 H 3.9473 -2.6316 -0.0059 H 1 ****1 0.0458 20 H 2.4965 -3.0680 -0.8764 H 1 ****1 0.0458 21 H 2.5012 -3.0711 0.8709 H 1 ****1 0.0458 22 H 4.9413 1.7942 -0.0094 H 1 ****1 0.0458 23 H 3.8413 2.8312 0.8667 H 1 ****1 0.0458 24 H 3.8350 2.8286 -0.8806 H 1 ****1 0.0458 25 H -2.6686 -1.9182 0.8439 H 1 ****1 0.0392 26 H -2.6336 -1.8688 -0.9319 H 1 ****1 0.0392 27 H -4.1191 -0.2660 0.8266 H 1 ****1 0.0315 28 H -4.0212 -0.2367 -0.9587 H 1 ****1 0.0315 29 H -3.5215 2.0130 0.0044 H 1 ****1 0.0631 30 H -1.2203 2.4538 0.0272 H 1 ****1 0.1378 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 14 1 15 9 5 ar 16 14 15 1 17 15 16 1 18 16 17 2 19 17 9 1 20 7 18 1 21 12 19 1 22 12 20 1 23 12 21 1 24 13 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 15 27 1 30 15 28 1 31 16 29 1 32 17 30 1 @MOLECULE DC-LH-0000306 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.0706 -1.4600 0.1814 N.ar 1 ****1 -0.2621 2 C1 2.0780 -0.1722 0.6989 C.ar 1 ****1 0.3336 3 N2 0.8858 0.6153 0.5036 N.ar 1 ****1 -0.2735 4 C2 -0.2437 -0.0215 0.0332 C.ar 1 ****1 0.1481 5 C3 -0.2572 -1.3407 -0.3235 C.ar 1 ****1 0.1707 6 C4 0.9428 -2.1404 -0.2834 C.ar 1 ****1 0.2840 7 N3 -1.5212 0.4157 -0.1443 N.ar 1 ****1 -0.3277 8 C5 -2.2900 -0.6719 -0.5035 C.ar 1 ****1 0.1104 9 N4 -1.5312 -1.7404 -0.6587 N.ar 1 ****1 -0.2254 10 O1 0.9604 -3.3242 -0.6085 O.2 1 ****1 -0.2651 11 O2 3.0019 0.3310 1.3225 O.2 1 ****1 -0.2462 12 C6 0.9187 2.0340 0.9092 C.3 1 ****1 0.0545 13 C7 3.2961 -2.2225 0.2969 C.3 1 ****1 0.0196 14 C8 -3.7761 -0.5905 -0.6832 C.3 1 ****1 0.0163 15 C9 -4.5306 -0.2158 0.5999 C.3 1 ****1 0.0157 16 C10 -4.2061 1.1354 1.0974 C.1 1 ****1 -0.1052 17 C11 -3.9100 2.2286 1.5101 C.1 1 ****1 -0.1192 18 C12 1.3921 2.9112 -0.2281 C.ar 1 ****1 -0.0276 19 C13 0.4756 3.4488 -1.1455 C.ar 1 ****1 -0.0569 20 C14 0.9069 4.2765 -2.1854 C.ar 1 ****1 -0.0614 21 C15 2.2589 4.5786 -2.3244 C.ar 1 ****1 -0.0617 22 C16 3.1819 4.0531 -1.4237 C.ar 1 ****1 -0.0614 23 C17 2.7537 3.2217 -0.3835 C.ar 1 ****1 -0.0569 24 H -1.8389 1.3412 -0.0358 H 1 ****1 0.1685 25 H 1.5858 2.1456 1.7383 H 1 ****1 0.0543 26 H -0.0715 2.3339 1.1821 H 1 ****1 0.0543 27 H 4.0775 -1.5888 0.6611 H 1 ****1 0.0458 28 H 3.5681 -2.6081 -0.6634 H 1 ****1 0.0458 29 H 3.1483 -3.0341 0.9784 H 1 ****1 0.0458 30 H -4.1292 -1.5437 -1.0171 H 1 ****1 0.0352 31 H -3.9640 0.1855 -1.3956 H 1 ****1 0.0352 32 H -4.2807 -0.9262 1.3600 H 1 ****1 0.0401 33 H -5.5747 -0.2240 0.3661 H 1 ****1 0.0401 34 H -3.6658 3.1301 1.8504 H 1 ****1 0.1228 35 H -0.5285 3.2301 -1.0508 H 1 ****1 0.0621 36 H 0.2216 4.6649 -2.8520 H 1 ****1 0.0618 37 H 2.5761 5.1901 -3.0928 H 1 ****1 0.0618 38 H 4.1841 4.2776 -1.5239 H 1 ****1 0.0618 39 H 3.4449 2.8324 0.2765 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 14 1 15 9 5 ar 16 12 18 1 17 14 15 1 18 15 16 1 19 16 17 3 20 18 19 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 23 ar 25 23 18 ar 26 7 24 1 27 12 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 23 39 1 @MOLECULE DC-LH-0000307 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.6042 1.6972 -0.1655 N.ar 1 ****1 -0.2584 2 C1 3.0499 0.3797 -0.1939 C.ar 1 ****1 0.3338 3 N2 2.0379 -0.6331 -0.1870 N.ar 1 ****1 -0.2698 4 C2 0.7402 -0.2405 -0.1015 C.ar 1 ****1 0.1992 5 C3 0.3452 1.0665 -0.0523 C.ar 1 ****1 0.3204 6 C4 1.2739 2.1430 -0.1080 C.ar 1 ****1 0.3306 7 N3 -0.3880 -1.0036 -0.0278 N.ar 1 ****1 -0.2860 8 C5 -1.4719 -0.2247 0.0829 C.ar 1 ****1 0.2658 9 N4 -1.0519 1.0511 0.0453 N.ar 1 ****1 -0.1410 10 O1 0.9978 3.3425 -0.1055 O.2 1 ****1 -0.2602 11 O2 4.2131 0.0259 -0.2217 O.2 1 ****1 -0.2462 12 C6 2.4572 -2.0421 -0.2921 C.3 1 ****1 0.0546 13 C7 3.6212 2.7387 -0.2009 C.3 1 ****1 0.0198 14 C8 -2.8998 -0.6160 0.2510 C.3 1 ****1 0.0544 15 C9 -3.8605 0.5560 0.0568 C.3 1 ****1 -0.0178 16 C10 -3.2089 1.9137 0.1145 C.2 1 ****1 -0.0193 17 C11 -1.8893 2.1426 0.1057 C.2 1 ****1 0.1754 18 C12 1.9771 -2.8290 0.9017 C.ar 1 ****1 -0.0276 19 C13 1.1494 -3.9486 0.7223 C.ar 1 ****1 -0.0569 20 C14 0.6964 -4.6741 1.8230 C.ar 1 ****1 -0.0614 21 C15 1.0743 -4.2977 3.1097 C.ar 1 ****1 -0.0617 22 C16 1.9043 -3.1949 3.3001 C.ar 1 ****1 -0.0614 23 C17 2.3583 -2.4636 2.2024 C.ar 1 ****1 -0.0569 24 H -0.4034 -1.9877 -0.0526 H 1 ****1 0.1728 25 H 3.5252 -2.0887 -0.3376 H 1 ****1 0.0543 26 H 2.0303 -2.4641 -1.1778 H 1 ****1 0.0543 27 H 4.5911 2.2888 -0.2436 H 1 ****1 0.0458 28 H 3.5459 3.3409 0.6803 H 1 ****1 0.0458 29 H 3.4740 3.3517 -1.0655 H 1 ****1 0.0458 30 H -3.0332 -1.0077 1.2377 H 1 ****1 0.0392 31 H -3.1249 -1.3453 -0.4989 H 1 ****1 0.0392 32 H -4.6044 0.5092 0.8245 H 1 ****1 0.0315 33 H -4.2684 0.4555 -0.9273 H 1 ****1 0.0315 34 H -3.8313 2.7354 0.1651 H 1 ****1 0.0631 35 H -1.5133 3.1030 0.1428 H 1 ****1 0.1378 36 H 0.8746 -4.2361 -0.2300 H 1 ****1 0.0621 37 H 0.0807 -5.4907 1.6845 H 1 ****1 0.0618 38 H 0.7389 -4.8365 3.9234 H 1 ****1 0.0618 39 H 2.1835 -2.9187 4.2544 H 1 ****1 0.0618 40 H 2.9771 -1.6505 2.3471 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 14 1 15 9 5 ar 16 12 18 1 17 14 15 1 18 15 16 1 19 16 17 2 20 17 9 1 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 18 ar 27 7 24 1 28 12 25 1 29 12 26 1 30 13 27 1 31 13 28 1 32 13 29 1 33 14 30 1 34 14 31 1 35 15 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 23 40 1 @MOLECULE DC-LH-0000308 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.5403 1.0569 0.3441 N.ar 1 ****1 -0.2551 2 C1 3.0278 -0.2495 0.3967 C.ar 1 ****1 0.3341 3 N2 2.0577 -1.3063 0.4044 N.ar 1 ****1 -0.2698 4 C2 0.7696 -0.9774 0.1477 C.ar 1 ****1 0.1992 5 C3 0.3269 0.3075 0.0227 C.ar 1 ****1 0.3204 6 C4 1.1925 1.4305 0.1928 C.ar 1 ****1 0.3309 7 N3 -0.3039 -1.7993 -0.0347 N.ar 1 ****1 -0.2860 8 C5 -1.4098 -1.0731 -0.2484 C.ar 1 ****1 0.2658 9 N4 -1.0488 0.2227 -0.2300 N.ar 1 ****1 -0.1410 10 O1 0.8390 2.6065 0.2144 O.2 1 ****1 -0.2602 11 O2 4.2082 -0.5627 0.4443 O.2 1 ****1 -0.2462 12 C6 2.4855 -2.6612 0.7886 C.3 1 ****1 0.0546 13 C7 3.5459 2.1410 0.4329 C.3 1 ****1 0.0340 14 C8 -2.8046 -1.5282 -0.5142 C.3 1 ****1 0.0544 15 C9 -3.8209 -0.3978 -0.3635 C.3 1 ****1 -0.0178 16 C10 -3.2289 0.9803 -0.5196 C.2 1 ****1 -0.0193 17 C11 -1.9224 1.2691 -0.4391 C.2 1 ****1 0.1754 18 C12 2.4545 -3.6224 -0.3724 C.ar 1 ****1 -0.0276 19 C13 3.2135 -3.3769 -1.5256 C.ar 1 ****1 -0.0569 20 C14 3.2501 -4.3117 -2.5619 C.ar 1 ****1 -0.0614 21 C15 2.5357 -5.5027 -2.4560 C.ar 1 ****1 -0.0617 22 C16 1.7861 -5.7649 -1.3123 C.ar 1 ****1 -0.0614 23 C17 1.7474 -4.8333 -0.2731 C.ar 1 ****1 -0.0569 24 C18 4.1867 2.2929 1.8394 C.3 1 ****1 -0.0228 25 C19 3.1766 2.6512 2.9418 C.3 1 ****1 -0.0486 26 C20 2.7320 4.1146 2.9356 C.3 1 ****1 -0.0528 27 C21 3.9067 5.0878 2.9131 C.3 1 ****1 -0.0530 28 C22 4.8843 4.7630 1.7895 C.3 1 ****1 -0.0528 29 C23 5.3472 3.3089 1.8683 C.3 1 ****1 -0.0486 30 H -0.2709 -2.7830 -0.0125 H 1 ****1 0.1728 31 H 1.8313 -3.0245 1.5535 H 1 ****1 0.0543 32 H 3.4959 -2.5992 1.1351 H 1 ****1 0.0543 33 H 3.0687 3.0644 0.1788 H 1 ****1 0.0497 34 H 4.3362 1.8869 -0.2421 H 1 ****1 0.0497 35 H -3.0505 -2.3066 0.1775 H 1 ****1 0.0392 36 H -2.8488 -1.8761 -1.5251 H 1 ****1 0.0392 37 H -4.2606 -0.4674 0.6094 H 1 ****1 0.0315 38 H -4.5385 -0.5184 -1.1480 H 1 ****1 0.0315 39 H -3.8791 1.7606 -0.7023 H 1 ****1 0.0631 40 H -1.5827 2.2393 -0.5302 H 1 ****1 0.1378 41 H 3.7491 -2.4986 -1.6090 H 1 ****1 0.0621 42 H 3.8079 -4.1197 -3.4087 H 1 ****1 0.0618 43 H 2.5620 -6.1905 -3.2249 H 1 ****1 0.0618 44 H 1.2588 -6.6484 -1.2328 H 1 ****1 0.0618 45 H 1.1951 -5.0354 0.5749 H 1 ****1 0.0621 46 H 4.5762 1.3184 2.0480 H 1 ****1 0.0318 47 H 3.6265 2.4416 3.8897 H 1 ****1 0.0268 48 H 2.3012 2.0639 2.7583 H 1 ****1 0.0268 49 H 2.1514 4.2994 3.8152 H 1 ****1 0.0265 50 H 2.1626 4.2752 2.0440 H 1 ****1 0.0265 51 H 4.4224 5.0311 3.8490 H 1 ****1 0.0265 52 H 3.5220 6.0723 2.7473 H 1 ****1 0.0265 53 H 5.7358 5.4060 1.8701 H 1 ****1 0.0265 54 H 4.3885 4.9123 0.8531 H 1 ****1 0.0265 55 H 5.8919 3.1754 2.7795 H 1 ****1 0.0268 56 H 5.9509 3.1228 1.0046 H 1 ****1 0.0268 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 14 1 15 9 5 ar 16 12 18 1 17 13 24 1 18 14 15 1 19 15 16 1 20 16 17 2 21 17 9 1 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 18 ar 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 24 1 34 7 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 14 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 17 40 1 45 19 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @MOLECULE DC-LH-0000309 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.9904 -0.7091 0.1458 N.ar 1 ****1 -0.2588 2 C1 2.0573 0.6695 0.3220 C.ar 1 ****1 0.3338 3 N2 0.8110 1.4055 0.3021 N.ar 1 ****1 -0.2735 4 C2 -0.3605 0.7088 0.0854 C.ar 1 ****1 0.1481 5 C3 -0.3740 -0.6307 -0.1776 C.ar 1 ****1 0.1707 6 C4 0.8348 -1.4119 -0.2064 C.ar 1 ****1 0.2842 7 N3 -1.6688 1.1044 0.0551 N.ar 1 ****1 -0.3277 8 C5 -2.4257 -0.0113 -0.2319 C.ar 1 ****1 0.1104 9 N4 -1.6533 -1.0682 -0.3945 N.ar 1 ****1 -0.2254 10 O1 0.8396 -2.5995 -0.5203 O.2 1 ****1 -0.2651 11 O2 3.0864 1.3065 0.4934 O.2 1 ****1 -0.2462 12 C6 0.8491 2.8562 0.5844 C.3 1 ****1 0.0545 13 C7 3.2439 -1.4694 0.1887 C.3 1 ****1 0.0339 14 C8 -3.9169 0.0060 -0.3391 C.3 1 ****1 0.0163 15 C9 -4.6119 -0.2859 0.9935 C.3 1 ****1 0.0157 16 C10 -4.3336 -1.6320 1.5177 C.1 1 ****1 -0.1052 17 C11 -4.0704 -2.7290 1.9394 C.1 1 ****1 -0.1192 18 C12 0.2522 3.6660 -0.5450 C.ar 1 ****1 -0.0276 19 C13 -0.8495 4.5062 -0.3113 C.ar 1 ****1 -0.0569 20 C14 -1.3778 5.2885 -1.3400 C.ar 1 ****1 -0.0614 21 C15 -0.8079 5.2473 -2.6098 C.ar 1 ****1 -0.0617 22 C16 0.2893 4.4234 -2.8541 C.ar 1 ****1 -0.0614 23 C17 0.8195 3.6373 -1.8284 C.ar 1 ****1 -0.0569 24 C18 3.2960 -2.5339 1.3154 C.3 1 ****1 -0.0228 25 C19 3.1339 -1.9333 2.7212 C.3 1 ****1 -0.0486 26 C20 4.3767 -1.1880 3.1975 C.3 1 ****1 -0.0528 27 C21 5.6087 -2.0845 3.1440 C.3 1 ****1 -0.0530 28 C22 5.8250 -2.6526 1.7454 C.3 1 ****1 -0.0528 29 C23 4.5825 -3.3773 1.2312 C.3 1 ****1 -0.0486 30 H -2.0072 2.0159 0.2094 H 1 ****1 0.1685 31 H 1.8671 3.1549 0.7238 H 1 ****1 0.0543 32 H 0.2698 3.0381 1.4654 H 1 ****1 0.0543 33 H 4.0499 -0.7817 0.3376 H 1 ****1 0.0497 34 H 3.3190 -1.9962 -0.7396 H 1 ****1 0.0497 35 H -4.2169 -0.7348 -1.0505 H 1 ****1 0.0352 36 H -4.2061 0.9900 -0.6441 H 1 ****1 0.0352 37 H -5.6682 -0.1888 0.8530 H 1 ****1 0.0401 38 H -4.2316 0.4148 1.7071 H 1 ****1 0.0401 39 H -3.8531 -3.6343 2.2875 H 1 ****1 0.1228 40 H -1.2721 4.5454 0.6294 H 1 ****1 0.0621 41 H -2.1911 5.8975 -1.1592 H 1 ****1 0.0618 42 H -1.1977 5.8267 -3.3696 H 1 ****1 0.0618 43 H 0.7112 4.3940 -3.7955 H 1 ****1 0.0618 44 H 1.6338 3.0315 -2.0155 H 1 ****1 0.0621 45 H 2.4542 -3.1744 1.1541 H 1 ****1 0.0318 46 H 2.9273 -2.7264 3.4091 H 1 ****1 0.0268 47 H 2.3332 -1.2250 2.6764 H 1 ****1 0.0268 48 H 4.2245 -0.8631 4.2056 H 1 ****1 0.0265 49 H 4.5382 -0.3496 2.5525 H 1 ****1 0.0265 50 H 5.4802 -2.8938 3.8321 H 1 ****1 0.0265 51 H 6.4640 -1.4964 3.4039 H 1 ****1 0.0265 52 H 6.6420 -3.3430 1.7741 H 1 ****1 0.0265 53 H 6.0340 -1.8383 1.0834 H 1 ****1 0.0265 54 H 4.4437 -4.2645 1.8129 H 1 ****1 0.0268 55 H 4.7500 -3.5905 0.1962 H 1 ****1 0.0268 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 14 1 15 9 5 ar 16 12 18 1 17 13 24 1 18 14 15 1 19 15 16 1 20 16 17 3 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 18 ar 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 7 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 @MOLECULE DC-LH-0000310 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 0.5365 -1.5569 0.3437 N.ar 1 ****1 -0.2546 2 C1 0.1952 -0.2765 0.6772 C.ar 1 ****1 0.3338 3 N2 -0.8005 0.4085 -0.0409 N.ar 1 ****1 -0.2776 4 C2 -1.9426 -0.3892 0.0065 C.ar 1 ****1 0.1478 5 C3 -1.8595 -1.7158 0.4088 C.ar 1 ****1 0.1707 6 C4 -0.5491 -2.3567 0.6733 C.ar 1 ****1 0.2845 7 N3 -3.2614 -0.0873 -0.0097 N.ar 1 ****1 -0.3278 8 C5 -3.9426 -1.2257 0.3742 C.ar 1 ****1 0.1104 9 N4 -3.1103 -2.2000 0.6864 N.ar 1 ****1 -0.2254 10 O1 -0.4413 -3.4070 1.2685 O.2 1 ****1 -0.2651 11 O2 0.1653 -0.0678 1.8799 O.2 1 ****1 -0.2462 12 C6 -0.8631 1.9113 -0.0022 C.3 1 ****1 0.0323 13 C7 1.9089 -2.0381 0.6723 C.3 1 ****1 0.0560 14 C8 -5.4338 -1.3073 0.3759 C.3 1 ****1 0.0163 15 C9 -6.0078 -1.1442 -1.0351 C.3 1 ****1 0.0157 16 C10 -5.7997 0.2165 -1.5776 C.1 1 ****1 -0.1052 17 C11 -5.5614 1.3178 -1.9978 C.1 1 ****1 -0.1192 18 C12 -0.4416 2.6701 1.3209 C.3 1 ****1 -0.0228 19 C13 2.6103 -1.7038 2.0068 C.ar 1 ****1 -0.0275 20 C14 3.5520 -0.6543 2.1166 C.ar 1 ****1 -0.0569 21 C15 4.1150 -0.2874 3.3610 C.ar 1 ****1 -0.0614 22 C16 3.7430 -0.9550 4.5225 C.ar 1 ****1 -0.0617 23 C17 2.9065 -2.0612 4.4205 C.ar 1 ****1 -0.0614 24 C18 2.3946 -2.4638 3.1699 C.ar 1 ****1 -0.0569 25 C19 1.0326 2.6218 1.7863 C.3 1 ****1 -0.0486 26 C20 1.4236 1.6883 2.9324 C.3 1 ****1 -0.0528 27 C21 0.3673 1.4670 4.0145 C.3 1 ****1 -0.0530 28 C22 -1.1016 1.5450 3.5647 C.3 1 ****1 -0.0528 29 C23 -1.4122 2.6036 2.5126 C.3 1 ****1 -0.0486 30 H -3.6602 0.7801 -0.2499 H 1 ****1 0.1685 31 H -1.8757 2.1870 -0.2110 H 1 ****1 0.0496 32 H -0.1242 2.2141 -0.7144 H 1 ****1 0.0496 33 H 2.5475 -1.6638 -0.1004 H 1 ****1 0.0544 34 H 1.7541 -3.0928 0.7652 H 1 ****1 0.0544 35 H -5.8235 -0.5316 1.0014 H 1 ****1 0.0352 36 H -5.7163 -2.2717 0.7433 H 1 ****1 0.0352 37 H -7.0586 -1.3439 -1.0033 H 1 ****1 0.0401 38 H -5.4960 -1.8315 -1.6759 H 1 ****1 0.0401 39 H -5.3645 2.2281 -2.3452 H 1 ****1 0.1228 40 H -0.5401 3.6481 0.8982 H 1 ****1 0.0318 41 H 3.8357 -0.1428 1.2664 H 1 ****1 0.0621 42 H 4.8048 0.4788 3.4071 H 1 ****1 0.0618 43 H 4.0814 -0.6354 5.4435 H 1 ****1 0.0618 44 H 2.6578 -2.5931 5.2691 H 1 ****1 0.0618 45 H 1.8486 -3.3372 3.1068 H 1 ****1 0.0621 46 H 1.2981 3.6138 2.0868 H 1 ****1 0.0268 47 H 1.5525 2.2193 0.9421 H 1 ****1 0.0268 48 H 2.2928 2.0970 3.4039 H 1 ****1 0.0265 49 H 1.5756 0.7301 2.4813 H 1 ****1 0.0265 50 H 0.5157 2.2095 4.7706 H 1 ****1 0.0265 51 H 0.5089 0.4600 4.3472 H 1 ****1 0.0265 52 H -1.6997 1.7525 4.4273 H 1 ****1 0.0265 53 H -1.3179 0.6030 3.1054 H 1 ****1 0.0265 54 H -1.4044 3.5584 2.9956 H 1 ****1 0.0268 55 H -2.3609 2.3320 2.0991 H 1 ****1 0.0268 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 14 1 15 9 5 ar 16 12 18 1 17 13 19 1 18 14 15 1 19 15 16 1 20 16 17 3 21 18 25 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 18 1 33 7 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 @MOLECULE DC-LH-0000311 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.9320 2.7208 0.1333 N.ar 1 ****1 -0.2509 2 C1 2.1374 1.4024 -0.2465 C.ar 1 ****1 0.3341 3 N2 1.2343 0.4342 0.3003 N.ar 1 ****1 -0.2739 4 C2 0.0018 0.9305 0.5885 C.ar 1 ****1 0.1989 5 C3 -0.3395 2.2460 0.5964 C.ar 1 ****1 0.3204 6 C4 0.6378 3.2545 0.3295 C.ar 1 ****1 0.3312 7 N3 -1.1274 0.2430 0.8199 N.ar 1 ****1 -0.2860 8 C5 -2.1772 1.0288 0.9807 C.ar 1 ****1 0.2658 9 N4 -1.7442 2.2811 0.7913 N.ar 1 ****1 -0.1410 10 O1 0.3982 4.4556 0.2196 O.2 1 ****1 -0.2602 11 O2 2.9294 0.9749 -1.0867 O.2 1 ****1 -0.2462 12 C6 1.5241 -1.0235 0.1542 C.3 1 ****1 0.0324 13 C7 2.9473 3.7267 -0.2427 C.3 1 ****1 0.0562 14 C8 -3.5745 0.6133 1.2518 C.3 1 ****1 0.0544 15 C9 -4.5537 1.7108 0.8814 C.3 1 ****1 -0.0178 16 C10 -3.9188 3.0843 0.7985 C.2 1 ****1 -0.0193 17 C11 -2.6013 3.3518 0.7544 C.2 1 ****1 0.1754 18 C12 1.7521 -1.7454 1.5082 C.3 1 ****1 -0.0228 19 C13 4.3925 3.3096 -0.0670 C.ar 1 ****1 -0.0275 20 C14 5.0815 3.5161 1.1354 C.ar 1 ****1 -0.0569 21 C15 6.3720 3.0013 1.3060 C.ar 1 ****1 -0.0614 22 C16 6.9670 2.2421 0.2995 C.ar 1 ****1 -0.0617 23 C17 6.3156 2.0785 -0.9166 C.ar 1 ****1 -0.0614 24 C18 5.0649 2.6595 -1.1157 C.ar 1 ****1 -0.0569 25 C19 2.0895 -3.2458 1.3229 C.3 1 ****1 -0.0486 26 C20 0.8900 -4.1066 0.9090 C.3 1 ****1 -0.0528 27 C21 -0.2897 -3.9614 1.8688 C.3 1 ****1 -0.0530 28 C22 -0.6274 -2.5044 2.0434 C.3 1 ****1 -0.0528 29 C23 0.5715 -1.6548 2.4831 C.3 1 ****1 -0.0486 30 H -1.1688 -0.7396 0.8649 H 1 ****1 0.1728 31 H 2.4051 -1.1360 -0.4426 H 1 ****1 0.0496 32 H 0.6663 -1.4718 -0.3021 H 1 ****1 0.0496 33 H 2.7828 4.5976 0.3568 H 1 ****1 0.0544 34 H 2.8192 3.8871 -1.2928 H 1 ****1 0.0544 35 H -3.6769 0.3909 2.2934 H 1 ****1 0.0392 36 H -3.7927 -0.2503 0.6589 H 1 ****1 0.0392 37 H -5.3265 1.7389 1.6209 H 1 ****1 0.0315 38 H -4.9322 1.4796 -0.0923 H 1 ****1 0.0315 39 H -4.5594 3.8930 0.7734 H 1 ****1 0.0631 40 H -2.2504 4.3205 0.6954 H 1 ****1 0.1378 41 H 2.5814 -1.2182 1.9316 H 1 ****1 0.0318 42 H 4.6359 4.0496 1.8981 H 1 ****1 0.0621 43 H 6.8860 3.1850 2.1819 H 1 ****1 0.0618 44 H 7.8876 1.8032 0.4572 H 1 ****1 0.0618 45 H 6.7567 1.5285 -1.6702 H 1 ****1 0.0618 46 H 4.6253 2.6115 -2.0482 H 1 ****1 0.0621 47 H 2.4704 -3.6221 2.2493 H 1 ****1 0.0268 48 H 2.8042 -3.3073 0.5291 H 1 ****1 0.0268 49 H 1.1935 -5.1325 0.8903 H 1 ****1 0.0265 50 H 0.5682 -3.7753 -0.0561 H 1 ****1 0.0265 51 H -0.0299 -4.3822 2.8177 H 1 ****1 0.0265 52 H -1.1379 -4.4754 1.4672 H 1 ****1 0.0265 53 H -1.3944 -2.4195 2.7846 H 1 ****1 0.0265 54 H -0.9462 -2.1356 1.0910 H 1 ****1 0.0265 55 H 0.8956 -1.9926 3.4452 H 1 ****1 0.0268 56 H 0.2515 -0.6341 2.5084 H 1 ****1 0.0268 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 8 9 ar 14 8 14 1 15 9 5 ar 16 12 18 1 17 13 19 1 18 14 15 1 19 15 16 1 20 16 17 2 21 17 9 1 22 18 25 1 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 19 ar 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 18 1 34 7 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 14 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 17 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @MOLECULE DC-LH-0000312 50 54 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.1396 -0.2910 0.1819 N.ar 1 ****1 -0.2544 2 C1 2.7721 1.0426 0.2622 C.ar 1 ****1 0.3373 3 N2 1.3793 1.3601 0.0366 N.ar 1 ****1 -0.2336 4 C2 0.4922 0.3194 -0.0888 C.ar 1 ****1 0.3257 5 C3 0.9523 -0.9675 -0.2064 C.ar 1 ****1 0.2011 6 C4 2.3161 -1.3460 -0.1916 C.ar 1 ****1 0.2873 7 N3 -0.9121 0.2284 -0.1034 N.ar 1 ****1 -0.1313 8 C5 -1.2579 -1.0785 -0.2060 C.ar 1 ****1 0.2659 9 N4 -0.1428 -1.7916 -0.3141 N.ar 1 ****1 -0.2944 10 O1 2.7358 -2.4735 -0.4388 O.2 1 ****1 -0.2650 11 O2 3.5370 1.9595 0.5079 O.2 1 ****1 -0.2460 12 C6 1.0710 2.7932 -0.0855 C.3 1 ****1 0.0585 13 C7 4.5248 -0.6147 0.5153 C.3 1 ****1 0.0560 14 C8 1.2044 3.2165 -1.5286 C.ar 1 ****1 -0.0274 15 C9 4.6355 -1.0049 1.9741 C.ar 1 ****1 -0.0275 16 C10 4.4866 -2.3454 2.3636 C.ar 1 ****1 -0.0569 17 C11 4.5638 -2.7066 3.7094 C.ar 1 ****1 -0.0614 18 C12 4.7862 -1.7340 4.6808 C.ar 1 ****1 -0.0617 19 C13 4.9282 -0.3989 4.3087 C.ar 1 ****1 -0.0614 20 C14 4.8501 -0.0331 2.9631 C.ar 1 ****1 -0.0569 21 C15 -1.8750 1.2086 0.0113 C.2 1 ****1 0.1767 22 C16 -3.1678 0.8601 -0.0025 C.2 1 ****1 -0.0192 23 C17 -3.7143 -0.5328 -0.1058 C.3 1 ****1 -0.0178 24 C18 -2.6486 -1.6121 -0.1673 C.3 1 ****1 0.0544 25 C19 0.1346 3.1064 -2.4291 C.ar 1 ****1 -0.0569 26 C20 0.2882 3.4798 -3.7662 C.ar 1 ****1 -0.0614 27 C21 1.5118 3.9623 -4.2218 C.ar 1 ****1 -0.0617 28 C22 2.5832 4.0774 -3.3414 C.ar 1 ****1 -0.0614 29 C23 2.4317 3.7082 -2.0041 C.ar 1 ****1 -0.0569 30 H -0.1058 -2.7659 -0.4510 H 1 ****1 0.1716 31 H 1.7530 3.3571 0.5160 H 1 ****1 0.0545 32 H 0.0698 2.9718 0.2471 H 1 ****1 0.0545 33 H 5.1415 0.2400 0.3305 H 1 ****1 0.0544 34 H 4.8464 -1.4359 -0.0906 H 1 ****1 0.0544 35 H 4.3185 -3.0701 1.6484 H 1 ****1 0.0621 36 H 4.4560 -3.6953 3.9848 H 1 ****1 0.0618 37 H 4.8459 -2.0020 5.6756 H 1 ****1 0.0618 38 H 5.0916 0.3217 5.0292 H 1 ****1 0.0618 39 H 4.9508 0.9582 2.6945 H 1 ****1 0.0621 40 H -1.6025 2.1994 0.1068 H 1 ****1 0.1379 41 H -3.8564 1.6258 0.0646 H 1 ****1 0.0631 42 H -4.3085 -0.5959 -0.9934 H 1 ****1 0.0315 43 H -4.2818 -0.7090 0.7840 H 1 ****1 0.0315 44 H -2.8107 -2.1972 -1.0485 H 1 ****1 0.0392 45 H -2.7370 -2.1907 0.7284 H 1 ****1 0.0392 46 H -0.7749 2.7460 -2.1004 H 1 ****1 0.0621 47 H -0.5077 3.3978 -4.4180 H 1 ****1 0.0618 48 H 1.6241 4.2342 -5.2109 H 1 ****1 0.0618 49 H 3.4905 4.4360 -3.6777 H 1 ****1 0.0618 50 H 3.2305 3.7975 -1.3568 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 7 21 1 14 8 9 ar 15 9 5 ar 16 12 14 1 17 13 15 1 18 14 25 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 15 ar 25 21 22 2 26 22 23 1 27 23 24 1 28 24 8 1 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 14 ar 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 16 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 29 50 1 @MOLECULE DC-LH-0000313 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.0478 -0.2390 0.4180 N.ar 1 ****1 -0.2586 2 C1 2.6851 1.0835 0.6511 C.ar 1 ****1 0.3367 3 N2 1.2907 1.4489 0.4517 N.ar 1 ****1 -0.2378 4 C2 0.3936 0.4346 0.2051 C.ar 1 ****1 0.3255 5 C3 0.8373 -0.8467 -0.0017 C.ar 1 ****1 0.2011 6 C4 2.1910 -1.2526 0.0052 C.ar 1 ****1 0.2870 7 N3 -1.0075 0.3716 0.1028 N.ar 1 ****1 -0.1313 8 C5 -1.3705 -0.9169 -0.1132 C.ar 1 ****1 0.2659 9 N4 -0.2627 -1.6369 -0.2388 N.ar 1 ****1 -0.2944 10 O1 2.5781 -2.3766 -0.3026 O.2 1 ****1 -0.2650 11 O2 3.4645 1.9546 0.9725 O.2 1 ****1 -0.2461 12 C6 1.0235 2.9094 0.3322 C.3 1 ****1 0.0363 13 C7 4.4834 -0.5630 0.5234 C.3 1 ****1 0.0339 14 C8 0.5354 3.5796 1.6328 C.3 1 ****1 -0.0227 15 C9 4.9313 -0.9835 1.9456 C.3 1 ****1 -0.0228 16 C10 6.4541 -1.2338 2.0005 C.3 1 ****1 -0.0486 17 C11 6.8755 -2.5784 1.4068 C.3 1 ****1 -0.0528 18 C12 6.1344 -3.7301 2.0742 C.3 1 ****1 -0.0530 19 C13 4.6274 -3.5436 1.9636 C.3 1 ****1 -0.0528 20 C14 4.1749 -2.1945 2.5219 C.3 1 ****1 -0.0486 21 C15 -1.9563 1.3617 0.2425 C.2 1 ****1 0.1767 22 C16 -3.2533 1.0373 0.1396 C.2 1 ****1 -0.0192 23 C17 -3.8138 -0.3290 -0.1410 C.3 1 ****1 -0.0178 24 C18 -2.7687 -1.4289 -0.1600 C.3 1 ****1 0.0544 25 C19 0.2978 5.0939 1.4179 C.3 1 ****1 -0.0486 26 C20 1.5577 5.9545 1.5340 C.3 1 ****1 -0.0528 27 C21 2.2960 5.6926 2.8403 C.3 1 ****1 -0.0530 28 C22 2.6457 4.2184 2.9673 C.3 1 ****1 -0.0528 29 C23 1.4049 3.3343 2.8744 C.3 1 ****1 -0.0486 30 H -0.2330 -2.5940 -0.4676 H 1 ****1 0.1716 31 H 0.2742 3.0515 -0.4184 H 1 ****1 0.0498 32 H 1.9570 3.3699 0.0846 H 1 ****1 0.0498 33 H 5.0455 0.3006 0.2351 H 1 ****1 0.0497 34 H 4.6595 -1.4017 -0.1174 H 1 ****1 0.0497 35 H -0.3910 3.0917 1.8532 H 1 ****1 0.0318 36 H 4.6787 -0.1518 2.5697 H 1 ****1 0.0318 37 H 6.7651 -1.2035 3.0239 H 1 ****1 0.0268 38 H 6.9187 -0.4712 1.4111 H 1 ****1 0.0268 39 H 7.9276 -2.7097 1.5513 H 1 ****1 0.0265 40 H 6.6357 -2.5792 0.3640 H 1 ****1 0.0265 41 H 6.4074 -3.7701 3.1080 H 1 ****1 0.0265 42 H 6.4030 -4.6409 1.5810 H 1 ****1 0.0265 43 H 4.1417 -4.3244 2.5108 H 1 ****1 0.0265 44 H 4.3655 -3.5769 0.9267 H 1 ****1 0.0265 45 H 4.3184 -2.2056 3.5821 H 1 ****1 0.0268 46 H 3.1490 -2.0760 2.2419 H 1 ****1 0.0268 47 H -1.6729 2.3373 0.4236 H 1 ****1 0.1379 48 H -3.9348 1.8020 0.2655 H 1 ****1 0.0631 49 H -4.2963 -0.3059 -1.0958 H 1 ****1 0.0315 50 H -4.4910 -0.5570 0.6554 H 1 ****1 0.0315 51 H -2.8916 -1.9982 -1.0577 H 1 ****1 0.0392 52 H -2.9177 -2.0218 0.7182 H 1 ****1 0.0392 53 H -0.4054 5.4296 2.1512 H 1 ****1 0.0268 54 H -0.0584 5.2077 0.4154 H 1 ****1 0.0268 55 H 1.2784 6.9866 1.4936 H 1 ****1 0.0265 56 H 2.2105 5.7038 0.7240 H 1 ****1 0.0265 57 H 1.6720 5.9786 3.6611 H 1 ****1 0.0265 58 H 3.2001 6.2648 2.8479 H 1 ****1 0.0265 59 H 3.1185 4.0543 3.9130 H 1 ****1 0.0265 60 H 3.3005 3.9601 2.1614 H 1 ****1 0.0265 61 H 0.8043 3.5102 3.7423 H 1 ****1 0.0268 62 H 1.7561 2.3260 2.8038 H 1 ****1 0.0268 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 7 21 1 14 8 9 ar 15 9 5 ar 16 12 14 1 17 13 15 1 18 14 25 1 19 15 16 1 20 16 17 1 21 17 18 1 22 18 19 1 23 19 20 1 24 20 15 1 25 21 22 2 26 22 23 1 27 23 24 1 28 24 8 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 14 1 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 15 36 1 41 16 37 1 42 16 38 1 43 17 39 1 44 17 40 1 45 18 41 1 46 18 42 1 47 19 43 1 48 19 44 1 49 20 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 28 60 1 65 29 61 1 66 29 62 1 @MOLECULE DC-LH-0000314 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 1.5073 -1.2548 0.3067 N.ar 1 ****1 -0.2589 2 C1 1.1752 -0.5493 -0.8448 C.ar 1 ****1 0.3367 3 N2 -0.2262 -0.3357 -1.0962 N.ar 1 ****1 -0.2380 4 C2 -1.0930 -1.1878 -0.4689 C.ar 1 ****1 0.3254 5 C3 -0.7108 -1.8680 0.6538 C.ar 1 ****1 0.2011 6 C4 0.5902 -1.8014 1.2130 C.ar 1 ****1 0.2870 7 N3 -2.3964 -1.5912 -0.7517 N.ar 1 ****1 -0.1313 8 C5 -2.8078 -2.4334 0.2267 C.ar 1 ****1 0.2659 9 N4 -1.8040 -2.5888 1.0852 N.ar 1 ****1 -0.2944 10 O1 0.9009 -2.2189 2.3228 O.2 1 ****1 -0.2650 11 O2 1.9657 -0.1013 -1.6692 O.2 1 ****1 -0.2461 12 C6 -0.6225 0.7372 -2.0294 C.3 1 ****1 0.0335 13 C7 2.9351 -1.4039 0.6300 C.3 1 ****1 0.0310 14 C8 -0.1470 2.1260 -1.5765 C.3 1 ****1 -0.0349 15 C9 3.7134 -2.2211 -0.4113 C.3 1 ****1 -0.0350 16 C10 3.1798 -3.6463 -0.5545 C.3 1 ****1 -0.0543 17 C11 3.9677 -4.4266 -1.5941 C.3 1 ****1 -0.0652 18 C12 -3.1786 -1.3496 -1.8657 C.2 1 ****1 0.1767 19 C13 -4.4659 -1.7274 -1.8272 C.2 1 ****1 -0.0192 20 C14 -5.1310 -2.3640 -0.6336 C.3 1 ****1 -0.0178 21 C15 -4.1283 -3.1239 0.2184 C.3 1 ****1 0.0544 22 C16 -0.6956 2.6375 -0.2393 C.3 1 ****1 -0.0543 23 C17 -2.2100 2.7668 -0.1706 C.3 1 ****1 -0.0652 24 H -1.8366 -3.1350 1.9036 H 1 ****1 0.1716 25 H -1.6899 0.7488 -2.1036 H 1 ****1 0.0495 26 H -0.1612 0.5306 -2.9725 H 1 ****1 0.0495 27 H 3.0190 -1.8939 1.5776 H 1 ****1 0.0494 28 H 3.3603 -0.4222 0.6437 H 1 ****1 0.0494 29 H -0.4291 2.8282 -2.3329 H 1 ****1 0.0282 30 H 0.9083 2.0286 -1.4296 H 1 ****1 0.0282 31 H 4.7401 -2.2673 -0.1137 H 1 ****1 0.0282 32 H 3.5997 -1.7346 -1.3575 H 1 ****1 0.0282 33 H 2.1529 -3.6062 -0.8527 H 1 ****1 0.0263 34 H 3.2799 -4.1418 0.3885 H 1 ****1 0.0263 35 H 3.8785 -3.9444 -2.5451 H 1 ****1 0.0230 36 H 3.5812 -5.4221 -1.6613 H 1 ****1 0.0230 37 H 4.9980 -4.4627 -1.3076 H 1 ****1 0.0230 38 H -2.7841 -0.8922 -2.7025 H 1 ****1 0.1379 39 H -5.0387 -1.5716 -2.6713 H 1 ****1 0.0631 40 H -5.8835 -3.0435 -0.9755 H 1 ****1 0.0315 41 H -5.5634 -1.5893 -0.0354 H 1 ****1 0.0315 42 H -4.0060 -4.1095 -0.1796 H 1 ****1 0.0392 43 H -4.4970 -3.1696 1.2218 H 1 ****1 0.0392 44 H -0.2717 3.6024 -0.0543 H 1 ****1 0.0263 45 H -0.4252 1.9061 0.4934 H 1 ****1 0.0263 46 H -2.5391 3.4902 -0.8870 H 1 ****1 0.0230 47 H -2.4970 3.0809 0.8111 H 1 ****1 0.0230 48 H -2.6590 1.8201 -0.3877 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 7 18 1 14 8 9 ar 15 9 5 ar 16 12 14 1 17 13 15 1 18 14 22 1 19 15 16 1 20 16 17 1 21 18 19 2 22 19 20 1 23 20 21 1 24 21 8 1 25 22 23 1 26 9 24 1 27 12 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 14 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 22 45 1 48 23 46 1 49 23 47 1 50 23 48 1 @MOLECULE DC-LH-0000315 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.3104 -0.1392 -0.0446 N.ar 1 ****1 -0.2589 2 C1 2.9452 1.2014 -0.0510 C.ar 1 ****1 0.3367 3 N2 1.5309 1.5040 -0.0683 N.ar 1 ****1 -0.2380 4 C2 0.6413 0.4591 -0.0641 C.ar 1 ****1 0.3254 5 C3 1.0832 -0.8365 -0.0016 C.ar 1 ****1 0.2011 6 C4 2.4436 -1.2296 0.0144 C.ar 1 ****1 0.2870 7 N3 -0.7595 0.3906 -0.1059 N.ar 1 ****1 -0.1313 8 C5 -1.1327 -0.9067 0.0106 C.ar 1 ****1 0.2659 9 N4 -0.0292 -1.6459 0.0591 N.ar 1 ****1 -0.2944 10 O1 2.8378 -2.3914 0.0776 O.2 1 ****1 -0.2650 11 O2 3.7274 2.1361 -0.0375 O.2 1 ****1 -0.2461 12 C6 1.1764 2.9371 -0.0378 C.3 1 ****1 0.0332 13 C7 4.7487 -0.4301 -0.0019 C.3 1 ****1 0.0308 14 C8 1.0818 3.4711 -1.4653 C.3 1 ****1 -0.0375 15 C9 5.2548 -0.5464 1.4391 C.3 1 ****1 -0.0376 16 C10 6.7438 -0.8489 1.4947 C.3 1 ****1 -0.0637 17 C11 -1.6943 1.3916 -0.2718 C.2 1 ****1 0.1767 18 C12 -2.9956 1.0807 -0.1974 C.2 1 ****1 -0.0192 19 C13 -3.5681 -0.2836 0.0635 C.3 1 ****1 -0.0178 20 C14 -2.5389 -1.4000 0.0173 C.3 1 ****1 0.0544 21 C15 0.7218 4.9472 -1.4959 C.3 1 ****1 -0.0637 22 H -0.0099 -2.6278 0.1283 H 1 ****1 0.1716 23 H 1.9290 3.4789 0.4961 H 1 ****1 0.0495 24 H 0.2326 3.0597 0.4511 H 1 ****1 0.0495 25 H 5.2779 0.3592 -0.4938 H 1 ****1 0.0494 26 H 4.9170 -1.3654 -0.4936 H 1 ****1 0.0494 27 H 0.3299 2.9207 -1.9913 H 1 ****1 0.0280 28 H 2.0399 3.3539 -1.9271 H 1 ****1 0.0280 29 H 4.7232 -1.3346 1.9299 H 1 ****1 0.0280 30 H 5.0889 0.3922 1.9255 H 1 ****1 0.0280 31 H 6.9357 -1.7851 1.0134 H 1 ****1 0.0230 32 H 7.0592 -0.9015 2.5158 H 1 ****1 0.0230 33 H 7.2843 -0.0731 0.9939 H 1 ****1 0.0230 34 H -1.3964 2.3635 -0.4501 H 1 ****1 0.1379 35 H -3.6684 1.8515 -0.3320 H 1 ****1 0.0631 36 H -4.3153 -0.4828 -0.6761 H 1 ****1 0.0315 37 H -3.9676 -0.2692 1.0560 H 1 ****1 0.0315 38 H -2.7011 -1.9748 -0.8706 H 1 ****1 0.0392 39 H -2.6652 -1.9840 0.9049 H 1 ****1 0.0392 40 H -0.2348 5.0906 -1.0385 H 1 ****1 0.0230 41 H 0.6862 5.2846 -2.5107 H 1 ****1 0.0230 42 H 1.4607 5.5057 -0.9601 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 7 17 1 14 8 9 ar 15 9 5 ar 16 12 14 1 17 13 15 1 18 14 21 1 19 15 16 1 20 17 18 2 21 18 19 1 22 19 20 1 23 20 8 1 24 9 22 1 25 12 23 1 26 12 24 1 27 13 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 @MOLECULE DC-LH-0000316 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.2171 -0.2274 -0.1563 N.ar 1 ****1 -0.2591 2 C1 2.8311 1.1058 -0.2397 C.ar 1 ****1 0.3367 3 N2 1.4156 1.3851 -0.1849 N.ar 1 ****1 -0.2383 4 C2 0.5473 0.3273 -0.1315 C.ar 1 ****1 0.3254 5 C3 1.0055 -0.9560 0.0052 C.ar 1 ****1 0.2011 6 C4 2.3739 -1.3198 0.0536 C.ar 1 ****1 0.2869 7 N3 -0.8483 0.2439 -0.1647 N.ar 1 ****1 -0.1313 8 C5 -1.2095 -1.0490 0.0144 C.ar 1 ****1 0.2659 9 N4 -0.0990 -1.7721 0.1251 N.ar 1 ****1 -0.2944 10 O1 2.7932 -2.4562 0.2576 O.2 1 ****1 -0.2650 11 O2 3.5942 2.0515 -0.3285 O.2 1 ****1 -0.2461 12 C6 1.0357 2.8043 -0.0566 C.3 1 ****1 0.0307 13 C7 4.6588 -0.4884 -0.1310 C.3 1 ****1 0.0282 14 C8 0.8938 3.4483 -1.4235 C.3 1 ****1 -0.0467 15 C9 5.2145 -0.4217 1.2860 C.3 1 ****1 -0.0468 16 C10 -1.7881 1.2274 -0.3949 C.2 1 ****1 0.1767 17 C11 -3.0856 0.9221 -0.2605 C.2 1 ****1 -0.0192 18 C12 -3.6299 -0.4194 0.1439 C.3 1 ****1 -0.0178 19 C13 -2.6155 -1.5425 0.0025 C.3 1 ****1 0.0544 20 H -0.0699 -2.7453 0.2709 H 1 ****1 0.1716 21 H 1.7907 3.3210 0.4982 H 1 ****1 0.0492 22 H 0.0954 2.8638 0.4506 H 1 ****1 0.0492 23 H 5.1550 0.2434 -0.7337 H 1 ****1 0.0491 24 H 4.8278 -1.4740 -0.5115 H 1 ****1 0.0491 25 H 1.8285 3.3952 -1.9416 H 1 ****1 0.0247 26 H 0.6082 4.4729 -1.3072 H 1 ****1 0.0247 27 H 0.1447 2.9308 -1.9855 H 1 ****1 0.0247 28 H 5.0553 0.5579 1.6858 H 1 ****1 0.0247 29 H 6.2631 -0.6337 1.2682 H 1 ****1 0.0247 30 H 4.7152 -1.1427 1.8991 H 1 ****1 0.0247 31 H -1.4971 2.1799 -0.6654 H 1 ****1 0.1379 32 H -3.7693 1.6713 -0.4508 H 1 ****1 0.0631 33 H -4.4747 -0.6440 -0.4731 H 1 ****1 0.0315 34 H -3.8943 -0.3572 1.1788 H 1 ****1 0.0315 35 H -2.7928 -2.0501 -0.9227 H 1 ****1 0.0392 36 H -2.7368 -2.1966 0.8406 H 1 ****1 0.0392 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 7 16 1 14 8 9 ar 15 9 5 ar 16 12 14 1 17 13 15 1 18 16 17 2 19 17 18 1 20 18 19 1 21 19 8 1 22 9 20 1 23 12 21 1 24 12 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 14 27 1 30 15 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 19 35 1 38 19 36 1 @MOLECULE DC-LH-0000317 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.1668 -0.4504 -0.0485 N.ar 1 ****1 -0.2620 2 C1 2.7469 0.8661 -0.1721 C.ar 1 ****1 0.3368 3 N2 1.3309 1.1183 -0.1246 N.ar 1 ****1 -0.2336 4 C2 0.4947 0.0375 -0.1280 C.ar 1 ****1 0.3257 5 C3 0.9763 -1.2337 0.0456 C.ar 1 ****1 0.2011 6 C4 2.3528 -1.5649 0.1406 C.ar 1 ****1 0.2867 7 N3 -0.8851 -0.0993 -0.3106 N.ar 1 ****1 -0.1313 8 C5 -1.2324 -1.3801 -0.0383 C.ar 1 ****1 0.2659 9 N4 -0.1125 -2.0732 0.1379 N.ar 1 ****1 -0.2944 10 O1 2.7972 -2.6924 0.3263 O.2 1 ****1 -0.2650 11 O2 3.4863 1.8214 -0.3351 O.2 1 ****1 -0.2461 12 C6 0.9258 2.5223 0.0954 C.3 1 ****1 0.0585 13 C7 4.5995 -0.7065 -0.0596 C.3 1 ****1 0.0196 14 C8 0.8264 2.8177 1.5761 C.ar 1 ****1 -0.0274 15 C9 -1.8100 0.8051 -0.7917 C.2 1 ****1 0.1767 16 C10 -3.1104 0.4924 -0.6938 C.2 1 ****1 -0.0192 17 C11 -3.6470 -0.7671 -0.0661 C.3 1 ****1 -0.0178 18 C12 -2.6293 -1.8967 -0.0757 C.3 1 ****1 0.0544 19 C13 -0.3900 2.6642 2.2605 C.ar 1 ****1 -0.0569 20 C14 -0.4790 2.9364 3.6286 C.ar 1 ****1 -0.0614 21 C15 0.6444 3.3615 4.3326 C.ar 1 ****1 -0.0617 22 C16 1.8564 3.5262 3.6677 C.ar 1 ****1 -0.0614 23 C17 1.9486 3.2586 2.2983 C.ar 1 ****1 -0.0569 24 H -0.0674 -3.0417 0.3089 H 1 ****1 0.1716 25 H -0.0268 2.6901 -0.3621 H 1 ****1 0.0545 26 H 1.6612 3.1674 -0.3382 H 1 ****1 0.0545 27 H 5.1251 0.2132 -0.2108 H 1 ****1 0.0458 28 H 4.8343 -1.3858 -0.8523 H 1 ****1 0.0458 29 H 4.8925 -1.1351 0.8760 H 1 ****1 0.0458 30 H -1.5094 1.6970 -1.2149 H 1 ****1 0.1379 31 H -3.7937 1.1642 -1.0769 H 1 ****1 0.0631 32 H -4.5135 -1.0803 -0.6101 H 1 ****1 0.0315 33 H -3.8833 -0.5487 0.9544 H 1 ****1 0.0315 34 H -2.7615 -2.4749 -0.9663 H 1 ****1 0.0392 35 H -2.7871 -2.4953 0.7970 H 1 ****1 0.0392 36 H -1.2275 2.3469 1.7477 H 1 ****1 0.0621 37 H -1.3802 2.8219 4.1184 H 1 ****1 0.0618 38 H 0.5788 3.5540 5.3444 H 1 ****1 0.0618 39 H 2.6889 3.8465 4.1868 H 1 ****1 0.0618 40 H 2.8503 3.3863 1.8128 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 7 15 1 14 8 9 ar 15 9 5 ar 16 12 14 1 17 14 19 ar 18 15 16 2 19 16 17 1 20 17 18 1 21 18 8 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 14 ar 27 9 24 1 28 12 25 1 29 12 26 1 30 13 27 1 31 13 28 1 32 13 29 1 33 15 30 1 34 16 31 1 35 17 32 1 36 17 33 1 37 18 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 23 40 1 @MOLECULE DC-LH-0000318 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 2.9730 -0.3469 0.2305 N.ar 1 ****1 -0.2586 2 C1 2.5704 0.9763 0.4036 C.ar 1 ****1 0.3370 3 N2 1.1509 1.2574 0.4071 N.ar 1 ****1 -0.2336 4 C2 0.2866 0.2015 0.2597 C.ar 1 ****1 0.3257 5 C3 0.7560 -1.0710 0.0707 C.ar 1 ****1 0.2011 6 C4 2.1207 -1.4414 0.0924 C.ar 1 ****1 0.2870 7 N3 -1.1096 0.0963 0.2519 N.ar 1 ****1 -0.1313 8 C5 -1.4590 -1.1713 -0.0712 C.ar 1 ****1 0.2659 9 N4 -0.3383 -1.8825 -0.1597 N.ar 1 ****1 -0.2944 10 O1 2.5235 -2.6017 0.0026 O.2 1 ****1 -0.2650 11 O2 3.3362 1.9153 0.5269 O.2 1 ****1 -0.2461 12 C6 0.7588 2.6852 0.3307 C.3 1 ****1 0.0585 13 C7 4.4261 -0.6208 0.2715 C.3 1 ****1 0.0339 14 C8 0.5980 3.3509 1.6848 C.ar 1 ****1 -0.0274 15 C9 -2.0600 1.0207 0.6150 C.2 1 ****1 0.1767 16 C10 -3.3569 0.7147 0.4907 C.2 1 ****1 -0.0192 17 C11 -3.9009 -0.5660 -0.0712 C.3 1 ****1 -0.0178 18 C12 -2.8600 -1.6681 -0.1848 C.3 1 ****1 0.0544 19 C13 -0.6007 4.0055 2.0265 C.ar 1 ****1 -0.0569 20 C14 -0.7410 4.6785 3.2441 C.ar 1 ****1 -0.0614 21 C15 0.3347 4.7680 4.1186 C.ar 1 ****1 -0.0617 22 C16 1.5372 4.1556 3.7912 C.ar 1 ****1 -0.0614 23 C17 1.6617 3.4421 2.5959 C.ar 1 ****1 -0.0569 24 C18 5.2567 0.0756 -0.8350 C.3 1 ****1 -0.0228 25 C19 4.8062 -0.2894 -2.2571 C.3 1 ****1 -0.0486 26 C20 5.2241 -1.6955 -2.6748 C.3 1 ****1 -0.0528 27 C21 6.7291 -1.8945 -2.5338 C.3 1 ****1 -0.0530 28 C22 7.2165 -1.5668 -1.1264 C.3 1 ****1 -0.0528 29 C23 6.7661 -0.1818 -0.6663 C.3 1 ****1 -0.0486 30 H -0.2950 -2.8454 -0.3600 H 1 ****1 0.1716 31 H -0.1735 2.7514 -0.1902 H 1 ****1 0.0545 32 H 1.5493 3.1982 -0.1761 H 1 ****1 0.0545 33 H 4.5672 -1.6772 0.1766 H 1 ****1 0.0497 34 H 4.7780 -0.2261 1.2017 H 1 ****1 0.0497 35 H -1.7758 1.9430 0.9804 H 1 ****1 0.1379 36 H -4.0408 1.4192 0.8082 H 1 ****1 0.0631 37 H -4.2929 -0.3684 -1.0470 H 1 ****1 0.0315 38 H -4.6537 -0.9124 0.6058 H 1 ****1 0.0315 39 H -2.9744 -2.1465 -1.1350 H 1 ****1 0.0392 40 H -3.0234 -2.3430 0.6292 H 1 ****1 0.0392 41 H -1.3923 3.9882 1.3645 H 1 ****1 0.0621 42 H -1.6450 5.1093 3.4934 H 1 ****1 0.0618 43 H 0.2406 5.2863 5.0061 H 1 ****1 0.0618 44 H 2.3422 4.2277 4.4330 H 1 ****1 0.0618 45 H 2.5546 2.9724 2.3787 H 1 ****1 0.0621 46 H 5.0728 1.1223 -0.7100 H 1 ****1 0.0318 47 H 5.2372 0.4113 -2.9413 H 1 ****1 0.0268 48 H 3.7368 -0.2571 -2.2711 H 1 ****1 0.0268 49 H 4.9466 -1.8519 -3.6963 H 1 ****1 0.0265 50 H 4.7306 -2.3970 -2.0351 H 1 ****1 0.0265 51 H 7.2294 -1.2551 -3.2308 H 1 ****1 0.0265 52 H 6.9473 -2.9236 -2.7291 H 1 ****1 0.0265 53 H 8.2858 -1.6025 -1.1153 H 1 ****1 0.0265 54 H 6.7951 -2.2877 -0.4573 H 1 ****1 0.0265 55 H 7.2980 0.5512 -1.2360 H 1 ****1 0.0268 56 H 6.9747 -0.1212 0.3814 H 1 ****1 0.0268 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 7 15 1 14 8 9 ar 15 9 5 ar 16 12 14 1 17 13 24 1 18 14 19 ar 19 15 16 2 20 16 17 1 21 17 18 1 22 18 8 1 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 14 ar 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 24 1 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 15 35 1 40 16 36 1 41 17 37 1 42 17 38 1 43 18 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @MOLECULE DC-LH-0000319 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 N1 3.1583 -0.3873 0.3071 N.ar 1 ****1 -0.2545 2 C1 2.7991 0.9239 0.0079 C.ar 1 ****1 0.3370 3 N2 1.3855 1.2196 -0.0620 N.ar 1 ****1 -0.2377 4 C2 0.5120 0.2188 0.2635 C.ar 1 ****1 0.3255 5 C3 0.9348 -1.0663 0.4633 C.ar 1 ****1 0.2011 6 C4 2.2945 -1.4591 0.5242 C.ar 1 ****1 0.2873 7 N3 -0.8713 0.1908 0.4103 N.ar 1 ****1 -0.1313 8 C5 -1.2809 -1.0957 0.3389 C.ar 1 ****1 0.2659 9 N4 -0.1981 -1.8584 0.4857 N.ar 1 ****1 -0.2944 10 O1 2.6852 -2.6070 0.7282 O.2 1 ****1 -0.2650 11 O2 3.5782 1.8229 -0.2342 O.2 1 ****1 -0.2461 12 C6 0.9931 2.5522 -0.5969 C.3 1 ****1 0.0363 13 C7 4.5929 -0.6622 0.3536 C.3 1 ****1 0.0560 14 C8 1.4566 2.7626 -2.0600 C.3 1 ****1 -0.0227 15 C9 -1.7471 1.2150 0.6973 C.2 1 ****1 0.1767 16 C10 -3.0602 0.9638 0.6065 C.2 1 ****1 -0.0192 17 C11 -3.6650 -0.3417 0.1613 C.3 1 ****1 -0.0178 18 C12 -2.7040 -1.5218 0.2383 C.3 1 ****1 0.0544 19 C13 5.1578 -0.4213 1.7328 C.ar 1 ****1 -0.0275 20 C14 5.6357 0.8472 2.0952 C.ar 1 ****1 -0.0569 21 C15 6.1534 1.0709 3.3711 C.ar 1 ****1 -0.0614 22 C16 6.1975 0.0324 4.2978 C.ar 1 ****1 -0.0617 23 C17 5.7192 -1.2297 3.9526 C.ar 1 ****1 -0.0614 24 C18 5.1970 -1.4563 2.6784 C.ar 1 ****1 -0.0569 25 C19 1.0867 4.1631 -2.5883 C.3 1 ****1 -0.0486 26 C20 -0.3805 4.3004 -2.9875 C.3 1 ****1 -0.0528 27 C21 -0.7852 3.2126 -3.9756 C.3 1 ****1 -0.0530 28 C22 -0.5155 1.8282 -3.3976 C.3 1 ****1 -0.0528 29 C23 0.9530 1.6689 -3.0159 C.3 1 ****1 -0.0486 30 H -0.2040 -2.8369 0.5936 H 1 ****1 0.1716 31 H 1.4335 3.3112 0.0154 H 1 ****1 0.0498 32 H -0.0754 2.6071 -0.5826 H 1 ****1 0.0498 33 H 5.0924 -0.0222 -0.3434 H 1 ****1 0.0544 34 H 4.7460 -1.6911 0.1030 H 1 ****1 0.0544 35 H 2.5236 2.6874 -2.0355 H 1 ****1 0.0318 36 H -1.4021 2.1475 0.9738 H 1 ****1 0.1379 37 H -3.7083 1.7252 0.8618 H 1 ****1 0.0631 38 H -3.9884 -0.2354 -0.8531 H 1 ****1 0.0315 39 H -4.4741 -0.5543 0.8285 H 1 ****1 0.0315 40 H -2.8218 -2.1177 -0.6426 H 1 ****1 0.0392 41 H -2.9400 -2.0748 1.1234 H 1 ****1 0.0392 42 H 5.6041 1.6206 1.4126 H 1 ****1 0.0621 43 H 6.5039 2.0068 3.6285 H 1 ****1 0.0618 44 H 6.5844 0.1977 5.2401 H 1 ****1 0.0618 45 H 5.7512 -1.9985 4.6404 H 1 ****1 0.0618 46 H 4.8374 -2.3913 2.4304 H 1 ****1 0.0621 47 H 1.6912 4.3711 -3.4463 H 1 ****1 0.0268 48 H 1.2596 4.8543 -1.7900 H 1 ****1 0.0268 49 H -0.5310 5.2578 -3.4410 H 1 ****1 0.0265 50 H -0.9823 4.2015 -2.1083 H 1 ****1 0.0265 51 H -0.2228 3.3315 -4.8780 H 1 ****1 0.0265 52 H -1.8327 3.3027 -4.1747 H 1 ****1 0.0265 53 H -0.7687 1.0889 -4.1285 H 1 ****1 0.0265 54 H -1.1107 1.7058 -2.5169 H 1 ****1 0.0265 55 H 1.5412 1.7017 -3.9091 H 1 ****1 0.0268 56 H 1.0471 0.7339 -2.5042 H 1 ****1 0.0268 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 2 11 2 5 3 4 ar 6 3 12 1 7 4 5 ar 8 4 7 ar 9 5 6 ar 10 6 1 ar 11 6 10 2 12 7 8 ar 13 7 15 1 14 8 9 ar 15 9 5 ar 16 12 14 1 17 13 19 1 18 14 25 1 19 15 16 2 20 16 17 1 21 17 18 1 22 18 8 1 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 19 ar 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 14 1 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 15 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 18 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @MOLECULE DC-LH-0000320 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4447 0.6494 -0.0484 C.ar 1 ****1 -0.0609 2 C2 -2.3947 -0.7454 -0.0237 C.ar 1 ****1 -0.0597 3 C3 -1.1625 -1.4046 0.0292 C.ar 1 ****1 -0.0355 4 C4 0.0306 -0.6797 0.0419 C.ar 1 ****1 0.0781 5 C5 -0.0372 0.7164 0.0321 C.ar 1 ****1 0.0647 6 C6 -1.2629 1.3879 -0.0091 C.ar 1 ****1 -0.0474 7 N1 1.2504 -1.3785 0.0180 N.ar 1 ****1 -0.2340 8 C7 2.3398 -0.6852 -0.0368 C.ar 1 ****1 0.1072 9 N2 2.3678 0.6828 -0.0304 N.ar 1 ****1 -0.3106 10 C8 1.2362 1.4569 0.0295 C.ar 1 ****1 0.2592 11 O1 1.2851 2.6785 0.0689 O.2 1 ****1 -0.2672 12 C9 3.6785 -1.3554 -0.1310 C.3 1 ****1 -0.0064 13 H -3.3551 1.1331 -0.0956 H 1 ****1 0.0618 14 H -3.2699 -1.2918 -0.0446 H 1 ****1 0.0618 15 H -1.1349 -2.4358 0.0590 H 1 ****1 0.0639 16 H -1.2925 2.4195 -0.0103 H 1 ****1 0.0626 17 H 3.2421 1.1336 -0.0708 H 1 ****1 0.1700 18 H 3.5468 -2.4172 -0.1286 H 1 ****1 0.0307 19 H 4.2805 -1.0688 0.7059 H 1 ****1 0.0307 20 H 4.1632 -1.0582 -1.0375 H 1 ****1 0.0307 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 1 13 1 15 2 14 1 16 3 15 1 17 6 16 1 18 9 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE DC-LH-0000321 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4218 -0.7426 -0.0086 C.ar 1 ****1 0.0418 2 C2 -2.4259 0.6527 -0.0379 C.ar 1 ****1 -0.0413 3 C3 -1.2164 1.3548 -0.0177 C.ar 1 ****1 -0.0341 4 C4 -0.0005 0.6694 0.0137 C.ar 1 ****1 0.0782 5 C5 -0.0212 -0.7293 0.0378 C.ar 1 ****1 0.0661 6 C6 -1.2217 -1.4450 0.0378 C.ar 1 ****1 -0.0290 7 N1 1.1941 1.4072 -0.0090 N.ar 1 ****1 -0.2340 8 C7 2.3081 0.7523 -0.0380 C.ar 1 ****1 0.1072 9 N2 2.3814 -0.6140 -0.0282 N.ar 1 ****1 -0.3106 10 C8 1.2763 -1.4254 0.0244 C.ar 1 ****1 0.2593 11 O1 1.3626 -2.6449 0.0460 O.2 1 ****1 -0.2672 12 C9 3.6250 1.4681 -0.0968 C.3 1 ****1 -0.0064 13 Cl1 -3.9126 -1.5995 -0.0499 Cl 1 ****1 -0.0835 14 H -3.3204 1.1660 -0.0744 H 1 ****1 0.0633 15 H -1.2228 2.3867 -0.0260 H 1 ****1 0.0639 16 H -1.2180 -2.4765 0.0717 H 1 ****1 0.0640 17 H 3.2706 -1.0354 -0.0605 H 1 ****1 0.1700 18 H 3.4568 2.5248 -0.0999 H 1 ****1 0.0307 19 H 4.1443 1.1869 -0.9890 H 1 ****1 0.0307 20 H 4.2133 1.2031 0.7568 H 1 ****1 0.0307 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 2 14 1 16 3 15 1 17 6 16 1 18 9 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE DC-LH-0000322 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4227 -0.7429 -0.0045 C.ar 1 ****1 0.0187 2 C2 -2.4275 0.6523 -0.0357 C.ar 1 ****1 -0.0457 3 C3 -1.2175 1.3535 -0.0183 C.ar 1 ****1 -0.0345 4 C4 -0.0013 0.6685 0.0125 C.ar 1 ****1 0.0782 5 C5 -0.0217 -0.7299 0.0382 C.ar 1 ****1 0.0657 6 C6 -1.2223 -1.4459 0.0409 C.ar 1 ****1 -0.0334 7 N1 1.1933 1.4069 -0.0113 N.ar 1 ****1 -0.2340 8 C7 2.3073 0.7521 -0.0393 C.ar 1 ****1 0.1072 9 N2 2.3811 -0.6141 -0.0285 N.ar 1 ****1 -0.3106 10 C8 1.2761 -1.4258 0.0244 C.ar 1 ****1 0.2592 11 O1 1.3636 -2.6454 0.0461 O.2 1 ****1 -0.2672 12 C9 3.6242 1.4681 -0.0975 C.3 1 ****1 -0.0064 13 Br1 -4.0604 -1.6854 -0.0468 Br 1 ****1 -0.0503 14 H -3.3221 1.1656 -0.0715 H 1 ****1 0.0629 15 H -1.2236 2.3854 -0.0284 H 1 ****1 0.0639 16 H -1.2187 -2.4773 0.0758 H 1 ****1 0.0637 17 H 3.2703 -1.0353 -0.0602 H 1 ****1 0.1700 18 H 3.4557 2.5247 -0.1015 H 1 ****1 0.0307 19 H 4.1442 1.1864 -0.9892 H 1 ****1 0.0307 20 H 4.2118 1.2038 0.7567 H 1 ****1 0.0307 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 2 14 1 16 3 15 1 17 6 16 1 18 9 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE DC-LH-0000323 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4179 -0.7419 0.0177 C.ar 1 ****1 -0.0496 2 C2 -2.4048 0.6585 -0.0181 C.ar 1 ****1 -0.0568 3 C3 -1.1934 1.3597 -0.0189 C.ar 1 ****1 -0.0353 4 C4 0.0233 0.6779 0.0053 C.ar 1 ****1 0.0781 5 C5 0.0027 -0.7185 0.0392 C.ar 1 ****1 0.0649 6 C6 -1.2007 -1.4319 0.0579 C.ar 1 ****1 -0.0444 7 N1 1.2186 1.4175 -0.0243 N.ar 1 ****1 -0.2340 8 C7 2.3318 0.7616 -0.0470 C.ar 1 ****1 0.1072 9 N2 2.4055 -0.6047 -0.0310 N.ar 1 ****1 -0.3106 10 C8 1.3000 -1.4159 0.0238 C.ar 1 ****1 0.2592 11 O1 1.3901 -2.6359 0.0470 O.2 1 ****1 -0.2672 12 C9 3.6493 1.4765 -0.1026 C.3 1 ****1 -0.0064 13 C10 -3.7106 -1.5028 0.0267 C.3 1 ****1 -0.0397 14 H -3.2963 1.1777 -0.0441 H 1 ****1 0.0621 15 H -1.2005 2.3916 -0.0376 H 1 ****1 0.0639 16 H -1.1910 -2.4629 0.1012 H 1 ****1 0.0628 17 H 3.2947 -1.0261 -0.0603 H 1 ****1 0.1700 18 H 3.4816 2.5332 -0.1111 H 1 ****1 0.0307 19 H 4.1726 1.1912 -0.9913 H 1 ****1 0.0307 20 H 4.2335 1.2149 0.7548 H 1 ****1 0.0307 21 H -4.5295 -0.8150 -0.0081 H 1 ****1 0.0278 22 H -3.7739 -2.0878 0.9204 H 1 ****1 0.0278 23 H -3.7505 -2.1483 -0.8257 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 2 14 1 16 3 15 1 17 6 16 1 18 9 17 1 19 12 18 1 20 12 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 @MOLECULE DC-LH-0000324 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4413 0.6790 -0.0635 C.ar 1 ****1 -0.0607 2 C2 -2.4057 -0.7138 0.0270 C.ar 1 ****1 -0.0568 3 C3 -1.1817 -1.3982 0.1271 C.ar 1 ****1 -0.0243 4 C4 0.0232 -0.6742 0.0900 C.ar 1 ****1 0.0810 5 C5 -0.0366 0.7237 0.0260 C.ar 1 ****1 0.0649 6 C6 -1.2547 1.4056 -0.0419 C.ar 1 ****1 -0.0473 7 N1 1.2512 -1.3666 0.0745 N.ar 1 ****1 -0.2337 8 C7 2.3394 -0.6764 -0.0179 C.ar 1 ****1 0.1072 9 N2 2.3685 0.6898 -0.0460 N.ar 1 ****1 -0.3106 10 C8 1.2378 1.4636 0.0101 C.ar 1 ****1 0.2592 11 O1 1.2885 2.6850 0.0398 O.2 1 ****1 -0.2672 12 C9 3.6760 -1.3497 -0.1206 C.3 1 ****1 -0.0064 13 C10 -1.1704 -2.8927 0.2889 C.3 1 ****1 -0.0377 14 H -3.3460 1.1687 -0.1461 H 1 ****1 0.0618 15 H -3.2889 -1.2476 0.0203 H 1 ****1 0.0621 16 H -1.2740 2.4368 -0.0756 H 1 ****1 0.0626 17 H 3.2420 1.1394 -0.1094 H 1 ****1 0.1700 18 H 3.5440 -2.4111 -0.0894 H 1 ****1 0.0307 19 H 4.2937 -1.0429 0.6974 H 1 ****1 0.0307 20 H 4.1436 -1.0754 -1.0431 H 1 ****1 0.0307 21 H -2.1759 -3.2585 0.2941 H 1 ****1 0.0278 22 H -0.6932 -3.1479 1.2120 H 1 ****1 0.0278 23 H -0.6340 -3.3354 -0.5242 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 3 13 1 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 1 14 1 16 2 15 1 17 6 16 1 18 9 17 1 19 12 18 1 20 12 19 1 21 12 20 1 22 13 21 1 23 13 22 1 24 13 23 1 @MOLECULE DC-LH-0000325 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4287 -0.7337 -0.0144 C.ar 1 ****1 -0.0256 2 C2 -2.4244 0.6596 -0.0505 C.ar 1 ****1 -0.0570 3 C3 -1.2104 1.3507 -0.0244 C.ar 1 ****1 -0.0353 4 C4 0.0047 0.6590 0.0143 C.ar 1 ****1 0.0809 5 C5 -0.0129 -0.7394 0.0403 C.ar 1 ****1 0.0997 6 C6 -1.2226 -1.4290 0.0389 C.ar 1 ****1 0.1377 7 N1 1.1973 1.4033 -0.0053 N.ar 1 ****1 -0.2339 8 C7 2.3134 0.7529 -0.0342 C.ar 1 ****1 0.1072 9 N2 2.3886 -0.6120 -0.0247 N.ar 1 ****1 -0.3105 10 C8 1.2861 -1.4315 0.0264 C.ar 1 ****1 0.2620 11 O1 1.4058 -2.6473 0.0438 O.2 1 ****1 -0.2671 12 C9 3.6281 1.4723 -0.0938 C.3 1 ****1 -0.0064 13 F1 -1.2666 -2.7677 0.0736 F 1 ****1 -0.2046 14 H -3.3228 -1.2489 -0.0270 H 1 ****1 0.0646 15 H -3.3149 1.1791 -0.0964 H 1 ****1 0.0619 16 H -1.2103 2.3827 -0.0338 H 1 ****1 0.0639 17 H 3.2793 -1.0302 -0.0561 H 1 ****1 0.1700 18 H 3.4569 2.5285 -0.0966 H 1 ****1 0.0307 19 H 4.1474 1.1928 -0.9866 H 1 ****1 0.0307 20 H 4.2178 1.2089 0.7592 H 1 ****1 0.0307 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 6 13 1 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 1 14 1 16 2 15 1 17 3 16 1 18 9 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE DC-LH-0000326 20 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4491 0.6486 -0.0379 C.ar 1 ****1 -0.0425 2 C2 -2.3932 -0.7460 -0.0082 C.ar 1 ****1 0.0430 3 C3 -1.1663 -1.4100 0.0416 C.ar 1 ****1 -0.0172 4 C4 0.0246 -0.6814 0.0455 C.ar 1 ****1 0.0795 5 C5 -0.0415 0.7159 0.0307 C.ar 1 ****1 0.0648 6 C6 -1.2670 1.3883 -0.0078 C.ar 1 ****1 -0.0460 7 N1 1.2450 -1.3784 0.0195 N.ar 1 ****1 -0.2340 8 C7 2.3354 -0.6864 -0.0384 C.ar 1 ****1 0.1072 9 N2 2.3635 0.6816 -0.0351 N.ar 1 ****1 -0.3106 10 C8 1.2326 1.4560 0.0235 C.ar 1 ****1 0.2592 11 O1 1.2785 2.6775 0.0596 O.2 1 ****1 -0.2672 12 C9 3.6737 -1.3573 -0.1322 C.3 1 ****1 -0.0064 13 Cl1 -3.8533 -1.6557 -0.0561 Cl 1 ****1 -0.0835 14 H -3.3609 1.1300 -0.0818 H 1 ****1 0.0632 15 H -1.1396 -2.4410 0.0755 H 1 ****1 0.0653 16 H -1.2964 2.4198 -0.0139 H 1 ****1 0.0626 17 H 3.2379 1.1321 -0.0768 H 1 ****1 0.1700 18 H 3.5415 -2.4191 -0.1272 H 1 ****1 0.0307 19 H 4.2766 -1.0691 0.7035 H 1 ****1 0.0307 20 H 4.1578 -1.0624 -1.0397 H 1 ****1 0.0307 @BOND 1 1 2 ar 2 2 3 ar 3 2 13 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 1 14 1 16 3 15 1 17 6 16 1 18 9 17 1 19 12 18 1 20 12 19 1 21 12 20 1 @MOLECULE DC-LH-0000327 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3144 -0.6195 0.0460 C.ar 1 ****1 0.1623 2 C2 -2.2697 0.7880 0.1056 C.ar 1 ****1 0.1635 3 C3 -1.0245 1.4311 0.1000 C.ar 1 ****1 0.0099 4 C4 0.1664 0.7043 0.0474 C.ar 1 ****1 0.0818 5 C5 0.1065 -0.6883 0.0090 C.ar 1 ****1 0.0684 6 C6 -1.1206 -1.3535 0.0156 C.ar 1 ****1 -0.0019 7 N1 1.3788 1.4126 0.0525 N.ar 1 ****1 -0.2339 8 C7 2.4765 0.7329 0.0233 C.ar 1 ****1 0.1072 9 N2 2.5152 -0.6338 -0.0172 N.ar 1 ****1 -0.3106 10 C8 1.3870 -1.4157 -0.0313 C.ar 1 ****1 0.2593 11 O1 1.4471 -2.6415 -0.0754 O.2 1 ****1 -0.2671 12 C9 3.8054 1.4285 0.0423 C.3 1 ****1 -0.0064 13 O2 -3.4562 1.4607 0.2075 O.3 1 ****1 -0.4914 14 O3 -3.4399 -1.4062 0.0579 O.3 1 ****1 -0.4914 15 C10 -4.6217 -0.8471 -0.5070 C.3 1 ****1 0.0790 16 C11 -3.4412 2.8794 0.1509 C.3 1 ****1 0.0790 17 H -0.9872 2.4618 0.1354 H 1 ****1 0.0677 18 H -1.1489 -2.3849 -0.0020 H 1 ****1 0.0663 19 H 3.3937 -1.0776 -0.0371 H 1 ****1 0.1700 20 H 3.6534 2.4872 0.0738 H 1 ****1 0.0307 21 H 4.3543 1.1731 -0.8400 H 1 ****1 0.0307 22 H 4.3564 1.1214 0.9066 H 1 ****1 0.0307 23 H -5.4206 -1.5553 -0.4361 H 1 ****1 0.0660 24 H -4.4470 -0.6083 -1.5353 H 1 ****1 0.0660 25 H -4.8854 0.0425 0.0259 H 1 ****1 0.0660 26 H -4.4403 3.2507 0.2443 H 1 ****1 0.0660 27 H -3.0295 3.1947 -0.7851 H 1 ****1 0.0660 28 H -2.8423 3.2620 0.9509 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 14 1 3 2 3 ar 4 2 13 1 5 3 4 ar 6 4 5 ar 7 4 7 ar 8 5 6 ar 9 6 1 ar 10 7 8 ar 11 8 9 ar 12 8 12 1 13 9 10 ar 14 10 5 ar 15 10 11 2 16 13 16 1 17 14 15 1 18 3 17 1 19 6 18 1 20 9 19 1 21 12 20 1 22 12 21 1 23 12 22 1 24 15 23 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @MOLECULE DC-LH-0000328 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4629 -0.6861 0.0309 C.ar 1 ****1 0.0418 2 C2 -2.4215 0.7080 -0.0124 C.ar 1 ****1 -0.0413 3 C3 -1.1890 1.3687 -0.0391 C.ar 1 ****1 -0.0341 4 C4 0.0042 0.6437 -0.0233 C.ar 1 ****1 0.0786 5 C5 -0.0624 -0.7516 0.0189 C.ar 1 ****1 0.0661 6 C6 -1.2857 -1.4275 0.0474 C.ar 1 ****1 -0.0290 7 N1 1.2210 1.3424 -0.0506 N.ar 1 ****1 -0.2290 8 C7 2.3246 0.6628 -0.0579 C.ar 1 ****1 0.1414 9 N2 2.3427 -0.7139 -0.0179 N.ar 1 ****1 -0.3064 10 C8 1.2109 -1.4862 0.0384 C.ar 1 ****1 0.2595 11 O1 1.2586 -2.7082 0.1075 O.2 1 ****1 -0.2671 12 C9 3.6427 1.3515 -0.0876 C.ar 1 ****1 0.0174 13 Cl1 -3.9817 -1.4926 0.0644 Cl 1 ****1 -0.0835 14 C10 4.7687 0.7652 -0.6806 C.ar 1 ****1 -0.0511 15 C11 5.9895 1.4452 -0.6849 C.ar 1 ****1 -0.0611 16 C12 6.0890 2.7100 -0.1059 C.ar 1 ****1 -0.0617 17 C13 4.9679 3.3039 0.4716 C.ar 1 ****1 -0.0611 18 C14 3.7459 2.6291 0.4773 C.ar 1 ****1 -0.0511 19 H -3.2991 1.2509 -0.0247 H 1 ****1 0.0633 20 H -1.1613 2.3998 -0.0707 H 1 ****1 0.0639 21 H -1.3151 -2.4585 0.0802 H 1 ****1 0.0640 22 H 3.2160 -1.1683 -0.0305 H 1 ****1 0.1704 23 H 4.6965 -0.1685 -1.1140 H 1 ****1 0.0625 24 H 6.8194 1.0104 -1.1177 H 1 ****1 0.0618 25 H 6.9935 3.2068 -0.1050 H 1 ****1 0.0618 26 H 5.0413 4.2422 0.8950 H 1 ****1 0.0618 27 H 2.9153 3.0733 0.8991 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 12 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 12 ar 21 2 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 14 23 1 26 15 24 1 27 16 25 1 28 17 26 1 29 18 27 1 @MOLECULE DC-LH-0000329 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4632 -0.6874 0.0280 C.ar 1 ****1 0.0187 2 C2 -2.4227 0.7068 -0.0155 C.ar 1 ****1 -0.0457 3 C3 -1.1898 1.3668 -0.0412 C.ar 1 ****1 -0.0344 4 C4 0.0038 0.6423 -0.0244 C.ar 1 ****1 0.0786 5 C5 -0.0624 -0.7528 0.0180 C.ar 1 ****1 0.0657 6 C6 -1.2857 -1.4291 0.0457 C.ar 1 ****1 -0.0334 7 N1 1.2206 1.3418 -0.0511 N.ar 1 ****1 -0.2290 8 C7 2.3242 0.6624 -0.0579 C.ar 1 ****1 0.1414 9 N2 2.3429 -0.7142 -0.0176 N.ar 1 ****1 -0.3064 10 C8 1.2113 -1.4870 0.0384 C.ar 1 ****1 0.2595 11 O1 1.2603 -2.7090 0.1080 O.2 1 ****1 -0.2671 12 C9 3.6421 1.3514 -0.0873 C.ar 1 ****1 0.0174 13 Br1 -4.1316 -1.5746 0.0635 Br 1 ****1 -0.0503 14 C10 4.7678 0.7661 -0.6818 C.ar 1 ****1 -0.0511 15 C11 5.9884 1.4463 -0.6862 C.ar 1 ****1 -0.0611 16 C12 6.0881 2.7104 -0.1056 C.ar 1 ****1 -0.0617 17 C13 4.9673 3.3033 0.4736 C.ar 1 ****1 -0.0611 18 C14 3.7454 2.6283 0.4792 C.ar 1 ****1 -0.0511 19 H -3.3003 1.2497 -0.0286 H 1 ****1 0.0629 20 H -1.1620 2.3979 -0.0730 H 1 ****1 0.0639 21 H -1.3150 -2.4601 0.0786 H 1 ****1 0.0637 22 H 3.2164 -1.1683 -0.0298 H 1 ****1 0.1704 23 H 4.6954 -0.1671 -1.1164 H 1 ****1 0.0625 24 H 6.8180 1.0122 -1.1202 H 1 ****1 0.0618 25 H 6.9925 3.2074 -0.1047 H 1 ****1 0.0618 26 H 5.0408 4.2410 0.8982 H 1 ****1 0.0618 27 H 2.9151 3.0717 0.9023 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 12 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 12 ar 21 2 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 14 23 1 26 15 24 1 27 16 25 1 28 17 26 1 29 18 27 1 @MOLECULE DC-LH-0000330 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4508 -0.7200 0.0216 C.ar 1 ****1 -0.0496 2 C2 -2.3980 0.6801 0.0090 C.ar 1 ****1 -0.0568 3 C3 -1.1675 1.3464 -0.0186 C.ar 1 ****1 -0.0352 4 C4 0.0298 0.6303 -0.0233 C.ar 1 ****1 0.0785 5 C5 -0.0303 -0.7637 0.0035 C.ar 1 ****1 0.0650 6 C6 -1.2531 -1.4438 0.0324 C.ar 1 ****1 -0.0444 7 N1 1.2438 1.3369 -0.0505 N.ar 1 ****1 -0.2290 8 C7 2.3498 0.6619 -0.0707 C.ar 1 ****1 0.1414 9 N2 2.3750 -0.7148 -0.0444 N.ar 1 ****1 -0.3064 10 C8 1.2468 -1.4934 0.0102 C.ar 1 ****1 0.2595 11 O1 1.3047 -2.7161 0.0677 O.2 1 ****1 -0.2671 12 C9 3.6647 1.3571 -0.1011 C.ar 1 ****1 0.0174 13 C10 -3.7689 -1.4331 0.0865 C.3 1 ****1 -0.0397 14 C11 4.7906 0.7813 -0.7045 C.ar 1 ****1 -0.0511 15 C12 6.0081 1.4671 -0.7093 C.ar 1 ****1 -0.0611 16 C13 6.1044 2.7277 -0.1205 C.ar 1 ****1 -0.0617 17 C14 4.9833 3.3114 0.4674 C.ar 1 ****1 -0.0611 18 C15 3.7647 2.6306 0.4736 C.ar 1 ****1 -0.0511 19 H -3.2744 1.2249 0.0201 H 1 ****1 0.0621 20 H -1.1456 2.3780 -0.0356 H 1 ****1 0.0639 21 H -1.2715 -2.4752 0.0615 H 1 ****1 0.0628 22 H 3.2504 -1.1648 -0.0658 H 1 ****1 0.1704 23 H -4.5634 -0.7167 0.0673 H 1 ****1 0.0278 24 H -3.8228 -2.0013 0.9916 H 1 ****1 0.0278 25 H -3.8607 -2.0901 -0.7530 H 1 ****1 0.0278 26 H 4.7208 -0.1492 -1.1452 H 1 ****1 0.0625 27 H 6.8379 1.0398 -1.1496 H 1 ****1 0.0618 28 H 7.0066 3.2289 -0.1201 H 1 ****1 0.0618 29 H 5.0543 4.2466 0.8980 H 1 ****1 0.0618 30 H 2.9341 3.0672 0.9032 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 12 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 12 ar 21 2 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 13 23 1 26 13 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 @MOLECULE DC-LH-0000331 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4900 0.6084 0.0827 C.ar 1 ****1 -0.0607 2 C2 -2.3829 -0.7827 0.1319 C.ar 1 ****1 -0.0568 3 C3 -1.1244 -1.4091 0.1078 C.ar 1 ****1 -0.0243 4 C4 0.0412 -0.6254 0.0352 C.ar 1 ****1 0.0814 5 C5 -0.0892 0.7672 -0.0118 C.ar 1 ****1 0.0650 6 C6 -1.3408 1.3898 0.0098 C.ar 1 ****1 -0.0473 7 N1 1.3004 -1.2557 0.0122 N.ar 1 ****1 -0.2287 8 C7 2.3665 -0.5219 -0.0322 C.ar 1 ****1 0.1414 9 N2 2.3154 0.8520 -0.0795 N.ar 1 ****1 -0.3064 10 C8 1.1447 1.5647 -0.0912 C.ar 1 ****1 0.2595 11 O1 1.1326 2.7877 -0.1699 O.2 1 ****1 -0.2671 12 C9 3.7168 -1.1451 -0.0571 C.ar 1 ****1 0.0174 13 C10 4.8368 -0.5021 0.4862 C.ar 1 ****1 -0.0511 14 C11 6.0884 -1.1219 0.4405 C.ar 1 ****1 -0.0611 15 C12 6.2249 -2.3830 -0.1393 C.ar 1 ****1 -0.0617 16 C13 5.1107 -3.0333 -0.6675 C.ar 1 ****1 -0.0611 17 C14 3.8581 -2.4188 -0.6228 C.ar 1 ****1 -0.0511 18 C15 -1.0320 -2.9085 0.1642 C.3 1 ****1 -0.0377 19 H -3.4196 1.0563 0.1003 H 1 ****1 0.0618 20 H -3.2377 -1.3582 0.1868 H 1 ****1 0.0621 21 H -1.4117 2.4186 -0.0279 H 1 ****1 0.0626 22 H 3.1645 1.3495 -0.1065 H 1 ****1 0.1704 23 H 4.7375 0.4290 0.9199 H 1 ****1 0.0625 24 H 6.9136 -0.6453 0.8366 H 1 ****1 0.0618 25 H 7.1518 -2.8352 -0.1774 H 1 ****1 0.0618 26 H 5.2119 -3.9687 -1.0914 H 1 ****1 0.0618 27 H 3.0331 -2.9047 -1.0079 H 1 ****1 0.0625 28 H -2.0163 -3.3248 0.2157 H 1 ****1 0.0278 29 H -0.4760 -3.1991 1.0310 H 1 ****1 0.0278 30 H -0.5378 -3.2687 -0.7138 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 3 18 1 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 1 19 1 22 2 20 1 23 6 21 1 24 9 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 16 26 1 29 17 27 1 30 18 28 1 31 18 29 1 32 18 30 1 @MOLECULE DC-LH-0000332 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4711 -0.6748 0.0231 C.ar 1 ****1 -0.0256 2 C2 -2.4207 0.7173 -0.0188 C.ar 1 ****1 -0.0570 3 C3 -1.1835 1.3660 -0.0406 C.ar 1 ****1 -0.0353 4 C4 0.0086 0.6340 -0.0209 C.ar 1 ****1 0.0813 5 C5 -0.0558 -0.7613 0.0209 C.ar 1 ****1 0.0998 6 C6 -1.2879 -1.4100 0.0431 C.ar 1 ****1 0.1377 7 N1 1.2239 1.3384 -0.0454 N.ar 1 ****1 -0.2289 8 C7 2.3292 0.6627 -0.0523 C.ar 1 ****1 0.1414 9 N2 2.3485 -0.7129 -0.0134 N.ar 1 ****1 -0.3064 10 C8 1.2186 -1.4924 0.0452 C.ar 1 ****1 0.2623 11 O1 1.2992 -2.7114 0.1218 O.2 1 ****1 -0.2670 12 C9 3.6458 1.3540 -0.0804 C.ar 1 ****1 0.0174 13 C10 4.7745 0.7687 -0.6693 C.ar 1 ****1 -0.0511 14 C11 5.9938 1.4512 -0.6727 C.ar 1 ****1 -0.0611 15 C12 6.0893 2.7177 -0.0967 C.ar 1 ****1 -0.0617 16 C13 4.9657 3.3106 0.4770 C.ar 1 ****1 -0.0611 17 C14 3.7451 2.6333 0.4815 C.ar 1 ****1 -0.0511 18 F1 -1.3760 -2.7465 0.0819 F 1 ****1 -0.2046 19 H -3.3820 -1.1596 0.0392 H 1 ****1 0.0646 20 H -3.2940 1.2669 -0.0336 H 1 ****1 0.0619 21 H -1.1485 2.3969 -0.0715 H 1 ****1 0.0639 22 H 3.2231 -1.1648 -0.0285 H 1 ****1 0.1704 23 H 4.7053 -0.1664 -1.1005 H 1 ****1 0.0625 24 H 6.8255 1.0171 -1.1024 H 1 ****1 0.0618 25 H 6.9928 3.2165 -0.0951 H 1 ****1 0.0618 26 H 5.0361 4.2501 0.8982 H 1 ****1 0.0618 27 H 2.9126 3.0767 0.9005 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 6 18 1 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 9 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 16 26 1 29 17 27 1 @MOLECULE DC-LH-0000333 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4838 0.5555 0.0340 C.ar 1 ****1 -0.0425 2 C2 -2.3521 -0.8337 0.0041 C.ar 1 ****1 0.0430 3 C3 -1.0904 -1.4298 -0.0312 C.ar 1 ****1 -0.0171 4 C4 0.0595 -0.6379 -0.0368 C.ar 1 ****1 0.0799 5 C5 -0.0821 0.7523 -0.0056 C.ar 1 ****1 0.0648 6 C6 -1.3426 1.3573 0.0288 C.ar 1 ****1 -0.0460 7 N1 1.3143 -1.2678 -0.0736 N.ar 1 ****1 -0.2289 8 C7 2.3793 -0.5293 -0.0578 C.ar 1 ****1 0.1414 9 N2 2.3220 0.8465 -0.0278 N.ar 1 ****1 -0.3064 10 C8 1.1491 1.5572 -0.0170 C.ar 1 ****1 0.2595 11 O1 1.1289 2.7820 -0.0237 O.2 1 ****1 -0.2671 12 C9 3.7330 -1.1452 -0.0948 C.ar 1 ****1 0.0174 13 C10 4.8428 -0.5257 0.4950 C.ar 1 ****1 -0.0511 14 C11 6.0978 -1.1374 0.4354 C.ar 1 ****1 -0.0611 15 C12 6.2481 -2.3675 -0.2043 C.ar 1 ****1 -0.0617 16 C13 5.1441 -2.9952 -0.7790 C.ar 1 ****1 -0.0611 17 C14 3.8881 -2.3886 -0.7210 C.ar 1 ****1 -0.0511 18 Cl1 -3.7617 -1.8211 0.0103 Cl 1 ****1 -0.0835 19 H -3.4208 0.9872 0.0599 H 1 ****1 0.0632 20 H -1.0073 -2.4582 -0.0533 H 1 ****1 0.0653 21 H -1.4273 2.3856 0.0500 H 1 ****1 0.0626 22 H 3.1695 1.3473 -0.0132 H 1 ****1 0.1704 23 H 4.7334 0.3821 0.9733 H 1 ****1 0.0625 24 H 6.9155 -0.6777 0.8657 H 1 ****1 0.0618 25 H 7.1775 -2.8135 -0.2522 H 1 ****1 0.0618 26 H 5.2553 -3.9081 -1.2472 H 1 ****1 0.0618 27 H 3.0708 -2.8581 -1.1411 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 10 5 ar 14 10 11 2 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 1 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 16 26 1 29 17 27 1 @MOLECULE DC-LH-0000334 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5017 -0.2009 -0.1108 C.ar 1 ****1 0.1623 2 C2 -0.9708 1.0969 0.0187 C.ar 1 ****1 0.1635 3 C3 0.4163 1.2671 0.1415 C.ar 1 ****1 0.0099 4 C4 1.2847 0.1778 0.1511 C.ar 1 ****1 0.0822 5 C5 0.7484 -1.1020 0.0274 C.ar 1 ****1 0.0684 6 C6 -0.6294 -1.2997 -0.0999 C.ar 1 ****1 -0.0019 7 N1 2.6641 0.4273 0.2544 N.ar 1 ****1 -0.2288 8 C7 3.4745 -0.5806 0.2131 C.ar 1 ****1 0.1414 9 N2 3.0234 -1.8800 0.1128 N.ar 1 ****1 -0.3064 10 C8 1.6982 -2.2233 0.0232 C.ar 1 ****1 0.2596 11 O1 1.3366 -3.3950 -0.0567 O.2 1 ****1 -0.2671 12 C9 4.9493 -0.3820 0.2750 C.ar 1 ****1 0.0174 13 C10 5.4721 0.7412 0.9308 C.ar 1 ****1 -0.0511 14 C11 6.8548 0.9428 0.9847 C.ar 1 ****1 -0.0611 15 C12 7.7181 0.0323 0.3760 C.ar 1 ****1 -0.0617 16 C13 7.2030 -1.0768 -0.2920 C.ar 1 ****1 -0.0611 17 C14 5.8232 -1.2825 -0.3480 C.ar 1 ****1 -0.0511 18 O2 -1.8073 2.1784 -0.0657 O.3 1 ****1 -0.4914 19 O3 -2.8176 -0.5654 -0.2452 O.3 1 ****1 -0.4914 20 C15 -3.7987 0.4625 -0.2910 C.3 1 ****1 0.0790 21 C16 -1.4618 3.3058 0.7311 C.3 1 ****1 0.0790 22 H 0.8020 2.2205 0.2267 H 1 ****1 0.0677 23 H -1.0062 -2.2566 -0.1860 H 1 ****1 0.0663 24 H 3.6912 -2.6034 0.1052 H 1 ****1 0.1704 25 H 4.8350 1.4209 1.3749 H 1 ****1 0.0625 26 H 7.2369 1.7664 1.4754 H 1 ****1 0.0618 27 H 8.7385 0.1799 0.4203 H 1 ****1 0.0618 28 H 7.8425 -1.7474 -0.7462 H 1 ****1 0.0618 29 H 5.4455 -2.1011 -0.8503 H 1 ****1 0.0625 30 H -4.7692 0.0248 -0.3972 H 1 ****1 0.0660 31 H -3.6039 1.1046 -1.1245 H 1 ****1 0.0660 32 H -3.7613 1.0319 0.6142 H 1 ****1 0.0660 33 H -2.1831 4.0821 0.5826 H 1 ****1 0.0660 34 H -0.4930 3.6601 0.4469 H 1 ****1 0.0660 35 H -1.4495 3.0230 1.7630 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 2 18 1 5 3 4 ar 6 4 5 ar 7 4 7 ar 8 5 6 ar 9 6 1 ar 10 7 8 ar 11 8 9 ar 12 8 12 1 13 9 10 ar 14 10 5 ar 15 10 11 2 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 12 ar 22 18 21 1 23 19 20 1 24 3 22 1 25 6 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 20 30 1 33 20 31 1 34 20 32 1 35 21 33 1 36 21 34 1 37 21 35 1 @MOLECULE DC-LH-0000335 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4595 0.6135 -0.0057 C.ar 1 ****1 -0.0609 2 C2 -2.4081 -0.7680 0.1873 C.ar 1 ****1 -0.0597 3 C3 -1.1756 -1.4274 0.2307 C.ar 1 ****1 -0.0355 4 C4 0.0163 -0.7157 0.0818 C.ar 1 ****1 0.0782 5 C5 -0.0519 0.6681 -0.1116 C.ar 1 ****1 0.0647 6 C6 -1.2783 1.3386 -0.1562 C.ar 1 ****1 -0.0474 7 N1 1.2359 -1.4138 0.1302 N.ar 1 ****1 -0.2334 8 C7 2.3169 -0.7253 -0.0198 C.ar 1 ****1 0.1135 9 N2 2.3522 0.6271 -0.2082 N.ar 1 ****1 -0.3101 10 C8 1.2199 1.3964 -0.2685 C.ar 1 ****1 0.2592 11 O1 1.2635 2.6083 -0.4421 O.2 1 ****1 -0.2672 12 C9 3.6209 -1.4170 0.0271 C.3 1 ****1 0.0172 13 C10 4.5718 -1.3378 -1.1454 C.3 1 ****1 -0.0427 14 C11 3.8702 -2.6275 -0.8417 C.3 1 ****1 -0.0427 15 H -3.3704 1.0974 -0.0369 H 1 ****1 0.0618 16 H -3.2826 -1.3047 0.2983 H 1 ****1 0.0618 17 H -1.1468 -2.4490 0.3741 H 1 ****1 0.0639 18 H -1.3087 2.3602 -0.2992 H 1 ****1 0.0626 19 H 3.2275 1.0674 -0.3046 H 1 ****1 0.1701 20 H 3.6881 -1.2046 1.0736 H 1 ****1 0.0379 21 H 5.6243 -1.2490 -0.9748 H 1 ****1 0.0272 22 H 4.6576 -0.7094 -2.0072 H 1 ****1 0.0272 23 H 4.4229 -3.4580 -0.4548 H 1 ****1 0.0272 24 H 3.2493 -3.2983 -1.3979 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 12 13 1 15 13 14 1 16 14 12 1 17 1 15 1 18 2 16 1 19 3 17 1 20 6 18 1 21 9 19 1 22 12 20 1 23 13 21 1 24 13 22 1 25 14 23 1 26 14 24 1 @MOLECULE DC-LH-0000336 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5306 0.5915 -0.0055 C.ar 1 ****1 -0.0609 2 C2 -2.4313 -0.8007 -0.0162 C.ar 1 ****1 -0.0597 3 C3 -1.1756 -1.4165 -0.0217 C.ar 1 ****1 -0.0355 4 C4 -0.0082 -0.6506 -0.0186 C.ar 1 ****1 0.0781 5 C5 -0.1248 0.7423 -0.0073 C.ar 1 ****1 0.0647 6 C6 -1.3744 1.3704 0.0004 C.ar 1 ****1 -0.0474 7 N1 1.2352 -1.3061 -0.0324 N.ar 1 ****1 -0.2337 8 C7 2.3030 -0.5768 -0.0405 C.ar 1 ****1 0.1103 9 N2 2.2809 0.7920 -0.0444 N.ar 1 ****1 -0.3103 10 C8 1.1221 1.5248 -0.0099 C.ar 1 ****1 0.2592 11 O1 1.1279 2.7502 0.0189 O.2 1 ****1 -0.2672 12 C9 3.6697 -1.2166 -0.0850 C.3 1 ****1 0.0055 13 C10 4.1355 -1.3761 -1.5315 C.3 1 ****1 -0.0465 14 C11 5.5180 -2.0238 -1.6015 C.3 1 ****1 -0.0555 15 C12 5.9897 -2.1879 -3.0378 C.3 1 ****1 -0.0653 16 H -3.4584 1.0435 -0.0020 H 1 ****1 0.0618 17 H -3.2870 -1.3774 -0.0201 H 1 ****1 0.0618 18 H -1.1113 -2.4465 -0.0280 H 1 ****1 0.0639 19 H -1.4399 2.4003 0.0104 H 1 ****1 0.0626 20 H 3.1389 1.2739 -0.0733 H 1 ****1 0.1700 21 H 3.6235 -2.1797 0.3789 H 1 ****1 0.0343 22 H 4.3634 -0.5906 0.4363 H 1 ****1 0.0343 23 H 4.1789 -0.4113 -1.9921 H 1 ****1 0.0269 24 H 3.4400 -2.0086 -2.0424 H 1 ****1 0.0269 25 H 5.4733 -2.9875 -1.1388 H 1 ****1 0.0263 26 H 6.2112 -1.3864 -1.0934 H 1 ****1 0.0263 27 H 5.3098 -2.8231 -3.5661 H 1 ****1 0.0230 28 H 6.9658 -2.6262 -3.0447 H 1 ****1 0.0230 29 H 6.0255 -1.2300 -3.5131 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 12 13 1 15 13 14 1 16 14 15 1 17 1 16 1 18 2 17 1 19 3 18 1 20 6 19 1 21 9 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @MOLECULE DC-LH-0000337 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4944 0.5329 0.0320 C.ar 1 ****1 -0.0609 2 C2 -2.3546 -0.8548 -0.0217 C.ar 1 ****1 -0.0597 3 C3 -1.0815 -1.4323 -0.0641 C.ar 1 ****1 -0.0355 4 C4 0.0631 -0.6325 -0.0527 C.ar 1 ****1 0.0785 5 C5 -0.0943 0.7541 0.0027 C.ar 1 ****1 0.0647 6 C6 -1.3613 1.3448 0.0439 C.ar 1 ****1 -0.0474 7 N1 1.3238 -1.2510 -0.0969 N.ar 1 ****1 -0.2290 8 C7 2.3801 -0.5010 -0.0631 C.ar 1 ****1 0.1414 9 N2 2.3086 0.8734 -0.0080 N.ar 1 ****1 -0.3064 10 C8 1.1280 1.5717 0.0101 C.ar 1 ****1 0.2595 11 O1 1.0984 2.7967 0.0243 O.2 1 ****1 -0.2671 12 C9 3.7405 -1.1010 -0.1061 C.ar 1 ****1 0.0174 13 C10 4.8386 -0.4852 0.5059 C.ar 1 ****1 -0.0509 14 C11 3.9151 -2.3227 -0.7660 C.ar 1 ****1 -0.0509 15 C12 5.1791 -2.9140 -0.8319 C.ar 1 ****1 -0.0582 16 C13 6.2800 -2.3024 -0.2215 C.ar 1 ****1 -0.0504 17 C14 6.1021 -1.0808 0.4394 C.ar 1 ****1 -0.0582 18 C15 7.6438 -2.9206 -0.3183 C.3 1 ****1 -0.0397 19 H -3.4348 0.9570 0.0628 H 1 ****1 0.0618 20 H -3.1930 -1.4564 -0.0302 H 1 ****1 0.0618 21 H -0.9871 -2.4592 -0.1041 H 1 ****1 0.0639 22 H -1.4565 2.3717 0.0828 H 1 ****1 0.0626 23 H 3.1509 1.3824 0.0199 H 1 ****1 0.1704 24 H 4.7157 0.4088 1.0065 H 1 ****1 0.0625 25 H 3.1064 -2.7890 -1.2059 H 1 ****1 0.0625 26 H 5.3018 -3.8073 -1.3338 H 1 ****1 0.0620 27 H 6.9106 -0.6159 0.8814 H 1 ****1 0.0620 28 H 7.5796 -3.8440 -0.8551 H 1 ****1 0.0278 29 H 8.0223 -3.1053 0.6653 H 1 ****1 0.0278 30 H 8.3021 -2.2532 -0.8343 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 12 13 ar 15 12 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 18 1 20 17 13 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 17 27 1 30 18 28 1 31 18 29 1 32 18 30 1 @MOLECULE DC-LH-0000338 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6056 2.3840 0.8483 C.ar 1 ****1 -0.0609 2 C2 -0.4642 2.9973 1.3667 C.ar 1 ****1 -0.0597 3 C3 0.7836 2.3724 1.2581 C.ar 1 ****1 -0.0355 4 C4 0.9057 1.1297 0.6326 C.ar 1 ****1 0.0785 5 C5 -0.2489 0.5286 0.1248 C.ar 1 ****1 0.0647 6 C6 -1.5016 1.1428 0.2240 C.ar 1 ****1 -0.0474 7 N1 2.1769 0.5320 0.5383 N.ar 1 ****1 -0.2290 8 C7 2.2687 -0.6311 -0.0242 C.ar 1 ****1 0.1415 9 N2 1.1768 -1.2872 -0.5484 N.ar 1 ****1 -0.3064 10 C8 -0.0968 -0.7798 -0.5255 C.ar 1 ****1 0.2595 11 O1 -1.0415 -1.3826 -1.0224 O.2 1 ****1 -0.2671 12 C9 3.5856 -1.3181 -0.1477 C.ar 1 ****1 0.0184 13 C10 3.6806 -2.7167 -0.1617 C.ar 1 ****1 -0.0394 14 C11 4.7519 -0.5445 -0.2291 C.ar 1 ****1 -0.0394 15 C12 6.0110 -1.1549 -0.3502 C.ar 1 ****1 0.0560 16 C13 6.0855 -2.5583 -0.3775 C.ar 1 ****1 -0.0384 17 C14 4.9291 -3.3495 -0.2804 C.ar 1 ****1 0.0560 18 C15 5.0412 -4.8572 -0.2972 C.3 1 ****1 0.4175 19 F1 3.8384 -5.4872 -0.1968 F 1 ****1 -0.1659 20 F2 5.6114 -5.3190 -1.4428 F 1 ****1 -0.1659 21 F3 5.8028 -5.3326 0.7242 F 1 ****1 -0.1659 22 C16 7.2773 -0.3353 -0.4505 C.3 1 ****1 0.4175 23 F4 7.0659 1.0082 -0.4292 F 1 ****1 -0.1659 24 F5 8.1432 -0.5980 0.5664 F 1 ****1 -0.1659 25 F6 7.9625 -0.5897 -1.5994 F 1 ****1 -0.1659 26 H -2.5239 2.8483 0.9273 H 1 ****1 0.0618 27 H -0.5404 3.9154 1.8319 H 1 ****1 0.0618 28 H 1.6217 2.8345 1.6441 H 1 ****1 0.0639 29 H -2.3404 0.6813 -0.1614 H 1 ****1 0.0626 30 H 1.3186 -2.1692 -0.9622 H 1 ****1 0.1704 31 H 2.8243 -3.2874 -0.0840 H 1 ****1 0.0630 32 H 4.6846 0.4849 -0.1998 H 1 ****1 0.0630 33 H 7.0061 -3.0154 -0.4705 H 1 ****1 0.0629 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 12 13 ar 15 12 14 ar 16 14 15 ar 17 15 16 ar 18 15 22 1 19 16 17 ar 20 17 13 ar 21 17 18 1 22 18 19 1 23 18 20 1 24 18 21 1 25 22 23 1 26 22 24 1 27 22 25 1 28 1 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 @MOLECULE DC-LH-0000339 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4781 0.5441 0.0327 C.ar 1 ****1 -0.0609 2 C2 -2.3469 -0.8449 -0.0058 C.ar 1 ****1 -0.0597 3 C3 -1.0775 -1.4308 -0.0435 C.ar 1 ****1 -0.0355 4 C4 0.0719 -0.6380 -0.0428 C.ar 1 ****1 0.0785 5 C5 -0.0769 0.7501 -0.0028 C.ar 1 ****1 0.0647 6 C6 -1.3400 1.3491 0.0338 C.ar 1 ****1 -0.0474 7 N1 1.3290 -1.2644 -0.0820 N.ar 1 ****1 -0.2290 8 C7 2.3895 -0.5206 -0.0599 C.ar 1 ****1 0.1414 9 N2 2.3273 0.8545 -0.0207 N.ar 1 ****1 -0.3064 10 C8 1.1505 1.5600 -0.0069 C.ar 1 ****1 0.2595 11 O1 1.1298 2.7851 -0.0053 O.2 1 ****1 -0.2671 12 C9 3.7450 -1.1335 -0.0984 C.ar 1 ****1 0.0174 13 C10 4.8543 -0.5141 0.4937 C.ar 1 ****1 -0.0497 14 C11 3.9016 -2.3771 -0.7267 C.ar 1 ****1 -0.0497 15 C12 5.1583 -2.9858 -0.7839 C.ar 1 ****1 -0.0427 16 C13 6.2579 -2.3562 -0.2049 C.ar 1 ****1 0.0410 17 C14 6.1108 -1.1264 0.4360 C.ar 1 ****1 -0.0427 18 Cl1 7.8053 -3.1040 -0.2724 Cl 1 ****1 -0.0835 19 H -3.4157 0.9743 0.0602 H 1 ****1 0.0618 20 H -3.1891 -1.4414 -0.0063 H 1 ****1 0.0618 21 H -0.9895 -2.4587 -0.0722 H 1 ****1 0.0639 22 H -1.4288 2.3769 0.0614 H 1 ****1 0.0626 23 H 3.1727 1.3585 -0.0015 H 1 ****1 0.1704 24 H 4.7441 0.3935 0.9724 H 1 ****1 0.0625 25 H 3.0847 -2.8454 -1.1489 H 1 ****1 0.0625 26 H 5.2712 -3.8979 -1.2532 H 1 ****1 0.0632 27 H 6.9286 -0.6682 0.8675 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 12 13 ar 15 12 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 18 1 20 17 13 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 17 27 1 @MOLECULE DC-LH-0000340 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4768 0.5536 0.0226 C.ar 1 ****1 -0.0609 2 C2 -2.3506 -0.8358 -0.0170 C.ar 1 ****1 -0.0597 3 C3 -1.0833 -1.4264 -0.0531 C.ar 1 ****1 -0.0355 4 C4 0.0689 -0.6379 -0.0496 C.ar 1 ****1 0.0785 5 C5 -0.0749 0.7507 -0.0083 C.ar 1 ****1 0.0647 6 C6 -1.3358 1.3545 0.0266 C.ar 1 ****1 -0.0474 7 N1 1.3240 -1.2687 -0.0870 N.ar 1 ****1 -0.2290 8 C7 2.3873 -0.5290 -0.0613 C.ar 1 ****1 0.1415 9 N2 2.3299 0.8462 -0.0205 N.ar 1 ****1 -0.3064 10 C8 1.1555 1.5559 -0.0089 C.ar 1 ****1 0.2595 11 O1 1.1398 2.7810 -0.0061 O.2 1 ****1 -0.2671 12 C9 3.7380 -1.1479 -0.0966 C.ar 1 ****1 0.0202 13 C10 4.8477 -0.5326 0.4838 C.ar 1 ****1 -0.0330 14 C11 3.8843 -2.3936 -0.7082 C.ar 1 ****1 -0.0330 15 C12 5.1439 -2.9621 -0.7361 C.ar 1 ****1 0.0282 16 N3 6.2378 -2.3816 -0.1987 N.ar 1 ****1 -0.2632 17 C13 6.0651 -1.1869 0.4045 C.ar 1 ****1 0.0282 18 H -3.4129 0.9872 0.0488 H 1 ****1 0.0618 19 H -3.1950 -1.4292 -0.0196 H 1 ****1 0.0618 20 H -0.9991 -2.4545 -0.0827 H 1 ****1 0.0639 21 H -1.4208 2.3826 0.0551 H 1 ****1 0.0626 22 H 3.1770 1.3472 0.0015 H 1 ****1 0.1704 23 H 4.7637 0.3808 0.9568 H 1 ****1 0.0640 24 H 3.0748 -2.8769 -1.1279 H 1 ****1 0.0640 25 H 5.2541 -3.8809 -1.1929 H 1 ****1 0.0830 26 H 6.8886 -0.7347 0.8316 H 1 ****1 0.0830 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 12 13 ar 15 12 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 13 ar 20 1 18 1 21 2 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 13 23 1 26 14 24 1 27 15 25 1 28 17 26 1 @MOLECULE DC-LH-0000341 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4824 0.3389 -0.2824 C.ar 1 ****1 -0.0609 2 C2 -2.2147 -1.0188 -0.1012 C.ar 1 ****1 -0.0597 3 C3 -0.9012 -1.4560 0.0987 C.ar 1 ****1 -0.0354 4 C4 0.1568 -0.5446 0.1189 C.ar 1 ****1 0.0797 5 C5 -0.1287 0.8081 -0.0649 C.ar 1 ****1 0.0648 6 C6 -1.4368 1.2606 -0.2641 C.ar 1 ****1 -0.0474 7 N1 1.4611 -1.0218 0.3225 N.ar 1 ****1 -0.2157 8 C7 2.4527 -0.1830 0.3156 C.ar 1 ****1 0.1989 9 N2 2.2379 1.1605 0.1390 N.ar 1 ****1 -0.2945 10 C8 1.0062 1.7389 -0.0316 C.ar 1 ****1 0.2604 11 O1 0.8627 2.9512 -0.1413 O.2 1 ****1 -0.2671 12 N3 3.7606 -0.5889 0.5126 N.pl3 1 ****1 -0.2967 13 C9 3.9821 -2.0020 0.9059 C.3 1 ****1 0.0383 14 C10 4.8249 -0.1164 -0.3998 C.3 1 ****1 0.0383 15 C11 6.2093 -0.3744 0.2100 C.3 1 ****1 0.0635 16 O2 6.3939 -1.7611 0.5243 O.3 1 ****1 -0.3767 17 C12 5.3975 -2.1886 1.4650 C.3 1 ****1 0.0635 18 H -3.4522 0.6597 -0.4296 H 1 ****1 0.0618 19 H -2.9880 -1.7021 -0.1147 H 1 ****1 0.0618 20 H -0.7120 -2.4616 0.2324 H 1 ****1 0.0639 21 H -1.6261 2.2664 -0.3961 H 1 ****1 0.0626 22 H 3.0249 1.7521 0.1345 H 1 ****1 0.1716 23 H 3.8565 -2.6299 0.0487 H 1 ****1 0.0487 24 H 3.2735 -2.2654 1.6632 H 1 ****1 0.0487 25 H 4.7042 0.9334 -0.5678 H 1 ****1 0.0487 26 H 4.7494 -0.6491 -1.3248 H 1 ****1 0.0487 27 H 6.3074 0.2015 1.1064 H 1 ****1 0.0575 28 H 6.9508 -0.0908 -0.5074 H 1 ****1 0.0575 29 H 5.4961 -1.6133 2.3618 H 1 ****1 0.0575 30 H 5.5464 -3.2296 1.6628 H 1 ****1 0.0575 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 12 13 1 15 12 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 13 1 20 1 18 1 21 2 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 15 27 1 30 15 28 1 31 17 29 1 32 17 30 1 @MOLECULE DC-LH-0000342 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4297 0.6373 -0.0575 C.ar 1 ****1 -0.0609 2 C2 -2.3715 -0.7571 -0.0347 C.ar 1 ****1 -0.0597 3 C3 -1.1349 -1.4097 0.0164 C.ar 1 ****1 -0.0354 4 C4 0.0551 -0.6788 0.0316 C.ar 1 ****1 0.0797 5 C5 -0.0220 0.7155 0.0157 C.ar 1 ****1 0.0648 6 C6 -1.2514 1.3813 -0.0233 C.ar 1 ****1 -0.0474 7 N1 1.2813 -1.3678 0.0507 N.ar 1 ****1 -0.2160 8 C7 2.3737 -0.6739 0.0334 C.ar 1 ****1 0.1935 9 N2 2.3829 0.6879 -0.0055 N.ar 1 ****1 -0.2948 10 C8 1.2474 1.4597 0.0236 C.ar 1 ****1 0.2604 11 O1 1.2896 2.6816 0.0552 O.2 1 ****1 -0.2671 12 N3 3.5801 -1.2891 0.0488 N.pl3 1 ****1 -0.3289 13 H -3.3428 1.1162 -0.0996 H 1 ****1 0.0618 14 H -3.2435 -1.3086 -0.0555 H 1 ****1 0.0618 15 H -1.1018 -2.4408 0.0431 H 1 ****1 0.0639 16 H -1.2858 2.4127 -0.0267 H 1 ****1 0.0626 17 H 3.2534 1.1449 -0.0575 H 1 ****1 0.1716 18 H 3.6312 -2.2718 0.0768 H 1 ****1 0.1451 19 H 4.4060 -0.7535 0.0319 H 1 ****1 0.1451 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 1 13 1 15 2 14 1 16 3 15 1 17 6 16 1 18 9 17 1 19 12 18 1 20 12 19 1 @MOLECULE DC-LH-0000343 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4421 0.6446 -0.0552 C.ar 1 ****1 -0.0609 2 C2 -2.3986 -0.7520 -0.0296 C.ar 1 ****1 -0.0598 3 C3 -1.1720 -1.4197 0.0234 C.ar 1 ****1 -0.0375 4 C4 0.0111 -0.6826 0.0350 C.ar 1 ****1 0.0556 5 C5 -0.0336 0.7116 0.0234 C.ar 1 ****1 0.0628 6 C6 -1.2580 1.3822 -0.0183 C.ar 1 ****1 -0.0474 7 N1 1.2452 -1.3377 0.0307 N.ar 1 ****1 -0.3072 8 C7 2.4389 -0.6782 -0.0169 C.ar 1 ****1 0.3272 9 N2 2.3835 0.6858 -0.0025 N.ar 1 ****1 -0.2746 10 C8 1.2431 1.4524 0.0316 C.ar 1 ****1 0.2617 11 O1 1.2781 2.6753 0.0600 O.2 1 ****1 -0.2671 12 O2 3.5044 -1.2848 -0.0735 O.2 1 ****1 -0.2467 13 H -3.3510 1.1311 -0.1015 H 1 ****1 0.0618 14 H -3.2770 -1.2932 -0.0499 H 1 ****1 0.0618 15 H -1.1423 -2.4509 0.0537 H 1 ****1 0.0638 16 H -1.2869 2.4138 -0.0217 H 1 ****1 0.0626 17 H 1.2540 -2.3216 0.0636 H 1 ****1 0.1704 18 H 3.2426 1.1664 -0.0181 H 1 ****1 0.1734 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 2 11 9 10 ar 12 10 5 ar 13 10 11 2 14 1 13 1 15 2 14 1 16 3 15 1 17 6 16 1 18 7 17 1 19 9 18 1 @MOLECULE DC-LH-0000344 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4313 0.6413 -0.0524 C.ar 1 ****1 -0.0609 2 C2 -2.3784 -0.7534 -0.0277 C.ar 1 ****1 -0.0597 3 C3 -1.1452 -1.4105 0.0272 C.ar 1 ****1 -0.0355 4 C4 0.0460 -0.6828 0.0425 C.ar 1 ****1 0.0793 5 C5 -0.0247 0.7139 0.0286 C.ar 1 ****1 0.0648 6 C6 -1.2514 1.3828 -0.0140 C.ar 1 ****1 -0.0474 7 N1 1.2677 -1.3772 0.0386 N.ar 1 ****1 -0.2188 8 C7 2.3500 -0.6755 -0.0057 C.ar 1 ****1 0.2039 9 N2 2.3789 0.6863 -0.0196 N.ar 1 ****1 -0.2973 10 C8 1.2483 1.4565 0.0279 C.ar 1 ****1 0.2601 11 O1 1.2922 2.6781 0.0627 O.2 1 ****1 -0.2671 12 Cl1 3.8532 -1.4866 -0.0558 Cl 1 ****1 -0.0428 13 H -3.3428 1.1229 -0.0991 H 1 ****1 0.0618 14 H -3.2525 -1.3016 -0.0499 H 1 ****1 0.0618 15 H -1.1154 -2.4417 0.0565 H 1 ****1 0.0639 16 H -1.2832 2.4143 -0.0170 H 1 ****1 0.0626 17 H 3.2528 1.1372 -0.0660 H 1 ****1 0.1712 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 2 14 1 13 1 15 2 14 1 16 3 15 1 17 6 16 1 18 9 17 1 @MOLECULE DC-LH-0000345 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1461 -5.5785 2.3213 C.ar 1 ****1 -0.0609 2 C2 1.8106 -6.1882 1.1129 C.ar 1 ****1 -0.0597 3 C3 1.8403 -5.4498 -0.0717 C.ar 1 ****1 -0.0355 4 C4 2.2233 -4.1066 -0.0621 C.ar 1 ****1 0.0781 5 C5 2.5813 -3.5142 1.1422 C.ar 1 ****1 0.0649 6 C6 2.5303 -4.2369 2.3403 C.ar 1 ****1 -0.0474 7 N1 2.2291 -3.4031 -1.2647 N.ar 1 ****1 -0.2338 8 C7 2.6230 -2.1698 -1.2721 C.ar 1 ****1 0.1101 9 N2 3.0548 -1.4897 -0.1491 N.ar 1 ****1 -0.2920 10 C8 3.0302 -2.1109 1.1033 C.ar 1 ****1 0.2621 11 O1 3.3494 -1.5604 2.1555 O.2 1 ****1 -0.2669 12 C9 2.5851 -1.4815 -2.6152 C.3 1 ****1 -0.0062 13 C10 3.4973 -0.0891 -0.1671 C.3 1 ****1 0.0528 14 C11 4.9838 0.0848 -0.4275 C.ar 1 ****1 -0.0276 15 C12 5.9203 -0.0709 0.6072 C.ar 1 ****1 -0.0561 16 C13 7.2911 0.0865 0.3643 C.ar 1 ****1 -0.0475 17 C14 7.7494 0.3926 -0.9216 C.ar 1 ****1 0.0590 18 C15 6.8222 0.5741 -1.9534 C.ar 1 ****1 -0.0475 19 C16 5.4531 0.4306 -1.7035 C.ar 1 ****1 -0.0561 20 C17 9.2118 0.5410 -1.1439 C.2 1 ****1 0.3389 21 O2 10.0111 0.7807 -0.2581 O.2 1 ****1 -0.2450 22 O3 9.5062 0.3277 -2.4533 O.3 1 ****1 -0.4645 23 C18 10.8995 0.4153 -2.7563 C.3 1 ****1 0.0820 24 H 2.1103 -6.1184 3.2001 H 1 ****1 0.0618 25 H 1.5408 -7.1841 1.0942 H 1 ****1 0.0618 26 H 1.5769 -5.9003 -0.9620 H 1 ****1 0.0639 27 H 2.7755 -3.7800 3.2326 H 1 ****1 0.0626 28 H 2.2255 -2.1647 -3.3560 H 1 ****1 0.0307 29 H 3.5703 -1.1570 -2.8775 H 1 ****1 0.0307 30 H 1.9325 -0.6351 -2.5639 H 1 ****1 0.0307 31 H 3.2683 0.3485 0.7821 H 1 ****1 0.0543 32 H 2.9831 0.3881 -0.9750 H 1 ****1 0.0543 33 H 5.5948 -0.3042 1.5584 H 1 ****1 0.0621 34 H 7.9658 -0.0238 1.1373 H 1 ****1 0.0626 35 H 7.1493 0.8147 -2.9021 H 1 ****1 0.0626 36 H 4.7783 0.5813 -2.4695 H 1 ****1 0.0621 37 H 11.0494 0.2363 -3.8005 H 1 ****1 0.0661 38 H 11.4348 -0.3169 -2.1886 H 1 ****1 0.0661 39 H 11.2581 1.3920 -2.5068 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 1 25 22 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE DC-LH-0000346 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8981 1.0348 0.3371 C.ar 1 ****1 -0.0609 2 C2 -3.2764 -0.2984 0.1867 C.ar 1 ****1 -0.0597 3 C3 -2.3057 -1.2788 -0.0459 C.ar 1 ****1 -0.0355 4 C4 -0.9519 -0.9368 -0.1376 C.ar 1 ****1 0.0781 5 C5 -0.5888 0.3966 0.0069 C.ar 1 ****1 0.0649 6 C6 -1.5512 1.3857 0.2491 C.ar 1 ****1 -0.0474 7 N1 -0.0088 -1.9352 -0.3954 N.ar 1 ****1 -0.2338 8 C7 1.2425 -1.6106 -0.4958 C.ar 1 ****1 0.1101 9 N2 1.7232 -0.3208 -0.3547 N.ar 1 ****1 -0.2920 10 C8 0.8377 0.7364 -0.1368 C.ar 1 ****1 0.2621 11 O1 1.1743 1.9179 -0.0829 O.2 1 ****1 -0.2669 12 C9 2.2094 -2.7276 -0.8098 C.3 1 ****1 -0.0062 13 C10 3.1400 0.0369 -0.5416 C.3 1 ****1 0.0528 14 C11 3.9850 -0.0673 0.7185 C.ar 1 ****1 -0.0276 15 C12 3.7193 0.7464 1.8306 C.ar 1 ****1 -0.0563 16 C13 4.4548 0.6135 3.0148 C.ar 1 ****1 -0.0526 17 C14 5.5112 -0.3011 3.0866 C.ar 1 ****1 -0.0027 18 C15 5.8196 -1.0810 1.9670 C.ar 1 ****1 -0.0526 19 C16 5.0655 -0.9622 0.7923 C.ar 1 ****1 -0.0563 20 C17 6.2815 -0.5199 4.3376 C.2 1 ****1 0.0717 21 O2 6.7736 -1.6017 4.6302 O.co2 1 ****1 -0.5446 22 O3 6.4193 0.5790 5.1058 O.co2 1 ****1 -0.5446 23 H -3.6118 1.7592 0.5129 H 1 ****1 0.0618 24 H -4.2723 -0.5623 0.2469 H 1 ****1 0.0618 25 H -2.5912 -2.2650 -0.1511 H 1 ****1 0.0639 26 H -1.2643 2.3706 0.3619 H 1 ****1 0.0626 27 H 1.6749 -3.6515 -0.8845 H 1 ****1 0.0307 28 H 2.9377 -2.7989 -0.0292 H 1 ****1 0.0307 29 H 2.7006 -2.5236 -1.7383 H 1 ****1 0.0307 30 H 3.1868 1.0462 -0.8937 H 1 ****1 0.0543 31 H 3.5434 -0.6670 -1.2393 H 1 ****1 0.0543 32 H 2.9701 1.4538 1.7748 H 1 ****1 0.0621 33 H 4.2172 1.1913 3.8362 H 1 ****1 0.0624 34 H 6.6068 -1.7472 2.0065 H 1 ****1 0.0624 35 H 5.3065 -1.5391 -0.0288 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 ar 24 20 22 ar 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 12 27 1 30 12 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 @MOLECULE DC-LH-0000347 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7348 0.9115 0.3459 C.ar 1 ****1 -0.0609 2 C2 -2.9666 -0.4438 0.1177 C.ar 1 ****1 -0.0597 3 C3 -1.8990 -1.2986 -0.1806 C.ar 1 ****1 -0.0355 4 C4 -0.5903 -0.8091 -0.2446 C.ar 1 ****1 0.0781 5 C5 -0.3742 0.5382 -0.0001 C.ar 1 ****1 0.0649 6 C6 -1.4338 1.4082 0.2881 C.ar 1 ****1 -0.0474 7 N1 0.4544 -1.6841 -0.5587 N.ar 1 ****1 -0.2338 8 C7 1.6696 -1.2288 -0.5785 C.ar 1 ****1 0.1101 9 N2 2.0085 0.0836 -0.3065 N.ar 1 ****1 -0.2920 10 C8 1.0181 1.0224 -0.0371 C.ar 1 ****1 0.2621 11 O1 1.2290 2.2124 0.1748 O.2 1 ****1 -0.2669 12 C9 2.7598 -2.2108 -0.9405 C.3 1 ****1 -0.0062 13 C10 3.3955 0.5669 -0.2968 C.3 1 ****1 0.0528 14 C11 4.0700 0.4411 1.0587 C.ar 1 ****1 -0.0276 15 C12 5.1704 -0.4091 1.2517 C.ar 1 ****1 -0.0562 16 C13 5.7791 -0.5143 2.5092 C.ar 1 ****1 -0.0493 17 C14 5.2915 0.2206 3.5957 C.ar 1 ****1 0.0365 18 C15 4.2070 1.0813 3.4085 C.ar 1 ****1 -0.0493 19 C16 3.6155 1.1990 2.1484 C.ar 1 ****1 -0.0562 20 C17 5.9675 0.0963 4.9132 C.2 1 ****1 0.2415 21 O2 7.1347 -0.2692 5.0052 O.2 1 ****1 -0.2704 22 N3 5.2314 0.3823 6.0292 N.am 1 ****1 -0.3253 23 H -3.5225 1.5440 0.5568 H 1 ****1 0.0618 24 H -3.9272 -0.8177 0.1686 H 1 ****1 0.0618 25 H -2.0793 -2.2997 -0.3550 H 1 ****1 0.0639 26 H -1.2523 2.4101 0.4563 H 1 ****1 0.0626 27 H 2.3280 -3.1735 -1.1185 H 1 ****1 0.0307 28 H 3.4613 -2.2779 -0.1353 H 1 ****1 0.0307 29 H 3.2621 -1.8764 -1.8241 H 1 ****1 0.0307 30 H 3.3971 1.5982 -0.5818 H 1 ****1 0.0543 31 H 3.9469 -0.0433 -0.9813 H 1 ****1 0.0543 32 H 5.5344 -0.9617 0.4598 H 1 ****1 0.0621 33 H 6.5919 -1.1377 2.6350 H 1 ****1 0.0625 34 H 3.8423 1.6309 4.2022 H 1 ****1 0.0625 35 H 2.8301 1.8553 2.0167 H 1 ****1 0.0621 36 H 4.2955 0.6747 5.9400 H 1 ****1 0.1453 37 H 5.6371 0.2959 6.9220 H 1 ****1 0.1453 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 12 27 1 30 12 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 19 35 1 38 22 36 1 39 22 37 1 @MOLECULE DC-LH-0000348 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3836 -2.0636 2.5757 C.ar 1 ****1 -0.0609 2 C2 -1.7702 -2.8017 1.4576 C.ar 1 ****1 -0.0597 3 C3 -1.0521 -2.6904 0.2629 C.ar 1 ****1 -0.0355 4 C4 0.0491 -1.8349 0.1707 C.ar 1 ****1 0.0781 5 C5 0.4124 -1.0904 1.2861 C.ar 1 ****1 0.0649 6 C6 -0.2884 -1.2046 2.4933 C.ar 1 ****1 -0.0474 7 N1 0.7354 -1.7357 -1.0417 N.ar 1 ****1 -0.2338 8 C7 1.7745 -0.9644 -1.1140 C.ar 1 ****1 0.1101 9 N2 2.2553 -0.2148 -0.0569 N.ar 1 ****1 -0.2920 10 C8 1.5489 -0.1663 1.1452 C.ar 1 ****1 0.2621 11 O1 1.8071 0.6025 2.0693 O.2 1 ****1 -0.2669 12 C9 2.4576 -0.8734 -2.4573 C.3 1 ****1 -0.0062 13 C10 3.4594 0.6260 -0.1444 C.3 1 ****1 0.0528 14 C11 4.7371 -0.1235 0.1958 C.ar 1 ****1 -0.0276 15 C12 5.7852 -0.2333 -0.7325 C.ar 1 ****1 -0.0562 16 C13 6.9414 -0.9631 -0.4244 C.ar 1 ****1 -0.0493 17 C14 7.0702 -1.5861 0.8227 C.ar 1 ****1 0.0367 18 C15 6.0670 -1.4102 1.7799 C.ar 1 ****1 -0.0493 19 C16 4.9113 -0.6903 1.4668 C.ar 1 ****1 -0.0562 20 C17 8.2793 -2.4206 1.0947 C.2 1 ****1 0.2438 21 O2 9.3176 -2.2265 0.4822 O.2 1 ****1 -0.2702 22 N3 8.1084 -3.4227 2.0308 N.am 1 ****1 -0.3144 23 C18 9.1535 -4.3527 2.3773 C.3 1 ****1 0.0004 24 H -1.9062 -2.1528 3.4611 H 1 ****1 0.0618 25 H -2.5867 -3.4305 1.5118 H 1 ****1 0.0618 26 H -1.3382 -3.2454 -0.5588 H 1 ****1 0.0639 27 H 0.0041 -0.6561 3.3171 H 1 ****1 0.0626 28 H 1.9595 -1.5138 -3.1548 H 1 ****1 0.0307 29 H 3.4786 -1.1780 -2.3595 H 1 ****1 0.0307 30 H 2.4187 0.1363 -2.8094 H 1 ****1 0.0307 31 H 3.3533 1.4444 0.5366 H 1 ****1 0.0543 32 H 3.5443 0.9564 -1.1586 H 1 ****1 0.0543 33 H 5.7032 0.2285 -1.6518 H 1 ****1 0.0621 34 H 7.7004 -1.0416 -1.1192 H 1 ****1 0.0625 35 H 6.1806 -1.8141 2.7227 H 1 ****1 0.0625 36 H 4.1753 -0.5740 2.1809 H 1 ****1 0.0621 37 H 7.2361 -3.5048 2.4799 H 1 ****1 0.1487 38 H 10.0311 -4.1318 1.8066 H 1 ****1 0.0426 39 H 8.8296 -5.3496 2.1622 H 1 ****1 0.0426 40 H 9.3755 -4.2672 3.4205 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @MOLECULE DC-LH-0000349 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9961 -1.0003 2.3565 C.ar 1 ****1 -0.0609 2 C2 -2.4213 -1.7494 1.2598 C.ar 1 ****1 -0.0597 3 C3 -1.5895 -1.8945 0.1466 C.ar 1 ****1 -0.0355 4 C4 -0.3342 -1.2845 0.1132 C.ar 1 ****1 0.0781 5 C5 0.0720 -0.5271 1.2044 C.ar 1 ****1 0.0649 6 C6 -0.7442 -0.3875 2.3334 C.ar 1 ****1 -0.0474 7 N1 0.4630 -1.4429 -1.0209 N.ar 1 ****1 -0.2338 8 C7 1.6155 -0.8539 -1.0664 C.ar 1 ****1 0.1101 9 N2 2.1176 -0.0651 -0.0492 N.ar 1 ****1 -0.2920 10 C8 1.3748 0.1484 1.1143 C.ar 1 ****1 0.2621 11 O1 1.7344 0.8642 2.0470 O.2 1 ****1 -0.2669 12 C9 2.4205 -1.0530 -2.3284 C.3 1 ****1 -0.0062 13 C10 3.4078 0.6291 -0.1356 C.3 1 ****1 0.0528 14 C11 4.5762 -0.1964 0.3725 C.ar 1 ****1 -0.0276 15 C12 4.6071 -0.6350 1.7047 C.ar 1 ****1 -0.0562 16 C13 5.6929 -1.3540 2.2034 C.ar 1 ****1 -0.0493 17 C14 6.7538 -1.6961 1.3614 C.ar 1 ****1 0.0367 18 C15 6.7534 -1.2404 0.0379 C.ar 1 ****1 -0.0493 19 C16 5.6771 -0.4852 -0.4497 C.ar 1 ****1 -0.0562 20 C17 7.8759 -2.5458 1.8545 C.2 1 ****1 0.2441 21 O2 8.9941 -2.4226 1.3897 O.2 1 ****1 -0.2702 22 N3 7.5302 -3.4848 2.8149 N.am 1 ****1 -0.3116 23 C18 8.4861 -4.4212 3.3600 C.3 1 ****1 0.0091 24 C19 9.1911 -3.8751 4.5885 C.3 1 ****1 -0.0495 25 H -2.6063 -0.8999 3.1827 H 1 ****1 0.0618 26 H -3.3512 -2.1969 1.2705 H 1 ****1 0.0618 27 H -1.9059 -2.4578 -0.6581 H 1 ****1 0.0639 28 H -0.4213 0.1653 3.1428 H 1 ****1 0.0626 29 H 1.8804 -1.6875 -2.9997 H 1 ****1 0.0307 30 H 3.3584 -1.5071 -2.0853 H 1 ****1 0.0307 31 H 2.5932 -0.1054 -2.7945 H 1 ****1 0.0307 32 H 3.3491 1.5260 0.4450 H 1 ****1 0.0543 33 H 3.5895 0.8267 -1.1714 H 1 ****1 0.0543 34 H 3.8119 -0.4218 2.3269 H 1 ****1 0.0621 35 H 5.7128 -1.6340 3.1965 H 1 ****1 0.0625 36 H 7.5486 -1.4612 -0.5817 H 1 ****1 0.0625 37 H 5.6944 -0.1386 -1.4216 H 1 ****1 0.0621 38 H 6.6003 -3.5143 3.1367 H 1 ****1 0.1490 39 H 9.2188 -4.6400 2.6115 H 1 ****1 0.0459 40 H 7.9522 -5.3011 3.6528 H 1 ****1 0.0459 41 H 9.7348 -2.9921 4.3246 H 1 ****1 0.0245 42 H 9.8686 -4.6113 4.9677 H 1 ****1 0.0245 43 H 8.4666 -3.6368 5.3390 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 15 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @MOLECULE DC-LH-0000350 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0997 -1.6528 2.9483 C.ar 1 ****1 -0.0609 2 C2 -1.8707 -1.8575 1.8046 C.ar 1 ****1 -0.0597 3 C3 -1.3766 -1.4850 0.5501 C.ar 1 ****1 -0.0355 4 C4 -0.1188 -0.8881 0.4282 C.ar 1 ****1 0.0781 5 C5 0.6234 -0.6573 1.5801 C.ar 1 ****1 0.0649 6 C6 0.1526 -1.0510 2.8389 C.ar 1 ****1 -0.0474 7 N1 0.3450 -0.5232 -0.8386 N.ar 1 ****1 -0.2338 8 C7 1.5065 0.0424 -0.9427 C.ar 1 ****1 0.1101 9 N2 2.3269 0.3263 0.1338 N.ar 1 ****1 -0.2920 10 C8 1.8976 0.0633 1.4346 C.ar 1 ****1 0.2621 11 O1 2.4921 0.4272 2.4474 O.2 1 ****1 -0.2669 12 C9 1.9525 0.4330 -2.3322 C.3 1 ****1 -0.0062 13 C10 3.5916 1.0553 0.0007 C.3 1 ****1 0.0528 14 C11 4.8059 0.1793 -0.2514 C.ar 1 ****1 -0.0276 15 C12 5.5775 0.3465 -1.4129 C.ar 1 ****1 -0.0562 16 C13 6.7609 -0.3794 -1.6001 C.ar 1 ****1 -0.0493 17 C14 7.1965 -1.2843 -0.6228 C.ar 1 ****1 0.0367 18 C15 6.4180 -1.4780 0.5209 C.ar 1 ****1 -0.0493 19 C16 5.2391 -0.7467 0.7090 C.ar 1 ****1 -0.0562 20 C17 8.4836 -2.0122 -0.8413 C.2 1 ****1 0.2441 21 O2 8.9010 -2.2031 -1.9730 O.2 1 ****1 -0.2702 22 N3 9.1568 -2.4057 0.3022 N.am 1 ****1 -0.3114 23 C18 10.4496 -3.0599 0.2479 C.3 1 ****1 0.0116 24 C19 11.5944 -2.0496 0.2437 C.3 1 ****1 -0.0402 25 C20 12.9512 -2.7348 0.1935 C.3 1 ****1 -0.0639 26 H -1.4548 -1.9458 3.8719 H 1 ****1 0.0618 27 H -2.8070 -2.2843 1.8838 H 1 ****1 0.0618 28 H -1.9465 -1.6527 -0.2938 H 1 ****1 0.0639 29 H 0.7295 -0.8964 3.6805 H 1 ****1 0.0626 30 H 1.2058 0.1423 -3.0413 H 1 ****1 0.0307 31 H 2.8741 -0.0594 -2.5626 H 1 ****1 0.0307 32 H 2.0934 1.4928 -2.3769 H 1 ****1 0.0307 33 H 3.7576 1.6025 0.9051 H 1 ****1 0.0543 34 H 3.4889 1.6837 -0.8591 H 1 ****1 0.0543 35 H 5.2686 1.0129 -2.1379 H 1 ****1 0.0621 36 H 7.3141 -0.2472 -2.4613 H 1 ****1 0.0625 37 H 6.7139 -2.1649 1.2320 H 1 ****1 0.0625 38 H 4.6815 -0.8907 1.5654 H 1 ****1 0.0621 39 H 8.7449 -2.2361 1.1802 H 1 ****1 0.1490 40 H 10.5032 -3.6483 -0.6442 H 1 ****1 0.0462 41 H 10.5496 -3.6735 1.1188 H 1 ****1 0.0462 42 H 11.5377 -1.4580 1.1335 H 1 ****1 0.0278 43 H 11.4970 -1.4396 -0.6300 H 1 ****1 0.0278 44 H 13.0714 -3.3518 1.0594 H 1 ****1 0.0230 45 H 13.7239 -1.9949 0.1727 H 1 ****1 0.0230 46 H 13.0129 -3.3398 -0.6869 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 1 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 12 30 1 33 12 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 15 35 1 38 16 36 1 39 18 37 1 40 19 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE DC-LH-0000351 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7312 -4.1369 4.5008 C.ar 1 ****1 -0.0609 2 C2 1.1207 -5.2859 3.8136 C.ar 1 ****1 -0.0597 3 C3 1.8272 -5.1734 2.6145 C.ar 1 ****1 -0.0355 4 C4 2.1583 -3.9175 2.0992 C.ar 1 ****1 0.0781 5 C5 1.7979 -2.7791 2.8078 C.ar 1 ****1 0.0649 6 C6 1.0730 -2.8785 4.0020 C.ar 1 ****1 -0.0474 7 N1 2.8005 -3.8471 0.8652 N.ar 1 ****1 -0.2338 8 C7 3.0958 -2.6874 0.3697 C.ar 1 ****1 0.1101 9 N2 2.8473 -1.4869 1.0100 N.ar 1 ****1 -0.2920 10 C8 2.1957 -1.4749 2.2471 C.ar 1 ****1 0.2621 11 O1 1.9333 -0.4532 2.8799 O.2 1 ****1 -0.2669 12 C9 3.7041 -2.7059 -1.0122 C.3 1 ****1 -0.0062 13 C10 3.1681 -0.1705 0.4279 C.3 1 ****1 0.0528 14 C11 4.5972 0.2868 0.6716 C.ar 1 ****1 -0.0276 15 C12 5.0916 0.4558 1.9730 C.ar 1 ****1 -0.0562 16 C13 6.4430 0.7487 2.1981 C.ar 1 ****1 -0.0493 17 C14 7.3204 0.8983 1.1220 C.ar 1 ****1 0.0367 18 C15 6.8102 0.8479 -0.1823 C.ar 1 ****1 -0.0493 19 C16 5.4569 0.5579 -0.4036 C.ar 1 ****1 -0.0562 20 C17 8.8026 1.0362 1.2971 C.2 1 ****1 0.2443 21 O2 9.5566 0.6771 0.4083 O.2 1 ****1 -0.2702 22 N3 9.2253 1.5697 2.5021 N.am 1 ****1 -0.3085 23 C18 10.6134 1.6984 2.8384 C.3 1 ****1 0.0235 24 C19 11.3073 0.6020 3.5991 C.3 1 ****1 -0.0328 25 C20 11.0264 1.9134 4.2713 C.3 1 ****1 -0.0328 26 H 0.1911 -4.2165 5.3766 H 1 ****1 0.0618 27 H 0.8871 -6.2178 4.1905 H 1 ****1 0.0618 28 H 2.1075 -6.0256 2.1043 H 1 ****1 0.0639 29 H 0.7929 -2.0255 4.5109 H 1 ****1 0.0626 30 H 3.8191 -3.7187 -1.3377 H 1 ****1 0.0307 31 H 4.6614 -2.2285 -0.9870 H 1 ****1 0.0307 32 H 3.0629 -2.1837 -1.6912 H 1 ****1 0.0307 33 H 2.5064 0.5548 0.8533 H 1 ****1 0.0543 34 H 3.0522 -0.2663 -0.6315 H 1 ****1 0.0543 35 H 4.4506 0.3631 2.7765 H 1 ****1 0.0621 36 H 6.7917 0.8544 3.1637 H 1 ****1 0.0625 37 H 7.4346 1.0254 -0.9846 H 1 ****1 0.0625 38 H 5.0889 0.5435 -1.3676 H 1 ****1 0.0621 39 H 8.5494 1.8715 3.1511 H 1 ****1 0.1493 40 H 10.7890 2.2091 1.9147 H 1 ****1 0.0498 41 H 12.3129 0.3332 3.3511 H 1 ****1 0.0284 42 H 11.0869 -0.4218 3.8184 H 1 ****1 0.0284 43 H 11.8313 2.5796 4.5018 H 1 ****1 0.0284 44 H 10.5229 2.2117 5.1671 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 23 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 12 30 1 34 12 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 @MOLECULE DC-LH-0000352 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1911 -1.3723 1.4645 C.ar 1 ****1 -0.0609 2 C2 -2.5949 -1.6573 0.1607 C.ar 1 ****1 -0.0597 3 C3 -1.7392 -1.3848 -0.9098 C.ar 1 ****1 -0.0355 4 C4 -0.4747 -0.8315 -0.6889 C.ar 1 ****1 0.0781 5 C5 -0.0806 -0.5522 0.6145 C.ar 1 ****1 0.0649 6 C6 -0.9322 -0.8156 1.6954 C.ar 1 ****1 -0.0474 7 N1 0.3440 -0.5621 -1.7870 N.ar 1 ****1 -0.2338 8 C7 1.5183 -0.0540 -1.5874 C.ar 1 ****1 0.1101 9 N2 2.0331 0.2301 -0.3355 N.ar 1 ****1 -0.2920 10 C8 1.2553 0.0406 0.8102 C.ar 1 ****1 0.2621 11 O1 1.6055 0.3595 1.9443 O.2 1 ****1 -0.2669 12 C9 2.3412 0.2382 -2.8223 C.3 1 ****1 -0.0062 13 C10 3.3522 0.8434 -0.1292 C.3 1 ****1 0.0528 14 C11 4.5080 -0.1227 0.0932 C.ar 1 ****1 -0.0276 15 C12 4.5369 -1.4074 -0.4634 C.ar 1 ****1 -0.0562 16 C13 5.6644 -2.2246 -0.3319 C.ar 1 ****1 -0.0493 17 C14 6.7874 -1.7837 0.3786 C.ar 1 ****1 0.0367 18 C15 6.7787 -0.5018 0.9337 C.ar 1 ****1 -0.0493 19 C16 5.6485 0.3185 0.7934 C.ar 1 ****1 -0.0562 20 C17 7.9904 -2.6554 0.5264 C.2 1 ****1 0.2441 21 O2 9.1102 -2.1642 0.6512 O.2 1 ****1 -0.2702 22 N3 7.7429 -4.0105 0.5303 N.am 1 ****1 -0.3111 23 C18 8.7892 -4.9898 0.7088 C.3 1 ****1 0.0147 24 C19 8.1816 -6.3598 0.6811 C.3 1 ****1 -0.0254 25 C20 7.1602 -6.7694 1.7176 C.3 1 ****1 -0.0485 26 C21 8.5272 -7.3910 1.7277 C.3 1 ****1 -0.0485 27 H -2.8214 -1.5724 2.2567 H 1 ****1 0.0618 28 H -3.5249 -2.0692 -0.0135 H 1 ****1 0.0618 29 H -2.0439 -1.5942 -1.8733 H 1 ****1 0.0639 30 H -0.6300 -0.5989 2.6581 H 1 ****1 0.0626 31 H 1.7883 -0.0433 -3.6941 H 1 ****1 0.0307 32 H 3.2535 -0.3195 -2.7831 H 1 ****1 0.0307 33 H 2.5638 1.2839 -2.8634 H 1 ****1 0.0307 34 H 3.2872 1.4797 0.7286 H 1 ****1 0.0543 35 H 3.5771 1.3590 -1.0395 H 1 ****1 0.0543 36 H 3.7136 -1.7565 -0.9784 H 1 ****1 0.0621 37 H 5.6686 -3.1622 -0.7631 H 1 ****1 0.0625 38 H 7.6047 -0.1574 1.4477 H 1 ****1 0.0625 39 H 5.6529 1.2624 1.2107 H 1 ****1 0.0621 40 H 6.8176 -4.3232 0.4067 H 1 ****1 0.1490 41 H 9.2735 -4.8306 1.6495 H 1 ****1 0.0465 42 H 9.5103 -4.8971 -0.0762 H 1 ****1 0.0465 43 H 8.2132 -6.3290 -0.3880 H 1 ****1 0.0316 44 H 6.3100 -7.3518 1.4296 H 1 ****1 0.0269 45 H 6.5610 -6.2491 2.4354 H 1 ****1 0.0269 46 H 8.6499 -8.4163 1.4474 H 1 ****1 0.0269 47 H 9.3034 -7.4963 2.4566 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 24 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 12 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 19 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 @MOLECULE DC-LH-0000353 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.5650 6.6304 -2.4820 C.ar 1 ****1 -0.0609 2 C2 3.8743 7.3136 -1.3064 C.ar 1 ****1 -0.0597 3 C3 4.0596 6.6079 -0.1138 C.ar 1 ****1 -0.0355 4 C4 3.9304 5.2177 -0.0817 C.ar 1 ****1 0.0781 5 C5 3.5965 4.5515 -1.2541 C.ar 1 ****1 0.0649 6 C6 3.4230 5.2442 -2.4590 C.ar 1 ****1 -0.0474 7 N1 4.1530 4.5425 1.1206 N.ar 1 ****1 -0.2338 8 C7 4.0329 3.2527 1.1481 C.ar 1 ****1 0.1101 9 N2 3.6683 2.4906 0.0543 N.ar 1 ****1 -0.2920 10 C8 3.4164 3.0946 -1.1791 C.ar 1 ****1 0.2621 11 O1 3.0556 2.4909 -2.1876 O.2 1 ****1 -0.2669 12 C9 4.3236 2.5728 2.4660 C.3 1 ****1 -0.0062 13 C10 3.5007 1.0342 0.1131 C.3 1 ****1 0.0528 14 C11 4.7783 0.2722 -0.1857 C.ar 1 ****1 -0.0276 15 C12 5.4089 0.3972 -1.4334 C.ar 1 ****1 -0.0562 16 C13 6.5895 -0.2918 -1.7216 C.ar 1 ****1 -0.0493 17 C14 7.1514 -1.1471 -0.7662 C.ar 1 ****1 0.0367 18 C15 6.5249 -1.2854 0.4771 C.ar 1 ****1 -0.0493 19 C16 5.3438 -0.5915 0.7632 C.ar 1 ****1 -0.0562 20 C17 8.4220 -1.8884 -1.0170 C.2 1 ****1 0.2443 21 O2 9.1440 -2.1995 -0.0865 O.2 1 ****1 -0.2702 22 N3 8.6908 -2.1962 -2.3375 N.am 1 ****1 -0.3085 23 C18 9.8759 -2.9416 -2.7258 C.3 1 ****1 0.0234 24 C19 10.3110 -2.5848 -4.1548 C.3 1 ****1 -0.0345 25 C20 10.1655 -3.8663 -4.9656 C.3 1 ****1 -0.0513 26 C21 10.4041 -4.9631 -3.9436 C.3 1 ****1 -0.0513 27 C22 9.6412 -4.4595 -2.7262 C.3 1 ****1 -0.0345 28 H 3.4416 7.1493 -3.3656 H 1 ****1 0.0618 29 H 3.9666 8.3414 -1.3167 H 1 ****1 0.0618 30 H 4.2942 7.1193 0.7513 H 1 ****1 0.0639 31 H 3.1915 4.7314 -3.3242 H 1 ****1 0.0626 32 H 4.5881 3.3087 3.1963 H 1 ****1 0.0307 33 H 5.1346 1.8860 2.3417 H 1 ****1 0.0307 34 H 3.4539 2.0422 2.7931 H 1 ****1 0.0307 35 H 2.7590 0.7482 -0.6030 H 1 ****1 0.0543 36 H 3.2105 0.7880 1.1131 H 1 ****1 0.0543 37 H 4.9923 1.0098 -2.1518 H 1 ****1 0.0621 38 H 7.0473 -0.1704 -2.6385 H 1 ****1 0.0625 39 H 6.9381 -1.9058 1.1908 H 1 ****1 0.0625 40 H 4.8856 -0.7164 1.6794 H 1 ****1 0.0621 41 H 8.0612 -1.9019 -3.0349 H 1 ****1 0.1493 42 H 10.6208 -2.6776 -2.0044 H 1 ****1 0.0498 43 H 11.3280 -2.2525 -4.1626 H 1 ****1 0.0283 44 H 9.7173 -1.7926 -4.5609 H 1 ****1 0.0283 45 H 10.8939 -3.9081 -5.7483 H 1 ****1 0.0266 46 H 9.2142 -3.9474 -5.4486 H 1 ****1 0.0266 47 H 11.4469 -5.0695 -3.7284 H 1 ****1 0.0266 48 H 10.0840 -5.9288 -4.2752 H 1 ****1 0.0266 49 H 10.0244 -4.9016 -1.8303 H 1 ****1 0.0283 50 H 8.6018 -4.7104 -2.7650 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 12 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 19 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 @MOLECULE DC-LH-0000354 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9554 -0.9189 3.7198 C.ar 1 ****1 -0.0609 2 C2 -1.8564 -1.2554 2.7097 C.ar 1 ****1 -0.0597 3 C3 -1.4622 -1.2023 1.3692 C.ar 1 ****1 -0.0355 4 C4 -0.1734 -0.7946 1.0240 C.ar 1 ****1 0.0781 5 C5 0.7045 -0.4356 2.0397 C.ar 1 ****1 0.0649 6 C6 0.3331 -0.5097 3.3871 C.ar 1 ****1 -0.0474 7 N1 0.1903 -0.7555 -0.3250 N.ar 1 ****1 -0.2338 8 C7 1.3482 -0.2708 -0.6435 C.ar 1 ****1 0.1101 9 N2 2.2512 0.2220 0.2786 N.ar 1 ****1 -0.2920 10 C8 2.0124 0.1000 1.6466 C.ar 1 ****1 0.2621 11 O1 2.8036 0.4347 2.5259 O.2 1 ****1 -0.2669 12 C9 1.7032 -0.2580 -2.1127 C.3 1 ****1 -0.0062 13 C10 3.4594 0.9482 -0.1031 C.3 1 ****1 0.0528 14 C11 4.6638 0.0607 -0.3157 C.ar 1 ****1 -0.0276 15 C12 5.3007 0.0302 -1.5630 C.ar 1 ****1 -0.0562 16 C13 6.4381 -0.7519 -1.7550 C.ar 1 ****1 -0.0493 17 C14 6.9590 -1.5088 -0.7012 C.ar 1 ****1 0.0367 18 C15 6.3373 -1.4788 0.5488 C.ar 1 ****1 -0.0493 19 C16 5.1972 -0.6991 0.7366 C.ar 1 ****1 -0.0562 20 C17 8.2037 -2.3062 -0.8487 C.2 1 ****1 0.2445 21 O2 8.9028 -2.5521 0.1196 O.2 1 ****1 -0.2702 22 N3 8.4897 -2.7257 -2.1309 N.am 1 ****1 -0.3008 23 C18 9.6491 -3.5479 -2.4065 C.3 1 ****1 0.1093 24 C19 9.2600 -4.9339 -2.9053 C.2 1 ****1 0.3242 25 O3 10.4029 -5.6240 -3.2008 O.3 1 ****1 -0.4668 26 O4 8.1200 -5.3429 -3.0476 O.2 1 ****1 -0.2491 27 C20 10.1883 -6.9710 -3.6146 C.3 1 ****1 0.0817 28 H -1.2425 -0.9729 4.7095 H 1 ****1 0.0618 29 H -2.8169 -1.5444 2.9524 H 1 ****1 0.0618 30 H -2.1304 -1.4672 0.6287 H 1 ****1 0.0639 31 H 1.0084 -0.2632 4.1275 H 1 ****1 0.0626 32 H 0.8955 -0.6733 -2.6784 H 1 ****1 0.0307 33 H 2.5864 -0.8408 -2.2713 H 1 ****1 0.0307 34 H 1.8790 0.7492 -2.4284 H 1 ****1 0.0307 35 H 3.6900 1.6497 0.6713 H 1 ****1 0.0543 36 H 3.2541 1.4239 -1.0393 H 1 ****1 0.0543 37 H 4.9253 0.5902 -2.3443 H 1 ****1 0.0621 38 H 6.8977 -0.7724 -2.6788 H 1 ****1 0.0625 39 H 6.7207 -2.0320 1.3310 H 1 ****1 0.0625 40 H 4.7395 -0.6804 1.6613 H 1 ****1 0.0621 41 H 7.8960 -2.4620 -2.8706 H 1 ****1 0.1496 42 H 10.2205 -3.6519 -1.5078 H 1 ****1 0.0577 43 H 10.2196 -3.0683 -3.1743 H 1 ****1 0.0577 44 H 11.1298 -7.4339 -3.8244 H 1 ****1 0.0661 45 H 9.5816 -6.9810 -4.4959 H 1 ****1 0.0661 46 H 9.6923 -7.5091 -2.8340 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 1 28 24 26 2 29 25 27 1 30 1 28 1 31 2 29 1 32 3 30 1 33 6 31 1 34 12 32 1 35 12 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 15 37 1 40 16 38 1 41 18 39 1 42 19 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @MOLECULE DC-LH-0000355 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.4255 6.4568 -2.3743 C.ar 1 ****1 -0.0609 2 C2 3.6731 7.1115 -1.1685 C.ar 1 ****1 -0.0597 3 C3 3.8247 6.3733 0.0092 C.ar 1 ****1 -0.0355 4 C4 3.7216 4.9792 -0.0053 C.ar 1 ****1 0.0781 5 C5 3.4613 4.3391 -1.2103 C.ar 1 ****1 0.0649 6 C6 3.3197 5.0665 -2.3987 C.ar 1 ****1 -0.0474 7 N1 3.8700 4.2737 1.1900 N.ar 1 ****1 -0.2338 8 C7 3.7764 2.9810 1.1758 C.ar 1 ****1 0.1101 9 N2 3.5350 2.2359 0.0363 N.ar 1 ****1 -0.2920 10 C8 3.3150 2.8741 -1.1864 C.ar 1 ****1 0.2621 11 O1 2.9885 2.2952 -2.2207 O.2 1 ****1 -0.2669 12 C9 3.9406 2.2859 2.5071 C.3 1 ****1 -0.0062 13 C10 3.3819 0.7739 0.0431 C.3 1 ****1 0.0528 14 C11 4.6820 0.0130 -0.1389 C.ar 1 ****1 -0.0276 15 C12 5.3730 0.0614 -1.3571 C.ar 1 ****1 -0.0562 16 C13 6.5718 -0.6334 -1.5267 C.ar 1 ****1 -0.0493 17 C14 7.0926 -1.4138 -0.4892 C.ar 1 ****1 0.0367 18 C15 6.3792 -1.5211 0.7092 C.ar 1 ****1 -0.0493 19 C16 5.1871 -0.8062 0.8839 C.ar 1 ****1 -0.0562 20 C17 8.3716 -2.1668 -0.6503 C.2 1 ****1 0.2443 21 O2 8.5918 -3.1554 0.0292 O.2 1 ****1 -0.2702 22 N3 9.2438 -1.6571 -1.5939 N.am 1 ****1 -0.3085 23 C18 10.5377 -2.2489 -1.9120 C.3 1 ****1 0.0234 24 C19 11.2726 -1.3650 -2.9377 C.3 1 ****1 -0.0345 25 C20 10.6268 -1.4156 -4.3260 C.3 1 ****1 -0.0514 26 C21 10.4686 -2.8488 -4.8240 C.3 1 ****1 -0.0529 27 C22 9.7222 -3.7179 -3.8188 C.3 1 ****1 -0.0514 28 C23 10.3913 -3.6801 -2.4468 C.3 1 ****1 -0.0345 29 H 3.3208 6.9994 -3.2460 H 1 ****1 0.0618 30 H 3.7446 8.1407 -1.1452 H 1 ****1 0.0618 31 H 4.0145 6.8624 0.8979 H 1 ****1 0.0639 32 H 3.1380 4.5759 -3.2883 H 1 ****1 0.0626 33 H 4.1195 3.0143 3.2701 H 1 ****1 0.0307 34 H 4.7691 1.6107 2.4571 H 1 ****1 0.0307 35 H 3.0492 1.7403 2.7368 H 1 ****1 0.0307 36 H 2.7194 0.5019 -0.7519 H 1 ****1 0.0543 37 H 3.0019 0.5084 1.0075 H 1 ****1 0.0543 38 H 4.9910 0.6173 -2.1382 H 1 ****1 0.0621 39 H 7.0776 -0.5709 -2.4241 H 1 ****1 0.0625 40 H 6.7317 -2.1278 1.4660 H 1 ****1 0.0625 41 H 4.6734 -0.8826 1.7758 H 1 ****1 0.0621 42 H 8.9749 -0.8449 -2.0808 H 1 ****1 0.1493 43 H 11.1109 -2.3024 -1.0101 H 1 ****1 0.0498 44 H 12.2850 -1.7018 -3.0178 H 1 ****1 0.0283 45 H 11.2203 -0.3538 -2.5917 H 1 ****1 0.0283 46 H 11.2425 -0.8754 -5.0146 H 1 ****1 0.0266 47 H 9.6529 -0.9778 -4.2566 H 1 ****1 0.0266 48 H 11.4395 -3.2669 -4.9899 H 1 ****1 0.0265 49 H 9.9002 -2.8253 -5.7303 H 1 ****1 0.0265 50 H 9.7098 -4.7276 -4.1727 H 1 ****1 0.0266 51 H 8.7265 -3.3391 -3.7191 H 1 ****1 0.0266 52 H 11.3637 -4.1196 -2.5255 H 1 ****1 0.0283 53 H 9.7721 -4.2239 -1.7643 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 12 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 19 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 @MOLECULE DC-LH-0000356 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.1495 5.5305 3.5888 C.ar 1 ****1 -0.0609 2 C2 5.4097 6.4290 2.5543 C.ar 1 ****1 -0.0597 3 C3 5.1630 6.0588 1.2308 C.ar 1 ****1 -0.0355 4 C4 4.6692 4.7876 0.9295 C.ar 1 ****1 0.0781 5 C5 4.4210 3.8954 1.9658 C.ar 1 ****1 0.0649 6 C6 4.6485 4.2607 3.2980 C.ar 1 ****1 -0.0474 7 N1 4.4418 4.4560 -0.4052 N.ar 1 ****1 -0.2338 8 C7 4.0801 3.2482 -0.6982 C.ar 1 ****1 0.1101 9 N2 3.8861 2.2512 0.2386 N.ar 1 ****1 -0.2920 10 C8 3.9489 2.5466 1.6033 C.ar 1 ****1 0.2621 11 O1 3.6332 1.7628 2.4968 O.2 1 ****1 -0.2669 12 C9 3.8494 2.9667 -2.1624 C.3 1 ****1 -0.0062 13 C10 3.5812 0.8583 -0.1136 C.3 1 ****1 0.0528 14 C11 4.8330 0.0091 -0.2636 C.ar 1 ****1 -0.0276 15 C12 5.5083 -0.0844 -1.4911 C.ar 1 ****1 -0.0562 16 C13 6.7075 -0.7890 -1.6102 C.ar 1 ****1 -0.0493 17 C14 7.2300 -1.4575 -0.5064 C.ar 1 ****1 0.0367 18 C15 6.5499 -1.4040 0.7201 C.ar 1 ****1 -0.0493 19 C16 5.3621 -0.6761 0.8385 C.ar 1 ****1 -0.0562 20 C17 8.5073 -2.2113 -0.6537 C.2 1 ****1 0.2443 21 O2 9.3664 -1.8512 -1.4579 O.2 1 ****1 -0.2702 22 N3 8.6072 -3.3230 0.1406 N.am 1 ****1 -0.3072 23 C18 9.7629 -4.1881 0.1164 C.3 1 ****1 0.0371 24 C19 9.5963 -5.3237 1.0947 C.ar 1 ****1 -0.0303 25 C20 9.5900 -6.6513 0.6470 C.ar 1 ****1 -0.0571 26 C21 9.4147 -7.7034 1.5482 C.ar 1 ****1 -0.0615 27 C22 9.2362 -7.4404 2.9050 C.ar 1 ****1 -0.0617 28 C23 9.2423 -6.1252 3.3646 C.ar 1 ****1 -0.0615 29 C24 9.4282 -5.0721 2.4666 C.ar 1 ****1 -0.0571 30 H 5.3271 5.8042 4.5679 H 1 ****1 0.0618 31 H 5.7844 7.3668 2.7669 H 1 ****1 0.0618 32 H 5.3471 6.7301 0.4689 H 1 ****1 0.0639 33 H 4.4469 3.5951 4.0604 H 1 ****1 0.0626 34 H 4.0482 3.8509 -2.7312 H 1 ****1 0.0307 35 H 2.8332 2.6671 -2.3123 H 1 ****1 0.0307 36 H 4.5034 2.1824 -2.4822 H 1 ****1 0.0307 37 H 3.0463 0.8478 -1.0403 H 1 ****1 0.0543 38 H 2.9987 0.4417 0.6813 H 1 ****1 0.0543 39 H 5.1094 0.3777 -2.3233 H 1 ****1 0.0621 40 H 7.2053 -0.8143 -2.5139 H 1 ****1 0.0625 41 H 6.9286 -1.9048 1.5391 H 1 ****1 0.0625 42 H 4.8707 -0.6431 1.7454 H 1 ****1 0.0621 43 H 7.8646 -3.5397 0.7497 H 1 ****1 0.1493 44 H 10.6317 -3.6218 0.3795 H 1 ****1 0.0512 45 H 9.8696 -4.5937 -0.8680 H 1 ****1 0.0512 46 H 9.7161 -6.8534 -0.3571 H 1 ****1 0.0621 47 H 9.4173 -8.6780 1.2087 H 1 ****1 0.0618 48 H 9.0997 -8.2189 3.5686 H 1 ****1 0.0618 49 H 9.1093 -5.9291 4.3691 H 1 ****1 0.0618 50 H 9.4421 -4.1004 2.8138 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 24 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 12 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 @MOLECULE DC-LH-0000357 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0622 -1.7630 3.1733 C.ar 1 ****1 -0.0609 2 C2 -1.8148 -2.1395 2.0611 C.ar 1 ****1 -0.0597 3 C3 -1.3159 -1.9318 0.7715 C.ar 1 ****1 -0.0355 4 C4 -0.0703 -1.3329 0.5804 C.ar 1 ****1 0.0781 5 C5 0.6639 -0.9545 1.6973 C.ar 1 ****1 0.0649 6 C6 0.1862 -1.1734 2.9944 C.ar 1 ****1 -0.0474 7 N1 0.3905 -1.1208 -0.7211 N.ar 1 ****1 -0.2338 8 C7 1.4994 -0.4734 -0.8928 C.ar 1 ****1 0.1101 9 N2 2.2688 0.0187 0.1441 N.ar 1 ****1 -0.2920 10 C8 1.9352 -0.2593 1.4695 C.ar 1 ****1 0.2621 11 O1 2.6205 0.0503 2.4422 O.2 1 ****1 -0.2669 12 C9 1.9502 -0.2677 -2.3202 C.3 1 ****1 -0.0062 13 C10 3.4533 0.8526 -0.0626 C.3 1 ****1 0.0528 14 C11 4.7334 0.0586 -0.2106 C.ar 1 ****1 -0.0276 15 C12 5.4935 0.1672 -1.3807 C.ar 1 ****1 -0.0562 16 C13 6.6668 -0.5712 -1.5362 C.ar 1 ****1 -0.0493 17 C14 7.1156 -1.4182 -0.5075 C.ar 1 ****1 0.0367 18 C15 6.3691 -1.5238 0.6661 C.ar 1 ****1 -0.0493 19 C16 5.1979 -0.7830 0.8147 C.ar 1 ****1 -0.0562 20 C17 8.3787 -2.2218 -0.6445 C.2 1 ****1 0.2443 21 O2 8.5092 -3.2808 -0.0626 O.2 1 ****1 -0.2702 22 N3 9.3297 -1.6389 -1.4479 N.am 1 ****1 -0.3072 23 C18 10.6170 -2.2479 -1.6802 C.3 1 ****1 0.0374 24 C19 11.6654 -1.1988 -1.9738 C.ar 1 ****1 -0.0274 25 C20 12.4313 -0.5979 -0.9522 C.ar 1 ****1 -0.0458 26 C21 13.4251 0.3343 -1.2948 C.ar 1 ****1 -0.0585 27 C22 13.6283 0.7116 -2.6208 C.ar 1 ****1 -0.0615 28 C23 12.8385 0.1629 -3.6246 C.ar 1 ****1 -0.0614 29 C24 11.8640 -0.7843 -3.3048 C.ar 1 ****1 -0.0568 30 C25 12.2642 -0.9676 0.4966 C.3 1 ****1 -0.0394 31 H -1.4292 -1.9208 4.1249 H 1 ****1 0.0618 32 H -2.7425 -2.5727 2.1903 H 1 ****1 0.0618 33 H -1.8738 -2.2240 -0.0460 H 1 ****1 0.0639 34 H 0.7545 -0.9002 3.8113 H 1 ****1 0.0626 35 H 1.2393 -0.7105 -2.9861 H 1 ****1 0.0307 36 H 2.9061 -0.7272 -2.4620 H 1 ****1 0.0307 37 H 2.0246 0.7802 -2.5232 H 1 ****1 0.0307 38 H 3.5566 1.5080 0.7769 H 1 ****1 0.0543 39 H 3.3064 1.3857 -0.9786 H 1 ****1 0.0543 40 H 5.1832 0.7993 -2.1352 H 1 ****1 0.0621 41 H 7.2085 -0.4954 -2.4113 H 1 ****1 0.0625 42 H 6.6838 -2.1499 1.4237 H 1 ****1 0.0625 43 H 4.6618 -0.8538 1.6937 H 1 ****1 0.0621 44 H 9.1258 -0.7776 -1.8790 H 1 ****1 0.1493 45 H 10.5441 -2.9134 -2.5148 H 1 ****1 0.0512 46 H 10.9059 -2.7827 -0.7996 H 1 ****1 0.0512 47 H 14.0134 0.7458 -0.5534 H 1 ****1 0.0620 48 H 14.3631 1.3965 -2.8570 H 1 ****1 0.0618 49 H 12.9724 0.4554 -4.6052 H 1 ****1 0.0618 50 H 11.2805 -1.1866 -4.0550 H 1 ****1 0.0621 51 H 11.4737 -1.6822 0.5935 H 1 ****1 0.0278 52 H 12.0246 -0.0919 1.0629 H 1 ****1 0.0278 53 H 13.1753 -1.3917 0.8639 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 25 30 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 24 ar 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 30 53 1 @MOLECULE DC-LH-0000358 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.3019 6.1208 -3.2647 C.ar 1 ****1 -0.0609 2 C2 3.5661 6.9430 -2.1697 C.ar 1 ****1 -0.0597 3 C3 3.8804 6.3802 -0.9295 C.ar 1 ****1 -0.0355 4 C4 3.9146 4.9949 -0.7661 C.ar 1 ****1 0.0781 5 C5 3.6398 4.1870 -1.8620 C.ar 1 ****1 0.0649 6 C6 3.3461 4.7362 -3.1162 C.ar 1 ****1 -0.0474 7 N1 4.1968 4.4689 0.4962 N.ar 1 ****1 -0.2338 8 C7 4.1104 3.1889 0.6746 C.ar 1 ****1 0.1101 9 N2 3.7729 2.2972 -0.3252 N.ar 1 ****1 -0.2920 10 C8 3.5985 2.7361 -1.6395 C.ar 1 ****1 0.2621 11 O1 3.3984 1.9986 -2.6021 O.2 1 ****1 -0.2669 12 C9 4.4060 2.6784 2.0663 C.3 1 ****1 -0.0062 13 C10 3.5626 0.8680 -0.0815 C.3 1 ****1 0.0528 14 C11 4.8247 0.0415 -0.2041 C.ar 1 ****1 -0.0276 15 C12 5.5232 -0.0148 -1.4183 C.ar 1 ****1 -0.0562 16 C13 6.6884 -0.7637 -1.5445 C.ar 1 ****1 -0.0493 17 C14 7.1807 -1.4777 -0.4508 C.ar 1 ****1 0.0367 18 C15 6.4916 -1.4390 0.7672 C.ar 1 ****1 -0.0493 19 C16 5.3126 -0.6960 0.8849 C.ar 1 ****1 -0.0562 20 C17 8.4684 -2.2046 -0.5537 C.2 1 ****1 0.2443 21 O2 9.1711 -2.3505 0.4477 O.2 1 ****1 -0.2702 22 N3 8.8120 -2.6649 -1.8051 N.am 1 ****1 -0.3071 23 C18 10.0742 -3.3014 -2.0701 C.3 1 ****1 0.0399 24 C19 10.0092 -4.7863 -1.8716 C.ar 1 ****1 0.0048 25 C20 9.6638 -5.6328 -2.9266 C.ar 1 ****1 0.1281 26 C21 9.6028 -7.0131 -2.7559 C.ar 1 ****1 -0.0261 27 C22 9.8814 -7.5672 -1.5076 C.ar 1 ****1 -0.0590 28 C23 10.2127 -6.7363 -0.4374 C.ar 1 ****1 -0.0613 29 C24 10.2730 -5.3529 -0.6166 C.ar 1 ****1 -0.0543 30 F1 9.3856 -5.1176 -4.1333 F 1 ****1 -0.2051 31 H 3.0745 6.5364 -4.1815 H 1 ****1 0.0618 32 H 3.5294 7.9689 -2.2752 H 1 ****1 0.0618 33 H 4.0892 6.9950 -0.1273 H 1 ****1 0.0639 34 H 3.1640 4.1203 -3.9240 H 1 ****1 0.0626 35 H 4.6468 3.5025 2.7048 H 1 ****1 0.0307 36 H 5.2340 2.0017 2.0296 H 1 ****1 0.0307 37 H 3.5463 2.1695 2.4496 H 1 ****1 0.0307 38 H 2.8497 0.5048 -0.7920 H 1 ****1 0.0543 39 H 3.2183 0.7684 0.9267 H 1 ****1 0.0543 40 H 5.1665 0.5088 -2.2329 H 1 ****1 0.0621 41 H 7.1888 -0.7916 -2.4466 H 1 ****1 0.0625 42 H 6.8547 -1.9602 1.5805 H 1 ****1 0.0625 43 H 4.7979 -0.6902 1.7794 H 1 ****1 0.0621 44 H 8.1712 -2.5544 -2.5444 H 1 ****1 0.1493 45 H 10.8106 -2.8966 -1.4078 H 1 ****1 0.0513 46 H 10.3285 -3.1163 -3.0928 H 1 ****1 0.0513 47 H 9.3525 -7.6231 -3.5498 H 1 ****1 0.0646 48 H 9.8426 -8.5899 -1.3755 H 1 ****1 0.0618 49 H 10.4138 -7.1448 0.4888 H 1 ****1 0.0618 50 H 10.5134 -4.7430 0.1805 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 25 30 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 24 ar 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 @MOLECULE DC-LH-0000359 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7096 3.4931 5.0852 C.ar 1 ****1 -0.0609 2 C2 1.8355 2.5153 5.5593 C.ar 1 ****1 -0.0597 3 C3 1.3684 1.5174 4.6989 C.ar 1 ****1 -0.0355 4 C4 1.7654 1.4886 3.3598 C.ar 1 ****1 0.0781 5 C5 2.6320 2.4721 2.8977 C.ar 1 ****1 0.0649 6 C6 3.1115 3.4742 3.7503 C.ar 1 ****1 -0.0474 7 N1 1.2705 0.4831 2.5261 N.ar 1 ****1 -0.2338 8 C7 1.6835 0.4261 1.2995 C.ar 1 ****1 0.1101 9 N2 2.5928 1.3110 0.7513 N.ar 1 ****1 -0.2920 10 C8 3.0363 2.4110 1.4848 C.ar 1 ****1 0.2621 11 O1 3.7361 3.3133 1.0250 O.2 1 ****1 -0.2669 12 C9 1.1034 -0.6713 0.4386 C.3 1 ****1 -0.0062 13 C10 3.1240 1.1758 -0.6098 C.3 1 ****1 0.0528 14 C11 4.3472 0.2755 -0.6817 C.ar 1 ****1 -0.0276 15 C12 4.3450 -0.8680 -1.4942 C.ar 1 ****1 -0.0562 16 C13 5.4722 -1.6911 -1.5669 C.ar 1 ****1 -0.0493 17 C14 6.6253 -1.3940 -0.8302 C.ar 1 ****1 0.0367 18 C15 6.6528 -0.2340 -0.0459 C.ar 1 ****1 -0.0493 19 C16 5.5225 0.5916 0.0209 C.ar 1 ****1 -0.0562 20 C17 7.7870 -2.3122 -0.9373 C.2 1 ****1 0.2443 21 O2 7.9514 -2.9723 -1.9676 O.2 1 ****1 -0.2702 22 N3 8.6041 -2.4130 0.1685 N.am 1 ****1 -0.3072 23 C18 9.7248 -3.3373 0.2201 C.3 1 ****1 0.0385 24 C19 9.3820 -4.6526 0.8843 C.ar 1 ****1 -0.0120 25 C20 10.0035 -5.1105 2.0578 C.ar 1 ****1 0.0456 26 C21 9.7295 -6.3900 2.5614 C.ar 1 ****1 -0.0431 27 C22 8.8053 -7.2168 1.9255 C.ar 1 ****1 -0.0604 28 C23 8.1493 -6.7649 0.7863 C.ar 1 ****1 -0.0614 29 C24 8.4446 -5.5029 0.2649 C.ar 1 ****1 -0.0557 30 Cl1 11.1193 -4.1398 2.9527 Cl 1 ****1 -0.0832 31 H 3.0578 4.2281 5.7204 H 1 ****1 0.0618 32 H 1.5333 2.5285 6.5460 H 1 ****1 0.0618 33 H 0.7241 0.7949 5.0565 H 1 ****1 0.0639 34 H 3.7583 4.1945 3.3927 H 1 ****1 0.0626 35 H 0.4230 -1.2582 1.0195 H 1 ****1 0.0307 36 H 1.8933 -1.2954 0.0762 H 1 ****1 0.0307 37 H 0.5830 -0.2375 -0.3896 H 1 ****1 0.0307 38 H 3.3936 2.1470 -0.9690 H 1 ****1 0.0543 39 H 2.3598 0.7271 -1.2093 H 1 ****1 0.0543 40 H 3.5035 -1.1035 -2.0432 H 1 ****1 0.0621 41 H 5.4544 -2.5277 -2.1708 H 1 ****1 0.0625 42 H 7.5045 0.0125 0.4823 H 1 ****1 0.0625 43 H 5.5537 1.4475 0.5966 H 1 ****1 0.0621 44 H 8.4226 -1.8405 0.9486 H 1 ****1 0.1493 45 H 10.5204 -2.8769 0.7678 H 1 ****1 0.0512 46 H 10.0050 -3.5542 -0.7895 H 1 ****1 0.0512 47 H 10.2156 -6.7218 3.4091 H 1 ****1 0.0632 48 H 8.6090 -8.1590 2.2981 H 1 ****1 0.0618 49 H 7.4443 -7.3615 0.3258 H 1 ****1 0.0618 50 H 7.9657 -5.1865 -0.5928 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 25 30 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 24 ar 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 @MOLECULE DC-LH-0000360 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1424 4.1736 -5.1049 C.ar 1 ****1 -0.0609 2 C2 2.5815 5.3628 -4.5239 C.ar 1 ****1 -0.0597 3 C3 3.1880 5.3454 -3.2654 C.ar 1 ****1 -0.0355 4 C4 3.3565 4.1450 -2.5744 C.ar 1 ****1 0.0781 5 C5 2.9266 2.9657 -3.1676 C.ar 1 ****1 0.0649 6 C6 2.3202 2.9670 -4.4301 C.ar 1 ****1 -0.0474 7 N1 3.9061 4.1782 -1.2925 N.ar 1 ****1 -0.2338 8 C7 4.0070 3.0748 -0.6218 C.ar 1 ****1 0.1101 9 N2 3.6456 1.8393 -1.1220 N.ar 1 ****1 -0.2920 10 C8 3.0992 1.7226 -2.4038 C.ar 1 ****1 0.2621 11 O1 2.7475 0.6635 -2.9184 O.2 1 ****1 -0.2669 12 C9 4.5432 3.2013 0.7864 C.3 1 ****1 -0.0062 13 C10 3.7538 0.5984 -0.3526 C.3 1 ****1 0.0528 14 C11 5.0649 -0.1396 -0.5368 C.ar 1 ****1 -0.0276 15 C12 5.4610 -0.5987 -1.8002 C.ar 1 ****1 -0.0562 16 C13 6.6072 -1.3794 -1.9645 C.ar 1 ****1 -0.0493 17 C14 7.3818 -1.7372 -0.8561 C.ar 1 ****1 0.0367 18 C15 7.0038 -1.2614 0.4083 C.ar 1 ****1 -0.0493 19 C16 5.8628 -0.4679 0.5672 C.ar 1 ****1 -0.0562 20 C17 8.5990 -2.6056 -0.9554 C.2 1 ****1 0.2443 21 O2 9.2289 -2.9014 0.0638 O.2 1 ****1 -0.2702 22 N3 8.9535 -3.0519 -2.2021 N.am 1 ****1 -0.3072 23 C18 10.0999 -3.9025 -2.4125 C.3 1 ****1 0.0371 24 C19 10.6561 -3.7097 -3.7990 C.ar 1 ****1 -0.0301 25 C20 10.1536 -4.4531 -4.8785 C.ar 1 ****1 -0.0542 26 C21 10.6471 -4.2611 -6.1760 C.ar 1 ****1 -0.0501 27 C22 11.6626 -3.3218 -6.3879 C.ar 1 ****1 -0.0588 28 C23 12.1571 -2.5660 -5.3253 C.ar 1 ****1 -0.0612 29 C24 11.6498 -2.7511 -4.0389 C.ar 1 ****1 -0.0571 30 C25 10.1173 -5.0635 -7.3273 C.3 1 ****1 -0.0397 31 H 1.6876 4.1868 -6.0312 H 1 ****1 0.0618 32 H 2.4582 6.2570 -5.0242 H 1 ****1 0.0618 33 H 3.5144 6.2286 -2.8430 H 1 ****1 0.0639 34 H 2.0073 2.0813 -4.8575 H 1 ****1 0.0626 35 H 4.7662 4.2273 0.9923 H 1 ****1 0.0307 36 H 5.4339 2.6164 0.8828 H 1 ****1 0.0307 37 H 3.8087 2.8497 1.4806 H 1 ****1 0.0307 38 H 2.9587 -0.0518 -0.6525 H 1 ****1 0.0543 39 H 3.7004 0.8734 0.6800 H 1 ****1 0.0543 40 H 4.8936 -0.3545 -2.6268 H 1 ****1 0.0621 41 H 6.8838 -1.6937 -2.9078 H 1 ****1 0.0625 42 H 7.5759 -1.5002 1.2334 H 1 ****1 0.0625 43 H 5.6065 -0.1217 1.5050 H 1 ****1 0.0621 44 H 8.4094 -2.7839 -2.9776 H 1 ****1 0.1493 45 H 9.8068 -4.9243 -2.2901 H 1 ****1 0.0512 46 H 10.8552 -3.6461 -1.6992 H 1 ****1 0.0512 47 H 9.4107 -5.1504 -4.7144 H 1 ****1 0.0623 48 H 12.0478 -3.1877 -7.3359 H 1 ****1 0.0620 49 H 12.8996 -1.8686 -5.4909 H 1 ****1 0.0618 50 H 12.0086 -2.1785 -3.2590 H 1 ****1 0.0621 51 H 9.3517 -5.7248 -6.9787 H 1 ****1 0.0278 52 H 10.9121 -5.6344 -7.7598 H 1 ****1 0.0278 53 H 9.7100 -4.4035 -8.0645 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 30 1 31 27 28 ar 32 28 29 ar 33 29 24 ar 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 30 53 1 @MOLECULE DC-LH-0000361 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4458 -1.7953 -3.9311 C.ar 1 ****1 -0.0609 2 C2 -1.1171 -2.5005 -2.9314 C.ar 1 ****1 -0.0597 3 C3 -0.7813 -2.3023 -1.5898 C.ar 1 ****1 -0.0355 4 C4 0.2355 -1.4131 -1.2359 C.ar 1 ****1 0.0781 5 C5 0.9013 -0.7208 -2.2409 C.ar 1 ****1 0.0649 6 C6 0.5628 -0.8965 -3.5876 C.ar 1 ****1 -0.0474 7 N1 0.5551 -1.2509 0.1139 N.ar 1 ****1 -0.2338 8 C7 1.5818 -0.5269 0.4287 C.ar 1 ****1 0.1101 9 N2 2.3792 0.1211 -0.4950 N.ar 1 ****1 -0.2920 10 C8 2.0048 0.1656 -1.8379 C.ar 1 ****1 0.2621 11 O1 2.5293 0.8910 -2.6805 O.2 1 ****1 -0.2669 12 C9 1.8787 -0.3856 1.9019 C.3 1 ****1 -0.0062 13 C10 3.6049 0.8412 -0.1417 C.3 1 ****1 0.0528 14 C11 4.8535 -0.0170 -0.2702 C.ar 1 ****1 -0.0276 15 C12 5.5344 -0.1142 -1.4941 C.ar 1 ****1 -0.0562 16 C13 6.7182 -0.8582 -1.5963 C.ar 1 ****1 -0.0493 17 C14 7.2222 -1.5419 -0.4849 C.ar 1 ****1 0.0367 18 C15 6.5416 -1.4632 0.7335 C.ar 1 ****1 -0.0493 19 C16 5.3727 -0.7032 0.8380 C.ar 1 ****1 -0.0562 20 C17 8.5104 -2.2800 -0.6103 C.2 1 ****1 0.2443 21 O2 9.3366 -1.9447 -1.4513 O.2 1 ****1 -0.2702 22 N3 8.6901 -3.3388 0.2506 N.am 1 ****1 -0.3072 23 C18 9.8865 -4.1511 0.1956 C.3 1 ****1 0.0372 24 C19 10.0819 -4.8731 1.4968 C.ar 1 ****1 -0.0289 25 C20 9.5077 -6.1367 1.7115 C.ar 1 ****1 -0.0387 26 C21 9.6674 -6.7802 2.9387 C.ar 1 ****1 0.0413 27 C22 10.3911 -6.1777 3.9661 C.ar 1 ****1 -0.0434 28 C23 10.9567 -4.9188 3.7672 C.ar 1 ****1 -0.0601 29 C24 10.7988 -4.2691 2.5417 C.ar 1 ****1 -0.0570 30 Cl1 8.9581 -8.3278 3.1884 Cl 1 ****1 -0.0835 31 H -0.6954 -1.9388 -4.9222 H 1 ****1 0.0618 32 H -1.8621 -3.1687 -3.1833 H 1 ****1 0.0618 33 H -1.2891 -2.8177 -0.8540 H 1 ****1 0.0639 34 H 1.0565 -0.3643 -4.3212 H 1 ****1 0.0626 35 H 1.1656 -0.9506 2.4652 H 1 ****1 0.0307 36 H 1.8173 0.6456 2.1809 H 1 ****1 0.0307 37 H 2.8636 -0.7517 2.1040 H 1 ****1 0.0307 38 H 3.5239 1.1765 0.8711 H 1 ****1 0.0543 39 H 3.7053 1.6584 -0.8251 H 1 ****1 0.0543 40 H 5.1598 0.3667 -2.3268 H 1 ****1 0.0621 41 H 7.2206 -0.9018 -2.4966 H 1 ****1 0.0625 42 H 6.9029 -1.9676 1.5583 H 1 ****1 0.0625 43 H 4.8838 -0.6459 1.7450 H 1 ****1 0.0621 44 H 7.9935 -3.5469 0.9144 H 1 ****1 0.1493 45 H 10.7323 -3.5228 0.0094 H 1 ****1 0.0512 46 H 9.7854 -4.8695 -0.5910 H 1 ****1 0.0512 47 H 8.9661 -6.5903 0.9593 H 1 ****1 0.0635 48 H 10.5078 -6.6612 4.8703 H 1 ****1 0.0632 49 H 11.4919 -4.4676 4.5256 H 1 ****1 0.0618 50 H 11.2137 -3.3345 2.4023 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 30 1 31 27 28 ar 32 28 29 ar 33 29 24 ar 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 27 48 1 52 28 49 1 53 29 50 1 @MOLECULE DC-LH-0000362 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7830 5.5010 -4.1563 C.ar 1 ****1 -0.0609 2 C2 3.2915 6.4893 -3.3144 C.ar 1 ****1 -0.0597 3 C3 3.7836 6.1460 -2.0526 C.ar 1 ****1 -0.0355 4 C4 3.7644 4.8184 -1.6178 C.ar 1 ****1 0.0781 5 C5 3.2558 3.8418 -2.4635 C.ar 1 ****1 0.0649 6 C6 2.7675 4.1713 -3.7344 C.ar 1 ****1 -0.0474 7 N1 4.2243 4.5222 -0.3351 N.ar 1 ****1 -0.2338 8 C7 4.1381 3.3059 0.1037 C.ar 1 ****1 0.1101 9 N2 3.6487 2.2513 -0.6442 N.ar 1 ****1 -0.2920 10 C8 3.2076 2.4613 -1.9547 C.ar 1 ****1 0.2621 11 O1 2.7698 1.5772 -2.6888 O.2 1 ****1 -0.2669 12 C9 4.6185 3.0871 1.5207 C.3 1 ****1 -0.0062 13 C10 3.4926 0.8841 -0.1231 C.3 1 ****1 0.0528 14 C11 4.7334 0.0236 -0.2707 C.ar 1 ****1 -0.0276 15 C12 5.2367 -0.2965 -1.5379 C.ar 1 ****1 -0.0562 16 C13 6.4266 -1.0197 -1.6833 C.ar 1 ****1 -0.0493 17 C14 7.1238 -1.4831 -0.5636 C.ar 1 ****1 0.0367 18 C15 6.5873 -1.2233 0.7073 C.ar 1 ****1 -0.0493 19 C16 5.4027 -0.4826 0.8522 C.ar 1 ****1 -0.0562 20 C17 8.4326 -2.2135 -0.6633 C.2 1 ****1 0.2443 21 O2 9.0680 -2.4954 0.3517 O.2 1 ****1 -0.2702 22 N3 8.8794 -2.5394 -1.9338 N.am 1 ****1 -0.3072 23 C18 10.1341 -3.2326 -2.1379 C.3 1 ****1 0.0372 24 C19 10.3802 -3.4738 -3.6090 C.ar 1 ****1 -0.0276 25 C20 9.9070 -4.6401 -4.2277 C.ar 1 ****1 -0.0218 26 C21 10.0899 -4.8295 -5.5954 C.ar 1 ****1 0.1237 27 C22 10.7341 -3.8755 -6.3733 C.ar 1 ****1 -0.0264 28 C23 11.2168 -2.7157 -5.7708 C.ar 1 ****1 -0.0587 29 C24 11.0394 -2.5150 -4.3970 C.ar 1 ****1 -0.0569 30 F1 9.6305 -5.9476 -6.1729 F 1 ****1 -0.2055 31 H 2.4192 5.7523 -5.0888 H 1 ****1 0.0618 32 H 3.3043 7.4739 -3.6232 H 1 ****1 0.0618 33 H 4.1651 6.8802 -1.4358 H 1 ****1 0.0639 34 H 2.3984 3.4343 -4.3554 H 1 ****1 0.0626 35 H 4.9572 4.0159 1.9299 H 1 ****1 0.0307 36 H 5.4241 2.3829 1.5194 H 1 ****1 0.0307 37 H 3.8140 2.7076 2.1154 H 1 ****1 0.0307 38 H 2.6906 0.4120 -0.6511 H 1 ****1 0.0543 39 H 3.2991 0.9721 0.9256 H 1 ****1 0.0543 40 H 4.7214 0.0060 -2.3793 H 1 ****1 0.0621 41 H 6.7934 -1.2131 -2.6283 H 1 ****1 0.0625 42 H 7.0697 -1.5813 1.5464 H 1 ****1 0.0625 43 H 5.0210 -0.3093 1.7953 H 1 ****1 0.0621 44 H 8.3319 -2.2944 -2.7145 H 1 ****1 0.1493 45 H 10.1024 -4.1731 -1.6286 H 1 ****1 0.0512 46 H 10.9274 -2.6270 -1.7521 H 1 ****1 0.0512 47 H 9.4223 -5.3594 -3.6685 H 1 ****1 0.0649 48 H 10.8539 -4.0245 -7.3874 H 1 ****1 0.0646 49 H 11.7051 -2.0047 -6.3374 H 1 ****1 0.0619 50 H 11.3971 -1.6525 -3.9574 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 30 1 31 27 28 ar 32 28 29 ar 33 29 24 ar 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 27 48 1 52 28 49 1 53 29 50 1 @MOLECULE DC-LH-0000363 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1741 3.4638 -4.7454 C.ar 1 ****1 -0.0609 2 C2 0.3416 2.4183 -5.1434 C.ar 1 ****1 -0.0597 3 C3 0.2512 1.2608 -4.3652 C.ar 1 ****1 -0.0355 4 C4 0.9829 1.1396 -3.1816 C.ar 1 ****1 0.0781 5 C5 1.7934 2.1966 -2.7848 C.ar 1 ****1 0.0649 6 C6 1.9041 3.3561 -3.5623 C.ar 1 ****1 -0.0474 7 N1 0.8861 -0.0423 -2.4443 N.ar 1 ****1 -0.2338 8 C7 1.5902 -0.1679 -1.3642 C.ar 1 ****1 0.1101 9 N2 2.4259 0.8166 -0.8722 N.ar 1 ****1 -0.2920 10 C8 2.5440 2.0434 -1.5286 C.ar 1 ****1 0.2621 11 O1 3.2520 2.9699 -1.1392 O.2 1 ****1 -0.2669 12 C9 1.4635 -1.4753 -0.6178 C.3 1 ****1 -0.0062 13 C10 3.2681 0.6311 0.3177 C.3 1 ****1 0.0528 14 C11 4.6136 -0.0122 0.0182 C.ar 1 ****1 -0.0276 15 C12 5.2900 0.2260 -1.1864 C.ar 1 ****1 -0.0562 16 C13 6.5087 -0.3942 -1.4665 C.ar 1 ****1 -0.0493 17 C14 7.1023 -1.2431 -0.5284 C.ar 1 ****1 0.0367 18 C15 6.4608 -1.4546 0.6971 C.ar 1 ****1 -0.0493 19 C16 5.2341 -0.8329 0.9739 C.ar 1 ****1 -0.0562 20 C17 8.3969 -1.9344 -0.8066 C.2 1 ****1 0.2443 21 O2 8.6994 -2.9592 -0.2077 O.2 1 ****1 -0.2702 22 N3 9.2104 -1.3335 -1.7384 N.am 1 ****1 -0.3072 23 C18 10.5122 -1.8535 -2.0949 C.3 1 ****1 0.0371 24 C19 11.2580 -0.8410 -2.9249 C.ar 1 ****1 -0.0301 25 C20 11.5823 0.4089 -2.3716 C.ar 1 ****1 -0.0536 26 C21 12.2147 1.3901 -3.1381 C.ar 1 ****1 -0.0196 27 C22 12.5357 1.1425 -4.4712 C.ar 1 ****1 0.1201 28 C23 12.2575 -0.1156 -5.0190 C.ar 1 ****1 -0.0196 29 C24 11.6113 -1.0974 -4.2538 C.ar 1 ****1 -0.0536 30 O3 13.1585 2.0320 -5.3041 O.3 1 ****1 -0.4951 31 C25 12.8813 3.4036 -5.0319 C.3 1 ****1 0.0788 32 H 1.2496 4.3146 -5.3246 H 1 ****1 0.0618 33 H -0.2080 2.4992 -6.0131 H 1 ****1 0.0618 34 H -0.3623 0.4881 -4.6681 H 1 ****1 0.0639 35 H 2.5221 4.1260 -3.2616 H 1 ****1 0.0626 36 H 0.7808 -2.1166 -1.1351 H 1 ****1 0.0307 37 H 1.0978 -1.2879 0.3702 H 1 ****1 0.0307 38 H 2.4220 -1.9473 -0.5598 H 1 ****1 0.0307 39 H 2.7420 0.0079 1.0104 H 1 ****1 0.0543 40 H 3.4674 1.6042 0.7154 H 1 ****1 0.0543 41 H 4.8794 0.8717 -1.8788 H 1 ****1 0.0621 42 H 6.9741 -0.2248 -2.3718 H 1 ****1 0.0625 43 H 6.8931 -2.0721 1.4020 H 1 ****1 0.0625 44 H 4.7826 -0.9804 1.8902 H 1 ****1 0.0621 45 H 8.8930 -0.5139 -2.1820 H 1 ****1 0.1493 46 H 10.3922 -2.7551 -2.6584 H 1 ****1 0.0512 47 H 11.0675 -2.0561 -1.2030 H 1 ****1 0.0512 48 H 11.3501 0.6046 -1.3853 H 1 ****1 0.0622 49 H 12.4453 2.3028 -2.7153 H 1 ****1 0.0654 50 H 12.5299 -0.3220 -5.9927 H 1 ****1 0.0654 51 H 11.3951 -2.0149 -4.6739 H 1 ****1 0.0622 52 H 13.4090 4.0194 -5.7300 H 1 ****1 0.0660 53 H 13.1969 3.6408 -4.0374 H 1 ****1 0.0660 54 H 11.8300 3.5802 -5.1242 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 30 1 32 28 29 ar 33 29 24 ar 34 30 31 1 35 1 32 1 36 2 33 1 37 3 34 1 38 6 35 1 39 12 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 16 42 1 46 18 43 1 47 19 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 26 49 1 53 28 50 1 54 29 51 1 55 31 52 1 56 31 53 1 57 31 54 1 @MOLECULE DC-LH-0000364 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7958 -1.8377 4.0966 C.ar 1 ****1 -0.0609 2 C2 -1.6229 -2.3592 3.1023 C.ar 1 ****1 -0.0597 3 C3 -1.2577 -2.2472 1.7577 C.ar 1 ****1 -0.0355 4 C4 -0.0714 -1.6063 1.3934 C.ar 1 ****1 0.0781 5 C5 0.7355 -1.0747 2.3922 C.ar 1 ****1 0.0649 6 C6 0.3885 -1.1925 3.7438 C.ar 1 ****1 -0.0474 7 N1 0.2614 -1.5149 0.0400 N.ar 1 ****1 -0.2338 8 C7 1.3287 -0.8648 -0.3010 C.ar 1 ****1 0.1101 9 N2 2.1756 -0.2493 0.6011 N.ar 1 ****1 -0.2920 10 C8 1.9392 -0.3401 1.9741 C.ar 1 ****1 0.2621 11 O1 2.6512 0.1724 2.8354 O.2 1 ****1 -0.2669 12 C9 1.6416 -0.8068 -1.7784 C.3 1 ****1 -0.0062 13 C10 3.2876 0.6101 0.1921 C.3 1 ****1 0.0528 14 C11 4.6032 -0.1092 -0.0260 C.ar 1 ****1 -0.0276 15 C12 5.2304 -0.0744 -1.2808 C.ar 1 ****1 -0.0562 16 C13 6.4898 -0.6536 -1.4692 C.ar 1 ****1 -0.0493 17 C14 7.1484 -1.2708 -0.3969 C.ar 1 ****1 0.0367 18 C15 6.5211 -1.3283 0.8506 C.ar 1 ****1 -0.0493 19 C16 5.2635 -0.7469 1.0351 C.ar 1 ****1 -0.0562 20 C17 8.4978 -1.8821 -0.5500 C.2 1 ****1 0.2443 21 O2 8.8443 -2.8113 0.1766 O.2 1 ****1 -0.2702 22 N3 9.3107 -1.3264 -1.5110 N.am 1 ****1 -0.3072 23 C18 10.6609 -1.7935 -1.7202 C.3 1 ****1 0.0371 24 C19 11.0915 -1.5268 -3.1395 C.ar 1 ****1 -0.0301 25 C20 11.6787 -0.3017 -3.4945 C.ar 1 ****1 -0.0544 26 C21 12.0614 -0.0610 -4.8155 C.ar 1 ****1 -0.0261 27 C22 11.8498 -1.0384 -5.7809 C.ar 1 ****1 0.1234 28 C23 11.2527 -2.2495 -5.4538 C.ar 1 ****1 -0.0261 29 C24 10.8670 -2.4918 -4.1349 C.ar 1 ****1 -0.0544 30 F1 12.2250 -0.8081 -7.0459 F 1 ****1 -0.2055 31 H -1.0596 -1.9290 5.0901 H 1 ****1 0.0618 32 H -2.5054 -2.8283 3.3595 H 1 ****1 0.0618 33 H -1.8705 -2.6418 1.0271 H 1 ****1 0.0639 34 H 1.0057 -0.8042 4.4741 H 1 ****1 0.0626 35 H 0.8857 -1.3319 -2.3240 H 1 ****1 0.0307 36 H 2.5931 -1.2614 -1.9596 H 1 ****1 0.0307 37 H 1.6676 0.2142 -2.0976 H 1 ****1 0.0307 38 H 3.4345 1.3481 0.9528 H 1 ****1 0.0543 39 H 3.0127 1.0263 -0.7545 H 1 ****1 0.0543 40 H 4.7567 0.3842 -2.0747 H 1 ****1 0.0621 41 H 6.9349 -0.6263 -2.3998 H 1 ****1 0.0625 42 H 6.9886 -1.8021 1.6392 H 1 ****1 0.0625 43 H 4.8150 -0.7872 1.9637 H 1 ****1 0.0621 44 H 8.9637 -0.5932 -2.0689 H 1 ****1 0.1493 45 H 10.7041 -2.8456 -1.5298 H 1 ****1 0.0512 46 H 11.3168 -1.2737 -1.0535 H 1 ****1 0.0512 47 H 11.8280 0.4239 -2.7760 H 1 ****1 0.0622 48 H 12.4988 0.8374 -5.0736 H 1 ****1 0.0646 49 H 11.0957 -2.9646 -6.1811 H 1 ****1 0.0646 50 H 10.4139 -3.3859 -3.8893 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 30 1 32 28 29 ar 33 29 24 ar 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 26 48 1 52 28 49 1 53 29 50 1 @MOLECULE DC-LH-0000365 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3551 -1.1083 -3.4888 C.ar 1 ****1 -0.0609 2 C2 -2.0374 -1.7085 -2.4312 C.ar 1 ****1 -0.0597 3 C3 -1.5501 -1.5915 -1.1260 C.ar 1 ****1 -0.0355 4 C4 -0.3788 -0.8778 -0.8648 C.ar 1 ****1 0.0781 5 C5 0.2823 -0.2710 -1.9249 C.ar 1 ****1 0.0649 6 C6 -0.1926 -0.3822 -3.2378 C.ar 1 ****1 -0.0474 7 N1 0.1084 -0.8284 0.4432 N.ar 1 ****1 -0.2338 8 C7 1.2089 -0.1868 0.6806 C.ar 1 ****1 0.1101 9 N2 1.9270 0.4882 -0.2875 N.ar 1 ****1 -0.2920 10 C8 1.5054 0.4824 -1.6188 C.ar 1 ****1 0.2621 11 O1 2.0936 1.0494 -2.5379 O.2 1 ****1 -0.2669 12 C9 1.7234 -0.2390 2.1015 C.3 1 ****1 -0.0062 13 C10 3.1616 1.2249 -0.0041 C.3 1 ****1 0.0528 14 C11 4.4054 0.3637 -0.1211 C.ar 1 ****1 -0.0276 15 C12 4.7648 -0.2255 -1.3435 C.ar 1 ****1 -0.0562 16 C13 5.9139 -1.0101 -1.4589 C.ar 1 ****1 -0.0493 17 C14 6.7329 -1.2211 -0.3499 C.ar 1 ****1 0.0367 18 C15 6.3955 -0.6274 0.8730 C.ar 1 ****1 -0.0493 19 C16 5.2405 0.1598 0.9859 C.ar 1 ****1 -0.0562 20 C17 7.9818 -2.0356 -0.4468 C.2 1 ****1 0.2443 21 O2 8.9359 -1.7838 0.2700 O.2 1 ****1 -0.2702 22 N3 7.9547 -3.0757 -1.3615 N.am 1 ****1 -0.3072 23 C18 9.1060 -3.9241 -1.5808 C.3 1 ****1 0.0371 24 C19 8.7072 -5.2971 -2.0678 C.ar 1 ****1 -0.0303 25 C20 8.5661 -5.5674 -3.4363 C.ar 1 ****1 -0.0568 26 C21 8.2011 -6.8446 -3.8801 C.ar 1 ****1 -0.0585 27 C22 7.9529 -7.8728 -2.9646 C.ar 1 ****1 -0.0504 28 C23 8.0951 -7.6074 -1.5985 C.ar 1 ****1 -0.0585 29 C24 8.4629 -6.3323 -1.1544 C.ar 1 ****1 -0.0568 30 C25 7.5883 -9.2523 -3.4314 C.3 1 ****1 -0.0397 31 H -1.7097 -1.2014 -4.4535 H 1 ****1 0.0618 32 H -2.9033 -2.2399 -2.6122 H 1 ****1 0.0618 33 H -2.0612 -2.0370 -0.3480 H 1 ****1 0.0639 34 H 0.3150 0.0704 -4.0139 H 1 ****1 0.0626 35 H 1.0425 -0.7999 2.7071 H 1 ****1 0.0307 36 H 1.8076 0.7555 2.4872 H 1 ****1 0.0307 37 H 2.6843 -0.7096 2.1159 H 1 ****1 0.0307 38 H 3.1070 1.6116 0.9921 H 1 ****1 0.0543 39 H 3.2430 2.0056 -0.7313 H 1 ****1 0.0543 40 H 4.1685 -0.0759 -2.1724 H 1 ****1 0.0621 41 H 6.1579 -1.4350 -2.3672 H 1 ****1 0.0625 42 H 7.0010 -0.7703 1.6965 H 1 ****1 0.0625 43 H 5.0033 0.5929 1.8921 H 1 ****1 0.0621 44 H 7.1314 -3.2418 -1.8751 H 1 ****1 0.1493 45 H 9.6418 -4.0254 -0.6602 H 1 ****1 0.0512 46 H 9.7157 -3.4689 -2.3330 H 1 ****1 0.0512 47 H 8.7331 -4.8166 -4.1244 H 1 ****1 0.0621 48 H 8.1145 -7.0289 -4.8918 H 1 ****1 0.0620 49 H 7.9273 -8.3591 -0.9116 H 1 ****1 0.0620 50 H 8.5555 -6.1518 -0.1425 H 1 ****1 0.0621 51 H 7.5255 -9.2624 -4.4995 H 1 ****1 0.0278 52 H 6.6426 -9.5311 -3.0158 H 1 ****1 0.0278 53 H 8.3371 -9.9465 -3.1115 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 30 1 32 28 29 ar 33 29 24 ar 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 26 48 1 52 28 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 30 53 1 @MOLECULE DC-LH-0000366 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6117 2.9796 -4.5424 C.ar 1 ****1 -0.0609 2 C2 0.7445 4.3058 -4.1322 C.ar 1 ****1 -0.0597 3 C3 1.4121 4.6080 -2.9411 C.ar 1 ****1 -0.0355 4 C4 1.9477 3.5915 -2.1469 C.ar 1 ****1 0.0781 5 C5 1.7936 2.2732 -2.5592 C.ar 1 ****1 0.0649 6 C6 1.1368 1.9568 -3.7550 C.ar 1 ****1 -0.0474 7 N1 2.6318 3.9311 -0.9760 N.ar 1 ****1 -0.2338 8 C7 3.0949 2.9842 -0.2223 C.ar 1 ****1 0.1101 9 N2 2.9519 1.6400 -0.5058 N.ar 1 ****1 -0.2920 10 C8 2.3372 1.2217 -1.6880 C.ar 1 ****1 0.2621 11 O1 2.2472 0.0484 -2.0431 O.2 1 ****1 -0.2669 12 C9 3.8560 3.4046 1.0142 C.3 1 ****1 -0.0062 13 C10 3.4213 0.5789 0.3894 C.3 1 ****1 0.0528 14 C11 4.8508 0.1197 0.1567 C.ar 1 ****1 -0.0276 15 C12 5.4339 0.1258 -1.1163 C.ar 1 ****1 -0.0562 16 C13 6.6869 -0.4504 -1.3399 C.ar 1 ****1 -0.0493 17 C14 7.3903 -1.0453 -0.2887 C.ar 1 ****1 0.0367 18 C15 6.8262 -1.0457 0.9912 C.ar 1 ****1 -0.0493 19 C16 5.5690 -0.4666 1.2130 C.ar 1 ****1 -0.0562 20 C17 8.6941 -1.7308 -0.5211 C.2 1 ****1 0.2443 21 O2 9.0488 -2.6539 0.2111 O.2 1 ****1 -0.2702 22 N3 9.4541 -1.2630 -1.5701 N.am 1 ****1 -0.3072 23 C18 10.7451 -1.8293 -1.8859 C.3 1 ****1 0.0371 24 C19 11.3705 -1.1326 -3.0701 C.ar 1 ****1 -0.0302 25 C20 12.1914 -0.0070 -2.8921 C.ar 1 ****1 -0.0557 26 C21 12.7448 0.6520 -3.9951 C.ar 1 ****1 -0.0431 27 C22 12.4761 0.1947 -5.2831 C.ar 1 ****1 0.0410 28 C23 11.6613 -0.9178 -5.4777 C.ar 1 ****1 -0.0431 29 C24 11.1070 -1.5758 -4.3755 C.ar 1 ****1 -0.0557 30 Cl1 13.1482 1.0114 -6.6407 Cl 1 ****1 -0.0835 31 H 0.1264 2.7566 -5.4255 H 1 ****1 0.0618 32 H 0.3496 5.0654 -4.7085 H 1 ****1 0.0618 33 H 1.5100 5.5921 -2.6459 H 1 ****1 0.0639 34 H 1.0424 0.9727 -4.0511 H 1 ****1 0.0626 35 H 3.8695 4.4725 1.0789 H 1 ****1 0.0307 36 H 4.8597 3.0380 0.9571 H 1 ****1 0.0307 37 H 3.3777 3.0007 1.8819 H 1 ****1 0.0307 38 H 2.7779 -0.2670 0.2656 H 1 ****1 0.0543 39 H 3.3998 0.9925 1.3760 H 1 ****1 0.0543 40 H 4.9293 0.5634 -1.9030 H 1 ****1 0.0621 41 H 7.0957 -0.4368 -2.2874 H 1 ****1 0.0625 42 H 7.3388 -1.4750 1.7773 H 1 ****1 0.0625 43 H 5.1661 -0.4709 2.1631 H 1 ****1 0.0621 44 H 9.1084 -0.5228 -2.1195 H 1 ****1 0.1493 45 H 10.6245 -2.8675 -2.1151 H 1 ****1 0.0512 46 H 11.3874 -1.7027 -1.0395 H 1 ****1 0.0512 47 H 12.3882 0.3369 -1.9392 H 1 ****1 0.0621 48 H 13.3509 1.4754 -3.8547 H 1 ****1 0.0632 49 H 11.4669 -1.2558 -6.4333 H 1 ****1 0.0632 50 H 10.4980 -2.3958 -4.5233 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 24 23 1 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 30 1 32 28 29 ar 33 29 24 ar 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 12 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 19 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 26 48 1 52 28 49 1 53 29 50 1 @MOLECULE DC-LH-0000367 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7625 0.7673 0.2471 C.ar 1 ****1 -0.0609 2 C2 -2.9456 -0.6043 0.0742 C.ar 1 ****1 -0.0597 3 C3 -1.8414 -1.4378 -0.1201 C.ar 1 ****1 -0.0355 4 C4 -0.5486 -0.9105 -0.1468 C.ar 1 ****1 0.0781 5 C5 -0.3749 0.4563 0.0362 C.ar 1 ****1 0.0649 6 C6 -1.4742 1.3019 0.2341 C.ar 1 ****1 -0.0474 7 N1 0.5254 -1.7717 -0.3721 N.ar 1 ****1 -0.2338 8 C7 1.7216 -1.2789 -0.4552 C.ar 1 ****1 0.1101 9 N2 2.0131 0.0594 -0.2866 N.ar 1 ****1 -0.2920 10 C8 1.0001 0.9755 0.0157 C.ar 1 ****1 0.2621 11 O1 1.1875 2.1625 0.2652 O.2 1 ****1 -0.2669 12 C9 2.8215 -2.2838 -0.7124 C.3 1 ****1 -0.0062 13 C10 3.3746 0.6016 -0.3451 C.3 1 ****1 0.0528 14 C11 3.8075 1.0048 -1.7431 C.ar 1 ****1 -0.0276 15 C12 3.1177 1.9964 -2.4567 C.ar 1 ****1 -0.0566 16 C13 3.5289 2.3795 -3.7367 C.ar 1 ****1 -0.0585 17 C14 4.6570 1.7990 -4.3219 C.ar 1 ****1 -0.0504 18 C15 5.3592 0.8211 -3.6109 C.ar 1 ****1 -0.0585 19 C16 4.9414 0.4304 -2.3348 C.ar 1 ****1 -0.0566 20 C17 5.0709 2.1652 -5.7161 C.3 1 ****1 -0.0397 21 H -3.5778 1.3849 0.3843 H 1 ****1 0.0618 22 H -3.8971 -1.0037 0.0898 H 1 ****1 0.0618 23 H -1.9825 -2.4525 -0.2450 H 1 ****1 0.0639 24 H -1.3316 2.3150 0.3695 H 1 ****1 0.0626 25 H 2.3958 -3.2602 -0.8144 H 1 ****1 0.0307 26 H 3.5087 -2.2782 0.1077 H 1 ****1 0.0307 27 H 3.3384 -2.0243 -1.6126 H 1 ****1 0.0307 28 H 4.0515 -0.1437 0.0171 H 1 ****1 0.0543 29 H 3.3862 1.4873 0.2551 H 1 ****1 0.0543 30 H 2.2945 2.4498 -2.0303 H 1 ****1 0.0621 31 H 2.9953 3.0962 -4.2531 H 1 ****1 0.0620 32 H 6.1937 0.3834 -4.0318 H 1 ****1 0.0620 33 H 5.4743 -0.2896 -1.8223 H 1 ****1 0.0621 34 H 4.4195 2.9256 -6.0934 H 1 ****1 0.0278 35 H 5.0118 1.3010 -6.3443 H 1 ****1 0.0278 36 H 6.0766 2.5302 -5.7053 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 20 36 1 @MOLECULE DC-LH-0000368 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8564 0.9195 0.2250 C.ar 1 ****1 -0.0609 2 C2 -3.1412 -0.4356 0.0583 C.ar 1 ****1 -0.0597 3 C3 -2.1081 -1.3357 -0.2161 C.ar 1 ****1 -0.0355 4 C4 -0.7876 -0.8930 -0.3336 C.ar 1 ****1 0.0781 5 C5 -0.5137 0.4597 -0.1650 C.ar 1 ****1 0.0649 6 C6 -1.5415 1.3701 0.1195 C.ar 1 ****1 -0.0474 7 N1 0.2083 -1.8153 -0.6564 N.ar 1 ****1 -0.2338 8 C7 1.4341 -1.4126 -0.7597 C.ar 1 ****1 0.1101 9 N2 1.8339 -0.1033 -0.5570 N.ar 1 ****1 -0.2919 10 C8 0.8896 0.8967 -0.3022 C.ar 1 ****1 0.2621 11 O1 1.1599 2.0791 -0.1740 O.2 1 ****1 -0.2669 12 C9 2.4407 -2.4534 -1.1929 C.3 1 ****1 -0.0062 13 C10 3.2433 0.3257 -0.6378 C.3 1 ****1 0.0541 14 C11 4.0249 0.1846 0.6649 C.ar 1 ****1 -0.0093 15 C12 3.3839 0.3624 1.9060 C.ar 1 ****1 -0.0555 16 C13 4.0733 0.2212 3.1142 C.ar 1 ****1 -0.0614 17 C14 5.4347 -0.0543 3.1141 C.ar 1 ****1 -0.0604 18 C15 6.1066 -0.1826 1.9013 C.ar 1 ****1 -0.0431 19 C16 5.4115 -0.0635 0.6876 C.ar 1 ****1 0.0458 20 Cl1 6.3369 -0.2507 -0.7610 Cl 1 ****1 -0.0832 21 H -3.6174 1.5870 0.4258 H 1 ****1 0.0618 22 H -4.1132 -0.7730 0.1375 H 1 ****1 0.0618 23 H -2.3225 -2.3384 -0.3332 H 1 ****1 0.0639 24 H -1.3251 2.3706 0.2505 H 1 ****1 0.0626 25 H 1.9524 -3.3996 -1.2984 H 1 ****1 0.0307 26 H 3.2131 -2.5308 -0.4564 H 1 ****1 0.0307 27 H 2.8693 -2.1666 -2.1304 H 1 ****1 0.0307 28 H 3.2628 1.3551 -0.9291 H 1 ****1 0.0543 29 H 3.7170 -0.3199 -1.3476 H 1 ****1 0.0543 30 H 2.3805 0.6028 1.9243 H 1 ****1 0.0621 31 H 3.5691 0.3222 4.0090 H 1 ****1 0.0618 32 H 5.9437 -0.1631 4.0052 H 1 ****1 0.0618 33 H 7.1221 -0.3665 1.8947 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 @MOLECULE DC-LH-0000369 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8223 0.9629 0.3733 C.ar 1 ****1 -0.0609 2 C2 -3.1052 -0.3797 0.1246 C.ar 1 ****1 -0.0597 3 C3 -2.0693 -1.2703 -0.1718 C.ar 1 ****1 -0.0355 4 C4 -0.7443 -0.8315 -0.2203 C.ar 1 ****1 0.0781 5 C5 -0.4733 0.5066 0.0432 C.ar 1 ****1 0.0649 6 C6 -1.5029 1.4104 0.3350 C.ar 1 ****1 -0.0474 7 N1 0.2620 -1.7451 -0.5446 N.ar 1 ****1 -0.2338 8 C7 1.4879 -1.3322 -0.6035 C.ar 1 ****1 0.1101 9 N2 1.8768 -0.0323 -0.3352 N.ar 1 ****1 -0.2920 10 C8 0.9318 0.9347 0.0060 C.ar 1 ****1 0.2621 11 O1 1.2029 2.1085 0.2697 O.2 1 ****1 -0.2669 12 C9 2.5348 -2.3523 -0.9851 C.3 1 ****1 -0.0062 13 C10 3.2766 0.4016 -0.3740 C.3 1 ****1 0.0528 14 C11 3.7164 0.8859 -1.7430 C.ar 1 ****1 -0.0262 15 C12 4.7795 0.2580 -2.4108 C.ar 1 ****1 -0.0385 16 C13 5.1874 0.7060 -3.6690 C.ar 1 ****1 0.0413 17 C14 4.5523 1.7842 -4.2787 C.ar 1 ****1 -0.0434 18 C15 3.5073 2.4268 -3.6209 C.ar 1 ****1 -0.0601 19 C16 3.0993 1.9859 -2.3605 C.ar 1 ****1 -0.0568 20 Cl1 6.4875 -0.0838 -4.4733 Cl 1 ****1 -0.0835 21 H -3.5871 1.6228 0.5849 H 1 ****1 0.0618 22 H -4.0802 -0.7161 0.1594 H 1 ****1 0.0618 23 H -2.2858 -2.2623 -0.3567 H 1 ****1 0.0639 24 H -1.2857 2.4020 0.5207 H 1 ****1 0.0626 25 H 2.0651 -3.2983 -1.1568 H 1 ****1 0.0307 26 H 3.2469 -2.4463 -0.1921 H 1 ****1 0.0307 27 H 3.0338 -2.0348 -1.8768 H 1 ****1 0.0307 28 H 3.8961 -0.4234 -0.0903 H 1 ****1 0.0543 29 H 3.3716 1.2272 0.3000 H 1 ****1 0.0543 30 H 5.2628 -0.5397 -1.9691 H 1 ****1 0.0635 31 H 4.8541 2.1049 -5.2121 H 1 ****1 0.0632 32 H 3.0340 3.2292 -4.0650 H 1 ****1 0.0618 33 H 2.3320 2.4763 -1.8749 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000370 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7255 0.6815 0.4654 C.ar 1 ****1 -0.0609 2 C2 -2.8174 -0.6492 0.0601 C.ar 1 ****1 -0.0597 3 C3 -1.6896 -1.3051 -0.4400 C.ar 1 ****1 -0.0355 4 C4 -0.4646 -0.6393 -0.5420 C.ar 1 ****1 0.0781 5 C5 -0.3792 0.6808 -0.1200 C.ar 1 ****1 0.0649 6 C6 -1.5020 1.3503 0.3812 C.ar 1 ****1 -0.0474 7 N1 0.6273 -1.3157 -1.0862 N.ar 1 ****1 -0.2338 8 C7 1.7720 -0.7123 -1.1657 C.ar 1 ****1 0.1101 9 N2 1.9920 0.5777 -0.7239 N.ar 1 ****1 -0.2920 10 C8 0.9340 1.3451 -0.2187 C.ar 1 ****1 0.2621 11 O1 1.0324 2.5164 0.1291 O.2 1 ****1 -0.2669 12 C9 2.8843 -1.5352 -1.7807 C.3 1 ****1 -0.0062 13 C10 3.3147 1.2300 -0.7023 C.3 1 ****1 0.0530 14 C11 4.0938 1.0191 0.5955 C.ar 1 ****1 -0.0247 15 C12 3.9142 -0.1603 1.3457 C.ar 1 ****1 -0.0566 16 C13 4.5836 -0.3740 2.5503 C.ar 1 ****1 -0.0614 17 C14 5.4502 0.5904 3.0400 C.ar 1 ****1 -0.0615 18 C15 5.6784 1.7486 2.3020 C.ar 1 ****1 -0.0585 19 C16 5.0398 1.9631 1.0646 C.ar 1 ****1 -0.0456 20 C17 5.3819 3.2257 0.3176 C.3 1 ****1 -0.0394 21 H -3.5591 1.1711 0.8267 H 1 ****1 0.0618 22 H -3.7175 -1.1493 0.1293 H 1 ****1 0.0618 23 H -1.7617 -2.2908 -0.7371 H 1 ****1 0.0639 24 H -1.4262 2.3331 0.6869 H 1 ****1 0.0626 25 H 2.5064 -2.4983 -2.0537 H 1 ****1 0.0307 26 H 3.6766 -1.6510 -1.0710 H 1 ****1 0.0307 27 H 3.2559 -1.0378 -2.6521 H 1 ****1 0.0307 28 H 3.1731 2.2814 -0.8421 H 1 ****1 0.0543 29 H 3.8919 0.7829 -1.4846 H 1 ****1 0.0543 30 H 3.2697 -0.8856 0.9941 H 1 ****1 0.0621 31 H 4.4338 -1.2491 3.0764 H 1 ****1 0.0618 32 H 5.9235 0.4508 3.9464 H 1 ****1 0.0618 33 H 6.3272 2.4629 2.6678 H 1 ****1 0.0620 34 H 6.1178 3.7761 0.8657 H 1 ****1 0.0278 35 H 4.5013 3.8228 0.2042 H 1 ****1 0.0278 36 H 5.7696 2.9751 -0.6477 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 20 34 1 37 20 35 1 38 20 36 1 @MOLECULE DC-LH-0000371 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1094 -0.8407 -0.4054 C.ar 1 ****1 0.0418 2 C2 -3.4713 0.4882 -0.1880 C.ar 1 ****1 -0.0413 3 C3 -2.4857 1.4394 0.0935 C.ar 1 ****1 -0.0341 4 C4 -1.1396 1.0705 0.1533 C.ar 1 ****1 0.0782 5 C5 -0.7993 -0.2596 -0.0712 C.ar 1 ****1 0.0663 6 C6 -1.7740 -1.2251 -0.3467 C.ar 1 ****1 -0.0290 7 N1 -0.1804 2.0466 0.4275 N.ar 1 ****1 -0.2338 8 C7 1.0710 1.7123 0.4440 C.ar 1 ****1 0.1101 9 N2 1.5258 0.4270 0.2091 N.ar 1 ****1 -0.2919 10 C8 0.6274 -0.6108 -0.0315 C.ar 1 ****1 0.2621 11 O1 0.9554 -1.7833 -0.2123 O.2 1 ****1 -0.2669 12 C9 2.0695 2.8092 0.7321 C.3 1 ****1 -0.0062 13 C10 2.9511 0.0861 0.1454 C.3 1 ****1 0.0555 14 C11 3.5655 -0.2220 1.4916 C.ar 1 ****1 0.0090 15 C12 3.0903 -1.2649 2.3020 C.ar 1 ****1 -0.0540 16 C13 3.6730 -1.5244 3.5461 C.ar 1 ****1 -0.0599 17 C14 4.7477 -0.7553 3.9920 C.ar 1 ****1 -0.0406 18 C15 5.2510 0.2602 3.1821 C.ar 1 ****1 0.0764 19 C16 4.6676 0.5156 1.9410 C.ar 1 ****1 0.1465 20 Cl1 -4.3206 -2.0100 -0.7559 Cl 1 ****1 -0.0835 21 F1 5.1595 1.4913 1.1603 F 1 ****1 -0.2036 22 Cl2 6.5925 1.1918 3.7263 Cl 1 ****1 -0.0806 23 H -4.4633 0.7688 -0.2348 H 1 ****1 0.0633 24 H -2.7549 2.4219 0.2584 H 1 ****1 0.0639 25 H -1.5056 -2.2090 -0.5042 H 1 ****1 0.0640 26 H 1.5506 3.7317 0.8886 H 1 ****1 0.0307 27 H 2.7365 2.9115 -0.0983 H 1 ****1 0.0307 28 H 2.6285 2.5610 1.6101 H 1 ****1 0.0307 29 H 3.4768 0.9132 -0.2840 H 1 ****1 0.0544 30 H 3.0328 -0.8024 -0.4451 H 1 ****1 0.0544 31 H 2.3024 -1.8463 1.9760 H 1 ****1 0.0622 32 H 3.3067 -2.2876 4.1364 H 1 ****1 0.0618 33 H 5.1677 -0.9375 4.9169 H 1 ****1 0.0633 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 18 22 1 23 19 14 ar 24 19 21 1 25 2 23 1 26 3 24 1 27 6 25 1 28 12 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 17 33 1 @MOLECULE DC-LH-0000372 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6922 0.7688 0.1401 C.ar 1 ****1 -0.0609 2 C2 -2.7684 -0.6227 0.0860 C.ar 1 ****1 -0.0597 3 C3 -1.6004 -1.3850 -0.0091 C.ar 1 ****1 -0.0355 4 C4 -0.3491 -0.7671 -0.0609 C.ar 1 ****1 0.0781 5 C5 -0.2882 0.6215 -0.0314 C.ar 1 ****1 0.0649 6 C6 -1.4495 1.3961 0.0803 C.ar 1 ****1 -0.0474 7 N1 0.7981 -1.5607 -0.1333 N.ar 1 ****1 -0.2338 8 C7 1.9565 -0.9846 -0.1921 C.ar 1 ****1 0.1101 9 N2 2.1348 0.3830 -0.2138 N.ar 1 ****1 -0.2920 10 C8 1.0366 1.2457 -0.1500 C.ar 1 ****1 0.2621 11 O1 1.1119 2.4738 -0.1962 O.2 1 ****1 -0.2669 12 C9 3.1642 -1.8909 -0.2452 C.3 1 ****1 -0.0062 13 C10 3.4512 1.0193 -0.3458 C.3 1 ****1 0.0528 14 C11 4.1350 1.2725 0.9845 C.ar 1 ****1 -0.0275 15 C12 3.5547 2.1200 1.9423 C.ar 1 ****1 -0.0555 16 C13 4.1748 2.3440 3.1727 C.ar 1 ****1 -0.0431 17 C14 5.3943 1.7366 3.4505 C.ar 1 ****1 0.0410 18 C15 6.0046 0.9197 2.5017 C.ar 1 ****1 -0.0431 19 C16 5.3798 0.6911 1.2717 C.ar 1 ****1 -0.0555 20 Cl1 6.1519 1.9991 4.9720 Cl 1 ****1 -0.0835 21 H -3.5530 1.3318 0.2242 H 1 ****1 0.0618 22 H -3.6880 -1.0901 0.1161 H 1 ****1 0.0618 23 H -1.6634 -2.4146 -0.0413 H 1 ****1 0.0639 24 H -1.3853 2.4254 0.1181 H 1 ****1 0.0626 25 H 2.8453 -2.9120 -0.2195 H 1 ****1 0.0307 26 H 3.7957 -1.6933 0.5957 H 1 ****1 0.0307 27 H 3.7069 -1.7094 -1.1493 H 1 ****1 0.0307 28 H 3.3260 1.9566 -0.8464 H 1 ****1 0.0543 29 H 4.0733 0.3457 -0.8972 H 1 ****1 0.0543 30 H 2.6568 2.5839 1.7334 H 1 ****1 0.0621 31 H 3.7301 2.9577 3.8730 H 1 ****1 0.0632 32 H 6.9172 0.4834 2.7062 H 1 ****1 0.0632 33 H 5.8379 0.0898 0.5691 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000373 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6511 0.8253 0.1546 C.ar 1 ****1 -0.0609 2 C2 -2.7500 -0.5643 0.0931 C.ar 1 ****1 -0.0597 3 C3 -1.5960 -1.3439 -0.0307 C.ar 1 ****1 -0.0355 4 C4 -0.3360 -0.7450 -0.1012 C.ar 1 ****1 0.0781 5 C5 -0.2522 0.6409 -0.0516 C.ar 1 ****1 0.0649 6 C6 -1.3992 1.4332 0.0829 C.ar 1 ****1 -0.0474 7 N1 0.7957 -1.5546 -0.2218 N.ar 1 ****1 -0.2338 8 C7 1.9639 -0.9979 -0.2875 C.ar 1 ****1 0.1101 9 N2 2.1674 0.3683 -0.2481 N.ar 1 ****1 -0.2920 10 C8 1.0835 1.2430 -0.1584 C.ar 1 ****1 0.2621 11 O1 1.1798 2.4714 -0.1697 O.2 1 ****1 -0.2669 12 C9 3.1472 -1.9318 -0.4020 C.3 1 ****1 -0.0062 13 C10 3.4937 0.9894 -0.3226 C.3 1 ****1 0.0528 14 C11 4.1589 1.1558 1.0310 C.ar 1 ****1 -0.0274 15 C12 5.3892 0.5361 1.3057 C.ar 1 ****1 -0.0542 16 C13 6.0093 0.7111 2.5460 C.ar 1 ****1 -0.0261 17 C14 5.4063 1.5075 3.5119 C.ar 1 ****1 0.1234 18 C15 4.2001 2.1433 3.2582 C.ar 1 ****1 -0.0261 19 C16 3.5821 1.9735 2.0189 C.ar 1 ****1 -0.0542 20 F1 6.0011 1.6702 4.7008 F 1 ****1 -0.2055 21 H -3.5018 1.4012 0.2527 H 1 ****1 0.0618 22 H -3.6759 -1.0178 0.1391 H 1 ****1 0.0618 23 H -1.6758 -2.3720 -0.0704 H 1 ****1 0.0639 24 H -1.3178 2.4610 0.1285 H 1 ****1 0.0626 25 H 2.8021 -2.9444 -0.4183 H 1 ****1 0.0307 26 H 3.7962 -1.7896 0.4367 H 1 ****1 0.0307 27 H 3.6808 -1.7222 -1.3055 H 1 ****1 0.0307 28 H 3.3910 1.9555 -0.7709 H 1 ****1 0.0543 29 H 4.1150 0.3385 -0.9016 H 1 ****1 0.0543 30 H 5.8384 -0.0525 0.5868 H 1 ****1 0.0622 31 H 6.9115 0.2507 2.7436 H 1 ****1 0.0646 32 H 3.7631 2.7372 3.9803 H 1 ****1 0.0646 33 H 2.6899 2.4545 1.8247 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000374 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0474 0.7452 0.5610 C.ar 1 ****1 -0.0609 2 C2 -3.3073 -0.5552 0.1294 C.ar 1 ****1 -0.0597 3 C3 -2.2607 -1.3681 -0.3166 C.ar 1 ****1 -0.0355 4 C4 -0.9488 -0.8893 -0.3420 C.ar 1 ****1 0.0781 5 C5 -0.7017 0.4037 0.1042 C.ar 1 ****1 0.0649 6 C6 -1.7398 1.2271 0.5569 C.ar 1 ****1 -0.0474 7 N1 0.0646 -1.7109 -0.8429 N.ar 1 ****1 -0.2338 8 C7 1.2800 -1.2629 -0.8665 C.ar 1 ****1 0.1101 9 N2 1.6487 -0.0162 -0.3962 N.ar 1 ****1 -0.2919 10 C8 0.6902 0.8731 0.0865 C.ar 1 ****1 0.2621 11 O1 0.9448 2.0021 0.5104 O.2 1 ****1 -0.2669 12 C9 2.3315 -2.1661 -1.4680 C.3 1 ****1 -0.0062 13 C10 3.0415 0.4449 -0.3612 C.3 1 ****1 0.0555 14 C11 3.7855 0.0713 0.9037 C.ar 1 ****1 0.0075 15 C12 3.1924 0.1183 2.1752 C.ar 1 ****1 -0.0541 16 C13 3.9291 -0.1913 3.3224 C.ar 1 ****1 -0.0613 17 C14 5.2754 -0.5335 3.2202 C.ar 1 ****1 -0.0590 18 C15 5.8880 -0.5542 1.9700 C.ar 1 ****1 -0.0261 19 C16 5.1456 -0.2480 0.8311 C.ar 1 ****1 0.1283 20 F1 5.7647 -0.2574 -0.3585 F 1 ****1 -0.2051 21 H -3.8206 1.3485 0.8823 H 1 ****1 0.0618 22 H -4.2734 -0.9180 0.1391 H 1 ****1 0.0618 23 H -2.4595 -2.3311 -0.6299 H 1 ****1 0.0639 24 H -1.5379 2.1844 0.8853 H 1 ****1 0.0626 25 H 1.8780 -3.0842 -1.7783 H 1 ****1 0.0307 26 H 3.0865 -2.3702 -0.7377 H 1 ****1 0.0307 27 H 2.7747 -1.6835 -2.3138 H 1 ****1 0.0307 28 H 3.0446 1.5112 -0.4502 H 1 ****1 0.0544 29 H 3.5469 -0.0392 -1.1705 H 1 ****1 0.0544 30 H 2.1994 0.3848 2.2644 H 1 ****1 0.0622 31 H 3.4738 -0.1662 4.2482 H 1 ****1 0.0618 32 H 5.8160 -0.7704 4.0668 H 1 ****1 0.0618 33 H 6.8880 -0.7953 1.8871 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 @MOLECULE DC-LH-0000375 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8943 1.3512 0.4899 C.ar 1 ****1 -0.0609 2 C2 -3.4049 0.0743 0.2619 C.ar 1 ****1 -0.0597 3 C3 -2.5436 -0.9738 -0.0765 C.ar 1 ****1 -0.0355 4 C4 -1.1671 -0.7570 -0.1903 C.ar 1 ****1 0.0781 5 C5 -0.6716 0.5201 0.0330 C.ar 1 ****1 0.0649 6 C6 -1.5205 1.5804 0.3760 C.ar 1 ****1 -0.0474 7 N1 -0.3380 -1.8285 -0.5298 N.ar 1 ****1 -0.2338 8 C7 0.9360 -1.6244 -0.6513 C.ar 1 ****1 0.1101 9 N2 1.5392 -0.3908 -0.4791 N.ar 1 ****1 -0.2920 10 C8 0.7778 0.7271 -0.1334 C.ar 1 ****1 0.2621 11 O1 1.2350 1.8536 0.0270 O.2 1 ****1 -0.2669 12 C9 1.7811 -2.8140 -1.0335 C.3 1 ****1 -0.0062 13 C10 2.9682 -0.1610 -0.7281 C.3 1 ****1 0.0528 14 C11 3.8550 -0.3976 0.4797 C.ar 1 ****1 -0.0274 15 C12 3.7053 0.3730 1.6407 C.ar 1 ****1 -0.0534 16 C13 4.5188 0.1624 2.7585 C.ar 1 ****1 -0.0196 17 C14 5.5147 -0.8102 2.7278 C.ar 1 ****1 0.1201 18 C15 5.6835 -1.5750 1.5735 C.ar 1 ****1 -0.0196 19 C16 4.8724 -1.3629 0.4530 C.ar 1 ****1 -0.0534 20 O2 6.3450 -1.1204 3.7697 O.3 1 ****1 -0.4951 21 C17 6.6061 -0.0601 4.6840 C.3 1 ****1 0.0788 22 H -3.5289 2.1250 0.7419 H 1 ****1 0.0618 23 H -4.4192 -0.0975 0.3429 H 1 ****1 0.0618 24 H -2.9277 -1.9169 -0.2439 H 1 ****1 0.0639 25 H -1.1345 2.5228 0.5433 H 1 ****1 0.0626 26 H 1.1585 -3.6795 -1.1241 H 1 ****1 0.0307 27 H 2.5201 -2.9838 -0.2785 H 1 ****1 0.0307 28 H 2.2641 -2.6226 -1.9688 H 1 ****1 0.0307 29 H 3.0950 0.8533 -1.0441 H 1 ****1 0.0543 30 H 3.2683 -0.8677 -1.4733 H 1 ****1 0.0543 31 H 2.9822 1.1086 1.6712 H 1 ****1 0.0622 32 H 4.3805 0.7299 3.6092 H 1 ****1 0.0654 33 H 6.4134 -2.3041 1.5456 H 1 ****1 0.0654 34 H 5.0242 -1.9219 -0.4011 H 1 ****1 0.0622 35 H 7.2618 -0.4074 5.4550 H 1 ****1 0.0660 36 H 5.6862 0.2696 5.1198 H 1 ****1 0.0660 37 H 7.0665 0.7539 4.1641 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 9 13 1 13 10 5 ar 14 10 11 2 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 12 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 18 33 1 36 19 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE DC-LH-0000376 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9707 -0.8102 0.1383 C.ar 1 ****1 0.0418 2 C2 -3.1370 0.5345 -0.1904 C.ar 1 ****1 -0.0413 3 C3 -2.0151 1.3359 -0.4194 C.ar 1 ****1 -0.0341 4 C4 -0.7285 0.7996 -0.3243 C.ar 1 ****1 0.0782 5 C5 -0.5822 -0.5451 -0.0019 C.ar 1 ****1 0.0663 6 C6 -1.6958 -1.3598 0.2349 C.ar 1 ****1 -0.0290 7 N1 0.3665 1.6295 -0.5627 N.ar 1 ****1 -0.2338 8 C7 1.5613 1.1376 -0.4673 C.ar 1 ****1 0.1101 9 N2 1.8289 -0.1808 -0.1493 N.ar 1 ****1 -0.2920 10 C8 0.7860 -1.0822 0.0655 C.ar 1 ****1 0.2621 11 O1 0.9369 -2.2832 0.2861 O.2 1 ****1 -0.2669 12 C9 2.7040 2.0861 -0.7412 C.3 1 ****1 -0.0062 13 C10 3.1906 -0.7237 -0.0663 C.3 1 ****1 0.0528 14 C11 3.8046 -0.5932 1.3132 C.ar 1 ****1 -0.0276 15 C12 4.8554 0.3028 1.5541 C.ar 1 ****1 -0.0566 16 C13 5.3994 0.4391 2.8347 C.ar 1 ****1 -0.0585 17 C14 4.9078 -0.3212 3.9003 C.ar 1 ****1 -0.0504 18 C15 3.8944 -1.2517 3.6555 C.ar 1 ****1 -0.0585 19 C16 3.3464 -1.3832 2.3769 C.ar 1 ****1 -0.0566 20 C17 5.4967 -0.1745 5.2717 C.3 1 ****1 -0.0397 21 Cl1 -4.3518 -1.7952 0.4215 Cl 1 ****1 -0.0835 22 H -4.0846 0.9365 -0.2644 H 1 ****1 0.0633 23 H -2.1380 2.3317 -0.6607 H 1 ****1 0.0639 24 H -1.5728 -2.3552 0.4780 H 1 ****1 0.0640 25 H 2.3152 3.0566 -0.9688 H 1 ****1 0.0307 26 H 3.2745 1.7266 -1.5720 H 1 ****1 0.0307 27 H 3.3319 2.1470 0.1230 H 1 ****1 0.0307 28 H 3.8088 -0.1987 -0.7642 H 1 ****1 0.0543 29 H 3.1294 -1.7685 -0.2886 H 1 ****1 0.0543 30 H 5.2317 0.8683 0.7772 H 1 ****1 0.0621 31 H 6.1702 1.1064 2.9949 H 1 ****1 0.0620 32 H 3.5482 -1.8462 4.4247 H 1 ****1 0.0620 33 H 2.5945 -2.0709 2.2134 H 1 ****1 0.0621 34 H 6.2523 0.5829 5.2563 H 1 ****1 0.0278 35 H 5.9300 -1.1046 5.5751 H 1 ****1 0.0278 36 H 4.7278 0.1028 5.9622 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 19 ar 23 19 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 20 36 1 @MOLECULE DC-LH-0000377 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6615 -1.1208 0.2271 C.ar 1 ****1 0.0418 2 C2 -2.9375 0.2362 0.0646 C.ar 1 ****1 -0.0413 3 C3 -1.8876 1.1404 -0.1228 C.ar 1 ****1 -0.0341 4 C4 -0.5634 0.6956 -0.1516 C.ar 1 ****1 0.0782 5 C5 -0.3090 -0.6627 0.0070 C.ar 1 ****1 0.0663 6 C6 -1.3487 -1.5801 0.2007 C.ar 1 ****1 -0.0290 7 N1 0.4588 1.6253 -0.3471 N.ar 1 ****1 -0.2338 8 C7 1.6864 1.2116 -0.3840 C.ar 1 ****1 0.1101 9 N2 2.0563 -0.1136 -0.2440 N.ar 1 ****1 -0.2920 10 C8 1.0922 -1.1015 -0.0556 C.ar 1 ****1 0.2621 11 O1 1.3388 -2.3038 0.0510 O.2 1 ****1 -0.2669 12 C9 2.7524 2.2584 -0.6083 C.3 1 ****1 -0.0062 13 C10 3.4519 -0.5636 -0.3199 C.3 1 ****1 0.0528 14 C11 4.1847 -0.4796 1.0045 C.ar 1 ****1 -0.0276 15 C12 5.3644 0.2718 1.1257 C.ar 1 ****1 -0.0569 16 C13 6.0249 0.3668 2.3536 C.ar 1 ****1 -0.0614 17 C14 5.5236 -0.2972 3.4709 C.ar 1 ****1 -0.0617 18 C15 4.3715 -1.0697 3.3586 C.ar 1 ****1 -0.0614 19 C16 3.7129 -1.1682 2.1322 C.ar 1 ****1 -0.0569 20 Cl1 -3.9531 -2.2334 0.4547 Cl 1 ****1 -0.0835 21 H -3.9132 0.5720 0.0827 H 1 ****1 0.0633 22 H -2.0925 2.1449 -0.2409 H 1 ****1 0.0639 23 H -1.1438 -2.5842 0.3223 H 1 ****1 0.0640 24 H 2.2941 3.2215 -0.6942 H 1 ****1 0.0307 25 H 3.2867 2.0362 -1.5083 H 1 ****1 0.0307 26 H 3.4313 2.2590 0.2187 H 1 ****1 0.0307 27 H 3.9668 0.0470 -1.0318 H 1 ****1 0.0543 28 H 3.4361 -1.5942 -0.6072 H 1 ****1 0.0543 29 H 5.7475 0.7585 0.3002 H 1 ****1 0.0621 30 H 6.8859 0.9302 2.4328 H 1 ****1 0.0618 31 H 6.0056 -0.2164 4.3799 H 1 ****1 0.0618 32 H 4.0038 -1.5700 4.1829 H 1 ****1 0.0618 33 H 2.8679 -1.7554 2.0538 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 12 24 1 27 12 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000378 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7205 -0.8723 0.3876 C.ar 1 ****1 0.0418 2 C2 -2.9188 0.4185 -0.1004 C.ar 1 ****1 -0.0413 3 C3 -1.8192 1.1937 -0.4813 C.ar 1 ****1 -0.0341 4 C4 -0.5223 0.6847 -0.3787 C.ar 1 ****1 0.0782 5 C5 -0.3459 -0.6064 0.1071 C.ar 1 ****1 0.0663 6 C6 -1.4356 -1.3941 0.4959 C.ar 1 ****1 -0.0290 7 N1 0.5520 1.4842 -0.7720 N.ar 1 ****1 -0.2338 8 C7 1.7567 1.0225 -0.6505 C.ar 1 ****1 0.1101 9 N2 2.0511 -0.2350 -0.1569 N.ar 1 ****1 -0.2919 10 C8 1.0301 -1.1146 0.2000 C.ar 1 ****1 0.2621 11 O1 1.2096 -2.2694 0.5830 O.2 1 ****1 -0.2669 12 C9 2.8829 1.9233 -1.1006 C.3 1 ****1 -0.0062 13 C10 3.4246 -0.7304 -0.0072 C.3 1 ****1 0.0555 14 C11 4.0427 -0.3843 1.3292 C.ar 1 ****1 0.0075 15 C12 3.4787 -0.8254 2.5367 C.ar 1 ****1 -0.0541 16 C13 4.0753 -0.5129 3.7613 C.ar 1 ****1 -0.0613 17 C14 5.2514 0.2334 3.7977 C.ar 1 ****1 -0.0590 18 C15 5.8340 0.6619 2.6074 C.ar 1 ****1 -0.0261 19 C16 5.2317 0.3485 1.3909 C.ar 1 ****1 0.1283 20 Cl1 -4.0729 -1.8254 0.8567 Cl 1 ****1 -0.0835 21 F1 5.8173 0.7669 0.2595 F 1 ****1 -0.2051 22 H -3.8741 0.8007 -0.1803 H 1 ****1 0.0633 23 H -1.9668 2.1496 -0.8411 H 1 ****1 0.0639 24 H -1.2878 -2.3491 0.8581 H 1 ****1 0.0640 25 H 2.4798 2.8504 -1.4511 H 1 ****1 0.0307 26 H 3.4252 1.4485 -1.8914 H 1 ****1 0.0307 27 H 3.5416 2.1091 -0.2780 H 1 ****1 0.0307 28 H 4.0265 -0.3017 -0.7810 H 1 ****1 0.0544 29 H 3.3855 -1.7977 -0.0715 H 1 ****1 0.0544 30 H 2.6131 -1.3871 2.5199 H 1 ****1 0.0622 31 H 3.6435 -0.8358 4.6412 H 1 ****1 0.0618 32 H 5.6888 0.4676 4.7026 H 1 ****1 0.0618 33 H 6.7085 1.2094 2.6265 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 19 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 @MOLECULE DC-LH-0000379 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6231 -1.0034 0.1198 C.ar 1 ****1 0.0418 2 C2 -2.8267 0.3728 0.0272 C.ar 1 ****1 -0.0413 3 C3 -1.7307 1.2275 -0.1177 C.ar 1 ****1 -0.0341 4 C4 -0.4328 0.7140 -0.1684 C.ar 1 ****1 0.0782 5 C5 -0.2477 -0.6606 -0.0637 C.ar 1 ****1 0.0663 6 C6 -1.3355 -1.5303 0.0776 C.ar 1 ****1 -0.0290 7 N1 0.6338 1.5960 -0.3401 N.ar 1 ****1 -0.2338 8 C7 1.8417 1.1289 -0.3432 C.ar 1 ****1 0.1101 9 N2 2.1493 -0.2093 -0.1865 N.ar 1 ****1 -0.2920 10 C8 1.1348 -1.1624 -0.0960 C.ar 1 ****1 0.2621 11 O1 1.3258 -2.3767 -0.0388 O.2 1 ****1 -0.2669 12 C9 2.9532 2.1263 -0.5672 C.3 1 ****1 -0.0062 13 C10 3.5281 -0.7087 -0.1199 C.3 1 ****1 0.0528 14 C11 4.0983 -0.6817 1.2873 C.ar 1 ****1 -0.0262 15 C12 3.5119 -1.4338 2.3186 C.ar 1 ****1 -0.0568 16 C13 4.0228 -1.3939 3.6182 C.ar 1 ****1 -0.0601 17 C14 5.1403 -0.6136 3.9043 C.ar 1 ****1 -0.0434 18 C15 5.7508 0.1108 2.8842 C.ar 1 ****1 0.0413 19 C16 5.2422 0.0766 1.5833 C.ar 1 ****1 -0.0385 20 Cl1 -3.9738 -2.0548 0.2862 Cl 1 ****1 -0.0835 21 Cl2 7.1443 1.0601 3.2298 Cl 1 ****1 -0.0835 22 H -3.7831 0.7587 0.0655 H 1 ****1 0.0633 23 H -1.8814 2.2460 -0.1878 H 1 ****1 0.0639 24 H -1.1846 -2.5487 0.1496 H 1 ****1 0.0640 25 H 2.5375 3.1072 -0.6668 H 1 ****1 0.0307 26 H 3.4859 1.8723 -1.4597 H 1 ****1 0.0307 27 H 3.6238 2.1062 0.2663 H 1 ****1 0.0307 28 H 4.1427 -0.0996 -0.7492 H 1 ****1 0.0543 29 H 3.5164 -1.7289 -0.4423 H 1 ****1 0.0543 30 H 2.6912 -2.0248 2.1132 H 1 ****1 0.0621 31 H 3.5719 -1.9430 4.3666 H 1 ****1 0.0618 32 H 5.5131 -0.5726 4.8657 H 1 ****1 0.0632 33 H 5.7103 0.6120 0.8355 H 1 ****1 0.0635 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 18 21 1 23 19 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 19 33 1 @MOLECULE DC-LH-0000380 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6499 -1.1133 0.1325 C.ar 1 ****1 0.0418 2 C2 -2.9507 0.2449 0.0428 C.ar 1 ****1 -0.0413 3 C3 -1.9170 1.1783 -0.0805 C.ar 1 ****1 -0.0341 4 C4 -0.5845 0.7607 -0.1202 C.ar 1 ****1 0.0782 5 C5 -0.3055 -0.5986 -0.0351 C.ar 1 ****1 0.0663 6 C6 -1.3279 -1.5455 0.0966 C.ar 1 ****1 -0.0290 7 N1 0.4211 1.7188 -0.2548 N.ar 1 ****1 -0.2338 8 C7 1.6568 1.3320 -0.3091 C.ar 1 ****1 0.1101 9 N2 2.0513 0.0100 -0.2352 N.ar 1 ****1 -0.2920 10 C8 1.1049 -1.0091 -0.1085 C.ar 1 ****1 0.2621 11 O1 1.3746 -2.2045 -0.0610 O.2 1 ****1 -0.2669 12 C9 2.6992 2.4159 -0.4601 C.3 1 ****1 -0.0062 13 C10 3.4533 -0.4145 -0.3121 C.3 1 ****1 0.0528 14 C11 4.1614 -0.3970 1.0292 C.ar 1 ****1 -0.0275 15 C12 5.3171 0.3777 1.2174 C.ar 1 ****1 -0.0555 16 C13 5.9707 0.3928 2.4537 C.ar 1 ****1 -0.0431 17 C14 5.4796 -0.3725 3.5088 C.ar 1 ****1 0.0410 18 C15 4.3464 -1.1602 3.3358 C.ar 1 ****1 -0.0431 19 C16 3.6964 -1.1782 2.0997 C.ar 1 ****1 -0.0555 20 Cl1 -3.9215 -2.2618 0.2790 Cl 1 ****1 -0.0835 21 Cl2 6.2738 -0.3403 5.0342 Cl 1 ****1 -0.0835 22 H -3.9330 0.5604 0.0673 H 1 ****1 0.0633 23 H -2.1402 2.1840 -0.1428 H 1 ****1 0.0639 24 H -1.1041 -2.5506 0.1661 H 1 ****1 0.0640 25 H 2.2178 3.3706 -0.5005 H 1 ****1 0.0307 26 H 3.2514 2.2564 -1.3626 H 1 ****1 0.0307 27 H 3.3665 2.3880 0.3759 H 1 ****1 0.0307 28 H 3.9711 0.2440 -0.9779 H 1 ****1 0.0543 29 H 3.4587 -1.4265 -0.6595 H 1 ****1 0.0543 30 H 5.6878 0.9412 0.4362 H 1 ****1 0.0621 31 H 6.8159 0.9703 2.5842 H 1 ****1 0.0632 32 H 3.9870 -1.7293 4.1181 H 1 ****1 0.0632 33 H 2.8632 -1.7736 1.9712 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 21 1 22 18 19 ar 23 19 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000381 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7359 -0.9598 0.2440 C.ar 1 ****1 0.0418 2 C2 -2.9474 0.3975 0.0063 C.ar 1 ****1 -0.0413 3 C3 -1.8614 1.2258 -0.2851 C.ar 1 ****1 -0.0341 4 C4 -0.5665 0.7048 -0.3365 C.ar 1 ****1 0.0782 5 C5 -0.3706 -0.6487 -0.0860 C.ar 1 ****1 0.0663 6 C6 -1.4497 -1.4931 0.2011 C.ar 1 ****1 -0.0290 7 N1 0.4852 1.5612 -0.6570 N.ar 1 ****1 -0.2338 8 C7 1.6914 1.0918 -0.6885 C.ar 1 ****1 0.1101 9 N2 2.0151 -0.2225 -0.4124 N.ar 1 ****1 -0.2920 10 C8 1.0126 -1.1575 -0.1366 C.ar 1 ****1 0.2621 11 O1 1.2086 -2.3539 0.0463 O.2 1 ****1 -0.2669 12 C9 2.7745 2.0730 -1.0650 C.3 1 ****1 -0.0062 13 C10 3.3931 -0.7271 -0.4247 C.3 1 ****1 0.0528 14 C11 4.0734 -0.6409 0.9266 C.ar 1 ****1 -0.0274 15 C12 3.8979 -1.6663 1.8642 C.ar 1 ****1 -0.0534 16 C13 4.5184 -1.6103 3.1155 C.ar 1 ****1 -0.0196 17 C14 5.3142 -0.5191 3.4604 C.ar 1 ****1 0.1201 18 C15 5.4927 0.5084 2.5352 C.ar 1 ****1 -0.0196 19 C16 4.8924 0.4416 1.2742 C.ar 1 ****1 -0.0534 20 Cl1 -4.0761 -1.9800 0.5922 Cl 1 ****1 -0.0835 21 O2 5.9674 -0.3514 4.6507 O.3 1 ****1 -0.4951 22 C17 5.8171 -1.4016 5.5992 C.3 1 ****1 0.0788 23 H -3.9017 0.7883 0.0455 H 1 ****1 0.0633 24 H -2.0169 2.2302 -0.4638 H 1 ****1 0.0639 25 H -1.2944 -2.4977 0.3787 H 1 ****1 0.0640 26 H 2.3392 3.0344 -1.2415 H 1 ****1 0.0307 27 H 3.2678 1.7364 -1.9529 H 1 ****1 0.0307 28 H 3.4845 2.1438 -0.2676 H 1 ****1 0.0307 29 H 3.9593 -0.1524 -1.1276 H 1 ****1 0.0543 30 H 3.3500 -1.7620 -0.6932 H 1 ****1 0.0543 31 H 3.3019 -2.4750 1.6279 H 1 ****1 0.0622 32 H 4.3865 -2.3817 3.7883 H 1 ****1 0.0654 33 H 6.0729 1.3251 2.7831 H 1 ****1 0.0654 34 H 5.0543 1.1984 0.5915 H 1 ****1 0.0622 35 H 6.3677 -1.1634 6.4852 H 1 ****1 0.0660 36 H 6.1891 -2.3143 5.1827 H 1 ****1 0.0660 37 H 4.7816 -1.5166 5.8428 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 21 1 22 18 19 ar 23 19 14 ar 24 21 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 12 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 18 33 1 36 19 34 1 37 22 35 1 38 22 36 1 39 22 37 1 @MOLECULE DC-LH-0000382 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6722 -0.9838 0.1727 C.ar 1 ****1 0.0418 2 C2 -2.8919 0.3729 -0.0621 C.ar 1 ****1 -0.0413 3 C3 -1.8052 1.2244 -0.2842 C.ar 1 ****1 -0.0341 4 C4 -0.4999 0.7272 -0.2717 C.ar 1 ****1 0.0782 5 C5 -0.3016 -0.6285 -0.0317 C.ar 1 ****1 0.0663 6 C6 -1.3785 -1.4946 0.1907 C.ar 1 ****1 -0.0290 7 N1 0.5611 1.6026 -0.5082 N.ar 1 ****1 -0.2338 8 C7 1.7737 1.1498 -0.4494 C.ar 1 ****1 0.1101 9 N2 2.0899 -0.1676 -0.1755 N.ar 1 ****1 -0.2920 10 C8 1.0839 -1.1181 -0.0095 C.ar 1 ****1 0.2621 11 O1 1.2842 -2.3210 0.1523 O.2 1 ****1 -0.2669 12 C9 2.8841 2.1342 -0.7322 C.3 1 ****1 -0.0062 13 C10 3.4694 -0.6536 -0.0753 C.3 1 ****1 0.0528 14 C11 4.0467 -0.5309 1.3246 C.ar 1 ****1 -0.0274 15 C12 5.1836 0.2613 1.5579 C.ar 1 ****1 -0.0542 16 C13 5.7297 0.3625 2.8396 C.ar 1 ****1 -0.0261 17 C14 5.1481 -0.3330 3.8917 C.ar 1 ****1 0.1234 18 C15 4.0340 -1.1342 3.6853 C.ar 1 ****1 -0.0261 19 C16 3.4875 -1.2375 2.4043 C.ar 1 ****1 -0.0542 20 Cl1 -4.0088 -2.0314 0.4431 Cl 1 ****1 -0.0835 21 F1 5.6751 -0.2359 5.1191 F 1 ****1 -0.2055 22 H -3.8535 0.7474 -0.0721 H 1 ****1 0.0633 23 H -1.9689 2.2283 -0.4586 H 1 ****1 0.0639 24 H -1.2149 -2.4984 0.3655 H 1 ****1 0.0640 25 H 2.4648 3.1001 -0.9221 H 1 ****1 0.0307 26 H 3.4377 1.8109 -1.5889 H 1 ****1 0.0307 27 H 3.5365 2.1887 0.1142 H 1 ****1 0.0307 28 H 4.0797 -0.0855 -0.7458 H 1 ****1 0.0543 29 H 3.4590 -1.6940 -0.3250 H 1 ****1 0.0543 30 H 5.6193 0.7732 0.7748 H 1 ****1 0.0622 31 H 6.5613 0.9511 3.0039 H 1 ****1 0.0646 32 H 3.6123 -1.6503 4.4732 H 1 ****1 0.0646 33 H 2.6637 -1.8393 2.2482 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 21 1 22 18 19 ar 23 19 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000383 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6794 -1.0164 0.0863 C.ar 1 ****1 0.0418 2 C2 -2.9530 0.3459 -0.0304 C.ar 1 ****1 -0.0413 3 C3 -1.9057 1.2487 -0.2321 C.ar 1 ****1 -0.0341 4 C4 -0.5863 0.7976 -0.3102 C.ar 1 ****1 0.0782 5 C5 -0.3331 -0.5652 -0.1985 C.ar 1 ****1 0.0663 6 C6 -1.3712 -1.4832 -0.0026 C.ar 1 ****1 -0.0290 7 N1 0.4353 1.7310 -0.4818 N.ar 1 ****1 -0.2338 8 C7 1.6655 1.3257 -0.4651 C.ar 1 ****1 0.1101 9 N2 2.0377 0.0030 -0.3200 N.ar 1 ****1 -0.2920 10 C8 1.0705 -1.0024 -0.2627 C.ar 1 ****1 0.2621 11 O1 1.3165 -2.2049 -0.2610 O.2 1 ****1 -0.2669 12 C9 2.7263 2.3872 -0.6303 C.3 1 ****1 -0.0062 13 C10 3.4358 -0.4324 -0.2190 C.3 1 ****1 0.0528 14 C11 3.9197 -0.4650 1.2189 C.ar 1 ****1 -0.0249 15 C12 3.5019 -1.4845 2.0919 C.ar 1 ****1 -0.0567 16 C13 3.8901 -1.4860 3.4349 C.ar 1 ****1 -0.0587 17 C14 4.7063 -0.4698 3.9234 C.ar 1 ****1 -0.0264 18 C15 5.1439 0.5250 3.0595 C.ar 1 ****1 0.1237 19 C16 4.7697 0.5312 1.7185 C.ar 1 ****1 -0.0216 20 Cl1 -3.9671 -2.1242 0.3546 Cl 1 ****1 -0.0835 21 F1 5.9343 1.5017 3.5238 F 1 ****1 -0.2055 22 H -3.9254 0.6861 0.0321 H 1 ****1 0.0633 23 H -2.1087 2.2564 -0.3240 H 1 ****1 0.0639 24 H -1.1695 -2.4923 0.0750 H 1 ****1 0.0640 25 H 2.2599 3.3452 -0.7283 H 1 ****1 0.0307 26 H 3.3042 2.1805 -1.5068 H 1 ****1 0.0307 27 H 3.3665 2.3882 0.2270 H 1 ****1 0.0307 28 H 4.0496 0.2456 -0.7745 H 1 ****1 0.0543 29 H 3.5015 -1.4254 -0.6119 H 1 ****1 0.0543 30 H 2.8995 -2.2431 1.7361 H 1 ****1 0.0621 31 H 3.5719 -2.2400 4.0636 H 1 ****1 0.0619 32 H 4.9832 -0.4559 4.9174 H 1 ****1 0.0646 33 H 5.1192 1.2717 1.0903 H 1 ****1 0.0649 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 12 1 12 9 10 ar 13 9 13 1 14 10 5 ar 15 10 11 2 16 13 14 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 18 21 1 23 19 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 19 33 1 @MOLECULE DC-LH-0000384 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6941 0.1291 -0.0668 C.ar 1 ****1 -0.0610 2 C2 -2.4858 -1.2380 -0.1235 C.ar 1 ****1 -0.0597 3 C3 -1.1818 -1.7353 -0.0992 C.ar 1 ****1 -0.0356 4 C4 -0.0810 -0.8998 0.0174 C.ar 1 ****1 0.0763 5 C5 -0.2757 0.4893 0.1342 C.ar 1 ****1 0.0404 6 C6 -1.6002 0.9908 0.0435 C.ar 1 ****1 -0.0493 7 N1 1.1202 -1.4700 -0.0069 N.ar 1 ****1 -0.2322 8 C7 2.1867 -0.6692 0.0891 C.ar 1 ****1 0.1287 9 N2 2.1302 0.6629 0.2487 N.ar 1 ****1 -0.2169 10 C8 0.9076 1.2346 0.2964 C.ar 1 ****1 0.1342 11 N3 0.9635 2.6339 0.4260 N.pl3 1 ****1 -0.2989 12 C9 3.5328 -1.3096 -0.0422 C.3 1 ****1 -0.0045 13 C10 0.2307 3.5574 1.2025 C.ar 1 ****1 0.0324 14 C11 0.3072 4.9135 0.8411 C.ar 1 ****1 -0.0405 15 C12 -0.3690 5.9003 1.5636 C.ar 1 ****1 -0.0600 16 C13 -1.1300 5.5448 2.6715 C.ar 1 ****1 -0.0616 17 C14 -1.1957 4.2077 3.0619 C.ar 1 ****1 -0.0600 18 C15 -0.5100 3.2207 2.3385 C.ar 1 ****1 -0.0405 19 H -3.6525 0.5098 -0.1058 H 1 ****1 0.0618 20 H -3.2880 -1.8845 -0.1832 H 1 ****1 0.0618 21 H -1.0325 -2.7540 -0.1700 H 1 ****1 0.0639 22 H -1.7580 2.0105 0.0593 H 1 ****1 0.0625 23 H 1.6522 3.0539 -0.1384 H 1 ****1 0.1536 24 H 3.4150 -2.3663 -0.1621 H 1 ****1 0.0308 25 H 4.1089 -1.1125 0.8377 H 1 ****1 0.0308 26 H 4.0372 -0.9078 -0.8960 H 1 ****1 0.0308 27 H 0.8754 5.1866 0.0240 H 1 ****1 0.0636 28 H -0.3037 6.8892 1.2758 H 1 ****1 0.0618 29 H -1.6432 6.2662 3.2019 H 1 ****1 0.0618 30 H -1.7529 3.9424 3.8890 H 1 ****1 0.0618 31 H -0.5530 2.2372 2.6480 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 11 23 1 26 12 24 1 27 12 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000385 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1962 0.0790 -0.4313 C.ar 1 ****1 -0.0610 2 C2 -2.0425 -1.2965 -0.3380 C.ar 1 ****1 -0.0597 3 C3 -0.7612 -1.8410 -0.2309 C.ar 1 ****1 -0.0356 4 C4 0.3792 -1.0468 -0.2080 C.ar 1 ****1 0.0763 5 C5 0.2375 0.3473 -0.2787 C.ar 1 ****1 0.0404 6 C6 -1.0675 0.8993 -0.4022 C.ar 1 ****1 -0.0493 7 N1 1.5649 -1.6556 -0.1267 N.ar 1 ****1 -0.2322 8 C7 2.6532 -0.8763 -0.1107 C.ar 1 ****1 0.1287 9 N2 2.6350 0.4592 -0.1375 N.ar 1 ****1 -0.2169 10 C8 1.4448 1.0757 -0.2177 C.ar 1 ****1 0.1342 11 N3 1.4214 2.4969 -0.2581 N.pl3 1 ****1 -0.2989 12 C9 3.9997 -1.5249 -0.0943 C.3 1 ****1 -0.0045 13 C10 2.5327 3.3769 -0.2647 C.ar 1 ****1 0.0324 14 C11 2.3852 4.6534 0.2978 C.ar 1 ****1 -0.0397 15 C12 3.4272 5.5847 0.2660 C.ar 1 ****1 -0.0460 16 C13 4.6438 5.2651 -0.3546 C.ar 1 ****1 0.0591 17 C14 4.7970 4.0058 -0.9397 C.ar 1 ****1 -0.0460 18 C15 3.7494 3.0777 -0.8979 C.ar 1 ****1 -0.0397 19 C16 5.7483 6.2612 -0.4786 C.2 1 ****1 0.3389 20 O1 6.6175 6.2233 -1.3243 O.2 1 ****1 -0.2450 21 O2 5.5950 7.1900 0.5035 O.3 1 ****1 -0.4645 22 C17 6.5079 8.2865 0.4325 C.3 1 ****1 0.0820 23 H -3.1375 0.4924 -0.5216 H 1 ****1 0.0618 24 H -2.8698 -1.9133 -0.3476 H 1 ****1 0.0618 25 H -0.6576 -2.8658 -0.1668 H 1 ****1 0.0639 26 H -1.1816 1.9226 -0.4714 H 1 ****1 0.0625 27 H 0.5317 2.9177 -0.2846 H 1 ****1 0.1536 28 H 3.8832 -2.5883 -0.0733 H 1 ****1 0.0308 29 H 4.5378 -1.2078 0.7745 H 1 ****1 0.0308 30 H 4.5422 -1.2428 -0.9724 H 1 ****1 0.0308 31 H 1.4905 4.9098 0.7436 H 1 ****1 0.0636 32 H 3.3007 6.5118 0.7012 H 1 ****1 0.0626 33 H 5.6848 3.7589 -1.4042 H 1 ****1 0.0626 34 H 3.8743 2.1545 -1.3417 H 1 ****1 0.0636 35 H 6.3158 8.9633 1.2387 H 1 ****1 0.0661 36 H 6.3809 8.7966 -0.4994 H 1 ****1 0.0661 37 H 7.5109 7.9208 0.5051 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 19 20 2 23 19 21 1 24 21 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 12 28 1 31 12 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 17 33 1 36 18 34 1 37 22 35 1 38 22 36 1 39 22 37 1 @MOLECULE DC-LH-0000386 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7201 0.1295 -0.1241 C.ar 1 ****1 -0.0610 2 C2 -2.5039 -1.2395 -0.1551 C.ar 1 ****1 -0.0597 3 C3 -1.1975 -1.7340 -0.1066 C.ar 1 ****1 -0.0356 4 C4 -0.0932 -0.8952 -0.0121 C.ar 1 ****1 0.0763 5 C5 -0.3010 0.4864 0.0557 C.ar 1 ****1 0.0404 6 C6 -1.6284 0.9879 -0.0278 C.ar 1 ****1 -0.0493 7 N1 1.1245 -1.4464 0.0007 N.ar 1 ****1 -0.2322 8 C7 2.1798 -0.6213 0.0716 C.ar 1 ****1 0.1287 9 N2 2.1044 0.7145 0.1713 N.ar 1 ****1 -0.2169 10 C8 0.8718 1.2548 0.1864 C.ar 1 ****1 0.1342 11 N3 0.8543 2.6632 0.3102 N.pl3 1 ****1 -0.2988 12 C9 3.5437 -1.2347 0.0036 C.3 1 ****1 -0.0045 13 C10 0.0912 3.4083 1.2395 C.ar 1 ****1 0.0339 14 C11 -0.2875 4.7133 0.8959 C.ar 1 ****1 -0.0194 15 C12 -1.0529 5.4803 1.7758 C.ar 1 ****1 0.0778 16 C13 -1.4073 4.9628 3.0186 C.ar 1 ****1 0.1417 17 C14 -0.9899 3.6916 3.3981 C.ar 1 ****1 -0.0232 18 C15 -0.2305 2.9205 2.5147 C.ar 1 ****1 -0.0377 19 Cl1 -1.5632 7.0546 1.3014 Cl 1 ****1 -0.0805 20 F1 -2.1533 5.6782 3.8731 F 1 ****1 -0.2040 21 H -3.6790 0.5078 -0.1720 H 1 ****1 0.0618 22 H -3.3031 -1.8899 -0.2135 H 1 ****1 0.0618 23 H -1.0481 -2.7545 -0.1422 H 1 ****1 0.0639 24 H -1.7858 2.0077 -0.0168 H 1 ****1 0.0625 25 H 1.4265 3.1728 -0.3080 H 1 ****1 0.1536 26 H 3.4531 -2.2981 -0.0732 H 1 ****1 0.0308 27 H 4.0910 -0.9864 0.8889 H 1 ****1 0.0308 28 H 4.0618 -0.8580 -0.8535 H 1 ****1 0.0308 29 H 0.0010 5.1091 -0.0124 H 1 ****1 0.0652 30 H -1.2399 3.3198 4.3278 H 1 ****1 0.0647 31 H 0.0962 1.9848 2.8025 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 12 28 1 31 14 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000387 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0375 -0.6769 -0.7104 C.ar 1 ****1 -0.0610 2 C2 -2.7154 -2.0099 -0.5068 C.ar 1 ****1 -0.0597 3 C3 -1.3891 -2.3701 -0.2530 C.ar 1 ****1 -0.0356 4 C4 -0.3678 -1.4282 -0.1905 C.ar 1 ****1 0.0763 5 C5 -0.6856 -0.0788 -0.3729 C.ar 1 ****1 0.0404 6 C6 -2.0313 0.2841 -0.6484 C.ar 1 ****1 -0.0493 7 N1 0.8798 -1.8568 0.0289 N.ar 1 ****1 -0.2322 8 C7 1.8555 -0.9363 0.0569 C.ar 1 ****1 0.1287 9 N2 1.6716 0.3836 -0.0927 N.ar 1 ****1 -0.2169 10 C8 0.4070 0.8036 -0.2841 C.ar 1 ****1 0.1342 11 N3 0.2700 2.2027 -0.4363 N.pl3 1 ****1 -0.2989 12 C9 3.2595 -1.4191 0.2478 C.3 1 ****1 -0.0045 13 C10 -0.5733 3.0324 0.3434 C.ar 1 ****1 0.0324 14 C11 -1.0677 4.2073 -0.2328 C.ar 1 ****1 -0.0403 15 C12 -1.8680 5.0835 0.5045 C.ar 1 ****1 -0.0571 16 C13 -2.1474 4.8235 1.8498 C.ar 1 ****1 -0.0503 17 C14 -1.6261 3.6663 2.4390 C.ar 1 ****1 -0.0571 18 C15 -0.8327 2.7862 1.6958 C.ar 1 ****1 -0.0403 19 C16 -3.0383 5.7432 2.6310 C.3 1 ****1 -0.0397 20 H -4.0122 -0.3997 -0.9058 H 1 ****1 0.0618 21 H -3.4514 -2.7325 -0.5424 H 1 ****1 0.0618 22 H -1.1605 -3.3659 -0.1074 H 1 ****1 0.0639 23 H -2.2672 1.2764 -0.8053 H 1 ****1 0.0625 24 H 0.8039 2.6354 -1.1412 H 1 ****1 0.1536 25 H 3.2592 -2.4839 0.3534 H 1 ****1 0.0308 26 H 3.6733 -0.9735 1.1282 H 1 ****1 0.0308 27 H 3.8495 -1.1451 -0.6017 H 1 ****1 0.0308 28 H -0.8384 4.4295 -1.2142 H 1 ****1 0.0636 29 H -2.2552 5.9272 0.0537 H 1 ****1 0.0621 30 H -1.8285 3.4606 3.4298 H 1 ****1 0.0621 31 H -0.4355 1.9483 2.1488 H 1 ****1 0.0636 32 H -3.3324 6.5653 2.0125 H 1 ****1 0.0278 33 H -2.5097 6.1111 3.4855 H 1 ****1 0.0278 34 H -3.9082 5.2095 2.9523 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000388 33 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1296 -0.9141 -0.4293 C.ar 1 ****1 -0.0610 2 C2 -2.6486 -2.0991 0.1032 C.ar 1 ****1 -0.0597 3 C3 -1.2751 -2.2580 0.3063 C.ar 1 ****1 -0.0356 4 C4 -0.3632 -1.2514 0.0072 C.ar 1 ****1 0.0763 5 C5 -0.8414 -0.0308 -0.4783 C.ar 1 ****1 0.0404 6 C6 -2.2347 0.1108 -0.7254 C.ar 1 ****1 -0.0493 7 N1 0.9380 -1.5036 0.1819 N.ar 1 ****1 -0.2322 8 C7 1.8052 -0.5343 -0.1452 C.ar 1 ****1 0.1287 9 N2 1.4625 0.6961 -0.5537 N.ar 1 ****1 -0.2169 10 C8 0.1475 0.9492 -0.6954 C.ar 1 ****1 0.1342 11 N3 -0.1452 2.2589 -1.1275 N.pl3 1 ****1 -0.2988 12 C9 3.2650 -0.8518 -0.0477 C.3 1 ****1 -0.0045 13 C10 -1.1404 3.1329 -0.6350 C.ar 1 ****1 0.0345 14 C11 -1.6636 4.0958 -1.5105 C.ar 1 ****1 -0.0140 15 C12 -2.6960 4.9589 -1.0915 C.ar 1 ****1 0.0799 16 C13 -3.1486 4.8739 0.2269 C.ar 1 ****1 0.0391 17 C14 -2.5912 3.9682 1.1421 C.ar 1 ****1 -0.0442 18 C15 -1.5785 3.1109 0.6920 C.ar 1 ****1 -0.0393 19 N4 -3.3366 5.9011 -1.8810 N.ar 1 ****1 -0.2473 20 C16 -4.2631 6.5061 -1.1742 C.ar 1 ****1 0.0659 21 S1 -4.4194 6.0152 0.4582 S.2 1 ****1 -0.0754 22 H -4.1393 -0.7923 -0.6046 H 1 ****1 0.0618 23 H -3.3009 -2.8603 0.3486 H 1 ****1 0.0618 24 H -0.9266 -3.1503 0.6903 H 1 ****1 0.0639 25 H -2.5895 0.9904 -1.1322 H 1 ****1 0.0625 26 H 0.4113 2.6068 -1.8614 H 1 ****1 0.1536 27 H 3.3891 -1.8602 0.2879 H 1 ****1 0.0308 28 H 3.7295 -0.1847 0.6481 H 1 ****1 0.0308 29 H 3.7199 -0.7375 -1.0094 H 1 ****1 0.0308 30 H -1.2895 4.1729 -2.4692 H 1 ****1 0.0658 31 H -2.9183 3.9344 2.1203 H 1 ****1 0.0630 32 H -1.1465 2.4485 1.3550 H 1 ****1 0.0636 33 H -4.8651 7.2389 -1.5812 H 1 ****1 0.0907 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 1 22 1 26 2 23 1 27 3 24 1 28 6 25 1 29 11 26 1 30 12 27 1 31 12 28 1 32 12 29 1 33 14 30 1 34 17 31 1 35 18 32 1 36 20 33 1 @MOLECULE DC-LH-0000389 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8895 -0.0384 -0.2876 C.ar 1 ****1 -0.0610 2 C2 -2.6957 -1.1442 0.5282 C.ar 1 ****1 -0.0597 3 C3 -1.3993 -1.5975 0.7830 C.ar 1 ****1 -0.0356 4 C4 -0.2821 -0.9714 0.2437 C.ar 1 ****1 0.0763 5 C5 -0.4659 0.1497 -0.5760 C.ar 1 ****1 0.0405 6 C6 -1.7843 0.6079 -0.8402 C.ar 1 ****1 -0.0493 7 N1 0.9212 -1.4805 0.5238 N.ar 1 ****1 -0.2322 8 C7 1.9838 -0.8786 -0.0261 C.ar 1 ****1 0.1287 9 N2 1.9267 0.2062 -0.8058 N.ar 1 ****1 -0.2169 10 C8 0.7149 0.7190 -1.0882 C.ar 1 ****1 0.1342 11 N3 0.6377 1.8412 -1.9536 N.pl3 1 ****1 -0.2977 12 C9 3.3393 -1.4485 0.2520 C.3 1 ****1 -0.0045 13 C10 1.6800 2.4046 -2.7353 C.ar 1 ****1 0.0510 14 C11 2.7139 1.6160 -3.2632 C.ar 1 ****1 -0.0377 15 C12 3.7241 2.1740 -4.0514 C.ar 1 ****1 -0.0415 16 C13 3.6914 3.5297 -4.3576 C.ar 1 ****1 0.0425 17 C14 2.6511 4.3304 -3.8970 C.ar 1 ****1 -0.0232 18 C15 1.6499 3.7660 -3.1004 C.ar 1 ****1 0.0635 19 Cl1 0.3673 4.7930 -2.5529 Cl 1 ****1 -0.0816 20 Cl2 4.9392 4.2146 -5.3231 Cl 1 ****1 -0.0835 21 H -3.8435 0.3029 -0.4836 H 1 ****1 0.0618 22 H -3.5057 -1.6294 0.9447 H 1 ****1 0.0618 23 H -1.2673 -2.4218 1.3897 H 1 ****1 0.0639 24 H -1.9259 1.4292 -1.4487 H 1 ****1 0.0625 25 H -0.2411 2.2800 -2.0194 H 1 ****1 0.1536 26 H 3.2426 -2.3071 0.8832 H 1 ****1 0.0308 27 H 3.9423 -0.7123 0.7412 H 1 ****1 0.0308 28 H 3.8022 -1.7337 -0.6696 H 1 ****1 0.0308 29 H 2.7285 0.6033 -3.0654 H 1 ****1 0.0637 30 H 4.4917 1.5817 -4.4050 H 1 ****1 0.0633 31 H 2.6185 5.3326 -4.1411 H 1 ****1 0.0647 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 13 ar 22 18 19 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 17 31 1 @MOLECULE DC-LH-0000390 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1138 -1.6190 -0.6558 C.ar 1 ****1 -0.0610 2 C2 -2.7096 -2.2020 0.5363 C.ar 1 ****1 -0.0597 3 C3 -1.3652 -2.1451 0.9141 C.ar 1 ****1 -0.0356 4 C4 -0.4059 -1.5126 0.1315 C.ar 1 ****1 0.0763 5 C5 -0.8080 -0.9012 -1.0611 C.ar 1 ****1 0.0405 6 C6 -2.1720 -0.9719 -1.4526 C.ar 1 ****1 -0.0493 7 N1 0.8626 -1.5175 0.5501 N.ar 1 ****1 -0.2322 8 C7 1.7716 -0.9173 -0.2324 C.ar 1 ****1 0.1287 9 N2 1.4963 -0.2777 -1.3773 N.ar 1 ****1 -0.2169 10 C8 0.2148 -0.2580 -1.7865 C.ar 1 ****1 0.1342 11 N3 -0.1276 0.4311 -2.9784 N.pl3 1 ****1 -0.2977 12 C9 3.1945 -0.9279 0.2309 C.3 1 ****1 -0.0045 13 C10 0.7104 0.9809 -3.9801 C.ar 1 ****1 0.0510 14 C11 1.9698 0.4492 -4.2799 C.ar 1 ****1 -0.0388 15 C12 2.7360 0.9522 -5.3392 C.ar 1 ****1 -0.0570 16 C13 2.2466 1.9803 -6.1509 C.ar 1 ****1 -0.0490 17 C14 0.9882 2.5192 -5.8699 C.ar 1 ****1 -0.0387 18 C15 0.2283 2.0147 -4.8091 C.ar 1 ****1 0.0623 19 Cl1 -1.3373 2.7049 -4.5284 Cl 1 ****1 -0.0816 20 C16 3.0767 2.5137 -7.2802 C.3 1 ****1 -0.0397 21 H -4.1021 -1.6643 -0.9493 H 1 ****1 0.0618 22 H -3.3985 -2.6756 1.1414 H 1 ****1 0.0618 23 H -1.0759 -2.5860 1.8012 H 1 ****1 0.0639 24 H -2.4694 -0.5375 -2.3402 H 1 ****1 0.0625 25 H -1.0933 0.5444 -3.1329 H 1 ****1 0.1536 26 H 3.2662 -1.4700 1.1506 H 1 ****1 0.0308 27 H 3.5277 0.0775 0.3827 H 1 ****1 0.0308 28 H 3.8072 -1.3987 -0.5093 H 1 ****1 0.0308 29 H 2.3406 -0.3273 -3.7102 H 1 ****1 0.0637 30 H 3.6725 0.5594 -5.5227 H 1 ****1 0.0621 31 H 0.6185 3.2913 -6.4464 H 1 ****1 0.0635 32 H 3.9987 1.9732 -7.3314 H 1 ****1 0.0278 33 H 3.2801 3.5510 -7.1145 H 1 ****1 0.0278 34 H 2.5435 2.3974 -8.2006 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 13 ar 22 18 19 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 17 31 1 34 20 32 1 35 20 33 1 36 20 34 1 @MOLECULE DC-LH-0000391 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7330 -0.2824 -0.9445 C.ar 1 ****1 -0.0610 2 C2 -2.5298 -1.5148 -0.3396 C.ar 1 ****1 -0.0597 3 C3 -1.2432 -1.8890 0.0522 C.ar 1 ****1 -0.0356 4 C4 -0.1445 -1.0619 -0.1402 C.ar 1 ****1 0.0763 5 C5 -0.3407 0.1938 -0.7345 C.ar 1 ****1 0.0405 6 C6 -1.6474 0.5688 -1.1430 C.ar 1 ****1 -0.0493 7 N1 1.0545 -1.5064 0.2404 N.ar 1 ****1 -0.2322 8 C7 2.1029 -0.7001 0.0317 C.ar 1 ****1 0.1287 9 N2 2.0295 0.5261 -0.5027 N.ar 1 ****1 -0.2169 10 C8 0.8202 0.9769 -0.8821 C.ar 1 ****1 0.1342 11 N3 0.7139 2.2672 -1.4678 N.pl3 1 ****1 -0.2980 12 C9 3.4637 -1.2106 0.3891 C.3 1 ****1 -0.0045 13 C10 1.7554 3.1457 -1.8624 C.ar 1 ****1 0.0465 14 C11 2.9981 2.6700 -2.3044 C.ar 1 ****1 -0.0394 15 C12 4.0036 3.5421 -2.7314 C.ar 1 ****1 -0.0599 16 C13 3.7740 4.9137 -2.7577 C.ar 1 ****1 -0.0606 17 C14 2.5338 5.4132 -2.3670 C.ar 1 ****1 -0.0460 18 C15 1.5325 4.5357 -1.9344 C.ar 1 ****1 0.0390 19 Br1 -0.1423 5.2844 -1.4269 Br 1 ****1 -0.0484 20 H -3.6789 0.0010 -1.2445 H 1 ****1 0.0618 21 H -3.3261 -2.1516 -0.1801 H 1 ****1 0.0618 22 H -1.1043 -2.8089 0.4988 H 1 ****1 0.0639 23 H -1.7957 1.4853 -1.5936 H 1 ****1 0.0625 24 H -0.2022 2.5942 -1.6196 H 1 ****1 0.1536 25 H 3.3785 -2.1937 0.8029 H 1 ****1 0.0308 26 H 3.9116 -0.5581 1.1092 H 1 ****1 0.0308 27 H 4.0738 -1.2450 -0.4892 H 1 ****1 0.0308 28 H 3.1743 1.6532 -2.3148 H 1 ****1 0.0636 29 H 4.9184 3.1675 -3.0278 H 1 ****1 0.0618 30 H 4.5189 5.5582 -3.0652 H 1 ****1 0.0618 31 H 2.3533 6.4288 -2.3965 H 1 ****1 0.0629 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 18 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 12 25 1 28 12 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 @MOLECULE DC-LH-0000392 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5813 -2.7196 -0.0462 C.ar 1 ****1 -0.0610 2 C2 -1.6532 -3.4609 -0.7483 C.ar 1 ****1 -0.0597 3 C3 -0.3479 -2.9777 -0.8861 C.ar 1 ****1 -0.0356 4 C4 0.0764 -1.7922 -0.2899 C.ar 1 ****1 0.0763 5 C5 -0.8483 -1.0382 0.4362 C.ar 1 ****1 0.0404 6 C6 -2.1962 -1.4928 0.4738 C.ar 1 ****1 -0.0493 7 N1 1.3558 -1.4339 -0.4227 N.ar 1 ****1 -0.2322 8 C7 1.7587 -0.3144 0.1990 C.ar 1 ****1 0.1287 9 N2 0.9671 0.4824 0.9422 N.ar 1 ****1 -0.2169 10 C8 -0.3238 0.1063 1.0840 C.ar 1 ****1 0.1342 11 N3 -1.1088 0.9383 1.9209 N.pl3 1 ****1 -0.2988 12 C9 3.2103 0.0371 0.0530 C.3 1 ****1 -0.0045 13 C10 -2.1748 0.5945 2.7834 C.ar 1 ****1 0.0335 14 C11 -2.2883 -0.6845 3.3501 C.ar 1 ****1 -0.0251 15 C12 -3.4442 -1.0781 4.0283 C.ar 1 ****1 0.0264 16 C13 -4.4744 -0.1629 4.2264 C.ar 1 ****1 -0.0462 17 C14 -4.3422 1.1415 3.7463 C.ar 1 ****1 -0.0589 18 C15 -3.1984 1.5190 3.0297 C.ar 1 ****1 -0.0404 19 C16 -3.5649 -2.4239 4.4831 C.1 1 ****1 -0.0696 20 C17 -3.6334 -3.5645 4.8770 C.1 1 ****1 -0.1139 21 H -3.5422 -3.0708 0.0892 H 1 ****1 0.0618 22 H -1.9200 -4.3649 -1.1685 H 1 ****1 0.0618 23 H 0.3256 -3.5192 -1.4502 H 1 ****1 0.0639 24 H -2.9133 -0.8876 0.9035 H 1 ****1 0.0625 25 H -0.8781 1.8951 1.8982 H 1 ****1 0.1536 26 H 3.6936 -0.6918 -0.5634 H 1 ****1 0.0308 27 H 3.6726 0.0512 1.0179 H 1 ****1 0.0308 28 H 3.2997 1.0026 -0.3994 H 1 ****1 0.0308 29 H -1.5020 -1.3474 3.2641 H 1 ****1 0.0648 30 H -5.3316 -0.4472 4.7256 H 1 ****1 0.0630 31 H -5.0903 1.8309 3.9199 H 1 ****1 0.0619 32 H -3.1093 2.4860 2.6805 H 1 ****1 0.0636 33 H -3.6898 -4.5025 5.2010 H 1 ****1 0.1232 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 3 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 12 26 1 29 12 27 1 30 12 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 20 33 1 @MOLECULE DC-LH-0000393 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8055 -0.9664 -2.5374 C.ar 1 ****1 -0.0610 2 C2 1.0571 -2.1536 -1.8639 C.ar 1 ****1 -0.0597 3 C3 1.4055 -2.1220 -0.5107 C.ar 1 ****1 -0.0356 4 C4 1.5164 -0.9297 0.1947 C.ar 1 ****1 0.0763 5 C5 1.2812 0.2737 -0.4829 C.ar 1 ****1 0.0403 6 C6 0.9141 0.2412 -1.8523 C.ar 1 ****1 -0.0493 7 N1 1.8423 -0.9796 1.4891 N.ar 1 ****1 -0.2322 8 C7 1.9293 0.1860 2.1466 C.ar 1 ****1 0.1287 9 N2 1.7324 1.3944 1.5993 N.ar 1 ****1 -0.2170 10 C8 1.4232 1.4418 0.2902 C.ar 1 ****1 0.1326 11 N3 1.2727 2.7158 -0.3274 N.pl3 1 ****1 -0.3116 12 C9 2.2880 0.1447 3.5987 C.3 1 ****1 -0.0045 13 C10 0.7758 3.7353 0.6345 C.3 1 ****1 0.0293 14 C11 0.6188 5.1012 -0.0728 C.3 1 ****1 0.0280 15 N4 1.9169 5.5275 -0.6479 N.pl3 1 ****1 -0.3269 16 C12 2.4728 4.5165 -1.5844 C.3 1 ****1 0.0280 17 C13 2.5823 3.1314 -0.9004 C.3 1 ****1 0.0293 18 C14 2.0334 6.8431 -1.1146 C.ar 1 ****1 0.0312 19 C15 0.9439 7.6245 -1.5189 C.ar 1 ****1 -0.0223 20 C16 1.1308 8.9374 -1.9620 C.ar 1 ****1 0.0427 21 C17 2.4019 9.5026 -2.0024 C.ar 1 ****1 -0.0433 22 C18 3.4971 8.7461 -1.5995 C.ar 1 ****1 -0.0586 23 C19 3.3097 7.4311 -1.1644 C.ar 1 ****1 -0.0406 24 Cl1 -0.2285 9.8672 -2.4668 Cl 1 ****1 -0.0835 25 H 0.5409 -0.9784 -3.5348 H 1 ****1 0.0618 26 H 0.9872 -3.0558 -2.3601 H 1 ****1 0.0618 27 H 1.5861 -3.0118 -0.0200 H 1 ****1 0.0639 28 H 0.7245 1.1259 -2.3487 H 1 ****1 0.0625 29 H 2.4159 -0.8723 3.9057 H 1 ****1 0.0308 30 H 1.5049 0.5947 4.1724 H 1 ****1 0.0308 31 H 3.1997 0.6822 3.7562 H 1 ****1 0.0308 32 H 1.4737 3.8319 1.4398 H 1 ****1 0.0480 33 H -0.1760 3.4254 1.0127 H 1 ****1 0.0480 34 H 0.2887 5.8313 0.6363 H 1 ****1 0.0479 35 H -0.1000 5.0081 -0.8599 H 1 ****1 0.0479 36 H 3.4460 4.8292 -1.9003 H 1 ****1 0.0479 37 H 1.8164 4.4318 -2.4252 H 1 ****1 0.0479 38 H 3.3070 3.1851 -0.1150 H 1 ****1 0.0480 39 H 2.8782 2.4108 -1.6339 H 1 ****1 0.0480 40 H -0.0079 7.2267 -1.4896 H 1 ****1 0.0651 41 H 2.5305 10.4734 -2.3281 H 1 ****1 0.0632 42 H 4.4447 9.1541 -1.6216 H 1 ****1 0.0619 43 H 4.1298 6.8770 -0.8721 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 12 1 11 9 10 ar 12 10 5 ar 13 10 11 1 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 18 1 19 16 17 1 20 17 11 1 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 20 24 1 25 21 22 ar 26 22 23 ar 27 23 18 ar 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 12 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 14 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 23 43 1 @MOLECULE DC-LH-0000394 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7286 -0.4157 -0.8288 C.ar 1 ****1 -0.0610 2 C2 -2.4332 -1.7570 -0.6309 C.ar 1 ****1 -0.0597 3 C3 -1.1233 -2.1418 -0.3317 C.ar 1 ****1 -0.0356 4 C4 -0.0912 -1.2174 -0.2241 C.ar 1 ****1 0.0763 5 C5 -0.3849 0.1397 -0.4021 C.ar 1 ****1 0.0404 6 C6 -1.7135 0.5316 -0.7130 C.ar 1 ****1 -0.0493 7 N1 1.1411 -1.6653 0.0351 N.ar 1 ****1 -0.2322 8 C7 2.1231 -0.7556 0.1108 C.ar 1 ****1 0.1287 9 N2 1.9544 0.5649 -0.0300 N.ar 1 ****1 -0.2169 10 C8 0.7093 1.0138 -0.2731 C.ar 1 ****1 0.1342 11 C9 3.5176 -1.2437 0.3470 C.3 1 ****1 -0.0045 12 N3 0.4943 2.4159 -0.3800 N.pl3 1 ****1 -0.2989 13 C10 1.4797 3.4080 -0.5835 C.ar 1 ****1 0.0326 14 C11 1.2911 4.6944 -0.0536 C.ar 1 ****1 -0.0378 15 C12 2.2276 5.7067 -0.2839 C.ar 1 ****1 -0.0247 16 C13 3.3430 5.4439 -1.0684 C.ar 1 ****1 0.1235 17 C14 3.5354 4.1918 -1.6334 C.ar 1 ****1 -0.0247 18 C15 2.6001 3.1819 -1.3979 C.ar 1 ****1 -0.0378 19 F1 4.2380 6.4149 -1.2917 F 1 ****1 -0.2055 20 H -3.6908 -0.1227 -1.0594 H 1 ****1 0.0618 21 H -3.1779 -2.4677 -0.7045 H 1 ****1 0.0618 22 H -0.9164 -3.1424 -0.1862 H 1 ****1 0.0639 23 H -1.9301 1.5305 -0.8551 H 1 ****1 0.0625 24 H 3.5114 -2.3095 0.4411 H 1 ****1 0.0308 25 H 3.9003 -0.8085 1.2466 H 1 ****1 0.0308 26 H 4.1386 -0.9620 -0.4776 H 1 ****1 0.0308 27 H -0.4367 2.7270 -0.3045 H 1 ****1 0.1536 28 H 0.4518 4.8950 0.5123 H 1 ****1 0.0637 29 H 2.0907 6.6437 0.1266 H 1 ****1 0.0647 30 H 4.3625 4.0083 -2.2227 H 1 ****1 0.0647 31 H 2.7350 2.2543 -1.8297 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000395 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9343 -0.7861 -0.1137 C.ar 1 ****1 -0.0610 2 C2 -2.4347 -2.0787 -0.1507 C.ar 1 ****1 -0.0597 3 C3 -1.0536 -2.2872 -0.1112 C.ar 1 ****1 -0.0356 4 C4 -0.1502 -1.2340 -0.0296 C.ar 1 ****1 0.0763 5 C5 -0.6431 0.0765 0.0152 C.ar 1 ****1 0.0404 6 C6 -2.0474 0.2859 -0.0385 C.ar 1 ****1 -0.0493 7 N1 1.1551 -1.5196 -0.0122 N.ar 1 ****1 -0.2322 8 C7 2.0148 -0.4918 0.0363 C.ar 1 ****1 0.1287 9 N2 1.6640 0.8011 0.0751 N.ar 1 ****1 -0.2169 10 C8 0.3455 1.0759 0.0788 C.ar 1 ****1 0.1342 11 C9 3.4780 -0.8098 0.0194 C.3 1 ****1 -0.0045 12 N3 0.0426 2.4556 0.0777 N.pl3 1 ****1 -0.2988 13 C10 -0.8038 3.1294 0.9906 C.ar 1 ****1 0.0334 14 C11 -1.4758 4.2751 0.5467 C.ar 1 ****1 -0.0265 15 C12 -2.2812 5.0023 1.4223 C.ar 1 ****1 0.0196 16 C13 -2.3957 4.6235 2.7573 C.ar 1 ****1 -0.0476 17 C14 -1.6929 3.5111 3.2190 C.ar 1 ****1 -0.0590 18 C15 -0.8936 2.7724 2.3414 C.ar 1 ****1 -0.0404 19 Br1 -3.2267 6.5124 0.7897 Br 1 ****1 -0.0502 20 H -3.9524 -0.6196 -0.1415 H 1 ****1 0.0618 21 H -3.0794 -2.8826 -0.2072 H 1 ****1 0.0618 22 H -0.6929 -3.2536 -0.1437 H 1 ****1 0.0639 23 H -2.4172 1.2493 -0.0216 H 1 ****1 0.0625 24 H 3.6120 -1.8709 -0.0117 H 1 ****1 0.0308 25 H 3.9384 -0.4178 0.9022 H 1 ****1 0.0308 26 H 3.9291 -0.3679 -0.8444 H 1 ****1 0.0308 27 H 0.4610 3.0018 -0.6265 H 1 ****1 0.1536 28 H -1.3744 4.5827 -0.4331 H 1 ****1 0.0647 29 H -2.9965 5.1623 3.4006 H 1 ****1 0.0629 30 H -1.7629 3.2325 4.2102 H 1 ****1 0.0618 31 H -0.3659 1.9577 2.6919 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000396 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9921 -1.7613 -0.8726 C.ar 1 ****1 -0.0610 2 C2 -2.2997 -2.9409 -0.6435 C.ar 1 ****1 -0.0597 3 C3 -0.9363 -2.8945 -0.3424 C.ar 1 ****1 -0.0356 4 C4 -0.2406 -1.6944 -0.2543 C.ar 1 ****1 0.0763 5 C5 -0.9329 -0.4969 -0.4688 C.ar 1 ****1 0.0404 6 C6 -2.3143 -0.5471 -0.7937 C.ar 1 ****1 -0.0493 7 N1 1.0652 -1.7377 0.0233 N.ar 1 ****1 -0.2322 8 C7 1.7276 -0.5728 0.0802 C.ar 1 ****1 0.1287 9 N2 1.1733 0.6353 -0.1037 N.ar 1 ****1 -0.2169 10 C8 -0.1491 0.6665 -0.3554 C.ar 1 ****1 0.1342 11 C9 3.1970 -0.6264 0.3610 C.3 1 ****1 -0.0045 12 N3 -0.6798 1.9652 -0.5397 N.pl3 1 ****1 -0.2988 13 C10 -1.7577 2.5318 0.1843 C.ar 1 ****1 0.0329 14 C11 -2.4799 3.5774 -0.4070 C.ar 1 ****1 -0.0289 15 C12 -3.5347 4.2088 0.2725 C.ar 1 ****1 0.0566 16 C13 -3.8361 3.8026 1.5806 C.ar 1 ****1 -0.0500 17 C14 -3.0949 2.7938 2.1943 C.ar 1 ****1 -0.0595 18 C15 -2.0550 2.1696 1.5027 C.ar 1 ****1 -0.0405 19 C16 -4.3421 5.3024 -0.3802 C.3 1 ****1 0.4175 20 F1 -3.9444 5.5951 -1.6497 F 1 ****1 -0.1659 21 F2 -5.6650 4.9893 -0.4682 F 1 ****1 -0.1659 22 F3 -4.2822 6.4759 0.3087 F 1 ****1 -0.1659 23 H -3.9987 -1.7830 -1.0992 H 1 ****1 0.0618 24 H -2.7891 -3.8481 -0.6951 H 1 ****1 0.0618 25 H -0.4298 -3.7790 -0.1804 H 1 ****1 0.0639 26 H -2.8249 0.3313 -0.9746 H 1 ****1 0.0625 27 H 3.4995 -1.6453 0.4849 H 1 ****1 0.0308 28 H 3.4092 -0.0800 1.2562 H 1 ****1 0.0308 29 H 3.7326 -0.1923 -0.4573 H 1 ****1 0.0308 30 H -0.2624 2.5255 -1.2333 H 1 ****1 0.1536 31 H -2.2322 3.8891 -1.3592 H 1 ****1 0.0642 32 H -4.6111 4.2531 2.0919 H 1 ****1 0.0623 33 H -3.3153 2.5080 3.1612 H 1 ****1 0.0618 34 H -1.5004 1.4343 1.9683 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 1 23 19 21 1 24 19 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 18 34 1 @MOLECULE DC-LH-0000397 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4453 -0.3244 -1.9490 C.ar 1 ****1 -0.0610 2 C2 -1.4926 -1.5809 -1.3614 C.ar 1 ****1 -0.0597 3 C3 -0.5397 -1.9347 -0.4022 C.ar 1 ****1 -0.0356 4 C4 0.4686 -1.0624 -0.0110 C.ar 1 ****1 0.0763 5 C5 0.4991 0.2200 -0.5712 C.ar 1 ****1 0.0404 6 C6 -0.4609 0.5769 -1.5530 C.ar 1 ****1 -0.0493 7 N1 1.3749 -1.4857 0.8741 N.ar 1 ****1 -0.2322 8 C7 2.3556 -0.6342 1.2078 C.ar 1 ****1 0.1287 9 N2 2.4570 0.6282 0.7677 N.ar 1 ****1 -0.2169 10 C8 1.5248 1.0596 -0.1017 C.ar 1 ****1 0.1342 11 C9 3.4228 -1.1275 2.1339 C.3 1 ****1 -0.0045 12 N3 1.5486 2.4169 -0.5353 N.pl3 1 ****1 -0.2988 13 C10 2.5870 3.3578 -0.3654 C.ar 1 ****1 0.0339 14 C11 3.9373 2.9907 -0.3587 C.ar 1 ****1 -0.0203 15 C12 4.9571 3.9410 -0.2226 C.ar 1 ****1 0.0675 16 C13 4.6250 5.2900 -0.1052 C.ar 1 ****1 0.1062 17 C14 3.2805 5.6824 -0.1721 C.ar 1 ****1 -0.0337 18 C15 2.2753 4.7221 -0.3191 C.ar 1 ****1 -0.0386 19 Cl1 6.5693 3.3268 -0.2139 Cl 1 ****1 -0.0815 20 S1 5.8563 6.5504 0.1006 S.O2 1 ****1 -0.0045 21 O1 6.7948 6.4308 -0.9996 O.2 1 ****1 -0.1696 22 O2 5.1528 7.8012 0.3188 O.2 1 ****1 -0.1696 23 C16 6.6843 6.1741 1.6237 C.3 1 ****1 0.0596 24 H -2.1329 -0.0610 -2.6721 H 1 ****1 0.0618 25 H -2.2289 -2.2515 -1.6318 H 1 ****1 0.0618 26 H -0.5864 -2.8715 0.0283 H 1 ****1 0.0639 27 H -0.4291 1.5164 -1.9789 H 1 ****1 0.0625 28 H 3.2191 -2.1425 2.4044 H 1 ****1 0.0308 29 H 3.4394 -0.5201 3.0146 H 1 ****1 0.0308 30 H 4.3729 -1.0725 1.6448 H 1 ****1 0.0308 31 H 0.7466 2.7358 -1.0089 H 1 ****1 0.1536 32 H 4.1881 1.9944 -0.4564 H 1 ****1 0.0651 33 H 3.0325 6.6824 -0.1126 H 1 ****1 0.0637 34 H 1.2909 5.0226 -0.3945 H 1 ****1 0.0637 35 H 7.2228 5.2553 1.5194 H 1 ****1 0.0468 36 H 5.9625 6.0773 2.4076 H 1 ****1 0.0468 37 H 7.3671 6.9625 1.8628 H 1 ****1 0.0468 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 20 21 2 24 20 22 2 25 20 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 17 33 1 36 18 34 1 37 23 35 1 38 23 36 1 39 23 37 1 @MOLECULE DC-LH-0000398 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0404 -1.8192 -0.0259 C.ar 1 ****1 -0.0610 2 C2 -2.2379 -2.9471 0.0392 C.ar 1 ****1 -0.0597 3 C3 -0.8485 -2.8048 0.0585 C.ar 1 ****1 -0.0356 4 C4 -0.2327 -1.5588 0.0286 C.ar 1 ****1 0.0763 5 C5 -1.0311 -0.4098 -0.0244 C.ar 1 ****1 0.0404 6 C6 -2.4444 -0.5610 -0.0707 C.ar 1 ****1 -0.0493 7 N1 1.1024 -1.5172 0.0398 N.ar 1 ****1 -0.2322 8 C7 1.6865 -0.3119 -0.0127 C.ar 1 ****1 0.1287 9 N2 1.0299 0.8567 -0.0596 N.ar 1 ****1 -0.2169 10 C8 -0.3157 0.8040 -0.0515 C.ar 1 ****1 0.1342 11 C9 3.1826 -0.2665 -0.0316 C.3 1 ****1 -0.0045 12 N3 -0.9352 2.0681 -0.1471 N.pl3 1 ****1 -0.2988 13 C10 -2.0046 2.5671 0.6261 C.ar 1 ****1 0.0336 14 C11 -2.8546 3.5183 0.0450 C.ar 1 ****1 -0.0231 15 C12 -3.9274 4.0496 0.7670 C.ar 1 ****1 0.0535 16 C13 -4.1428 3.6555 2.0858 C.ar 1 ****1 -0.0442 17 C14 -3.2682 2.7516 2.6923 C.ar 1 ****1 -0.0588 18 C15 -2.1985 2.2202 1.9680 C.ar 1 ****1 -0.0404 19 C16 -4.8281 4.9823 0.1336 C.1 1 ****1 0.0992 20 N4 -5.5540 5.7312 -0.3772 N.1 1 ****1 -0.1909 21 H -4.0683 -1.9105 -0.0410 H 1 ****1 0.0618 22 H -2.6641 -3.8864 0.0732 H 1 ****1 0.0618 23 H -0.2602 -3.6518 0.0962 H 1 ****1 0.0639 24 H -3.0406 0.2786 -0.1388 H 1 ****1 0.0625 25 H 3.5702 -1.2630 0.0103 H 1 ****1 0.0308 26 H 3.5333 0.2885 0.8132 H 1 ****1 0.0308 27 H 3.5137 0.2074 -0.9321 H 1 ****1 0.0308 28 H -0.5785 2.6745 -0.8358 H 1 ****1 0.1536 29 H -2.6869 3.8293 -0.9246 H 1 ****1 0.0649 30 H -4.9467 4.0305 2.6131 H 1 ****1 0.0630 31 H -3.4122 2.4761 3.6764 H 1 ****1 0.0619 32 H -1.5453 1.5660 2.4265 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 3 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 18 32 1 @MOLECULE DC-LH-0000399 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7009 0.1569 -0.0350 C.ar 1 ****1 -0.0610 2 C2 -2.4973 -1.2135 -0.1140 C.ar 1 ****1 -0.0597 3 C3 -1.1975 -1.7194 -0.0763 C.ar 1 ****1 -0.0356 4 C4 -0.0883 -0.8901 0.0513 C.ar 1 ****1 0.0763 5 C5 -0.2789 0.4917 0.1576 C.ar 1 ****1 0.0404 6 C6 -1.6023 1.0061 0.0959 C.ar 1 ****1 -0.0493 7 N1 1.1198 -1.4625 0.0370 N.ar 1 ****1 -0.2322 8 C7 2.1857 -0.6549 0.1184 C.ar 1 ****1 0.1287 9 N2 2.1293 0.6786 0.2409 N.ar 1 ****1 -0.2169 10 C8 0.9055 1.2453 0.2750 C.ar 1 ****1 0.1342 11 C9 3.5389 -1.2823 0.0006 C.3 1 ****1 -0.0045 12 N3 0.9369 2.6517 0.3285 N.pl3 1 ****1 -0.2988 13 C10 0.2087 3.5305 1.1612 C.ar 1 ****1 0.0359 14 C11 -0.0231 4.8328 0.6957 C.ar 1 ****1 0.0012 15 C12 -0.6751 5.7849 1.4839 C.ar 1 ****1 0.1219 16 C13 -1.0988 5.4351 2.7636 C.ar 1 ****1 -0.0198 17 C14 -0.8409 4.1526 3.2558 C.ar 1 ****1 -0.0566 18 C15 -0.1769 3.2092 2.4645 C.ar 1 ****1 -0.0403 19 O1 -0.8754 6.9974 0.8831 O.3 1 ****1 -0.4951 20 C16 -1.0233 8.1112 1.7560 C.3 1 ****1 0.0788 21 H -3.6567 0.5443 -0.0728 H 1 ****1 0.0618 22 H -3.3019 -1.8541 -0.2000 H 1 ****1 0.0618 23 H -1.0550 -2.7391 -0.1452 H 1 ****1 0.0639 24 H -1.7530 2.0256 0.1490 H 1 ****1 0.0625 25 H 3.4334 -2.3433 -0.0900 H 1 ****1 0.0308 26 H 4.1149 -1.0544 0.8730 H 1 ****1 0.0308 27 H 4.0361 -0.8981 -0.8655 H 1 ****1 0.0308 28 H 1.5543 3.0845 -0.3045 H 1 ****1 0.1536 29 H 0.2951 5.0941 -0.2506 H 1 ****1 0.0673 30 H -1.6022 6.1214 3.3472 H 1 ****1 0.0654 31 H -1.1424 3.8998 4.2098 H 1 ****1 0.0619 32 H 0.0288 2.2723 2.8452 H 1 ****1 0.0636 33 H -1.1735 8.9994 1.1786 H 1 ****1 0.0660 34 H -0.1404 8.2177 2.3511 H 1 ****1 0.0660 35 H -1.8672 7.9541 2.3949 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 20 33 1 36 20 34 1 37 20 35 1 @MOLECULE DC-LH-0000400 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.8613 -0.1283 2.6867 C.ar 1 ****1 -0.0610 2 C2 3.5657 -1.4760 2.5524 C.ar 1 ****1 -0.0597 3 C3 2.5162 -1.8741 1.7201 C.ar 1 ****1 -0.0356 4 C4 1.7621 -0.9556 0.9983 C.ar 1 ****1 0.0763 5 C5 2.0841 0.4002 1.0858 C.ar 1 ****1 0.0404 6 C6 3.1244 0.8075 1.9641 C.ar 1 ****1 -0.0493 7 N1 0.7512 -1.4160 0.2545 N.ar 1 ****1 -0.2322 8 C7 0.0195 -0.5153 -0.4182 C.ar 1 ****1 0.1287 9 N2 0.2632 0.8035 -0.4522 N.ar 1 ****1 -0.2169 10 C8 1.3077 1.2496 0.2737 C.ar 1 ****1 0.1342 11 C9 -1.1608 -1.0271 -1.1843 C.3 1 ****1 -0.0045 12 N3 1.5485 2.6397 0.1726 N.pl3 1 ****1 -0.2988 13 C10 2.7779 3.2556 -0.1786 C.ar 1 ****1 0.0329 14 C11 2.9681 4.6054 0.1484 C.ar 1 ****1 -0.0376 15 C12 4.1473 5.2775 -0.2033 C.ar 1 ****1 -0.0484 16 C13 5.1534 4.5796 -0.8823 C.ar 1 ****1 -0.0558 17 C14 4.9751 3.2391 -1.2399 C.ar 1 ****1 -0.0484 18 C15 3.7725 2.5969 -0.9124 C.ar 1 ****1 -0.0376 19 C16 4.3495 6.7230 0.1447 C.3 1 ****1 -0.0396 20 C17 6.0571 2.4766 -1.9457 C.3 1 ****1 -0.0396 21 H 4.6197 0.1787 3.3156 H 1 ****1 0.0618 22 H 4.1179 -2.1816 3.0644 H 1 ****1 0.0618 23 H 2.2945 -2.8787 1.6389 H 1 ****1 0.0639 24 H 3.3373 1.8119 2.0683 H 1 ****1 0.0625 25 H -1.2300 -2.0882 -1.0659 H 1 ****1 0.0308 26 H -1.0426 -0.7908 -2.2212 H 1 ****1 0.0308 27 H -2.0531 -0.5678 -0.8134 H 1 ****1 0.0308 28 H 0.7902 3.2376 0.3644 H 1 ****1 0.1536 29 H 2.2273 5.1132 0.6567 H 1 ****1 0.0639 30 H 6.0354 5.0591 -1.1214 H 1 ****1 0.0623 31 H 3.6177 1.6231 -1.2170 H 1 ****1 0.0639 32 H 3.4852 7.0908 0.6572 H 1 ****1 0.0278 33 H 4.5000 7.2879 -0.7515 H 1 ****1 0.0278 34 H 5.2075 6.8211 0.7765 H 1 ****1 0.0278 35 H 6.8953 3.1201 -2.1139 H 1 ****1 0.0278 36 H 5.6876 2.1194 -2.8842 H 1 ****1 0.0278 37 H 6.3601 1.6465 -1.3424 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 13 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 16 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 @MOLECULE DC-LH-0000401 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8764 -0.0914 -0.3845 C.ar 1 ****1 -0.0610 2 C2 -2.6464 -1.4156 -0.0406 C.ar 1 ****1 -0.0597 3 C3 -1.3358 -1.8654 0.1337 C.ar 1 ****1 -0.0356 4 C4 -0.2412 -1.0219 -0.0131 C.ar 1 ****1 0.0763 5 C5 -0.4633 0.3245 -0.3289 C.ar 1 ****1 0.0404 6 C6 -1.7947 0.7725 -0.5355 C.ar 1 ****1 -0.0493 7 N1 0.9791 -1.5408 0.1397 N.ar 1 ****1 -0.2322 8 C7 2.0263 -0.7239 -0.0411 C.ar 1 ****1 0.1287 9 N2 1.9392 0.5856 -0.3199 N.ar 1 ****1 -0.2169 10 C8 0.7011 1.1054 -0.4396 C.ar 1 ****1 0.1342 11 C9 3.3946 -1.3221 0.0791 C.3 1 ****1 -0.0045 12 N3 0.6797 2.4832 -0.7492 N.pl3 1 ****1 -0.2989 13 C10 -0.0139 3.5201 -0.0810 C.ar 1 ****1 0.0324 14 C11 -0.4778 3.4156 1.2345 C.ar 1 ****1 -0.0400 15 C12 -1.1040 4.5010 1.8616 C.ar 1 ****1 -0.0484 16 C13 -1.2630 5.7223 1.1908 C.ar 1 ****1 0.0549 17 C14 -0.7842 5.8327 -0.1213 C.ar 1 ****1 -0.0484 18 C15 -0.1606 4.7463 -0.7433 C.ar 1 ****1 -0.0400 19 C16 -1.9105 6.9107 1.8602 C.3 1 ****1 0.4174 20 F1 -2.4013 6.6392 3.1018 F 1 ****1 -0.1659 21 F2 -1.0449 7.9505 2.0214 F 1 ****1 -0.1659 22 F3 -2.9593 7.4066 1.1458 F 1 ****1 -0.1659 23 H -3.8397 0.2501 -0.5269 H 1 ****1 0.0618 24 H -3.4390 -2.0644 0.0856 H 1 ****1 0.0618 25 H -1.1752 -2.8548 0.3791 H 1 ****1 0.0639 26 H -1.9636 1.7551 -0.8021 H 1 ****1 0.0625 27 H 3.3096 -2.3652 0.3020 H 1 ****1 0.0308 28 H 3.9304 -0.8320 0.8649 H 1 ****1 0.0308 29 H 3.9212 -1.1964 -0.8439 H 1 ****1 0.0308 30 H 1.2151 2.7569 -1.5287 H 1 ****1 0.1536 31 H -0.3576 2.5291 1.7489 H 1 ****1 0.0636 32 H -1.4520 4.4006 2.8280 H 1 ****1 0.0624 33 H -0.8924 6.7225 -0.6327 H 1 ****1 0.0624 34 H 0.1972 4.8493 -1.7058 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 19 20 1 23 19 21 1 24 19 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 17 33 1 36 18 34 1 @MOLECULE DC-LH-0000402 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8850 -2.4101 -0.7324 C.ar 1 ****1 -0.0610 2 C2 -2.0641 -3.4863 -0.4334 C.ar 1 ****1 -0.0597 3 C3 -0.7125 -3.2679 -0.1572 C.ar 1 ****1 -0.0356 4 C4 -0.1489 -1.9982 -0.1992 C.ar 1 ****1 0.0763 5 C5 -0.9708 -0.9030 -0.4928 C.ar 1 ****1 0.0404 6 C6 -2.3508 -1.1252 -0.7324 C.ar 1 ****1 -0.0493 7 N1 1.1542 -1.8780 0.0624 N.ar 1 ****1 -0.2322 8 C7 1.6787 -0.6440 0.0553 C.ar 1 ****1 0.1287 9 N2 0.9851 0.4835 -0.1950 N.ar 1 ****1 -0.2169 10 C8 -0.3297 0.3492 -0.4780 C.ar 1 ****1 0.1342 11 C9 3.1460 -0.5349 0.3505 C.3 1 ****1 -0.0045 12 N3 -1.0389 1.5624 -0.6727 N.pl3 1 ****1 -0.2988 13 C10 -1.8549 1.9557 -1.7672 C.ar 1 ****1 0.0330 14 C11 -1.7965 1.3438 -3.0267 C.ar 1 ****1 -0.0300 15 C12 -2.5556 1.8453 -4.1007 C.ar 1 ****1 0.0189 16 C13 -3.3475 2.9836 -3.9237 C.ar 1 ****1 -0.0512 17 C14 -3.4296 3.5886 -2.6754 C.ar 1 ****1 -0.0593 18 C15 -2.6950 3.0700 -1.6034 C.ar 1 ****1 -0.0405 19 C16 -2.5162 1.2158 -5.4442 C.2 1 ****1 0.1602 20 O1 -2.7562 1.9042 -6.4467 O.2 1 ****1 -0.2924 21 C17 -2.1972 -0.2454 -5.5647 C.3 1 ****1 -0.0014 22 H -3.8820 -2.5603 -0.9528 H 1 ****1 0.0618 23 H -2.4494 -4.4435 -0.4150 H 1 ****1 0.0618 24 H -0.1146 -4.0733 0.0852 H 1 ****1 0.0639 25 H -2.9702 -0.3192 -0.9099 H 1 ****1 0.0625 26 H 3.5481 -1.5108 0.5258 H 1 ****1 0.0308 27 H 3.2908 0.0720 1.2198 H 1 ****1 0.0308 28 H 3.6454 -0.0880 -0.4836 H 1 ****1 0.0308 29 H -0.9537 2.2239 0.0515 H 1 ****1 0.1536 30 H -1.1923 0.5191 -3.1678 H 1 ****1 0.0643 31 H -3.8720 3.3753 -4.7215 H 1 ****1 0.0625 32 H -4.0298 4.4171 -2.5396 H 1 ****1 0.0618 33 H -2.7717 3.5142 -0.6750 H 1 ****1 0.0636 34 H -2.0227 -0.6538 -4.5912 H 1 ****1 0.0309 35 H -1.3212 -0.3708 -6.1663 H 1 ****1 0.0309 36 H -3.0200 -0.7535 -6.0225 H 1 ****1 0.0309 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 2 23 19 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 21 34 1 37 21 35 1 38 21 36 1 @MOLECULE DC-LH-0000403 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7533 -1.6901 -2.5514 C.ar 1 ****1 -0.0610 2 C2 2.5068 -2.8682 -1.8517 C.ar 1 ****1 -0.0597 3 C3 2.1184 -2.8046 -0.5124 C.ar 1 ****1 -0.0356 4 C4 1.9710 -1.5947 0.1556 C.ar 1 ****1 0.0763 5 C5 2.2043 -0.4008 -0.5491 C.ar 1 ****1 0.0404 6 C6 2.6060 -0.4656 -1.9054 C.ar 1 ****1 -0.0493 7 N1 1.6363 -1.6224 1.4465 N.ar 1 ****1 -0.2322 8 C7 1.5328 -0.4482 2.0828 C.ar 1 ****1 0.1287 9 N2 1.7026 0.7478 1.5015 N.ar 1 ****1 -0.2169 10 C8 2.0565 0.7724 0.2074 C.ar 1 ****1 0.1342 11 C9 1.2279 -0.4509 3.5440 C.3 1 ****1 -0.0045 12 N3 2.2756 2.0441 -0.3952 N.pl3 1 ****1 -0.2988 13 C10 2.6815 3.2096 0.2990 C.ar 1 ****1 0.0361 14 C11 2.3983 4.4819 -0.2118 C.ar 1 ****1 0.0049 15 C12 2.8235 5.6532 0.4465 C.ar 1 ****1 0.1632 16 C13 3.5953 5.5548 1.6160 C.ar 1 ****1 0.1616 17 C14 3.9159 4.2847 2.1035 C.ar 1 ****1 -0.0146 18 C15 3.4904 3.1353 1.4358 C.ar 1 ****1 -0.0368 19 O1 2.4861 6.8024 -0.2259 O.3 1 ****1 -0.4914 20 O2 4.0062 6.6976 2.2476 O.3 1 ****1 -0.4915 21 C16 5.2219 6.6094 2.9847 C.3 1 ****1 0.0790 22 C17 2.2204 7.9596 0.5567 C.3 1 ****1 0.0790 23 H 3.0429 -1.7243 -3.5414 H 1 ****1 0.0618 24 H 2.6105 -3.7820 -2.3199 H 1 ****1 0.0618 25 H 1.9351 -3.6829 -0.0025 H 1 ****1 0.0639 26 H 2.7924 0.4077 -2.4227 H 1 ****1 0.0625 27 H 1.1162 -1.4596 3.8832 H 1 ****1 0.0308 28 H 0.3198 0.0871 3.7198 H 1 ****1 0.0308 29 H 2.0289 0.0178 4.0764 H 1 ****1 0.0308 30 H 2.1344 2.1184 -1.3667 H 1 ****1 0.1536 31 H 1.8653 4.5640 -1.0917 H 1 ****1 0.0674 32 H 4.4736 4.1958 2.9672 H 1 ****1 0.0656 33 H 3.7798 2.2100 1.7896 H 1 ****1 0.0637 34 H 5.4384 7.5577 3.4304 H 1 ****1 0.0660 35 H 6.0191 6.3344 2.3262 H 1 ****1 0.0660 36 H 5.1213 5.8697 3.7513 H 1 ****1 0.0660 37 H 1.9720 8.7767 -0.0879 H 1 ****1 0.0660 38 H 3.0884 8.2091 1.1305 H 1 ****1 0.0660 39 H 1.4010 7.7637 1.2162 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 19 22 1 24 20 21 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 17 32 1 35 18 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 @MOLECULE DC-LH-0000404 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0751 -0.5697 -0.5319 C.ar 1 ****1 -0.0610 2 C2 -2.7271 -1.8742 -0.2183 C.ar 1 ****1 -0.0597 3 C3 -1.3876 -2.1949 0.0176 C.ar 1 ****1 -0.0356 4 C4 -0.3801 -1.2382 -0.0391 C.ar 1 ****1 0.0763 5 C5 -0.7245 0.0889 -0.3136 C.ar 1 ****1 0.0404 6 C6 -2.0830 0.4067 -0.5846 C.ar 1 ****1 -0.0493 7 N1 0.8817 -1.6368 0.1532 N.ar 1 ****1 -0.2322 8 C7 1.8451 -0.7088 0.0613 C.ar 1 ****1 0.1287 9 N2 1.6331 0.5977 -0.1545 N.ar 1 ****1 -0.2169 10 C8 0.3560 0.9906 -0.3200 C.ar 1 ****1 0.1342 11 C9 3.2648 -1.1675 0.1849 C.3 1 ****1 -0.0045 12 N3 0.2083 2.3723 -0.5676 N.pl3 1 ****1 -0.2988 13 C10 -0.6786 3.2691 0.0712 C.ar 1 ****1 0.0352 14 C11 -1.1053 4.3938 -0.6467 C.ar 1 ****1 -0.0221 15 C12 -1.9517 5.3322 -0.0567 C.ar 1 ****1 0.0441 16 C13 -2.3558 5.1872 1.2657 C.ar 1 ****1 -0.0249 17 C14 -1.8969 4.0947 1.9968 C.ar 1 ****1 0.0441 18 C15 -1.0558 3.1430 1.4130 C.ar 1 ****1 -0.0221 19 Cl1 -2.3689 3.9204 3.6433 Cl 1 ****1 -0.0834 20 Cl2 -2.5023 6.6781 -0.9765 Cl 1 ****1 -0.0834 21 H -4.0589 -0.3244 -0.7244 H 1 ****1 0.0618 22 H -3.4535 -2.6049 -0.1592 H 1 ****1 0.0618 23 H -1.1386 -3.1712 0.2406 H 1 ****1 0.0639 24 H -2.3388 1.3773 -0.8244 H 1 ****1 0.0625 25 H 3.2849 -2.2238 0.3540 H 1 ****1 0.0308 26 H 3.7314 -0.6657 1.0068 H 1 ****1 0.0308 27 H 3.7927 -0.9406 -0.7177 H 1 ****1 0.0308 28 H 0.7889 2.7551 -1.2644 H 1 ****1 0.1536 29 H -0.7907 4.5291 -1.6202 H 1 ****1 0.0651 30 H -2.9867 5.8793 1.6991 H 1 ****1 0.0647 31 H -0.7127 2.3464 1.9721 H 1 ****1 0.0651 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 20 1 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 13 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 16 30 1 33 18 31 1 @MOLECULE DC-LH-0000405 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9549 -0.7619 -0.1867 C.ar 1 ****1 -0.0610 2 C2 -2.4608 -2.0409 -0.3916 C.ar 1 ****1 -0.0597 3 C3 -1.0810 -2.2619 -0.3651 C.ar 1 ****1 -0.0356 4 C4 -0.1736 -1.2347 -0.1302 C.ar 1 ****1 0.0763 5 C5 -0.6627 0.0549 0.1002 C.ar 1 ****1 0.0404 6 C6 -2.0645 0.2818 0.0528 C.ar 1 ****1 -0.0493 7 N1 1.1321 -1.5229 -0.1470 N.ar 1 ****1 -0.2322 8 C7 1.9931 -0.5148 0.0584 C.ar 1 ****1 0.1287 9 N2 1.6433 0.7575 0.2983 N.ar 1 ****1 -0.2169 10 C8 0.3255 1.0279 0.3398 C.ar 1 ****1 0.1342 11 C9 3.4550 -0.8246 -0.0295 C.3 1 ****1 -0.0045 12 N3 0.0131 2.3819 0.6039 N.pl3 1 ****1 -0.2988 13 C10 -0.8246 2.8396 1.6509 C.ar 1 ****1 0.0351 14 C11 -1.5153 4.0427 1.4744 C.ar 1 ****1 -0.0052 15 C12 -2.3212 4.5384 2.4936 C.ar 1 ****1 0.1252 16 C13 -2.4258 3.8779 3.7114 C.ar 1 ****1 -0.0263 17 C14 -1.7028 2.7053 3.9171 C.ar 1 ****1 -0.0573 18 C15 -0.8975 2.1942 2.8941 C.ar 1 ****1 -0.0403 19 F1 -3.0098 5.6706 2.2972 F 1 ****1 -0.2054 20 H -3.9713 -0.5852 -0.2114 H 1 ****1 0.0618 21 H -3.1085 -2.8259 -0.5628 H 1 ****1 0.0618 22 H -0.7245 -3.2171 -0.5248 H 1 ****1 0.0639 23 H -2.4290 1.2362 0.1984 H 1 ****1 0.0625 24 H 3.5874 -1.8686 -0.2230 H 1 ****1 0.0308 25 H 3.9298 -0.5703 0.8951 H 1 ****1 0.0308 26 H 3.8929 -0.2564 -0.8234 H 1 ****1 0.0308 27 H 0.4100 3.0614 0.0123 H 1 ****1 0.1536 28 H -1.4269 4.5629 0.5875 H 1 ****1 0.0665 29 H -3.0335 4.2526 4.4566 H 1 ****1 0.0646 30 H -1.7612 2.2143 4.8229 H 1 ****1 0.0619 31 H -0.3515 1.3335 3.0555 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000406 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0446 -1.8780 0.2796 C.ar 1 ****1 -0.0610 2 C2 -2.2608 -3.0147 0.1659 C.ar 1 ****1 -0.0597 3 C3 -0.8768 -2.8882 0.0220 C.ar 1 ****1 -0.0356 4 C4 -0.2464 -1.6490 0.0057 C.ar 1 ****1 0.0763 5 C5 -1.0228 -0.4947 0.1471 C.ar 1 ****1 0.0404 6 C6 -2.4344 -0.6259 0.2596 C.ar 1 ****1 -0.0493 7 N1 1.0803 -1.6175 -0.1566 N.ar 1 ****1 -0.2322 8 C7 1.6730 -0.4153 -0.1896 C.ar 1 ****1 0.1287 9 N2 1.0383 0.7573 -0.0451 N.ar 1 ****1 -0.2169 10 C8 -0.2949 0.7116 0.1402 C.ar 1 ****1 0.1342 11 C9 3.1515 -0.3778 -0.4217 C.3 1 ****1 -0.0045 12 N3 -0.9016 1.9799 0.2690 N.pl3 1 ****1 -0.2987 13 C10 -1.8283 2.3863 1.2546 C.ar 1 ****1 0.0379 14 C11 -2.7471 3.3911 0.9285 C.ar 1 ****1 -0.0051 15 C12 -3.6822 3.8182 1.8676 C.ar 1 ****1 0.1279 16 C13 -3.7015 3.2922 3.1497 C.ar 1 ****1 0.0089 17 C14 -2.7551 2.3365 3.4887 C.ar 1 ****1 0.1279 18 C15 -1.8140 1.8886 2.5626 C.ar 1 ****1 -0.0051 19 F1 -4.5838 4.7463 1.5217 F 1 ****1 -0.2053 20 F2 -2.7478 1.8316 4.7293 F 1 ****1 -0.2053 21 H -4.0688 -1.9579 0.3780 H 1 ****1 0.0618 22 H -2.6969 -3.9498 0.1874 H 1 ****1 0.0618 23 H -0.3044 -3.7414 -0.0753 H 1 ****1 0.0639 24 H -3.0178 0.2227 0.3276 H 1 ****1 0.0625 25 H 3.5229 -1.3766 -0.5179 H 1 ****1 0.0308 26 H 3.6304 0.1026 0.4059 H 1 ****1 0.0308 27 H 3.3579 0.1675 -1.3188 H 1 ****1 0.0308 28 H -0.6512 2.6555 -0.4019 H 1 ****1 0.1536 29 H -2.7312 3.8168 -0.0115 H 1 ****1 0.0665 30 H -4.4047 3.6048 3.8373 H 1 ****1 0.0675 31 H -1.1072 1.1903 2.8415 H 1 ****1 0.0665 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 19 1 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 13 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 16 30 1 33 18 31 1 @MOLECULE DC-LH-0000407 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7196 0.1876 -0.0832 C.ar 1 ****1 -0.0610 2 C2 -2.5521 -1.1877 -0.1665 C.ar 1 ****1 -0.0597 3 C3 -1.2645 -1.7304 -0.1553 C.ar 1 ****1 -0.0356 4 C4 -0.1300 -0.9335 -0.0617 C.ar 1 ****1 0.0763 5 C5 -0.2899 0.4556 0.0273 C.ar 1 ****1 0.0405 6 C6 -1.5977 1.0079 0.0117 C.ar 1 ****1 -0.0493 7 N1 1.0664 -1.5279 -0.0688 N.ar 1 ****1 -0.2322 8 C7 2.1462 -0.7370 0.0059 C.ar 1 ****1 0.1287 9 N2 2.1115 0.5988 0.0871 N.ar 1 ****1 -0.2169 10 C8 0.9047 1.1945 0.1063 C.ar 1 ****1 0.1342 11 C9 3.4949 -1.3835 -0.0238 C.3 1 ****1 -0.0045 12 N3 0.8412 2.6086 0.2046 N.pl3 1 ****1 -0.2966 13 C10 1.9008 3.5309 0.0285 C.ar 1 ****1 0.0681 14 C11 1.8696 4.7592 0.7035 C.ar 1 ****1 0.1447 15 C12 2.8576 5.7271 0.5237 C.ar 1 ****1 -0.0217 16 C13 3.9122 5.4897 -0.3624 C.ar 1 ****1 -0.0476 17 C14 3.9359 4.2856 -1.0759 C.ar 1 ****1 -0.0569 18 C15 2.9373 3.3232 -0.8875 C.ar 1 ****1 -0.0374 19 F1 0.8642 5.0121 1.5579 F 1 ****1 -0.2035 20 C16 4.9771 6.5193 -0.5940 C.3 1 ****1 -0.0396 21 H -3.6662 0.5986 -0.0915 H 1 ****1 0.0618 22 H -3.3749 -1.8067 -0.2363 H 1 ****1 0.0618 23 H -1.1527 -2.7544 -0.2184 H 1 ****1 0.0639 24 H -1.7189 2.0310 0.0714 H 1 ****1 0.0625 25 H 3.3801 -2.4453 -0.0895 H 1 ****1 0.0308 26 H 4.0283 -1.1370 0.8704 H 1 ****1 0.0308 27 H 4.0409 -1.0306 -0.8737 H 1 ****1 0.0308 28 H -0.0397 2.9919 0.4197 H 1 ****1 0.1537 29 H 2.8101 6.6171 1.0440 H 1 ****1 0.0649 30 H 4.6979 4.1056 -1.7482 H 1 ****1 0.0621 31 H 2.9661 2.4474 -1.4326 H 1 ****1 0.0637 32 H 4.7970 7.3662 0.0347 H 1 ****1 0.0278 33 H 4.9600 6.8258 -1.6190 H 1 ****1 0.0278 34 H 5.9342 6.1006 -0.3628 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 20 32 1 35 20 33 1 36 20 34 1 @MOLECULE DC-LH-0000408 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8383 -0.0071 -0.0686 C.ar 1 ****1 -0.0610 2 C2 -2.6485 -1.3816 -0.1118 C.ar 1 ****1 -0.0597 3 C3 -1.3541 -1.8987 -0.0635 C.ar 1 ****1 -0.0356 4 C4 -0.2343 -1.0797 -0.0240 C.ar 1 ****1 0.0763 5 C5 -0.4123 0.3179 -0.0166 C.ar 1 ****1 0.0404 6 C6 -1.7280 0.8344 0.0035 C.ar 1 ****1 -0.0493 7 N1 0.9677 -1.6545 0.0063 N.ar 1 ****1 -0.2322 8 C7 2.0397 -0.8600 0.0527 C.ar 1 ****1 0.1287 9 N2 2.0020 0.4811 0.0520 N.ar 1 ****1 -0.2169 10 C8 0.7790 1.0682 -0.0022 C.ar 1 ****1 0.1342 11 C9 3.3748 -1.5219 0.1046 C.3 1 ****1 -0.0045 12 N3 0.7920 2.4946 0.0339 N.pl3 1 ****1 -0.2989 13 C10 0.2175 3.3946 -0.8999 C.ar 1 ****1 0.0326 14 C11 -0.0392 4.7144 -0.5004 C.ar 1 ****1 -0.0371 15 C12 -0.4966 5.6741 -1.4166 C.ar 1 ****1 -0.0179 16 C13 -0.7196 5.3396 -2.7556 C.ar 1 ****1 0.1301 17 C14 -0.4229 4.0421 -3.1657 C.ar 1 ****1 -0.0179 18 C15 0.0464 3.0837 -2.2502 C.ar 1 ****1 -0.0371 19 O1 -1.2435 6.3469 -3.5081 O.3 1 ****1 -0.4057 20 C16 -1.5278 6.1600 -4.8871 C.3 1 ****1 0.5752 21 F1 -1.9224 4.9078 -5.1957 F 1 ****1 -0.1328 22 F2 -2.5388 6.9918 -5.2317 F 1 ****1 -0.1328 23 F3 -0.4479 6.4840 -5.6293 F 1 ****1 -0.1328 24 H -3.7914 0.3882 -0.0895 H 1 ****1 0.0618 25 H -3.4594 -2.0164 -0.1793 H 1 ****1 0.0618 26 H -1.2249 -2.9226 -0.0568 H 1 ****1 0.0639 27 H -1.8700 1.8542 0.0729 H 1 ****1 0.0625 28 H 3.2467 -2.5842 0.0990 H 1 ****1 0.0308 29 H 3.8837 -1.2288 0.9991 H 1 ****1 0.0308 30 H 3.9521 -1.2278 -0.7469 H 1 ****1 0.0308 31 H 1.2559 2.9037 0.7998 H 1 ****1 0.1536 32 H 0.1109 4.9844 0.4843 H 1 ****1 0.0637 33 H -0.6707 6.6400 -1.0975 H 1 ****1 0.0655 34 H -0.5493 3.7803 -4.1559 H 1 ****1 0.0655 35 H 0.2686 2.1323 -2.5826 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 19 20 1 23 20 21 1 24 20 22 1 25 20 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 18 35 1 @MOLECULE DC-LH-0000409 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9856 -1.6559 -0.2801 C.ar 1 ****1 -0.0610 2 C2 -2.2314 -2.7620 -0.6425 C.ar 1 ****1 -0.0597 3 C3 -0.8380 -2.6905 -0.5868 C.ar 1 ****1 -0.0356 4 C4 -0.1695 -1.5535 -0.1486 C.ar 1 ****1 0.0763 5 C5 -0.9195 -0.4523 0.2801 C.ar 1 ****1 0.0405 6 C6 -2.3365 -0.5064 0.1552 C.ar 1 ****1 -0.0493 7 N1 1.1663 -1.5596 -0.1661 N.ar 1 ****1 -0.2322 8 C7 1.7979 -0.4556 0.2572 C.ar 1 ****1 0.1287 9 N2 1.1883 0.6353 0.7437 N.ar 1 ****1 -0.2169 10 C8 -0.1581 0.6202 0.7869 C.ar 1 ****1 0.1342 11 C9 3.2859 -0.4143 0.1065 C.3 1 ****1 -0.0045 12 N3 -0.7219 1.7839 1.3437 N.pl3 1 ****1 -0.2986 13 C10 -1.8437 1.9317 2.1880 C.ar 1 ****1 0.0367 14 C11 -2.5732 3.1387 2.1767 C.ar 1 ****1 -0.0292 15 C12 -3.7593 3.2383 2.9260 C.ar 1 ****1 -0.0557 16 C13 -4.2042 2.1707 3.7040 C.ar 1 ****1 -0.0430 17 C14 -3.4431 1.0105 3.7722 C.ar 1 ****1 0.0427 18 C15 -2.2619 0.8966 3.0413 C.ar 1 ****1 -0.0219 19 C16 -2.1613 4.3318 1.3556 C.3 1 ****1 -0.0380 20 Cl1 -3.9815 -0.3083 4.7379 Cl 1 ****1 -0.0835 21 H -4.0158 -1.6860 -0.3328 H 1 ****1 0.0618 22 H -2.6960 -3.6304 -0.9508 H 1 ****1 0.0618 23 H -0.2851 -3.5106 -0.8814 H 1 ****1 0.0639 24 H -2.8953 0.3279 0.3935 H 1 ****1 0.0625 25 H 3.6303 -1.3467 -0.2896 H 1 ****1 0.0308 26 H 3.7366 -0.2444 1.0619 H 1 ****1 0.0308 27 H 3.5549 0.3778 -0.5607 H 1 ****1 0.0308 28 H -0.2637 2.6229 1.1084 H 1 ****1 0.1536 29 H -4.3068 4.1127 2.8996 H 1 ****1 0.0621 30 H -5.0921 2.2416 4.2252 H 1 ****1 0.0632 31 H -1.6884 0.0430 3.1277 H 1 ****1 0.0651 32 H -1.2478 4.1138 0.8430 H 1 ****1 0.0278 33 H -2.0171 5.1747 1.9987 H 1 ****1 0.0278 34 H -2.9265 4.5547 0.6417 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 14 15 ar 17 14 19 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 13 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 15 29 1 32 16 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000410 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.7156 0.1947 0.7130 C.ar 1 ****1 -0.0610 2 C2 4.4386 -1.1518 0.8924 C.ar 1 ****1 -0.0597 3 C3 3.1179 -1.6008 0.8173 C.ar 1 ****1 -0.0356 4 C4 2.0580 -0.7389 0.5605 C.ar 1 ****1 0.0763 5 C5 2.3260 0.6209 0.3581 C.ar 1 ****1 0.0407 6 C6 3.6693 1.0767 0.4524 C.ar 1 ****1 -0.0493 7 N1 0.8249 -1.2511 0.5279 N.ar 1 ****1 -0.2322 8 C7 -0.1895 -0.4043 0.3019 C.ar 1 ****1 0.1287 9 N2 -0.0576 0.9129 0.1032 N.ar 1 ****1 -0.2167 10 C8 1.1923 1.4210 0.0980 C.ar 1 ****1 0.1368 11 C9 -1.5769 -0.9645 0.2862 C.3 1 ****1 -0.0045 12 N3 1.2923 2.8123 -0.1493 N.pl3 1 ****1 -0.2843 13 C10 2.0350 3.4490 -1.1657 C.ar 1 ****1 0.0383 14 C11 2.3449 4.8234 -1.0982 C.ar 1 ****1 -0.0259 15 C12 1.8859 5.6557 0.0694 C.3 1 ****1 -0.0245 16 C13 0.6603 5.0356 0.7198 C.3 1 ****1 -0.0327 17 C14 0.9463 3.5789 1.0532 C.3 1 ****1 0.0189 18 C15 2.4536 2.7422 -2.3074 C.ar 1 ****1 -0.0400 19 C16 3.2023 3.3556 -3.3153 C.ar 1 ****1 -0.0600 20 C17 3.5397 4.6992 -3.2096 C.ar 1 ****1 -0.0614 21 C18 3.1115 5.4322 -2.1065 C.ar 1 ****1 -0.0568 22 H 5.6864 0.5398 0.7718 H 1 ****1 0.0618 23 H 5.2036 -1.8185 1.0803 H 1 ****1 0.0618 24 H 2.9229 -2.6045 0.9570 H 1 ****1 0.0639 25 H 3.8732 2.0804 0.3254 H 1 ****1 0.0625 26 H -1.5373 -2.0201 0.4564 H 1 ****1 0.0308 27 H -2.0280 -0.7733 -0.6650 H 1 ****1 0.0308 28 H -2.1575 -0.5007 1.0560 H 1 ****1 0.0308 29 H 1.6419 6.6392 -0.2742 H 1 ****1 0.0314 30 H 2.6740 5.7007 0.7917 H 1 ****1 0.0314 31 H -0.1683 5.0911 0.0451 H 1 ****1 0.0284 32 H 0.4249 5.5677 1.6178 H 1 ****1 0.0284 33 H 0.0765 3.1474 1.5028 H 1 ****1 0.0468 34 H 1.7780 3.5444 1.7255 H 1 ****1 0.0468 35 H 2.2016 1.7460 -2.4031 H 1 ****1 0.0636 36 H 3.5046 2.8108 -4.1380 H 1 ****1 0.0618 37 H 4.1049 5.1514 -3.9451 H 1 ****1 0.0618 38 H 3.3591 6.4310 -2.0283 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 18 ar 17 14 15 1 18 15 16 1 19 16 17 1 20 17 12 1 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 14 ar 25 1 22 1 26 2 23 1 27 3 24 1 28 6 25 1 29 11 26 1 30 11 27 1 31 11 28 1 32 15 29 1 33 15 30 1 34 16 31 1 35 16 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000411 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7343 0.4479 -0.6391 C.ar 1 ****1 -0.0610 2 C2 -2.8416 -0.8964 -0.3158 C.ar 1 ****1 -0.0597 3 C3 -1.6912 -1.6294 -0.0104 C.ar 1 ****1 -0.0356 4 C4 -0.4279 -1.0493 -0.0022 C.ar 1 ****1 0.0763 5 C5 -0.3204 0.3208 -0.2581 C.ar 1 ****1 0.0404 6 C6 -1.4827 1.0554 -0.6100 C.ar 1 ****1 -0.0493 7 N1 0.6345 -1.8252 0.2357 N.ar 1 ****1 -0.2322 8 C7 1.8445 -1.2453 0.2122 C.ar 1 ****1 0.1287 9 N2 2.0629 0.0692 0.0500 N.ar 1 ****1 -0.2169 10 C8 0.9802 0.8426 -0.1524 C.ar 1 ****1 0.1342 11 C9 3.0411 -2.1361 0.3419 C.3 1 ****1 -0.0045 12 N3 1.2514 2.2263 -0.2756 N.pl3 1 ****1 -0.2989 13 C10 0.6383 3.2516 0.4869 C.ar 1 ****1 0.0325 14 C11 0.5123 4.5214 -0.0896 C.ar 1 ****1 -0.0393 15 C12 0.2666 3.0808 1.8269 C.ar 1 ****1 -0.0393 16 C13 -0.2688 4.1477 2.5592 C.ar 1 ****1 -0.0426 17 C14 -0.4210 5.4036 1.9636 C.ar 1 ****1 0.0519 18 C15 -0.0305 5.5871 0.6344 C.ar 1 ****1 -0.0426 19 C16 -0.9549 6.5017 2.7126 C.1 1 ****1 0.0992 20 N4 -1.3820 7.3989 3.3170 N.1 1 ****1 -0.1909 21 H -3.5725 0.9913 -0.8982 H 1 ****1 0.0618 22 H -3.7667 -1.3535 -0.3008 H 1 ****1 0.0618 23 H -1.7826 -2.6322 0.2160 H 1 ****1 0.0639 24 H -1.3983 2.0560 -0.8481 H 1 ****1 0.0625 25 H 2.7198 -3.1493 0.4646 H 1 ****1 0.0308 26 H 3.6165 -1.8387 1.1935 H 1 ****1 0.0308 27 H 3.6420 -2.0569 -0.5399 H 1 ****1 0.0308 28 H 1.9200 2.4985 -0.9450 H 1 ****1 0.1536 29 H 0.8241 4.6726 -1.0617 H 1 ****1 0.0636 30 H 0.3883 2.1607 2.2781 H 1 ****1 0.0636 31 H -0.5518 4.0066 3.5416 H 1 ****1 0.0631 32 H -0.1429 6.5102 0.1869 H 1 ****1 0.0631 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 3 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 18 32 1 @MOLECULE DC-LH-0000412 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6545 -0.5797 0.2145 C.ar 1 ****1 0.0418 2 C2 -2.7315 0.6423 -0.4379 C.ar 1 ****1 -0.0413 3 C3 -1.5610 1.3670 -0.6754 C.ar 1 ****1 -0.0342 4 C4 -0.3137 0.9021 -0.2747 C.ar 1 ****1 0.0764 5 C5 -0.2311 -0.3310 0.3886 C.ar 1 ****1 0.0418 6 C6 -1.4190 -1.0712 0.6294 C.ar 1 ****1 -0.0309 7 N1 0.7530 1.6601 -0.5323 N.ar 1 ****1 -0.2322 8 C7 1.9437 1.2128 -0.1097 C.ar 1 ****1 0.1287 9 N2 2.1389 0.0554 0.5318 N.ar 1 ****1 -0.2169 10 C8 1.0651 -0.7121 0.7850 C.ar 1 ****1 0.1342 11 C9 3.1517 2.0434 -0.4040 C.3 1 ****1 -0.0045 12 N3 1.2595 -1.9414 1.4688 N.pl3 1 ****1 -0.2989 13 C10 2.3739 -2.3201 2.2531 C.ar 1 ****1 0.0325 14 C11 3.1341 -1.3907 2.9782 C.ar 1 ****1 -0.0393 15 C12 2.6576 -3.6816 2.4344 C.ar 1 ****1 -0.0393 16 C13 3.6931 -4.0996 3.2816 C.ar 1 ****1 -0.0426 17 C14 4.4506 -3.1577 3.9825 C.ar 1 ****1 0.0519 18 C15 4.1681 -1.8009 3.8292 C.ar 1 ****1 -0.0426 19 Cl1 -4.0866 -1.4802 0.5176 Cl 1 ****1 -0.0835 20 C16 5.4929 -3.5829 4.8710 C.1 1 ****1 0.0992 21 N4 6.3309 -3.9290 5.5976 N.1 1 ****1 -0.1909 22 H -3.6446 1.0124 -0.7449 H 1 ****1 0.0633 23 H -1.6241 2.2745 -1.1627 H 1 ****1 0.0639 24 H -1.3663 -1.9801 1.1154 H 1 ****1 0.0640 25 H 2.8553 2.9349 -0.9162 H 1 ****1 0.0308 26 H 3.8265 1.4860 -1.0196 H 1 ****1 0.0308 27 H 3.6377 2.3037 0.5130 H 1 ****1 0.0308 28 H 0.5368 -2.6050 1.3878 H 1 ****1 0.1536 29 H 2.9273 -0.3841 2.8828 H 1 ****1 0.0636 30 H 2.0943 -4.3878 1.9354 H 1 ****1 0.0636 31 H 3.8966 -5.1058 3.3880 H 1 ****1 0.0631 32 H 4.7218 -1.0980 4.3434 H 1 ****1 0.0631 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 14 ar 23 20 21 3 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 16 31 1 34 18 32 1 @MOLECULE DC-LH-0000413 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9637 -0.5074 -0.3000 C.ar 1 ****1 -0.0610 2 C2 -2.6340 -1.8318 -0.0495 C.ar 1 ****1 -0.0597 3 C3 -1.2927 -2.1962 0.0895 C.ar 1 ****1 -0.0356 4 C4 -0.2633 -1.2685 -0.0120 C.ar 1 ****1 0.0763 5 C5 -0.5852 0.0713 -0.2662 C.ar 1 ****1 0.0404 6 C6 -1.9484 0.4411 -0.4120 C.ar 1 ****1 -0.0493 7 N1 0.9922 -1.6987 0.1335 N.ar 1 ****1 -0.2322 8 C7 1.9717 -0.7913 0.0164 C.ar 1 ****1 0.1287 9 N2 1.7822 0.5111 -0.2372 N.ar 1 ****1 -0.2169 10 C8 0.5144 0.9433 -0.3791 C.ar 1 ****1 0.1342 11 C9 3.3822 -1.2606 0.1907 C.3 1 ****1 -0.0045 12 N3 0.2813 2.3207 -0.6514 N.pl3 1 ****1 -0.2989 13 C10 1.2029 3.2636 -1.1572 C.ar 1 ****1 0.0324 14 C11 2.2195 2.8990 -2.0480 C.ar 1 ****1 -0.0399 15 C12 1.0435 4.6268 -0.8613 C.ar 1 ****1 -0.0399 16 C13 1.9211 5.5887 -1.3842 C.ar 1 ****1 -0.0511 17 C14 2.9620 5.1970 -2.2329 C.ar 1 ****1 -0.0026 18 C15 3.0976 3.8501 -2.5726 C.ar 1 ****1 -0.0511 19 C16 3.9085 6.2160 -2.7528 C.2 1 ****1 0.0717 20 O1 4.8604 5.6675 -3.5344 O.co2 1 ****1 -0.5446 21 O2 3.8833 7.4062 -2.5219 O.co2 1 ****1 -0.5446 22 H -3.9516 -0.2272 -0.4024 H 1 ****1 0.0618 23 H -3.3761 -2.5441 0.0337 H 1 ****1 0.0618 24 H -1.0592 -3.1845 0.2732 H 1 ****1 0.0639 25 H -2.1909 1.4257 -0.6035 H 1 ****1 0.0625 26 H 3.3866 -2.3125 0.3863 H 1 ****1 0.0308 27 H 3.8313 -0.7431 1.0126 H 1 ****1 0.0308 28 H 3.9372 -1.0615 -0.7022 H 1 ****1 0.0308 29 H -0.6262 2.6543 -0.4659 H 1 ****1 0.1536 30 H 2.3220 1.9094 -2.3221 H 1 ****1 0.0636 31 H 0.2684 4.9262 -0.2493 H 1 ****1 0.0636 32 H 1.7987 6.5846 -1.1429 H 1 ****1 0.0625 33 H 3.8501 3.5555 -3.2145 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 ar 23 19 21 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 18 33 1 @MOLECULE DC-LH-0000414 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.2149 0.1810 -2.7793 C.ar 1 ****1 -0.0610 2 C2 3.6207 -0.9375 -3.3393 C.ar 1 ****1 -0.0597 3 C3 2.4458 -1.4505 -2.7808 C.ar 1 ****1 -0.0356 4 C4 1.8083 -0.8385 -1.7074 C.ar 1 ****1 0.0763 5 C5 2.3471 0.3458 -1.2023 C.ar 1 ****1 0.0404 6 C6 3.5982 0.8010 -1.7000 C.ar 1 ****1 -0.0493 7 N1 0.7024 -1.3989 -1.2083 N.ar 1 ****1 -0.2322 8 C7 0.0912 -0.7694 -0.1932 C.ar 1 ****1 0.1287 9 N2 0.4519 0.4289 0.2948 N.ar 1 ****1 -0.2169 10 C8 1.5515 0.9958 -0.2397 C.ar 1 ****1 0.1342 11 C9 -1.0571 -1.4765 0.4593 C.3 1 ****1 -0.0045 12 N3 1.8415 2.2948 0.2323 N.pl3 1 ****1 -0.2989 13 C10 2.2904 3.4099 -0.5105 C.ar 1 ****1 0.0324 14 C11 3.0047 4.4113 0.1560 C.ar 1 ****1 -0.0398 15 C12 2.0589 3.5566 -1.8871 C.ar 1 ****1 -0.0398 16 C13 2.5808 4.6451 -2.5932 C.ar 1 ****1 -0.0479 17 C14 3.2932 5.6388 -1.9192 C.ar 1 ****1 0.0368 18 C15 3.5150 5.5110 -0.5403 C.ar 1 ****1 -0.0479 19 C16 3.7950 6.8163 -2.6820 C.2 1 ****1 0.2438 20 N4 3.8865 7.9895 -1.9667 N.am 1 ****1 -0.3144 21 O1 4.0624 6.7206 -3.8812 O.2 1 ****1 -0.2702 22 C17 4.2885 9.2235 -2.5897 C.3 1 ****1 0.0004 23 H 5.1020 0.5482 -3.1579 H 1 ****1 0.0618 24 H 4.0430 -1.3904 -4.1649 H 1 ****1 0.0618 25 H 2.0386 -2.3115 -3.1783 H 1 ****1 0.0639 26 H 4.0577 1.6084 -1.2505 H 1 ****1 0.0625 27 H -1.2269 -2.4110 -0.0334 H 1 ****1 0.0308 28 H -1.9362 -0.8706 0.3877 H 1 ****1 0.0308 29 H -0.8284 -1.6528 1.4896 H 1 ****1 0.0308 30 H 1.7153 2.4416 1.1976 H 1 ****1 0.1536 31 H 3.1567 4.3373 1.1741 H 1 ****1 0.0636 32 H 1.4950 2.8505 -2.3857 H 1 ****1 0.0636 33 H 2.4392 4.7138 -3.6131 H 1 ****1 0.0626 34 H 4.0569 6.2314 -0.0378 H 1 ****1 0.0626 35 H 3.6718 7.9842 -1.0059 H 1 ****1 0.1487 36 H 4.4827 9.0521 -3.6279 H 1 ****1 0.0426 37 H 5.1757 9.5894 -2.1165 H 1 ****1 0.0426 38 H 3.5059 9.9460 -2.4877 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 am 23 19 21 2 24 20 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 20 35 1 38 22 36 1 39 22 37 1 40 22 38 1 @MOLECULE DC-LH-0000415 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3664 0.8699 -1.6363 C.ar 1 ****1 -0.0610 2 C2 -2.3094 -0.4425 -2.0846 C.ar 1 ****1 -0.0597 3 C3 -1.1066 -1.1504 -2.0098 C.ar 1 ****1 -0.0356 4 C4 0.0526 -0.5789 -1.5010 C.ar 1 ****1 0.0763 5 C5 0.0008 0.7442 -1.0466 C.ar 1 ****1 0.0404 6 C6 -1.2191 1.4640 -1.1176 C.ar 1 ****1 -0.0493 7 N1 1.1730 -1.3074 -1.4895 N.ar 1 ****1 -0.2322 8 C7 2.2894 -0.7144 -1.0423 C.ar 1 ****1 0.1287 9 N2 2.3559 0.5442 -0.5895 N.ar 1 ****1 -0.2169 10 C8 1.2210 1.2699 -0.5963 C.ar 1 ****1 0.1342 11 C9 3.5569 -1.5104 -1.0510 C.3 1 ****1 -0.0045 12 N3 1.2796 2.6176 -0.1630 N.pl3 1 ****1 -0.2989 13 C10 2.3925 3.4724 -0.2631 C.ar 1 ****1 0.0324 14 C11 2.5932 4.4866 0.6784 C.ar 1 ****1 -0.0398 15 C12 3.2800 3.3834 -1.3470 C.ar 1 ****1 -0.0398 16 C13 4.3576 4.2624 -1.4793 C.ar 1 ****1 -0.0479 17 C14 4.5672 5.2489 -0.5160 C.ar 1 ****1 0.0368 18 C15 3.6766 5.3630 0.5599 C.ar 1 ****1 -0.0479 19 C16 5.7188 6.1817 -0.6754 C.2 1 ****1 0.2441 20 N4 6.2185 6.6980 0.5018 N.am 1 ****1 -0.3116 21 O1 6.1657 6.4400 -1.7812 O.2 1 ****1 -0.2702 22 C17 7.3449 7.6027 0.5356 C.3 1 ****1 0.0091 23 C18 7.2716 8.4579 1.7860 C.3 1 ****1 -0.0495 24 H -3.2505 1.3999 -1.6868 H 1 ****1 0.0618 25 H -3.1526 -0.8942 -2.4721 H 1 ****1 0.0618 26 H -1.0789 -2.1269 -2.3425 H 1 ****1 0.0639 27 H -1.2567 2.4389 -0.7812 H 1 ****1 0.0625 28 H 3.3602 -2.4900 -1.4341 H 1 ****1 0.0308 29 H 3.9368 -1.5872 -0.0537 H 1 ****1 0.0308 30 H 4.2797 -1.0233 -1.6716 H 1 ****1 0.0308 31 H 0.4657 2.9907 0.2464 H 1 ****1 0.1536 32 H 1.9361 4.5892 1.4676 H 1 ****1 0.0636 33 H 3.1332 2.6531 -2.0612 H 1 ****1 0.0636 34 H 4.9958 4.1822 -2.2864 H 1 ****1 0.0626 35 H 3.8212 6.0984 1.2694 H 1 ****1 0.0626 36 H 5.7919 6.4406 1.3509 H 1 ****1 0.1490 37 H 7.3220 8.2328 -0.3289 H 1 ****1 0.0459 38 H 8.2543 7.0388 0.5429 H 1 ****1 0.0459 39 H 6.3625 9.0221 1.7793 H 1 ****1 0.0245 40 H 8.1064 9.1268 1.8101 H 1 ****1 0.0245 41 H 7.2942 7.8280 2.6507 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 am 23 19 21 2 24 20 22 1 25 22 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 20 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 @MOLECULE DC-LH-0000416 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3406 -0.6817 1.6594 C.ar 1 ****1 -0.0610 2 C2 -1.5230 -1.8026 0.8624 C.ar 1 ****1 -0.0597 3 C3 -0.9381 -1.8542 -0.4052 C.ar 1 ****1 -0.0356 4 C4 -0.1742 -0.8077 -0.9054 C.ar 1 ****1 0.0763 5 C5 0.0296 0.3219 -0.0994 C.ar 1 ****1 0.0404 6 C6 -0.5618 0.3724 1.1888 C.ar 1 ****1 -0.0493 7 N1 0.3371 -0.9294 -2.1332 N.ar 1 ****1 -0.2322 8 C7 1.0699 0.0911 -2.5961 C.ar 1 ****1 0.1287 9 N2 1.3531 1.2018 -1.9017 N.ar 1 ****1 -0.2169 10 C8 0.8461 1.3207 -0.6572 C.ar 1 ****1 0.1342 11 C9 1.6416 -0.0269 -3.9753 C.3 1 ****1 -0.0045 12 N3 1.1906 2.4601 0.1262 N.pl3 1 ****1 -0.2989 13 C10 2.2406 3.3731 -0.1107 C.ar 1 ****1 0.0324 14 C11 2.1802 4.6839 0.3850 C.ar 1 ****1 -0.0398 15 C12 3.4084 2.9792 -0.7755 C.ar 1 ****1 -0.0398 16 C13 4.4547 3.8708 -1.0166 C.ar 1 ****1 -0.0479 17 C14 4.3679 5.1849 -0.5550 C.ar 1 ****1 0.0368 18 C15 3.2316 5.5849 0.1578 C.ar 1 ****1 -0.0479 19 C16 5.4673 6.1610 -0.7793 C.2 1 ****1 0.2443 20 N4 6.2211 5.9788 -1.9216 N.am 1 ****1 -0.3085 21 O1 5.6470 7.0754 0.0276 O.2 1 ****1 -0.2702 22 C17 7.2937 6.8471 -2.2915 C.3 1 ****1 0.0235 23 C18 7.2739 7.5647 -3.6122 C.3 1 ****1 -0.0328 24 C19 8.2505 6.4492 -3.3822 C.3 1 ****1 -0.0328 25 H -1.7783 -0.6296 2.5926 H 1 ****1 0.0618 26 H -2.0884 -2.5952 1.2046 H 1 ****1 0.0618 27 H -1.0779 -2.6949 -0.9873 H 1 ****1 0.0639 28 H -0.4129 1.2013 1.7853 H 1 ****1 0.0625 29 H 1.3369 -0.9562 -4.4094 H 1 ****1 0.0308 30 H 2.7097 0.0092 -3.9230 H 1 ****1 0.0308 31 H 1.2865 0.7822 -4.5789 H 1 ****1 0.0308 32 H 0.6345 2.6293 0.9208 H 1 ****1 0.1536 33 H 1.3537 4.9889 0.9225 H 1 ****1 0.0636 34 H 3.4979 2.0024 -1.0962 H 1 ****1 0.0636 35 H 5.2908 3.5590 -1.5351 H 1 ****1 0.0626 36 H 3.1666 6.5496 0.5188 H 1 ****1 0.0626 37 H 6.0100 5.2164 -2.5076 H 1 ****1 0.1493 38 H 7.3910 7.1473 -1.2691 H 1 ****1 0.0498 39 H 7.6213 8.5747 -3.6772 H 1 ****1 0.0284 40 H 6.5253 7.7745 -4.3474 H 1 ****1 0.0284 41 H 9.2941 6.6638 -3.2829 H 1 ****1 0.0284 42 H 8.4864 5.5346 -3.8850 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 am 23 19 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 22 1 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 11 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 18 36 1 40 20 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 @MOLECULE DC-LH-0000417 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5038 -0.7682 0.9045 C.ar 1 ****1 -0.0610 2 C2 -2.8193 -0.5701 0.5125 C.ar 1 ****1 -0.0597 3 C3 -3.1564 0.5624 -0.2323 C.ar 1 ****1 -0.0356 4 C4 -2.2092 1.5094 -0.6008 C.ar 1 ****1 0.0763 5 C5 -0.8718 1.3088 -0.2255 C.ar 1 ****1 0.0404 6 C6 -0.5340 0.1622 0.5396 C.ar 1 ****1 -0.0493 7 N1 -2.6240 2.5821 -1.2791 N.ar 1 ****1 -0.2322 8 C7 -1.7002 3.4940 -1.6049 C.ar 1 ****1 0.1287 9 N2 -0.3926 3.3838 -1.3329 N.ar 1 ****1 -0.2169 10 C8 0.0314 2.3024 -0.6480 C.ar 1 ****1 0.1342 11 C9 -2.1631 4.7620 -2.2545 C.3 1 ****1 -0.0045 12 N3 1.4075 2.1986 -0.2880 N.pl3 1 ****1 -0.2989 13 C10 2.4367 3.1421 -0.5057 C.ar 1 ****1 0.0324 14 C11 2.1787 4.5179 -0.5320 C.ar 1 ****1 -0.0398 15 C12 3.7715 2.7254 -0.6321 C.ar 1 ****1 -0.0398 16 C13 4.8046 3.6614 -0.8011 C.ar 1 ****1 -0.0479 17 C14 4.5184 5.0312 -0.8362 C.ar 1 ****1 0.0368 18 C15 3.1971 5.4559 -0.7129 C.ar 1 ****1 -0.0479 19 C16 5.6450 6.0048 -0.9024 C.2 1 ****1 0.2441 20 N4 5.3779 7.2078 -1.5267 N.am 1 ****1 -0.3111 21 O1 6.7271 5.7128 -0.4277 O.2 1 ****1 -0.2702 22 C17 6.3820 8.2439 -1.6236 C.3 1 ****1 0.0147 23 C18 6.1264 9.0623 -2.8512 C.3 1 ****1 -0.0254 24 C19 7.0385 10.2136 -3.1933 C.3 1 ****1 -0.0485 25 C20 5.6241 10.4830 -2.7637 C.3 1 ****1 -0.0485 26 H -1.2460 -1.5977 1.4618 H 1 ****1 0.0618 27 H -3.5458 -1.2563 0.7699 H 1 ****1 0.0618 28 H -4.1386 0.6997 -0.5175 H 1 ****1 0.0639 29 H 0.4455 0.0155 0.8299 H 1 ****1 0.0625 30 H -3.2202 4.7159 -2.4136 H 1 ****1 0.0308 31 H -1.6660 4.8834 -3.1942 H 1 ****1 0.0308 32 H -1.9338 5.5922 -1.6197 H 1 ****1 0.0308 33 H 1.6731 1.3675 0.1681 H 1 ****1 0.1536 34 H 1.2080 4.8482 -0.4144 H 1 ****1 0.0636 35 H 3.9962 1.7187 -0.6004 H 1 ****1 0.0636 36 H 5.7796 3.3379 -0.9000 H 1 ****1 0.0626 37 H 2.9715 6.4621 -0.7553 H 1 ****1 0.0626 38 H 4.4859 7.3629 -1.9135 H 1 ****1 0.1490 39 H 7.3523 7.7974 -1.6865 H 1 ****1 0.0465 40 H 6.3373 8.8705 -0.7574 H 1 ****1 0.0465 41 H 5.7880 8.1774 -3.3487 H 1 ****1 0.0316 42 H 7.3297 10.3812 -4.2092 H 1 ****1 0.0269 43 H 8.0033 10.5372 -2.8627 H 1 ****1 0.0269 44 H 4.9087 10.8419 -3.4738 H 1 ****1 0.0269 45 H 5.1658 11.0772 -2.0010 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 am 23 19 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 23 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 11 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0000418 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2526 -0.9479 1.2435 C.ar 1 ****1 -0.0610 2 C2 -0.9761 -2.0306 2.0648 C.ar 1 ****1 -0.0597 3 C3 0.1452 -1.9980 2.8968 C.ar 1 ****1 -0.0356 4 C4 1.0071 -0.9086 2.9290 C.ar 1 ****1 0.0763 5 C5 0.7695 0.1678 2.0629 C.ar 1 ****1 0.0404 6 C6 -0.3810 0.1394 1.2292 C.ar 1 ****1 -0.0493 7 N1 2.0258 -0.9375 3.7909 N.ar 1 ****1 -0.2322 8 C7 2.8453 0.1215 3.8077 C.ar 1 ****1 0.1287 9 N2 2.7543 1.1705 2.9796 N.ar 1 ****1 -0.2169 10 C8 1.7331 1.1967 2.1028 C.ar 1 ****1 0.1342 11 C9 3.9344 0.1475 4.8340 C.3 1 ****1 -0.0045 12 N3 1.6540 2.2580 1.1596 N.pl3 1 ****1 -0.2989 13 C10 2.6169 3.2376 0.8325 C.ar 1 ****1 0.0324 14 C11 2.2088 4.4110 0.1807 C.ar 1 ****1 -0.0398 15 C12 3.9889 3.0568 1.0363 C.ar 1 ****1 -0.0398 16 C13 4.9208 4.0320 0.6584 C.ar 1 ****1 -0.0479 17 C14 4.5161 5.1648 -0.0459 C.ar 1 ****1 0.0370 18 C15 3.1438 5.3647 -0.2490 C.ar 1 ****1 -0.0479 19 C16 5.4716 6.2155 -0.5137 C.2 1 ****1 0.2466 20 N4 6.7852 5.8880 -0.8983 N.am 1 ****1 -0.2975 21 O1 5.0575 7.3671 -0.5356 O.2 1 ****1 -0.2700 22 C17 7.6638 6.9900 -1.2948 C.3 1 ****1 0.0150 23 C18 7.7719 7.0739 -2.8188 C.3 1 ****1 -0.0371 24 C19 7.2389 4.5866 -1.3953 C.3 1 ****1 0.0150 25 C20 7.2926 4.5962 -2.9209 C.3 1 ****1 -0.0371 26 C21 8.1819 5.7304 -3.4273 C.3 1 ****1 -0.0502 27 H -2.0958 -0.9474 0.6486 H 1 ****1 0.0618 28 H -1.5955 -2.8560 2.0613 H 1 ****1 0.0618 29 H 0.3396 -2.8078 3.5063 H 1 ****1 0.0639 30 H -0.5741 0.9368 0.6031 H 1 ****1 0.0625 31 H 3.8911 -0.7449 5.4227 H 1 ****1 0.0308 32 H 3.8065 0.9998 5.4682 H 1 ****1 0.0308 33 H 4.8842 0.2063 4.3448 H 1 ****1 0.0308 34 H 0.8060 2.3184 0.6632 H 1 ****1 0.1536 35 H 1.2037 4.5754 0.0145 H 1 ****1 0.0636 36 H 4.3224 2.1844 1.4754 H 1 ****1 0.0636 37 H 5.9159 3.9107 0.9036 H 1 ****1 0.0626 38 H 2.8174 6.2230 -0.7200 H 1 ****1 0.0626 39 H 8.6377 6.8288 -0.8819 H 1 ****1 0.0464 40 H 7.2523 7.9071 -0.9280 H 1 ****1 0.0464 41 H 8.5050 7.8099 -3.0753 H 1 ****1 0.0280 42 H 6.8119 7.3402 -3.2092 H 1 ****1 0.0280 43 H 6.5589 3.8271 -1.0701 H 1 ****1 0.0464 44 H 8.2179 4.3877 -1.0121 H 1 ****1 0.0464 45 H 6.3030 4.7285 -3.3056 H 1 ****1 0.0280 46 H 7.7018 3.6656 -3.2547 H 1 ****1 0.0280 47 H 8.0977 5.7901 -4.4923 H 1 ****1 0.0266 48 H 9.1909 5.5229 -3.1379 H 1 ****1 0.0266 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 am 23 19 21 2 24 20 22 1 25 20 24 1 26 22 23 1 27 24 25 1 28 25 26 1 29 26 23 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000419 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.5358 2.2927 -0.2093 C.ar 1 ****1 -0.0610 2 C2 -3.9405 1.0040 0.1068 C.ar 1 ****1 -0.0597 3 C3 -3.0870 0.1689 0.8307 C.ar 1 ****1 -0.0356 4 C4 -1.8294 0.5844 1.2471 C.ar 1 ****1 0.0763 5 C5 -1.3996 1.8768 0.9134 C.ar 1 ****1 0.0404 6 C6 -2.2717 2.7285 0.1837 C.ar 1 ****1 -0.0493 7 N1 -1.0827 -0.2776 1.9412 N.ar 1 ****1 -0.2322 8 C7 0.1338 0.1327 2.3174 C.ar 1 ****1 0.1287 9 N2 0.6548 1.3327 2.0325 N.ar 1 ****1 -0.2169 10 C8 -0.0917 2.1996 1.3236 C.ar 1 ****1 0.1342 11 C9 0.9746 -0.8024 3.1291 C.3 1 ****1 -0.0045 12 N3 0.4777 3.4310 0.9059 N.pl3 1 ****1 -0.2989 13 C10 1.8284 3.8079 0.7656 C.ar 1 ****1 0.0324 14 C11 2.1355 5.0719 0.2370 C.ar 1 ****1 -0.0398 15 C12 2.8898 2.9217 0.9498 C.ar 1 ****1 -0.0398 16 C13 4.2099 3.2953 0.6964 C.ar 1 ****1 -0.0479 17 C14 4.5226 4.5843 0.2867 C.ar 1 ****1 0.0370 18 C15 3.4659 5.4649 0.0114 C.ar 1 ****1 -0.0479 19 C16 5.9254 5.0545 0.0847 C.2 1 ****1 0.2466 20 O1 6.1319 5.8900 -0.7867 O.2 1 ****1 -0.2700 21 N4 6.9448 4.5827 0.9076 N.am 1 ****1 -0.2975 22 C17 6.8817 3.6455 2.0245 C.3 1 ****1 0.0150 23 C18 8.2005 3.8100 2.7612 C.3 1 ****1 -0.0357 24 C19 9.1488 4.2242 1.6457 C.3 1 ****1 -0.0357 25 C20 8.2820 5.1418 0.7952 C.3 1 ****1 0.0150 26 H -4.1651 2.9230 -0.7306 H 1 ****1 0.0618 27 H -4.8681 0.6640 -0.1918 H 1 ****1 0.0618 28 H -3.4006 -0.7864 1.0633 H 1 ****1 0.0639 29 H -1.9647 3.6835 -0.0589 H 1 ****1 0.0625 30 H 0.4427 -1.7180 3.2830 H 1 ****1 0.0308 31 H 1.1943 -0.3541 4.0755 H 1 ****1 0.0308 32 H 1.8878 -1.0035 2.6091 H 1 ****1 0.0308 33 H -0.1741 4.1328 0.6782 H 1 ****1 0.1536 34 H 1.3694 5.7250 0.0097 H 1 ****1 0.0636 35 H 2.6934 1.9646 1.2822 H 1 ****1 0.0636 36 H 4.9656 2.6027 0.8153 H 1 ****1 0.0626 37 H 3.6666 6.4070 -0.3590 H 1 ****1 0.0626 38 H 6.7748 2.6428 1.6667 H 1 ****1 0.0465 39 H 6.0429 3.8385 2.6602 H 1 ****1 0.0465 40 H 8.5102 2.8897 3.2106 H 1 ****1 0.0281 41 H 8.1554 4.5128 3.5667 H 1 ****1 0.0281 42 H 9.4787 3.3751 1.0843 H 1 ****1 0.0281 43 H 10.0433 4.6923 2.0000 H 1 ****1 0.0281 44 H 8.6104 5.1362 -0.2231 H 1 ****1 0.0465 45 H 8.3266 6.1606 1.1192 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 21 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 11 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0000420 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2977 -0.2768 2.5093 C.ar 1 ****1 -0.0610 2 C2 -2.6439 0.0166 2.3455 C.ar 1 ****1 -0.0597 3 C3 -3.0266 1.2635 1.8426 C.ar 1 ****1 -0.0356 4 C4 -2.0944 2.2222 1.4648 C.ar 1 ****1 0.0763 5 C5 -0.7344 1.9039 1.5595 C.ar 1 ****1 0.0404 6 C6 -0.3451 0.6612 2.1228 C.ar 1 ****1 -0.0493 7 N1 -2.5322 3.4044 1.0224 N.ar 1 ****1 -0.2322 8 C7 -1.6082 4.3031 0.6551 C.ar 1 ****1 0.1287 9 N2 -0.2888 4.0727 0.6242 N.ar 1 ****1 -0.2169 10 C8 0.1487 2.8740 1.0520 C.ar 1 ****1 0.1342 11 C9 -2.0765 5.6670 0.2538 C.3 1 ****1 -0.0045 12 N3 1.5365 2.5503 0.9603 N.pl3 1 ****1 -0.2989 13 C10 2.5858 3.3750 0.4925 C.ar 1 ****1 0.0324 14 C11 2.5896 4.7607 0.6710 C.ar 1 ****1 -0.0398 15 C12 3.7255 2.7824 -0.0766 C.ar 1 ****1 -0.0398 16 C13 4.7875 3.5654 -0.5549 C.ar 1 ****1 -0.0479 17 C14 4.7339 4.9586 -0.4454 C.ar 1 ****1 0.0368 18 C15 3.6486 5.5469 0.2097 C.ar 1 ****1 -0.0479 19 C16 5.8350 5.8007 -1.0065 C.2 1 ****1 0.2443 20 O1 6.9749 5.3684 -1.0718 O.2 1 ****1 -0.2702 21 N4 5.4503 7.0565 -1.4456 N.am 1 ****1 -0.3085 22 C17 6.3730 8.0238 -2.0244 C.3 1 ****1 0.0234 23 C18 5.8996 9.4596 -1.7423 C.3 1 ****1 -0.0345 24 C19 5.3297 9.9632 -3.0613 C.3 1 ****1 -0.0513 25 C20 6.2495 9.3291 -4.0873 C.3 1 ****1 -0.0513 26 C21 6.4473 7.9113 -3.5581 C.3 1 ****1 -0.0345 27 H -1.0061 -1.1805 2.9133 H 1 ****1 0.0618 28 H -3.3603 -0.6834 2.5942 H 1 ****1 0.0618 29 H -4.0316 1.4785 1.7491 H 1 ****1 0.0639 30 H 0.6574 0.4501 2.2475 H 1 ****1 0.0625 31 H -3.1432 5.7128 0.3239 H 1 ****1 0.0308 32 H -1.7765 5.8650 -0.7540 H 1 ****1 0.0308 33 H -1.6446 6.3983 0.9047 H 1 ****1 0.0308 34 H 1.7927 1.6474 1.2575 H 1 ****1 0.1536 35 H 1.7959 5.2118 1.1522 H 1 ****1 0.0636 36 H 3.7827 1.7542 -0.1441 H 1 ****1 0.0636 37 H 5.6081 3.1130 -0.9873 H 1 ****1 0.0626 38 H 3.6293 6.5686 0.3537 H 1 ****1 0.0626 39 H 4.5024 7.3090 -1.3621 H 1 ****1 0.1493 40 H 7.3245 7.8145 -1.5819 H 1 ****1 0.0498 41 H 6.7212 10.0707 -1.4317 H 1 ****1 0.0283 42 H 5.1739 9.4925 -0.9566 H 1 ****1 0.0283 43 H 5.3692 11.0311 -3.1158 H 1 ****1 0.0266 44 H 4.2994 9.7109 -3.2021 H 1 ****1 0.0266 45 H 7.1819 9.8514 -4.1400 H 1 ****1 0.0266 46 H 5.8479 9.3523 -5.0787 H 1 ****1 0.0266 47 H 7.4012 7.5308 -3.8584 H 1 ****1 0.0283 48 H 5.7067 7.2404 -3.9408 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 22 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000421 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5016 0.1492 3.3421 C.ar 1 ****1 -0.0610 2 C2 -2.8515 0.3982 3.1423 C.ar 1 ****1 -0.0597 3 C3 -3.2518 1.4567 2.3195 C.ar 1 ****1 -0.0356 4 C4 -2.3358 2.2831 1.6806 C.ar 1 ****1 0.0763 5 C5 -0.9721 2.0247 1.8658 C.ar 1 ****1 0.0404 6 C6 -0.5635 0.9576 2.7097 C.ar 1 ****1 -0.0493 7 N1 -2.7905 3.2907 0.9250 N.ar 1 ****1 -0.2322 8 C7 -1.8775 4.0768 0.3386 C.ar 1 ****1 0.1287 9 N2 -0.5567 3.8948 0.4192 N.ar 1 ****1 -0.2169 10 C8 -0.1018 2.8793 1.1709 C.ar 1 ****1 0.1342 11 C9 -2.3436 5.2403 -0.4782 C.3 1 ****1 -0.0045 12 N3 1.2987 2.6694 1.2765 N.pl3 1 ****1 -0.2989 13 C10 2.3411 3.4493 0.7307 C.ar 1 ****1 0.0324 14 C11 2.2228 4.8165 0.4602 C.ar 1 ****1 -0.0398 15 C12 3.5925 2.8512 0.5360 C.ar 1 ****1 -0.0398 16 C13 4.6782 3.5900 0.0496 C.ar 1 ****1 -0.0479 17 C14 4.5366 4.9504 -0.2638 C.ar 1 ****1 0.0368 18 C15 3.2875 5.5488 -0.0833 C.ar 1 ****1 -0.0479 19 C16 5.7220 5.7056 -0.7787 C.2 1 ****1 0.2443 20 O1 6.6194 5.0962 -1.3678 O.2 1 ****1 -0.2702 21 N4 5.7692 7.0632 -0.5277 N.am 1 ****1 -0.3085 22 C17 6.8903 7.9251 -0.9260 C.3 1 ****1 0.0234 23 C18 7.0108 9.1507 -0.0030 C.3 1 ****1 -0.0345 24 C19 5.9219 10.1965 -0.2420 C.3 1 ****1 -0.0514 25 C20 5.8291 10.5937 -1.7121 C.3 1 ****1 -0.0529 26 C21 5.6675 9.3796 -2.6220 C.3 1 ****1 -0.0514 27 C22 6.7814 8.3595 -2.3947 C.3 1 ****1 -0.0345 28 H -1.1976 -0.6257 3.9521 H 1 ****1 0.0618 29 H -3.5598 -0.1967 3.6001 H 1 ****1 0.0618 30 H -4.2601 1.6291 2.1827 H 1 ****1 0.0639 31 H 0.4426 0.7799 2.8553 H 1 ****1 0.0625 32 H -3.4128 5.2792 -0.4658 H 1 ****1 0.0308 33 H -2.0025 5.1279 -1.4862 H 1 ****1 0.0308 34 H -1.9489 6.1458 -0.0670 H 1 ****1 0.0308 35 H 1.5778 1.8809 1.7958 H 1 ****1 0.1536 36 H 1.3326 5.2966 0.6653 H 1 ****1 0.0636 37 H 3.7164 1.8502 0.7545 H 1 ****1 0.0636 38 H 5.5924 3.1289 -0.0798 H 1 ****1 0.0626 39 H 3.1476 6.5354 -0.3516 H 1 ****1 0.0626 40 H 5.0098 7.4758 -0.0561 H 1 ****1 0.1493 41 H 7.7827 7.3434 -0.8249 H 1 ****1 0.0498 42 H 7.9636 9.6084 -0.1688 H 1 ****1 0.0283 43 H 6.9005 8.8023 1.0026 H 1 ****1 0.0283 44 H 6.1449 11.0673 0.3384 H 1 ****1 0.0266 45 H 4.9836 9.7710 0.0469 H 1 ****1 0.0266 46 H 6.7225 11.1148 -1.9864 H 1 ****1 0.0265 47 H 4.9666 11.2152 -1.8332 H 1 ****1 0.0265 48 H 5.6945 9.7029 -3.6416 H 1 ****1 0.0266 49 H 4.7320 8.9121 -2.3961 H 1 ****1 0.0266 50 H 7.7119 8.7952 -2.6936 H 1 ****1 0.0283 51 H 6.5496 7.4905 -2.9744 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000422 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4099 -0.1284 3.2879 C.ar 1 ****1 -0.0610 2 C2 -2.7635 0.1472 3.1520 C.ar 1 ****1 -0.0597 3 C3 -3.1761 1.1982 2.3288 C.ar 1 ****1 -0.0356 4 C4 -2.2703 1.9967 1.6449 C.ar 1 ****1 0.0763 5 C5 -0.8987 1.7646 1.8229 C.ar 1 ****1 0.0404 6 C6 -0.4797 0.6745 2.6313 C.ar 1 ****1 -0.0493 7 N1 -2.7472 2.9519 0.8421 N.ar 1 ****1 -0.2322 8 C7 -1.8549 3.7111 0.1954 C.ar 1 ****1 0.1287 9 N2 -0.5285 3.6240 0.3502 N.ar 1 ****1 -0.2169 10 C8 -0.0483 2.6718 1.1678 C.ar 1 ****1 0.1342 11 C9 -2.3578 4.7162 -0.7927 C.3 1 ****1 -0.0045 12 N3 1.3605 2.5929 1.3841 N.pl3 1 ****1 -0.2989 13 C10 2.3532 3.4165 0.7986 C.ar 1 ****1 0.0324 14 C11 2.2498 3.8978 -0.5124 C.ar 1 ****1 -0.0398 15 C12 3.5297 3.6948 1.5097 C.ar 1 ****1 -0.0398 16 C13 4.5277 4.5081 0.9610 C.ar 1 ****1 -0.0479 17 C14 4.3722 5.0450 -0.3208 C.ar 1 ****1 0.0368 18 C15 3.2392 4.7145 -1.0679 C.ar 1 ****1 -0.0479 19 C16 5.4423 5.9253 -0.8715 C.2 1 ****1 0.2443 20 O1 6.5794 5.8596 -0.4205 O.2 1 ****1 -0.2702 21 N4 5.0542 6.8058 -1.8621 N.am 1 ****1 -0.3083 22 C17 5.9829 7.7756 -2.4437 C.3 1 ****1 0.0276 23 C18 5.2353 8.7611 -3.3519 C.3 1 ****1 -0.0109 24 C19 4.8624 8.1247 -4.6856 C.3 1 ****1 0.0493 25 O2 6.0132 7.5853 -5.3298 O.3 1 ****1 -0.3796 26 C20 6.6206 6.5510 -4.5556 C.3 1 ****1 0.0493 27 C21 7.1161 7.1002 -3.2264 C.3 1 ****1 -0.0109 28 H -1.0955 -0.9206 3.8699 H 1 ****1 0.0618 29 H -3.4617 -0.4213 3.6564 H 1 ****1 0.0618 30 H -4.1855 1.3864 2.2262 H 1 ****1 0.0639 31 H 0.5275 0.4744 2.7337 H 1 ****1 0.0625 32 H -3.4270 4.6849 -0.8205 H 1 ****1 0.0308 33 H -1.9690 4.4878 -1.7630 H 1 ****1 0.0308 34 H -2.0371 5.6944 -0.5010 H 1 ****1 0.0308 35 H 1.6743 1.8949 2.0034 H 1 ****1 0.1536 36 H 1.4262 3.6444 -1.0803 H 1 ****1 0.0636 37 H 3.6613 3.2939 2.4515 H 1 ****1 0.0636 38 H 5.3811 4.7122 1.5041 H 1 ****1 0.0626 39 H 3.1325 5.0732 -2.0297 H 1 ****1 0.0626 40 H 4.1251 6.7803 -2.1866 H 1 ****1 0.1493 41 H 6.4259 8.3087 -1.6285 H 1 ****1 0.0500 42 H 5.8626 9.6084 -3.5351 H 1 ****1 0.0305 43 H 4.3327 9.0529 -2.8569 H 1 ****1 0.0305 44 H 4.4228 8.8677 -5.3177 H 1 ****1 0.0560 45 H 4.1682 7.3310 -4.5039 H 1 ****1 0.0560 46 H 7.4480 6.1445 -5.0988 H 1 ****1 0.0560 47 H 5.8936 5.7894 -4.3653 H 1 ****1 0.0560 48 H 7.8874 7.8183 -3.4119 H 1 ****1 0.0305 49 H 7.4897 6.2848 -2.6428 H 1 ****1 0.0305 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 @MOLECULE DC-LH-0000423 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3820 0.7287 4.0657 C.ar 1 ****1 -0.0610 2 C2 -2.7170 0.8394 3.7078 C.ar 1 ****1 -0.0597 3 C3 -3.0771 1.6576 2.6343 C.ar 1 ****1 -0.0356 4 C4 -2.1385 2.3793 1.9058 C.ar 1 ****1 0.0763 5 C5 -0.7818 2.2528 2.2371 C.ar 1 ****1 0.0404 6 C6 -0.4168 1.4134 3.3273 C.ar 1 ****1 -0.0493 7 N1 -2.5792 3.1670 0.9207 N.ar 1 ****1 -0.2322 8 C7 -1.6660 3.8673 0.2370 C.ar 1 ****1 0.1287 9 N2 -0.3477 3.7904 0.4376 N.ar 1 ****1 -0.2169 10 C8 0.1023 2.9923 1.4223 C.ar 1 ****1 0.1342 11 C9 -2.1414 4.8022 -0.8304 C.3 1 ****1 -0.0045 12 N3 1.5043 2.9229 1.6549 N.pl3 1 ****1 -0.2989 13 C10 2.5303 3.5999 0.9509 C.ar 1 ****1 0.0324 14 C11 2.3619 4.8735 0.3921 C.ar 1 ****1 -0.0398 15 C12 3.8102 3.0275 0.8952 C.ar 1 ****1 -0.0398 16 C13 4.8751 3.6899 0.2696 C.ar 1 ****1 -0.0479 17 C14 4.6823 4.9548 -0.2975 C.ar 1 ****1 0.0368 18 C15 3.4209 5.5460 -0.2266 C.ar 1 ****1 -0.0479 19 C16 5.7872 5.7328 -0.9347 C.2 1 ****1 0.2443 20 O1 5.7187 6.9459 -1.0310 O.2 1 ****1 -0.2702 21 N4 6.8467 4.9860 -1.4106 N.am 1 ****1 -0.3081 22 C17 7.9497 5.5845 -2.1587 C.3 1 ****1 0.0330 23 C18 7.6317 5.6808 -3.6548 C.3 1 ****1 0.0060 24 C19 7.6141 4.2995 -4.3103 C.3 1 ****1 -0.0320 25 N5 8.8565 3.5550 -4.0822 N.4 1 ****1 0.2271 26 C20 9.1474 3.4157 -2.6553 C.3 1 ****1 -0.0320 27 C21 9.2341 4.7735 -1.9607 C.3 1 ****1 0.0060 28 H -1.1052 0.1454 4.8707 H 1 ****1 0.0618 29 H -3.4398 0.3207 4.2309 H 1 ****1 0.0618 30 H -4.0730 1.7286 2.3733 H 1 ****1 0.0639 31 H 0.5795 1.3095 3.5758 H 1 ****1 0.0625 32 H -3.2094 4.7668 -0.8858 H 1 ****1 0.0308 33 H -1.7255 4.5097 -1.7719 H 1 ****1 0.0308 34 H -1.8292 5.7986 -0.5968 H 1 ****1 0.0308 35 H 1.7950 2.3365 2.3904 H 1 ****1 0.1536 36 H 1.4354 5.3258 0.4380 H 1 ****1 0.0636 37 H 3.9702 2.1020 1.3228 H 1 ****1 0.0636 38 H 5.8046 3.2434 0.2270 H 1 ****1 0.0626 39 H 3.2685 6.4827 -0.6320 H 1 ****1 0.0626 40 H 6.8592 4.0165 -1.2398 H 1 ****1 0.1493 41 H 8.0900 6.5754 -1.7799 H 1 ****1 0.0502 42 H 8.3768 6.2830 -4.1313 H 1 ****1 0.0335 43 H 6.6619 6.1191 -3.7659 H 1 ****1 0.0335 44 H 7.4755 4.4214 -5.3642 H 1 ****1 0.0814 45 H 6.8144 3.7408 -3.8707 H 1 ****1 0.0814 46 H 9.6268 4.0515 -4.5301 H 1 ****1 0.2013 47 H 8.7457 2.6213 -4.4776 H 1 ****1 0.2013 48 H 10.0817 2.9070 -2.5400 H 1 ****1 0.0814 49 H 8.3506 2.8613 -2.2052 H 1 ****1 0.0814 50 H 10.0582 5.3211 -2.3680 H 1 ****1 0.0335 51 H 9.3701 4.6078 -0.9123 H 1 ****1 0.0335 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000424 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.0863 3.6043 5.1820 C.ar 1 ****1 -0.0610 2 C2 4.1440 2.4716 5.9769 C.ar 1 ****1 -0.0597 3 C3 3.3265 1.3754 5.6827 C.ar 1 ****1 -0.0356 4 C4 2.4577 1.3734 4.5956 C.ar 1 ****1 0.0763 5 C5 2.4355 2.4928 3.7583 C.ar 1 ****1 0.0404 6 C6 3.2346 3.6162 4.0856 C.ar 1 ****1 -0.0493 7 N1 1.6504 0.3247 4.4138 N.ar 1 ****1 -0.2322 8 C7 0.7699 0.3876 3.4009 C.ar 1 ****1 0.1287 9 N2 0.6949 1.3914 2.5030 N.ar 1 ****1 -0.2169 10 C8 1.5476 2.4246 2.6697 C.ar 1 ****1 0.1342 11 C9 -0.2205 -0.7361 3.3024 C.3 1 ****1 -0.0045 12 N3 1.4552 3.4910 1.7370 N.pl3 1 ****1 -0.2989 13 C10 2.5178 4.1053 1.0266 C.ar 1 ****1 0.0324 14 C11 2.3845 5.4497 0.6476 C.ar 1 ****1 -0.0398 15 C12 3.6952 3.4322 0.6738 C.ar 1 ****1 -0.0398 16 C13 4.7405 4.1060 0.0251 C.ar 1 ****1 -0.0479 17 C14 4.6274 5.4704 -0.2790 C.ar 1 ****1 0.0368 18 C15 3.4310 6.1315 0.0089 C.ar 1 ****1 -0.0479 19 C16 5.7625 6.2235 -0.8880 C.2 1 ****1 0.2443 20 O1 5.5542 7.1976 -1.6157 O.2 1 ****1 -0.2702 21 N4 7.0181 5.7742 -0.5434 N.am 1 ****1 -0.3081 22 C17 8.2592 6.4170 -0.9716 C.3 1 ****1 0.0330 23 C18 9.3892 5.3843 -1.0466 C.3 1 ****1 0.0061 24 C19 9.8969 4.9773 0.3404 C.3 1 ****1 -0.0304 25 N5 10.2668 6.1050 1.2010 N.4 1 ****1 0.2332 26 C20 9.1796 7.0874 1.2989 C.3 1 ****1 -0.0304 27 C21 8.6514 7.5781 -0.0514 C.3 1 ****1 0.0061 28 C22 11.5328 6.7156 0.7990 C.3 1 ****1 -0.0431 29 H 4.6681 4.4279 5.4015 H 1 ****1 0.0618 30 H 4.7875 2.4365 6.7829 H 1 ****1 0.0618 31 H 3.3690 0.5424 6.2905 H 1 ****1 0.0639 32 H 3.1824 4.4618 3.4962 H 1 ****1 0.0625 33 H -0.0310 -1.4476 4.0788 H 1 ****1 0.0308 34 H -0.1244 -1.2137 2.3497 H 1 ****1 0.0308 35 H -1.2120 -0.3480 3.4084 H 1 ****1 0.0308 36 H 0.5524 3.8435 1.5640 H 1 ****1 0.1536 37 H 1.5008 5.9458 0.8423 H 1 ****1 0.0636 38 H 3.7944 2.4289 0.8938 H 1 ****1 0.0636 39 H 5.5993 3.5939 -0.2302 H 1 ****1 0.0626 40 H 3.3166 7.1242 -0.2489 H 1 ****1 0.0626 41 H 7.0835 4.9728 0.0247 H 1 ****1 0.1493 42 H 8.0930 6.8275 -1.9457 H 1 ****1 0.0502 43 H 10.2024 5.8035 -1.6015 H 1 ****1 0.0335 44 H 9.0016 4.5084 -1.5237 H 1 ****1 0.0335 45 H 10.7585 4.3559 0.2130 H 1 ****1 0.0815 46 H 9.0888 4.4722 0.8269 H 1 ****1 0.0815 47 H 10.4162 5.7311 2.1382 H 1 ****1 0.2030 48 H 9.5406 7.9337 1.8452 H 1 ****1 0.0815 49 H 8.3643 6.5951 1.7866 H 1 ****1 0.0815 50 H 9.4134 8.1564 -0.5308 H 1 ****1 0.0335 51 H 7.7758 8.1656 0.1302 H 1 ****1 0.0335 52 H 11.4340 7.1273 -0.1837 H 1 ****1 0.0777 53 H 12.3029 5.9728 0.7987 H 1 ****1 0.0777 54 H 11.7881 7.4938 1.4876 H 1 ****1 0.0777 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 28 1 30 26 27 1 31 27 22 1 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0000425 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9477 -0.3840 1.5660 C.ar 1 ****1 -0.0610 2 C2 -2.1702 -1.5556 0.8550 C.ar 1 ****1 -0.0597 3 C3 -1.4328 -1.8133 -0.3031 C.ar 1 ****1 -0.0356 4 C4 -0.4803 -0.9229 -0.7817 C.ar 1 ****1 0.0763 5 C5 -0.2832 0.2844 -0.0962 C.ar 1 ****1 0.0404 6 C6 -1.0126 0.5364 1.0946 C.ar 1 ****1 -0.0493 7 N1 0.2195 -1.2678 -1.8671 N.ar 1 ****1 -0.2322 8 C7 1.1488 -0.4049 -2.2961 C.ar 1 ****1 0.1287 9 N2 1.3785 0.7953 -1.7557 N.ar 1 ****1 -0.2169 10 C8 0.6764 1.1407 -0.6608 C.ar 1 ****1 0.1342 11 C9 2.0140 -0.8007 -3.4497 C.3 1 ****1 -0.0045 12 N3 0.9273 2.4161 -0.0815 N.pl3 1 ****1 -0.2989 13 C10 2.0907 3.1929 -0.2974 C.ar 1 ****1 0.0324 14 C11 2.0463 4.5892 -0.2014 C.ar 1 ****1 -0.0398 15 C12 3.3426 2.5883 -0.4879 C.ar 1 ****1 -0.0398 16 C13 4.4990 3.3447 -0.6809 C.ar 1 ****1 -0.0479 17 C14 4.4228 4.7357 -0.7042 C.ar 1 ****1 0.0370 18 C15 3.2012 5.3565 -0.4125 C.ar 1 ****1 -0.0479 19 C16 5.6223 5.5839 -0.9557 C.2 1 ****1 0.2467 20 O1 5.7111 6.6393 -0.3455 O.2 1 ****1 -0.2700 21 N4 6.5988 5.1556 -1.8671 N.am 1 ****1 -0.2932 22 C17 7.7557 6.0329 -2.0718 C.3 1 ****1 0.0385 23 C18 7.5419 6.8985 -3.3206 C.3 1 ****1 0.0635 24 O2 7.2945 6.0766 -4.4781 O.3 1 ****1 -0.3767 25 C19 6.1386 5.2463 -4.2799 C.3 1 ****1 0.0635 26 C20 6.3172 4.3379 -3.0561 C.3 1 ****1 0.0385 27 H -2.4700 -0.1960 2.4360 H 1 ****1 0.0618 28 H -2.8772 -2.2331 1.1807 H 1 ****1 0.0618 29 H -1.6008 -2.6914 -0.8185 H 1 ****1 0.0639 30 H -0.8490 1.4109 1.6177 H 1 ****1 0.0625 31 H 1.7317 -1.7753 -3.7893 H 1 ****1 0.0308 32 H 3.0380 -0.8138 -3.1395 H 1 ****1 0.0308 33 H 1.8914 -0.0962 -4.2456 H 1 ****1 0.0308 34 H 0.2381 2.7869 0.5157 H 1 ****1 0.1536 35 H 1.1556 5.0580 0.0267 H 1 ****1 0.0636 36 H 3.4095 1.5585 -0.4852 H 1 ****1 0.0636 37 H 5.4092 2.8746 -0.8061 H 1 ****1 0.0626 38 H 3.1507 6.3855 -0.3525 H 1 ****1 0.0626 39 H 8.6347 5.4365 -2.2001 H 1 ****1 0.0487 40 H 7.8704 6.6686 -1.2188 H 1 ****1 0.0487 41 H 8.4172 7.4899 -3.4912 H 1 ****1 0.0575 42 H 6.6919 7.5280 -3.1595 H 1 ****1 0.0575 43 H 5.9914 4.6385 -5.1482 H 1 ****1 0.0575 44 H 5.2901 5.8769 -4.1154 H 1 ****1 0.0575 45 H 7.1330 3.6670 -3.2274 H 1 ****1 0.0487 46 H 5.4188 3.7790 -2.8963 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE DC-LH-0000426 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9871 2.0129 0.3995 C.ar 1 ****1 -0.0610 2 C2 -3.4017 0.7214 0.1053 C.ar 1 ****1 -0.0597 3 C3 -2.4542 -0.2579 -0.2089 C.ar 1 ****1 -0.0356 4 C4 -1.0919 0.0177 -0.2353 C.ar 1 ****1 0.0763 5 C5 -0.6673 1.3035 0.1147 C.ar 1 ****1 0.0404 6 C6 -1.6260 2.3036 0.4158 C.ar 1 ****1 -0.0493 7 N1 -0.2431 -0.9434 -0.6128 N.ar 1 ****1 -0.2322 8 C7 1.0604 -0.6279 -0.6710 C.ar 1 ****1 0.1287 9 N2 1.5806 0.5536 -0.3093 N.ar 1 ****1 -0.2169 10 C8 0.7213 1.5065 0.0953 C.ar 1 ****1 0.1342 11 C9 2.0034 -1.6539 -1.2170 C.3 1 ****1 -0.0045 12 N3 1.2385 2.7429 0.5632 N.pl3 1 ****1 -0.2989 13 C10 2.4482 3.3521 0.1796 C.ar 1 ****1 0.0324 14 C11 3.1214 4.1945 1.0723 C.ar 1 ****1 -0.0398 15 C12 2.9277 3.2615 -1.1324 C.ar 1 ****1 -0.0398 16 C13 4.0844 3.9421 -1.5263 C.ar 1 ****1 -0.0479 17 C14 4.7814 4.7446 -0.6154 C.ar 1 ****1 0.0370 18 C15 4.2592 4.9062 0.6713 C.ar 1 ****1 -0.0479 19 C16 5.9896 5.4773 -1.1024 C.2 1 ****1 0.2467 20 O1 6.0055 5.8157 -2.2799 O.2 1 ****1 -0.2700 21 N4 7.0562 5.7636 -0.2342 N.am 1 ****1 -0.2960 22 C17 8.1908 6.5038 -0.8007 C.3 1 ****1 0.0240 23 C18 9.2995 5.5832 -1.3254 C.3 1 ****1 0.0096 24 S1 9.9422 4.4390 -0.0464 S.3 1 ****1 -0.1577 25 C19 8.3477 3.8121 0.5794 C.3 1 ****1 0.0096 26 C20 7.4119 4.9621 0.9443 C.3 1 ****1 0.0240 27 H -3.6803 2.7495 0.6040 H 1 ****1 0.0618 28 H -4.4060 0.4845 0.1184 H 1 ****1 0.0618 29 H -2.7758 -1.2138 -0.4278 H 1 ****1 0.0639 30 H -1.3111 3.2581 0.6497 H 1 ****1 0.0625 31 H 1.4602 -2.5422 -1.4637 H 1 ****1 0.0308 32 H 2.7463 -1.8827 -0.4817 H 1 ****1 0.0308 33 H 2.4779 -1.2703 -2.0961 H 1 ****1 0.0308 34 H 0.6935 3.2254 1.2261 H 1 ****1 0.1536 35 H 2.7745 4.2925 2.0393 H 1 ****1 0.0636 36 H 2.4196 2.6834 -1.8199 H 1 ****1 0.0636 37 H 4.4265 3.8520 -2.4958 H 1 ****1 0.0626 38 H 4.7158 5.5553 1.3310 H 1 ****1 0.0626 39 H 8.6016 7.1342 -0.0399 H 1 ****1 0.0473 40 H 7.8233 7.0704 -1.6306 H 1 ****1 0.0473 41 H 10.1077 6.1891 -1.6784 H 1 ****1 0.0392 42 H 8.8780 4.9864 -2.1071 H 1 ****1 0.0392 43 H 8.5239 3.2150 1.4497 H 1 ****1 0.0392 44 H 7.8860 3.2281 -0.1892 H 1 ****1 0.0392 45 H 7.8984 5.5924 1.6591 H 1 ****1 0.0473 46 H 6.5133 4.5468 1.3505 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE DC-LH-0000427 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8039 5.8430 -2.7128 C.ar 1 ****1 -0.0610 2 C2 -2.0605 6.4190 -2.6377 C.ar 1 ****1 -0.0597 3 C3 -2.8215 6.2683 -1.4749 C.ar 1 ****1 -0.0356 4 C4 -2.3557 5.5738 -0.3650 C.ar 1 ****1 0.0763 5 C5 -1.0787 5.0122 -0.4125 C.ar 1 ****1 0.0404 6 C6 -0.3255 5.1246 -1.6203 C.ar 1 ****1 -0.0493 7 N1 -3.1540 5.4792 0.7032 N.ar 1 ****1 -0.2322 8 C7 -2.6979 4.8001 1.7654 C.ar 1 ****1 0.1287 9 N2 -1.4832 4.2479 1.8548 N.ar 1 ****1 -0.2169 10 C8 -0.6770 4.3857 0.7873 C.ar 1 ****1 0.1342 11 C9 -3.5985 4.6755 2.9527 C.3 1 ****1 -0.0045 12 N3 0.6022 3.8437 0.9805 N.pl3 1 ****1 -0.2989 13 C10 1.8345 4.4119 0.6162 C.ar 1 ****1 0.0324 14 C11 2.0420 5.7891 0.4736 C.ar 1 ****1 -0.0398 15 C12 2.8918 3.5447 0.3565 C.ar 1 ****1 -0.0398 16 C13 4.0971 4.0278 -0.1527 C.ar 1 ****1 -0.0479 17 C14 4.2969 5.3971 -0.3658 C.ar 1 ****1 0.0368 18 C15 3.2542 6.2792 -0.0359 C.ar 1 ****1 -0.0479 19 C16 5.5732 5.9692 -0.9349 C.2 1 ****1 0.2443 20 O1 5.6728 7.1588 -1.1600 O.2 1 ****1 -0.2702 21 N4 6.5962 5.0624 -1.1731 N.am 1 ****1 -0.3072 22 C17 7.8981 5.4494 -1.6706 C.3 1 ****1 0.0371 23 C18 8.9019 5.6901 -0.5637 C.ar 1 ****1 -0.0303 24 C19 9.7905 4.6644 -0.2034 C.ar 1 ****1 -0.0571 25 C20 10.7711 4.8648 0.7726 C.ar 1 ****1 -0.0615 26 C21 10.8869 6.0988 1.4045 C.ar 1 ****1 -0.0617 27 C22 9.9920 7.1185 1.0871 C.ar 1 ****1 -0.0615 28 C23 8.9930 6.9119 0.1232 C.ar 1 ****1 -0.0571 29 H -0.2308 5.9445 -3.5650 H 1 ****1 0.0618 30 H -2.4334 6.9567 -3.4357 H 1 ****1 0.0618 31 H -3.7635 6.6881 -1.4394 H 1 ****1 0.0639 32 H 0.5951 4.6625 -1.6850 H 1 ****1 0.0625 33 H -4.5306 5.1583 2.7455 H 1 ****1 0.0308 34 H -3.1376 5.1386 3.8001 H 1 ****1 0.0308 35 H -3.7716 3.6406 3.1620 H 1 ****1 0.0308 36 H 0.6411 2.9645 1.4219 H 1 ****1 0.1536 37 H 1.2971 6.4496 0.7455 H 1 ****1 0.0636 38 H 2.7830 2.5354 0.5422 H 1 ****1 0.0636 39 H 4.8551 3.3642 -0.3763 H 1 ****1 0.0626 40 H 3.3808 7.2947 -0.1693 H 1 ****1 0.0626 41 H 6.4276 4.1090 -0.9947 H 1 ****1 0.1493 42 H 7.7930 6.3502 -2.2385 H 1 ****1 0.0512 43 H 8.2666 4.6429 -2.2695 H 1 ****1 0.0512 44 H 9.7184 3.7456 -0.6678 H 1 ****1 0.0621 45 H 11.4108 4.0953 1.0251 H 1 ****1 0.0618 46 H 11.6299 6.2577 2.1029 H 1 ****1 0.0618 47 H 10.0642 8.0311 1.5635 H 1 ****1 0.0618 48 H 8.3185 7.6653 -0.0830 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0000428 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7886 4.2846 -2.6353 C.ar 1 ****1 -0.0610 2 C2 -2.0168 4.8952 -2.4265 C.ar 1 ****1 -0.0597 3 C3 -2.6202 4.8224 -1.1682 C.ar 1 ****1 -0.0356 4 C4 -2.0073 4.1889 -0.0938 C.ar 1 ****1 0.0763 5 C5 -0.7198 3.6729 -0.2671 C.ar 1 ****1 0.0404 6 C6 -0.1453 3.6678 -1.5656 C.ar 1 ****1 -0.0493 7 N1 -2.6695 4.1039 1.0628 N.ar 1 ****1 -0.2322 8 C7 -2.0523 3.4903 2.0833 C.ar 1 ****1 0.1287 9 N2 -0.7799 3.0628 2.0651 N.ar 1 ****1 -0.2169 10 C8 -0.1045 3.2119 0.9096 C.ar 1 ****1 0.1342 11 C9 -2.8509 3.2472 3.3257 C.3 1 ****1 -0.0045 12 N3 1.2739 2.9081 0.9960 N.pl3 1 ****1 -0.2989 13 C10 2.3718 3.7624 0.6995 C.ar 1 ****1 0.0324 14 C11 2.2373 5.0308 0.1206 C.ar 1 ****1 -0.0398 15 C12 3.6734 3.2957 0.9420 C.ar 1 ****1 -0.0398 16 C13 4.7988 4.0639 0.6021 C.ar 1 ****1 -0.0479 17 C14 4.6451 5.2956 -0.0430 C.ar 1 ****1 0.0368 18 C15 3.3561 5.7874 -0.2569 C.ar 1 ****1 -0.0479 19 C16 5.8088 6.0855 -0.5585 C.2 1 ****1 0.2443 20 O1 5.7537 7.3016 -0.6344 O.2 1 ****1 -0.2702 21 N4 6.8808 5.3299 -0.9881 N.am 1 ****1 -0.3072 22 C17 8.0674 5.8953 -1.6021 C.3 1 ****1 0.0385 23 C18 9.1919 5.9869 -0.6035 C.ar 1 ****1 -0.0120 24 C19 9.3253 7.1668 0.1494 C.ar 1 ****1 -0.0557 25 C20 10.3089 7.2837 1.1329 C.ar 1 ****1 -0.0614 26 C21 11.1758 6.2234 1.3814 C.ar 1 ****1 -0.0604 27 C22 11.0643 5.0487 0.6392 C.ar 1 ****1 -0.0431 28 C23 10.0760 4.9274 -0.3438 C.ar 1 ****1 0.0456 29 Cl1 9.9818 3.4259 -1.1953 Cl 1 ****1 -0.0832 30 H -0.3569 4.2875 -3.5726 H 1 ****1 0.0618 31 H -2.4824 5.4005 -3.1965 H 1 ****1 0.0618 32 H -3.5488 5.2519 -1.0328 H 1 ****1 0.0639 33 H 0.7619 3.2004 -1.7186 H 1 ****1 0.0625 34 H -3.8385 3.6382 3.1972 H 1 ****1 0.0308 35 H -2.3795 3.7341 4.1537 H 1 ****1 0.0308 36 H -2.9055 2.1954 3.5145 H 1 ****1 0.0308 37 H 1.5002 1.9984 1.2968 H 1 ****1 0.1536 38 H 1.2927 5.4175 -0.0318 H 1 ****1 0.0636 39 H 3.8059 2.3700 1.3787 H 1 ****1 0.0636 40 H 5.7442 3.7179 0.8293 H 1 ****1 0.0626 41 H 3.2259 6.7126 -0.6950 H 1 ****1 0.0626 42 H 6.8379 4.3533 -0.8716 H 1 ****1 0.1493 43 H 7.8411 6.8754 -1.9669 H 1 ****1 0.0512 44 H 8.3736 5.2607 -2.4074 H 1 ****1 0.0512 45 H 8.6868 7.9580 -0.0277 H 1 ****1 0.0621 46 H 10.3935 8.1569 1.6763 H 1 ****1 0.0618 47 H 11.8990 6.3067 2.1130 H 1 ****1 0.0618 48 H 11.7131 4.2657 0.8154 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 @MOLECULE DC-LH-0000429 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4965 1.3906 2.0619 C.ar 1 ****1 -0.0610 2 C2 -2.5222 0.6074 3.2066 C.ar 1 ****1 -0.0597 3 C3 -1.3465 0.4061 3.9347 C.ar 1 ****1 -0.0356 4 C4 -0.1373 0.9769 3.5552 C.ar 1 ****1 0.0763 5 C5 -0.1119 1.8084 2.4270 C.ar 1 ****1 0.0404 6 C6 -1.3016 1.9917 1.6730 C.ar 1 ****1 -0.0493 7 N1 0.9518 0.7006 4.2781 N.ar 1 ****1 -0.2322 8 C7 2.1056 1.2566 3.8843 C.ar 1 ****1 0.1287 9 N2 2.2300 2.1153 2.8655 N.ar 1 ****1 -0.2169 10 C8 1.1330 2.4040 2.1450 C.ar 1 ****1 0.1342 11 C9 3.3614 0.8727 4.6013 C.3 1 ****1 -0.0045 12 N3 1.2301 3.3330 1.0679 N.pl3 1 ****1 -0.2989 13 C10 2.3827 4.0274 0.6279 C.ar 1 ****1 0.0324 14 C11 2.2262 5.2817 0.0160 C.ar 1 ****1 -0.0398 15 C12 3.6708 3.4821 0.6807 C.ar 1 ****1 -0.0398 16 C13 4.7819 4.2020 0.2275 C.ar 1 ****1 -0.0479 17 C14 4.6193 5.4797 -0.3125 C.ar 1 ****1 0.0368 18 C15 3.3315 6.0082 -0.4433 C.ar 1 ****1 -0.0479 19 C16 5.8227 6.2224 -0.7754 C.2 1 ****1 0.2443 20 O1 6.8310 5.6158 -1.1282 O.2 1 ****1 -0.2702 21 N4 5.7364 7.5970 -0.7526 N.am 1 ****1 -0.3071 22 C17 6.8768 8.4029 -1.1254 C.3 1 ****1 0.0399 23 C18 6.5646 9.8686 -1.0313 C.ar 1 ****1 0.0048 24 C19 5.9921 10.5588 -2.1095 C.ar 1 ****1 -0.0543 25 C20 5.6801 11.9170 -1.9950 C.ar 1 ****1 -0.0613 26 C21 5.9303 12.5974 -0.8029 C.ar 1 ****1 -0.0590 27 C22 6.4933 11.9194 0.2761 C.ar 1 ****1 -0.0261 28 C23 6.8023 10.5673 0.1554 C.ar 1 ****1 0.1281 29 F1 7.3286 9.9311 1.2115 F 1 ****1 -0.2051 30 H -3.3540 1.5266 1.5040 H 1 ****1 0.0618 31 H -3.4058 0.1752 3.5191 H 1 ****1 0.0618 32 H -1.3770 -0.1846 4.7804 H 1 ****1 0.0639 33 H -1.2804 2.5788 0.8246 H 1 ****1 0.0625 34 H 3.1273 0.1866 5.3883 H 1 ****1 0.0308 35 H 3.8177 1.7477 5.0149 H 1 ****1 0.0308 36 H 4.0374 0.4092 3.9134 H 1 ****1 0.0308 37 H 0.3986 3.5125 0.5723 H 1 ****1 0.1536 38 H 1.2789 5.6753 -0.0971 H 1 ****1 0.0636 39 H 3.8035 2.5318 1.0608 H 1 ****1 0.0636 40 H 5.7247 3.7875 0.2926 H 1 ****1 0.0626 41 H 3.1956 6.9340 -0.8786 H 1 ****1 0.0626 42 H 4.8956 8.0317 -0.4817 H 1 ****1 0.1493 43 H 7.1540 8.1697 -2.1322 H 1 ****1 0.0513 44 H 7.6786 8.1849 -0.4512 H 1 ****1 0.0513 45 H 5.7998 10.0612 -2.9929 H 1 ****1 0.0622 46 H 5.2633 12.4180 -2.7952 H 1 ****1 0.0618 47 H 5.6991 13.5998 -0.7207 H 1 ****1 0.0618 48 H 6.6804 12.4171 1.1606 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 @MOLECULE DC-LH-0000430 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.5121 1.5412 4.2522 C.ar 1 ****1 -0.0610 2 C2 3.6424 0.1655 4.3689 C.ar 1 ****1 -0.0597 3 C3 2.8516 -0.6752 3.5799 C.ar 1 ****1 -0.0356 4 C4 1.9562 -0.1775 2.6404 C.ar 1 ****1 0.0763 5 C5 1.8918 1.2052 2.4498 C.ar 1 ****1 0.0404 6 C6 2.6318 2.0603 3.3086 C.ar 1 ****1 -0.0493 7 N1 1.2016 -1.0376 1.9499 N.ar 1 ****1 -0.2322 8 C7 0.3544 -0.5277 1.0430 C.ar 1 ****1 0.1287 9 N2 0.2759 0.7710 0.7118 N.ar 1 ****1 -0.2169 10 C8 1.0833 1.6187 1.3777 C.ar 1 ****1 0.1342 11 C9 -0.5659 -1.4810 0.3454 C.3 1 ****1 -0.0045 12 N3 1.0758 2.9438 0.8874 N.pl3 1 ****1 -0.2989 13 C10 2.1829 3.7195 0.4529 C.ar 1 ****1 0.0324 14 C11 1.9470 5.0256 -0.0007 C.ar 1 ****1 -0.0398 15 C12 3.5101 3.2734 0.4890 C.ar 1 ****1 -0.0398 16 C13 4.5698 4.1091 0.1169 C.ar 1 ****1 -0.0479 17 C14 4.3241 5.4093 -0.3320 C.ar 1 ****1 0.0368 18 C15 3.0012 5.8599 -0.4041 C.ar 1 ****1 -0.0479 19 C16 5.4863 6.2433 -0.7573 C.2 1 ****1 0.2443 20 O1 6.5453 5.7057 -1.0787 O.2 1 ****1 -0.2702 21 N4 5.3150 7.6082 -0.7462 N.am 1 ****1 -0.3072 22 C17 6.3941 8.4973 -1.1125 C.3 1 ****1 0.0374 23 C18 5.9646 9.9436 -1.0218 C.ar 1 ****1 -0.0274 24 C19 5.3919 10.5432 -2.1592 C.ar 1 ****1 -0.0568 25 C20 4.9585 11.8689 -2.1340 C.ar 1 ****1 -0.0614 26 C21 5.0821 12.6158 -0.9686 C.ar 1 ****1 -0.0615 27 C22 5.6311 12.0345 0.1733 C.ar 1 ****1 -0.0585 28 C23 6.0754 10.7006 0.1649 C.ar 1 ****1 -0.0458 29 C24 6.6280 10.1197 1.4381 C.3 1 ****1 -0.0394 30 H 4.0610 2.1716 4.8574 H 1 ****1 0.0618 31 H 4.3203 -0.2360 5.0355 H 1 ****1 0.0618 32 H 2.9353 -1.6970 3.6987 H 1 ****1 0.0639 33 H 2.5146 3.0827 3.2315 H 1 ****1 0.0625 34 H -0.3929 -2.4730 0.7072 H 1 ****1 0.0308 35 H -0.3816 -1.4483 -0.7081 H 1 ****1 0.0308 36 H -1.5809 -1.2028 0.5387 H 1 ****1 0.0308 37 H 0.1957 3.3827 0.8414 H 1 ****1 0.1536 38 H 0.9787 5.3804 -0.0386 H 1 ****1 0.0636 39 H 3.7109 2.3088 0.7962 H 1 ****1 0.0636 40 H 5.5400 3.7621 0.1746 H 1 ****1 0.0626 41 H 2.7999 6.8092 -0.7553 H 1 ****1 0.0626 42 H 4.4440 7.9852 -0.4848 H 1 ****1 0.1493 43 H 6.6956 8.2851 -2.1169 H 1 ****1 0.0512 44 H 7.2067 8.3418 -0.4340 H 1 ****1 0.0512 45 H 5.2909 9.9928 -3.0264 H 1 ****1 0.0621 46 H 4.5469 12.2943 -2.9794 H 1 ****1 0.0618 47 H 4.7681 13.5986 -0.9486 H 1 ****1 0.0618 48 H 5.7126 12.5918 1.0381 H 1 ****1 0.0620 49 H 6.6191 10.8666 2.2042 H 1 ****1 0.0278 50 H 7.6325 9.7900 1.2732 H 1 ****1 0.0278 51 H 6.0255 9.2895 1.7424 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @MOLECULE DC-LH-0000431 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2995 2.1407 1.5177 C.ar 1 ****1 -0.0610 2 C2 -4.3112 1.9360 0.5909 C.ar 1 ****1 -0.0597 3 C3 -4.1050 2.2813 -0.7468 C.ar 1 ****1 -0.0356 4 C4 -2.9017 2.8160 -1.1894 C.ar 1 ****1 0.0763 5 C5 -1.8577 2.9761 -0.2712 C.ar 1 ****1 0.0404 6 C6 -2.0784 2.6556 1.0922 C.ar 1 ****1 -0.0493 7 N1 -2.7949 3.1644 -2.4717 N.ar 1 ****1 -0.2322 8 C7 -1.6323 3.7008 -2.8716 C.ar 1 ****1 0.1287 9 N2 -0.5459 3.8535 -2.0907 N.ar 1 ****1 -0.2169 10 C8 -0.6493 3.4694 -0.7991 C.ar 1 ****1 0.1342 11 C9 -1.5694 4.1798 -4.2914 C.3 1 ****1 -0.0045 12 N3 0.4770 3.5557 0.0779 N.pl3 1 ****1 -0.2989 13 C10 1.6845 4.2556 -0.1138 C.ar 1 ****1 0.0324 14 C11 1.7060 5.4913 -0.7657 C.ar 1 ****1 -0.0398 15 C12 2.8940 3.7619 0.4030 C.ar 1 ****1 -0.0398 16 C13 4.0991 4.4585 0.2069 C.ar 1 ****1 -0.0479 17 C14 4.1105 5.6664 -0.5009 C.ar 1 ****1 0.0368 18 C15 2.9002 6.1917 -0.9642 C.ar 1 ****1 -0.0479 19 C16 5.3974 6.3837 -0.7319 C.2 1 ****1 0.2443 20 O1 6.3249 6.2655 0.0729 O.2 1 ****1 -0.2702 21 N4 5.4869 7.1393 -1.8805 N.am 1 ****1 -0.3072 22 C17 6.6976 7.8563 -2.2288 C.3 1 ****1 0.0371 23 C18 6.5447 8.5643 -3.5576 C.ar 1 ****1 -0.0301 24 C19 6.9039 7.8797 -4.7338 C.ar 1 ****1 -0.0571 25 C20 6.6852 8.4445 -5.9915 C.ar 1 ****1 -0.0612 26 C21 6.0883 9.6956 -6.0956 C.ar 1 ****1 -0.0588 27 C22 5.7554 10.4029 -4.9415 C.ar 1 ****1 -0.0501 28 C23 5.9937 9.8595 -3.6671 C.ar 1 ****1 -0.0542 29 C24 5.6969 10.6984 -2.4543 C.3 1 ****1 -0.0397 30 H -3.4508 1.9134 2.5130 H 1 ****1 0.0618 31 H -5.2123 1.5304 0.8884 H 1 ****1 0.0618 32 H -4.8683 2.1349 -1.4257 H 1 ****1 0.0639 33 H -1.3229 2.8062 1.7789 H 1 ****1 0.0625 34 H -2.5047 3.9876 -4.7744 H 1 ****1 0.0308 35 H -0.7882 3.6625 -4.8081 H 1 ****1 0.0308 36 H -1.3706 5.2311 -4.3046 H 1 ****1 0.0308 37 H 0.3983 3.0617 0.9258 H 1 ****1 0.1536 38 H 0.8207 5.8963 -1.1084 H 1 ****1 0.0636 39 H 2.8978 2.8767 0.9334 H 1 ****1 0.0636 40 H 4.9799 4.0776 0.5865 H 1 ****1 0.0626 41 H 2.8882 7.0997 -1.4545 H 1 ****1 0.0626 42 H 4.7083 7.1936 -2.4805 H 1 ****1 0.1493 43 H 7.5093 7.1621 -2.2935 H 1 ****1 0.0512 44 H 6.8901 8.5883 -1.4725 H 1 ****1 0.0512 45 H 7.3359 6.9450 -4.6653 H 1 ****1 0.0621 46 H 6.9664 7.9339 -6.8431 H 1 ****1 0.0618 47 H 5.8921 10.0996 -7.0247 H 1 ****1 0.0620 48 H 5.7679 10.4025 -2.8190 H 1 ****1 0.0623 49 H 5.3254 11.6740 -2.2197 H 1 ****1 0.0278 50 H 6.6850 10.5883 -2.0588 H 1 ****1 0.0278 51 H 5.0553 9.9590 -2.0223 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 29 1 32 28 23 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @MOLECULE DC-LH-0000432 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5074 0.7573 1.6699 C.ar 1 ****1 -0.0610 2 C2 -2.3388 -0.4412 2.3498 C.ar 1 ****1 -0.0597 3 C3 -1.0598 -0.8411 2.7464 C.ar 1 ****1 -0.0356 4 C4 0.0669 -0.0746 2.4805 C.ar 1 ****1 0.0763 5 C5 -0.0922 1.1245 1.7665 C.ar 1 ****1 0.0404 6 C6 -1.3923 1.5389 1.3753 C.ar 1 ****1 -0.0493 7 N1 1.2498 -0.5123 2.9290 N.ar 1 ****1 -0.2322 8 C7 2.3162 0.2503 2.6684 C.ar 1 ****1 0.1287 9 N2 2.2805 1.3725 1.9513 N.ar 1 ****1 -0.2169 10 C8 1.0969 1.8220 1.5053 C.ar 1 ****1 0.1342 11 C9 3.6586 -0.1520 3.1889 C.3 1 ****1 -0.0045 12 N3 1.0778 3.0423 0.7727 N.pl3 1 ****1 -0.2989 13 C10 2.1978 3.8808 0.5385 C.ar 1 ****1 0.0324 14 C11 2.2443 4.6945 -0.6033 C.ar 1 ****1 -0.0398 15 C12 3.2465 3.9954 1.4608 C.ar 1 ****1 -0.0398 16 C13 4.3545 4.8070 1.2231 C.ar 1 ****1 -0.0479 17 C14 4.4152 5.5779 0.0557 C.ar 1 ****1 0.0368 18 C15 3.3512 5.5157 -0.8562 C.ar 1 ****1 -0.0479 19 C16 5.6042 6.4444 -0.2279 C.2 1 ****1 0.2443 20 O1 5.9267 6.7001 -1.3888 O.2 1 ****1 -0.2702 21 N4 6.2762 6.8985 0.8815 N.am 1 ****1 -0.3072 22 C17 7.4400 7.7455 0.7826 C.3 1 ****1 0.0371 23 C18 7.9735 8.0986 2.1476 C.ar 1 ****1 -0.0303 24 C19 8.9247 7.2769 2.7672 C.ar 1 ****1 -0.0568 25 C20 9.3983 7.5696 4.0500 C.ar 1 ****1 -0.0585 26 C21 8.9190 8.6826 4.7476 C.ar 1 ****1 -0.0504 27 C22 7.9745 9.5113 4.1302 C.ar 1 ****1 -0.0585 28 C23 7.4978 9.2175 2.8468 C.ar 1 ****1 -0.0568 29 C24 9.4213 9.0030 6.1255 C.3 1 ****1 -0.0397 30 H -3.4499 1.0664 1.3852 H 1 ****1 0.0618 31 H -3.1556 -1.0351 2.5619 H 1 ****1 0.0618 32 H -0.9494 -1.7336 3.2525 H 1 ****1 0.0639 33 H -1.5128 2.4290 0.8671 H 1 ****1 0.0625 34 H 3.5674 -1.0610 3.7459 H 1 ****1 0.0308 35 H 4.0404 0.6192 3.8248 H 1 ****1 0.0308 36 H 4.3289 -0.3022 2.3685 H 1 ****1 0.0308 37 H 0.2141 3.3286 0.3968 H 1 ****1 0.1536 38 H 1.4530 4.6882 -1.2657 H 1 ****1 0.0636 39 H 3.1969 3.4625 2.3432 H 1 ****1 0.0636 40 H 5.1279 4.8397 1.9056 H 1 ****1 0.0626 41 H 3.3838 6.0793 -1.7201 H 1 ****1 0.0626 42 H 5.9526 6.6370 1.7738 H 1 ****1 0.1493 43 H 7.1743 8.6452 0.2680 H 1 ****1 0.0512 44 H 8.2004 7.2160 0.2476 H 1 ****1 0.0512 45 H 9.2803 6.4451 2.2704 H 1 ****1 0.0621 46 H 10.1074 6.9591 4.4854 H 1 ****1 0.0620 47 H 7.6262 10.3468 4.6258 H 1 ****1 0.0620 48 H 6.7901 9.8296 2.4115 H 1 ****1 0.0621 49 H 10.1317 8.2619 6.4273 H 1 ****1 0.0278 50 H 8.6003 9.0105 6.8116 H 1 ****1 0.0278 51 H 9.8900 9.9649 6.1195 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @MOLECULE DC-LH-0000433 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8159 0.3518 2.6869 C.ar 1 ****1 -0.0610 2 C2 -3.0396 0.9865 2.8466 C.ar 1 ****1 -0.0597 3 C3 -3.0972 2.3806 2.8603 C.ar 1 ****1 -0.0356 4 C4 -1.9579 3.1634 2.7171 C.ar 1 ****1 0.0763 5 C5 -0.7159 2.5348 2.5510 C.ar 1 ****1 0.0404 6 C6 -0.6586 1.1175 2.5376 C.ar 1 ****1 -0.0493 7 N1 -2.1031 4.4871 2.7324 N.ar 1 ****1 -0.2322 8 C7 -1.0027 5.2308 2.5509 C.ar 1 ****1 0.1287 9 N2 0.2356 4.7422 2.3697 N.ar 1 ****1 -0.2169 10 C8 0.3815 3.4015 2.3645 C.ar 1 ****1 0.1342 11 C9 -1.1844 6.7196 2.5684 C.3 1 ****1 -0.0045 12 N3 1.6821 2.8423 2.1840 N.pl3 1 ****1 -0.2989 13 C10 2.7753 3.4111 1.4908 C.ar 1 ****1 0.0324 14 C11 2.5875 4.2693 0.4029 C.ar 1 ****1 -0.0398 15 C12 4.0932 3.0247 1.7912 C.ar 1 ****1 -0.0398 16 C13 5.1963 3.5558 1.0859 C.ar 1 ****1 -0.0479 17 C14 4.9900 4.4692 0.0478 C.ar 1 ****1 0.0368 18 C15 3.6764 4.8072 -0.2957 C.ar 1 ****1 -0.0479 19 C16 6.0921 5.1754 -0.6747 C.2 1 ****1 0.2443 20 O1 5.8934 6.3057 -1.1044 O.2 1 ****1 -0.2702 21 N4 7.2961 4.5170 -0.8341 N.am 1 ****1 -0.3072 22 C17 8.4323 5.1657 -1.4644 C.3 1 ****1 0.0371 23 C18 8.9036 4.4594 -2.7129 C.ar 1 ****1 -0.0303 24 C19 8.3669 4.7933 -3.9640 C.ar 1 ****1 -0.0565 25 C20 8.8467 4.1949 -5.1363 C.ar 1 ****1 -0.0498 26 C21 9.8743 3.2424 -5.0810 C.ar 1 ****1 0.0548 27 C22 10.3945 2.8886 -3.8267 C.ar 1 ****1 -0.0498 28 C23 9.9142 3.4866 -2.6570 C.ar 1 ****1 -0.0565 29 C24 10.4280 2.6095 -6.3371 C.3 1 ****1 0.4174 30 F1 9.8383 3.0530 -7.4823 F 1 ****1 -0.1659 31 F2 11.7617 2.8422 -6.4930 F 1 ****1 -0.1659 32 F3 10.2853 1.2544 -6.3458 F 1 ****1 -0.1659 33 H -1.7620 -0.6787 2.6786 H 1 ****1 0.0618 34 H -3.9022 0.4305 2.9546 H 1 ****1 0.0618 35 H -4.0117 2.8434 2.9802 H 1 ****1 0.0639 36 H 0.2514 0.6461 2.4158 H 1 ****1 0.0625 37 H -2.2179 6.9509 2.7208 H 1 ****1 0.0308 38 H -0.8611 7.1294 1.6344 H 1 ****1 0.0308 39 H -0.6039 7.1404 3.3626 H 1 ****1 0.0308 40 H 1.8358 1.9583 2.5890 H 1 ****1 0.1536 41 H 1.6283 4.5111 0.1089 H 1 ****1 0.0636 42 H 4.2586 2.3380 2.5436 H 1 ****1 0.0636 43 H 6.1553 3.2693 1.3374 H 1 ****1 0.0626 44 H 3.5071 5.4622 -1.0750 H 1 ****1 0.0626 45 H 7.3856 3.5903 -0.5143 H 1 ****1 0.1493 46 H 9.2404 5.1927 -0.7635 H 1 ****1 0.0512 47 H 8.1180 6.1468 -1.7537 H 1 ****1 0.0512 48 H 7.6076 5.4898 -4.0224 H 1 ****1 0.0621 49 H 8.4405 4.4573 -6.0480 H 1 ****1 0.0623 50 H 11.1406 2.1782 -3.7665 H 1 ****1 0.0623 51 H 10.3068 3.2099 -1.7436 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 29 30 1 34 29 31 1 35 29 32 1 36 1 33 1 37 2 34 1 38 3 35 1 39 6 36 1 40 11 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 18 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 27 50 1 54 28 51 1 @MOLECULE DC-LH-0000434 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.6197 -1.8726 0.5014 C.ar 1 ****1 -0.0610 2 C2 7.4514 -3.1993 0.1359 C.ar 1 ****1 -0.0597 3 C3 6.2468 -3.8476 0.4203 C.ar 1 ****1 -0.0356 4 C4 5.1695 -3.1790 0.9872 C.ar 1 ****1 0.0763 5 C5 5.2983 -1.8136 1.2588 C.ar 1 ****1 0.0404 6 C6 6.5622 -1.1937 1.0952 C.ar 1 ****1 -0.0493 7 N1 4.0527 -3.8661 1.2390 N.ar 1 ****1 -0.2322 8 C7 3.0174 -3.1925 1.7600 C.ar 1 ****1 0.1287 9 N2 2.9900 -1.8620 1.9521 N.ar 1 ****1 -0.2169 10 C8 4.1188 -1.1757 1.6708 C.ar 1 ****1 0.1342 11 C9 1.8031 -3.9919 2.1257 C.3 1 ****1 -0.0045 12 N3 4.0203 0.2192 1.8512 N.pl3 1 ****1 -0.2989 13 C10 4.4945 1.2952 1.0646 C.ar 1 ****1 0.0324 14 C11 4.5763 2.5522 1.6767 C.ar 1 ****1 -0.0398 15 C12 4.8254 1.2006 -0.2959 C.ar 1 ****1 -0.0398 16 C13 5.2150 2.3377 -1.0299 C.ar 1 ****1 -0.0479 17 C14 5.2332 3.5924 -0.4141 C.ar 1 ****1 0.0368 18 C15 4.9238 3.6895 0.9457 C.ar 1 ****1 -0.0479 19 C16 5.6146 4.8563 -1.1042 C.2 1 ****1 0.2443 20 O1 6.1022 5.7659 -0.4564 O.2 1 ****1 -0.2702 21 N4 5.3530 4.9474 -2.4564 N.am 1 ****1 -0.3072 22 C17 5.6565 6.1675 -3.1752 C.3 1 ****1 0.0371 23 C18 4.4150 6.7647 -3.7782 C.ar 1 ****1 -0.0301 24 C19 3.6444 7.6642 -3.0314 C.ar 1 ****1 -0.0536 25 C20 2.4719 8.2036 -3.5599 C.ar 1 ****1 -0.0196 26 C21 2.0433 7.8371 -4.8352 C.ar 1 ****1 0.1201 27 C22 2.8221 6.9645 -5.5977 C.ar 1 ****1 -0.0196 28 C23 3.9967 6.4207 -5.0696 C.ar 1 ****1 -0.0536 29 O2 0.8997 8.2982 -5.4304 O.3 1 ****1 -0.4951 30 C24 -0.1515 8.6237 -4.5238 C.3 1 ****1 0.0788 31 H 8.5191 -1.3949 0.3346 H 1 ****1 0.0618 32 H 8.2120 -3.7055 -0.3439 H 1 ****1 0.0618 33 H 6.1550 -4.8522 0.2028 H 1 ****1 0.0639 34 H 6.6993 -0.2243 1.4216 H 1 ****1 0.0625 35 H 1.9802 -5.0260 1.9155 H 1 ****1 0.0308 36 H 0.9656 -3.6501 1.5541 H 1 ****1 0.0308 37 H 1.5967 -3.8703 3.1685 H 1 ****1 0.0308 38 H 3.5383 0.4915 2.6653 H 1 ****1 0.1536 39 H 4.3762 2.6391 2.6854 H 1 ****1 0.0636 40 H 4.7827 0.2830 -0.7662 H 1 ****1 0.0636 41 H 5.4867 2.2447 -2.0211 H 1 ****1 0.0626 42 H 4.9526 4.6092 1.4128 H 1 ****1 0.0626 43 H 4.9593 4.1813 -2.9332 H 1 ****1 0.1493 44 H 6.3537 5.9482 -3.9567 H 1 ****1 0.0512 45 H 6.0725 6.8727 -2.4864 H 1 ****1 0.0512 46 H 3.9467 7.9303 -2.0813 H 1 ****1 0.0622 47 H 1.9196 8.8763 -3.0054 H 1 ****1 0.0654 48 H 2.5290 6.7195 -6.5564 H 1 ****1 0.0654 49 H 4.5576 5.7631 -5.6335 H 1 ****1 0.0622 50 H -1.0006 8.9733 -5.0730 H 1 ****1 0.0660 51 H 0.1798 9.3894 -3.8537 H 1 ****1 0.0660 52 H -0.4224 7.7529 -3.9643 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 29 30 1 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 24 46 1 50 25 47 1 51 27 48 1 52 28 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @MOLECULE DC-LH-0000435 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0873 4.1904 -3.1482 C.ar 1 ****1 -0.0610 2 C2 -1.3682 4.3701 -3.6403 C.ar 1 ****1 -0.0597 3 C3 -2.4574 4.3323 -2.7646 C.ar 1 ****1 -0.0356 4 C4 -2.2991 4.1676 -1.3926 C.ar 1 ****1 0.0763 5 C5 -1.0063 4.0322 -0.8801 C.ar 1 ****1 0.0404 6 C6 0.0873 3.9864 -1.7856 C.ar 1 ****1 -0.0493 7 N1 -3.3896 4.1301 -0.6221 N.ar 1 ****1 -0.2322 8 C7 -3.2139 3.9563 0.6968 C.ar 1 ****1 0.1287 9 N2 -2.0193 3.8672 1.3078 N.ar 1 ****1 -0.2169 10 C8 -0.9241 3.9355 0.5224 C.ar 1 ****1 0.1342 11 C9 -4.4493 3.7753 1.5266 C.3 1 ****1 -0.0045 12 N3 0.3080 3.8522 1.2054 N.pl3 1 ****1 -0.2989 13 C10 1.5010 4.5736 0.9889 C.ar 1 ****1 0.0324 14 C11 1.5470 5.8292 0.3691 C.ar 1 ****1 -0.0398 15 C12 2.7048 4.0014 1.4063 C.ar 1 ****1 -0.0398 16 C13 3.9271 4.6444 1.1838 C.ar 1 ****1 -0.0479 17 C14 3.9784 5.8870 0.5342 C.ar 1 ****1 0.0368 18 C15 2.7716 6.4720 0.1282 C.ar 1 ****1 -0.0479 19 C16 5.2735 6.5895 0.2343 C.2 1 ****1 0.2443 20 O1 5.2647 7.7066 -0.2931 O.2 1 ****1 -0.2702 21 N4 6.4355 5.9239 0.5604 N.am 1 ****1 -0.3072 22 C17 7.7530 6.4684 0.3148 C.3 1 ****1 0.0371 23 C18 8.7809 5.3716 0.1258 C.ar 1 ****1 -0.0301 24 C19 9.8907 5.2882 0.9836 C.ar 1 ****1 -0.0544 25 C20 10.8585 4.2954 0.8066 C.ar 1 ****1 -0.0261 26 C21 10.7235 3.3817 -0.2302 C.ar 1 ****1 0.1234 27 C22 9.6395 3.4450 -1.0968 C.ar 1 ****1 -0.0261 28 C23 8.6690 4.4381 -0.9213 C.ar 1 ****1 -0.0544 29 F1 11.6523 2.4307 -0.3976 F 1 ****1 -0.2055 30 H 0.7255 4.2078 -3.7838 H 1 ****1 0.0618 31 H -1.5186 4.5312 -4.6485 H 1 ****1 0.0618 32 H -3.4103 4.4298 -3.1488 H 1 ****1 0.0639 33 H 1.0344 3.7968 -1.4221 H 1 ****1 0.0625 34 H -5.3143 3.8733 0.9045 H 1 ****1 0.0308 35 H -4.4757 4.5203 2.2942 H 1 ****1 0.0308 36 H -4.4396 2.8030 1.9734 H 1 ****1 0.0308 37 H 0.3395 3.1961 1.9388 H 1 ****1 0.1536 38 H 0.6674 6.2884 0.0852 H 1 ****1 0.0636 39 H 2.6924 3.0884 1.8873 H 1 ****1 0.0636 40 H 4.8022 4.1991 1.5014 H 1 ****1 0.0626 41 H 2.7831 7.3849 -0.3529 H 1 ****1 0.0626 42 H 6.3656 5.0361 0.9802 H 1 ****1 0.1493 43 H 8.0400 7.0737 1.1491 H 1 ****1 0.0512 44 H 7.7139 7.0500 -0.5825 H 1 ****1 0.0512 45 H 9.9925 5.9679 1.7534 H 1 ****1 0.0622 46 H 11.6691 4.2417 1.4430 H 1 ****1 0.0646 47 H 9.5503 2.7632 -1.8663 H 1 ****1 0.0646 48 H 7.8641 4.4861 -1.5654 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 12 13 1 15 13 14 ar 16 13 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 14 ar 22 19 20 2 23 19 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0000436 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5019 -3.9310 -1.5405 C.ar 1 ****1 0.0418 2 C2 -1.8598 -3.9667 -1.2706 C.ar 1 ****1 -0.0413 3 C3 -2.3145 -3.5758 -0.0093 C.ar 1 ****1 -0.0342 4 C4 -1.4432 -3.1434 0.9845 C.ar 1 ****1 0.0764 5 C5 -0.0766 -3.0308 0.6935 C.ar 1 ****1 0.0418 6 C6 0.3820 -3.4467 -0.5831 C.ar 1 ****1 -0.0309 7 N1 -1.9595 -2.8324 2.1720 N.ar 1 ****1 -0.2322 8 C7 -1.1233 -2.3666 3.1107 C.ar 1 ****1 0.1287 9 N2 0.1872 -2.1179 2.9165 N.ar 1 ****1 -0.2169 10 C8 0.7057 -2.4463 1.7122 C.ar 1 ****1 0.1342 11 C9 -1.7113 -2.1378 4.4724 C.3 1 ****1 -0.0045 12 N3 2.0535 -2.0474 1.4859 N.pl3 1 ****1 -0.2989 13 C10 3.1280 -2.8491 1.0263 C.ar 1 ****1 0.0324 14 C11 4.1799 -2.2508 0.3152 C.ar 1 ****1 -0.0398 15 C12 3.2183 -4.2167 1.3089 C.ar 1 ****1 -0.0398 16 C13 4.2628 -4.9926 0.7833 C.ar 1 ****1 -0.0479 17 C14 5.2577 -4.4070 -0.0088 C.ar 1 ****1 0.0368 18 C15 5.2328 -3.0202 -0.2053 C.ar 1 ****1 -0.0479 19 C16 6.3200 -5.2640 -0.6117 C.2 1 ****1 0.2443 20 O1 6.6690 -6.3052 -0.0457 O.2 1 ****1 -0.2702 21 N4 6.8362 -4.8420 -1.8169 N.am 1 ****1 -0.3072 22 C17 7.8615 -5.5706 -2.5342 C.3 1 ****1 0.0371 23 C18 7.4236 -5.8976 -3.9418 C.ar 1 ****1 -0.0301 24 C19 7.6813 -5.0081 -4.9988 C.ar 1 ****1 -0.0544 25 C20 7.2856 -5.3221 -6.3013 C.ar 1 ****1 -0.0261 26 C21 6.6268 -6.5202 -6.5487 C.ar 1 ****1 0.1234 27 C22 6.3476 -7.4074 -5.5166 C.ar 1 ****1 -0.0261 28 C23 6.7400 -7.0945 -4.2126 C.ar 1 ****1 -0.0544 29 F1 6.2566 -6.8232 -7.8001 F 1 ****1 -0.2055 30 Cl1 0.0940 -4.4677 -3.0598 Cl 1 ****1 -0.0835 31 H -2.5277 -4.2785 -1.9928 H 1 ****1 0.0633 32 H -3.3263 -3.6088 0.1910 H 1 ****1 0.0639 33 H 1.3883 -3.3888 -0.8046 H 1 ****1 0.0640 34 H -2.7532 -2.3809 4.4565 H 1 ****1 0.0308 35 H -1.5889 -1.1105 4.7457 H 1 ****1 0.0308 36 H -1.2110 -2.7587 5.1859 H 1 ****1 0.0308 37 H 2.2638 -1.1035 1.6704 H 1 ****1 0.1536 38 H 4.1795 -1.2287 0.1725 H 1 ****1 0.0636 39 H 2.5077 -4.6603 1.9116 H 1 ****1 0.0636 40 H 4.2979 -6.0046 0.9825 H 1 ****1 0.0626 41 H 5.9912 -2.5624 -0.7346 H 1 ****1 0.0626 42 H 6.4923 -4.0067 -2.2085 H 1 ****1 0.1493 43 H 8.0693 -6.4822 -2.0138 H 1 ****1 0.0512 44 H 8.7357 -4.9560 -2.5881 H 1 ****1 0.0512 45 H 8.1663 -4.1166 -4.8115 H 1 ****1 0.0622 46 H 7.4814 -4.6681 -7.0752 H 1 ****1 0.0646 47 H 5.8535 -8.2921 -5.7118 H 1 ****1 0.0646 48 H 6.5262 -7.7476 -3.4427 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 1 30 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 26 29 1 32 27 28 ar 33 28 23 ar 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0000437 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4895 -0.5787 -3.5369 C.ar 1 ****1 0.0418 2 C2 -2.7284 -1.0055 -3.0805 C.ar 1 ****1 -0.0413 3 C3 -2.8079 -1.7630 -1.9072 C.ar 1 ****1 -0.0342 4 C4 -1.6767 -2.1104 -1.1790 C.ar 1 ****1 0.0764 5 C5 -0.4285 -1.6777 -1.6409 C.ar 1 ****1 0.0418 6 C6 -0.3404 -0.9061 -2.8271 C.ar 1 ****1 -0.0309 7 N1 -1.8226 -2.8571 -0.0814 N.ar 1 ****1 -0.2322 8 C7 -0.7091 -3.2081 0.5804 C.ar 1 ****1 0.1287 9 N2 0.5324 -2.8607 0.2207 N.ar 1 ****1 -0.2169 10 C8 0.6701 -2.1001 -0.8797 C.ar 1 ****1 0.1342 11 C9 -0.8602 -4.1149 1.7610 C.3 1 ****1 -0.0045 12 N3 1.9707 -1.6757 -1.2577 N.pl3 1 ****1 -0.2989 13 C10 3.1778 -2.3237 -0.9255 C.ar 1 ****1 0.0324 14 C11 4.3307 -1.5598 -0.7311 C.ar 1 ****1 -0.0398 15 C12 3.2912 -3.7181 -0.8806 C.ar 1 ****1 -0.0398 16 C13 4.5102 -4.3304 -0.5609 C.ar 1 ****1 -0.0479 17 C14 5.6465 -3.5563 -0.2889 C.ar 1 ****1 0.0368 18 C15 5.5428 -2.1624 -0.3825 C.ar 1 ****1 -0.0479 19 C16 6.9220 -4.2507 0.0818 C.2 1 ****1 0.2443 20 O1 6.9537 -5.4805 0.1580 O.2 1 ****1 -0.2702 21 N4 8.0257 -3.4639 0.3278 N.am 1 ****1 -0.3072 22 C17 9.2853 -4.0160 0.7716 C.3 1 ****1 0.0371 23 C18 10.4324 -3.1105 0.3953 C.ar 1 ****1 -0.0303 24 C19 10.8651 -2.0893 1.2549 C.ar 1 ****1 -0.0571 25 C20 11.9295 -1.2591 0.8914 C.ar 1 ****1 -0.0615 26 C21 12.5647 -1.4329 -0.3371 C.ar 1 ****1 -0.0617 27 C22 12.1335 -2.4330 -1.2058 C.ar 1 ****1 -0.0615 28 C23 11.0698 -3.2629 -0.8448 C.ar 1 ****1 -0.0571 29 Cl1 -1.3731 0.3394 -4.9845 Cl 1 ****1 -0.0835 30 H -3.5854 -0.7656 -3.6030 H 1 ****1 0.0633 31 H -3.7337 -2.0730 -1.5727 H 1 ****1 0.0639 32 H 0.5808 -0.5862 -3.1647 H 1 ****1 0.0640 33 H -1.8987 -4.3071 1.9324 H 1 ****1 0.0308 34 H -0.4363 -3.6483 2.6256 H 1 ****1 0.0308 35 H -0.3536 -5.0376 1.5691 H 1 ****1 0.0308 36 H 2.0356 -0.8565 -1.7997 H 1 ****1 0.1536 37 H 4.2870 -0.5352 -0.8466 H 1 ****1 0.0636 38 H 2.4660 -4.3029 -1.0856 H 1 ****1 0.0636 39 H 4.5718 -5.3599 -0.5254 H 1 ****1 0.0626 40 H 6.3695 -1.5747 -0.1922 H 1 ****1 0.0626 41 H 7.9538 -2.4909 0.1966 H 1 ****1 0.1493 42 H 9.4293 -4.9724 0.3141 H 1 ****1 0.0512 43 H 9.2604 -4.1113 1.8371 H 1 ****1 0.0512 44 H 10.3939 -1.9500 2.1625 H 1 ****1 0.0621 45 H 12.2457 -0.5161 1.5339 H 1 ****1 0.0618 46 H 13.3528 -0.8218 -0.6026 H 1 ****1 0.0618 47 H 12.6007 -2.5608 -2.1171 H 1 ****1 0.0618 48 H 10.7495 -3.9956 -1.4971 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 23 ar 33 2 30 1 34 3 31 1 35 6 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0000438 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9487 -0.0679 1.8380 C.ar 1 ****1 0.0418 2 C2 -3.1048 -0.7743 2.1353 C.ar 1 ****1 -0.0413 3 C3 -3.1195 -2.1593 1.9688 C.ar 1 ****1 -0.0342 4 C4 -2.0059 -2.8552 1.5195 C.ar 1 ****1 0.0764 5 C5 -0.8131 -2.1543 1.2590 C.ar 1 ****1 0.0418 6 C6 -0.8046 -0.7420 1.4119 C.ar 1 ****1 -0.0309 7 N1 -2.1362 -4.1714 1.3596 N.ar 1 ****1 -0.2322 8 C7 -1.0636 -4.8390 0.9282 C.ar 1 ****1 0.1287 9 N2 0.1234 -4.2799 0.6789 N.ar 1 ****1 -0.2169 10 C8 0.2750 -2.9555 0.8572 C.ar 1 ****1 0.1342 11 C9 -1.1816 -6.3090 0.6813 C.3 1 ****1 -0.0045 12 N3 1.5776 -2.3982 0.6943 N.pl3 1 ****1 -0.2989 13 C10 2.7643 -3.0997 0.3474 C.ar 1 ****1 0.0324 14 C11 3.8149 -2.4328 -0.3040 C.ar 1 ****1 -0.0398 15 C12 2.9699 -4.4436 0.6886 C.ar 1 ****1 -0.0398 16 C13 4.1174 -5.1369 0.2988 C.ar 1 ****1 -0.0479 17 C14 5.1160 -4.4843 -0.4242 C.ar 1 ****1 0.0368 18 C15 4.9749 -3.1208 -0.6985 C.ar 1 ****1 -0.0479 19 C16 6.3261 -5.2190 -0.8812 C.2 1 ****1 0.2443 20 O1 7.3973 -4.6293 -1.0192 O.2 1 ****1 -0.2702 21 N4 6.1473 -6.5563 -1.1468 N.am 1 ****1 -0.3072 22 C17 7.2148 -7.4026 -1.6227 C.3 1 ****1 0.0371 23 C18 6.9770 -8.8250 -1.1863 C.ar 1 ****1 -0.0303 24 C19 6.2469 -9.7148 -1.9858 C.ar 1 ****1 -0.0568 25 C20 6.0074 -11.0233 -1.5549 C.ar 1 ****1 -0.0585 26 C21 6.4766 -11.4589 -0.3106 C.ar 1 ****1 -0.0504 27 C22 7.2017 -10.5700 0.4903 C.ar 1 ****1 -0.0585 28 C23 7.4409 -9.2627 0.0610 C.ar 1 ****1 -0.0568 29 Cl1 -1.9314 1.6437 1.9959 Cl 1 ****1 -0.0835 30 C24 6.2560 -12.8715 0.1438 C.3 1 ****1 -0.0397 31 H -3.9447 -0.2808 2.4758 H 1 ****1 0.0633 32 H -3.9829 -2.6812 2.1859 H 1 ****1 0.0639 33 H 0.0556 -0.2102 1.2060 H 1 ****1 0.0640 34 H -2.1740 -6.6318 0.9175 H 1 ****1 0.0308 35 H -0.4803 -6.8316 1.2979 H 1 ****1 0.0308 36 H -0.9748 -6.5156 -0.3480 H 1 ****1 0.0308 37 H 1.6638 -1.4278 0.8366 H 1 ****1 0.1536 38 H 3.7337 -1.4221 -0.4959 H 1 ****1 0.0636 39 H 2.2523 -4.9348 1.2441 H 1 ****1 0.0636 40 H 4.2268 -6.1330 0.5457 H 1 ****1 0.0626 41 H 5.7271 -2.6165 -1.1936 H 1 ****1 0.0626 42 H 5.2566 -6.9517 -1.0068 H 1 ****1 0.1493 43 H 8.1452 -7.0594 -1.2208 H 1 ****1 0.0512 44 H 7.2450 -7.3631 -2.6915 H 1 ****1 0.0512 45 H 5.8833 -9.4019 -2.8995 H 1 ****1 0.0621 46 H 5.4804 -11.6730 -2.1594 H 1 ****1 0.0620 47 H 7.5625 -10.8827 1.4052 H 1 ****1 0.0620 48 H 7.9644 -8.6130 0.6684 H 1 ****1 0.0621 49 H 5.6853 -13.3981 -0.5923 H 1 ****1 0.0278 50 H 5.7243 -12.8686 1.0724 H 1 ****1 0.0278 51 H 7.2012 -13.3555 0.2757 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 26 30 1 32 27 28 ar 33 28 23 ar 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 52 30 49 1 53 30 50 1 54 30 51 1 @MOLECULE DC-LH-0000439 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5899 0.2342 3.3814 C.ar 1 ****1 0.0418 2 C2 -0.7567 1.5576 3.0032 C.ar 1 ****1 -0.0413 3 C3 -0.1886 2.0059 1.8075 C.ar 1 ****1 -0.0342 4 C4 0.5428 1.1635 0.9795 C.ar 1 ****1 0.0764 5 C5 0.7240 -0.1721 1.3658 C.ar 1 ****1 0.0418 6 C6 0.1494 -0.6292 2.5799 C.ar 1 ****1 -0.0309 7 N1 1.0665 1.6759 -0.1347 N.ar 1 ****1 -0.2322 8 C7 1.8110 0.8633 -0.8967 C.ar 1 ****1 0.1287 9 N2 2.0443 -0.4295 -0.6269 N.ar 1 ****1 -0.2169 10 C8 1.5213 -0.9462 0.5043 C.ar 1 ****1 0.1342 11 C9 2.4320 1.4480 -2.1290 C.3 1 ****1 -0.0045 12 N3 1.8548 -2.2746 0.8862 N.pl3 1 ****1 -0.2989 13 C10 2.9401 -3.0637 0.4558 C.ar 1 ****1 0.0324 14 C11 4.1110 -2.4947 -0.0609 C.ar 1 ****1 -0.0398 15 C12 2.9123 -4.4553 0.6322 C.ar 1 ****1 -0.0398 16 C13 3.9921 -5.2554 0.2299 C.ar 1 ****1 -0.0479 17 C14 5.1210 -4.6694 -0.3574 C.ar 1 ****1 0.0368 18 C15 5.1823 -3.2831 -0.4825 C.ar 1 ****1 -0.0479 19 C16 6.2733 -5.4732 -0.8478 C.2 1 ****1 0.2443 20 O1 7.4034 -4.9887 -0.8973 O.2 1 ****1 -0.2702 21 N4 5.9741 -6.7415 -1.2747 N.am 1 ****1 -0.3072 22 C17 6.9899 -7.6273 -1.7887 C.3 1 ****1 0.0385 23 C18 6.3839 -8.9472 -2.1870 C.ar 1 ****1 -0.0120 24 C19 5.9012 -9.1079 -3.4993 C.ar 1 ****1 -0.0557 25 C20 5.3089 -10.3063 -3.9032 C.ar 1 ****1 -0.0614 26 C21 5.1700 -11.3543 -2.9978 C.ar 1 ****1 -0.0604 27 C22 5.6188 -11.2022 -1.6868 C.ar 1 ****1 -0.0431 28 C23 6.2209 -10.0070 -1.2812 C.ar 1 ****1 0.0456 29 Cl1 -1.2819 -0.3387 4.8462 Cl 1 ****1 -0.0835 30 Cl2 6.7290 -9.8906 0.3657 Cl 1 ****1 -0.0832 31 H -1.2952 2.2056 3.5990 H 1 ****1 0.0633 32 H -0.3163 2.9921 1.5314 H 1 ****1 0.0639 33 H 0.2810 -1.6106 2.8706 H 1 ****1 0.0640 34 H 2.1587 2.4792 -2.2111 H 1 ****1 0.0308 35 H 2.0836 0.9171 -2.9902 H 1 ****1 0.0308 36 H 3.4968 1.3651 -2.0655 H 1 ****1 0.0308 37 H 1.2485 -2.6983 1.5359 H 1 ****1 0.1536 38 H 4.1831 -1.4676 -0.1315 H 1 ****1 0.0636 39 H 2.0855 -4.8968 1.0640 H 1 ****1 0.0636 40 H 3.9549 -6.2776 0.3670 H 1 ****1 0.0626 41 H 6.0211 -2.8389 -0.8876 H 1 ****1 0.0626 42 H 5.0421 -7.0555 -1.2294 H 1 ****1 0.1493 43 H 7.7288 -7.7926 -1.0326 H 1 ****1 0.0512 44 H 7.4386 -7.1778 -2.6498 H 1 ****1 0.0512 45 H 5.9860 -8.3298 -4.1719 H 1 ****1 0.0621 46 H 4.9742 -10.4149 -4.8734 H 1 ****1 0.0618 47 H 4.7358 -12.2417 -3.2963 H 1 ****1 0.0618 48 H 5.5063 -11.9753 -1.0124 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 23 ar 33 28 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 @MOLECULE DC-LH-0000440 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2173 -0.4320 1.3845 C.ar 1 ****1 0.0418 2 C2 -2.2874 0.6246 2.2808 C.ar 1 ****1 -0.0413 3 C3 -1.1621 0.9530 3.0398 C.ar 1 ****1 -0.0342 4 C4 0.0286 0.2444 2.9324 C.ar 1 ****1 0.0764 5 C5 0.0977 -0.8430 2.0463 C.ar 1 ****1 0.0418 6 C6 -1.0384 -1.1640 1.2582 C.ar 1 ****1 -0.0309 7 N1 1.0530 0.6278 3.6942 N.ar 1 ****1 -0.2322 8 C7 2.1927 -0.0693 3.5869 C.ar 1 ****1 0.1287 9 N2 2.3777 -1.1103 2.7617 N.ar 1 ****1 -0.2169 10 C8 1.3309 -1.5235 2.0209 C.ar 1 ****1 0.1342 11 C9 3.3334 0.3232 4.4737 C.3 1 ****1 -0.0045 12 N3 1.4844 -2.6810 1.2070 N.pl3 1 ****1 -0.2989 13 C10 2.6971 -3.2491 0.7589 C.ar 1 ****1 0.0324 14 C11 3.7449 -2.4253 0.3344 C.ar 1 ****1 -0.0398 15 C12 2.8829 -4.6400 0.6867 C.ar 1 ****1 -0.0398 16 C13 4.0800 -5.1804 0.1825 C.ar 1 ****1 -0.0479 17 C14 5.1013 -4.3384 -0.2740 C.ar 1 ****1 0.0368 18 C15 4.9277 -2.9536 -0.1839 C.ar 1 ****1 -0.0479 19 C16 6.3731 -4.9043 -0.7944 C.2 1 ****1 0.2443 20 O1 6.7494 -6.0144 -0.4094 O.2 1 ****1 -0.2702 21 N4 7.0763 -4.1378 -1.6963 N.am 1 ****1 -0.3071 22 C17 8.3327 -4.5556 -2.2644 C.3 1 ****1 0.0399 23 C18 9.3975 -3.5379 -1.9739 C.ar 1 ****1 0.0048 24 C19 10.1349 -3.6010 -0.7832 C.ar 1 ****1 -0.0543 25 C20 11.1040 -2.6362 -0.4992 C.ar 1 ****1 -0.0613 26 C21 11.3397 -1.5938 -1.3960 C.ar 1 ****1 -0.0590 27 C22 10.6083 -1.5185 -2.5801 C.ar 1 ****1 -0.0261 28 C23 9.6453 -2.4849 -2.8579 C.ar 1 ****1 0.1281 29 Cl1 -3.5918 -0.8419 0.4375 Cl 1 ****1 -0.0835 30 F1 8.9424 -2.3875 -3.9957 F 1 ****1 -0.2051 31 H -3.1620 1.1622 2.3855 H 1 ****1 0.0633 32 H -1.2163 1.7448 3.6995 H 1 ****1 0.0639 33 H -0.9908 -1.9459 0.5862 H 1 ****1 0.0640 34 H 3.0469 1.1620 5.0731 H 1 ****1 0.0308 35 H 4.1784 0.5865 3.8724 H 1 ****1 0.0308 36 H 3.5901 -0.4984 5.1093 H 1 ****1 0.0308 37 H 0.6566 -3.1341 0.9265 H 1 ****1 0.1536 38 H 3.6405 -1.4012 0.4064 H 1 ****1 0.0636 39 H 2.1328 -5.2722 1.0071 H 1 ****1 0.0636 40 H 4.2062 -6.2042 0.1490 H 1 ****1 0.0626 41 H 5.6776 -2.3200 -0.5020 H 1 ****1 0.0626 42 H 6.7045 -3.2665 -1.9647 H 1 ****1 0.1493 43 H 8.2240 -4.6608 -3.3236 H 1 ****1 0.0513 44 H 8.6173 -5.4917 -1.8313 H 1 ****1 0.0513 45 H 9.9605 -4.3655 -0.1122 H 1 ****1 0.0622 46 H 11.6471 -2.6944 0.3764 H 1 ****1 0.0618 47 H 12.0541 -0.8801 -1.1831 H 1 ****1 0.0618 48 H 10.7798 -0.7503 -3.2476 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 23 ar 33 28 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 @MOLECULE DC-LH-0000441 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8172 0.2799 3.6522 C.ar 1 ****1 0.0418 2 C2 -1.1601 1.5304 3.1581 C.ar 1 ****1 -0.0413 3 C3 -0.6129 1.9666 1.9477 C.ar 1 ****1 -0.0342 4 C4 0.2667 1.1806 1.2148 C.ar 1 ****1 0.0764 5 C5 0.5844 -0.0967 1.6966 C.ar 1 ****1 0.0418 6 C6 0.0459 -0.5381 2.9314 C.ar 1 ****1 -0.0309 7 N1 0.7848 1.6841 0.0919 N.ar 1 ****1 -0.2322 8 C7 1.6560 0.9190 -0.5799 C.ar 1 ****1 0.1287 9 N2 1.9909 -0.3286 -0.2353 N.ar 1 ****1 -0.2169 10 C8 1.4656 -0.8356 0.8948 C.ar 1 ****1 0.1342 11 C9 2.2966 1.4870 -1.8071 C.3 1 ****1 -0.0045 12 N3 1.8222 -2.1561 1.2791 N.pl3 1 ****1 -0.2989 13 C10 2.9403 -2.8785 0.8099 C.ar 1 ****1 0.0324 14 C11 4.1415 -2.2421 0.4732 C.ar 1 ****1 -0.0398 15 C12 2.9058 -4.2749 0.7711 C.ar 1 ****1 -0.0398 16 C13 4.0152 -5.0083 0.3276 C.ar 1 ****1 -0.0479 17 C14 5.1937 -4.3619 -0.0696 C.ar 1 ****1 0.0368 18 C15 5.2489 -2.9681 0.0197 C.ar 1 ****1 -0.0479 19 C16 6.4038 -5.0936 -0.5759 C.2 1 ****1 0.2443 20 O1 7.4172 -4.4797 -0.8873 O.2 1 ****1 -0.2702 21 N4 6.3045 -6.4652 -0.6673 N.am 1 ****1 -0.3072 22 C17 7.3990 -7.2758 -1.1538 C.3 1 ****1 0.0374 23 C18 7.0311 -8.7420 -1.1112 C.ar 1 ****1 -0.0274 24 C19 6.4094 -9.3138 -2.2371 C.ar 1 ****1 -0.0568 25 C20 6.0473 -10.6615 -2.2526 C.ar 1 ****1 -0.0614 26 C21 6.2928 -11.4581 -1.1403 C.ar 1 ****1 -0.0615 27 C22 6.8874 -10.9040 -0.0079 C.ar 1 ****1 -0.0585 28 C23 7.2455 -9.5451 0.0297 C.ar 1 ****1 -0.0458 29 Cl1 -1.4507 -0.2546 5.1573 Cl 1 ****1 -0.0835 30 C24 7.9015 -9.0090 1.2728 C.3 1 ****1 -0.0394 31 H -1.8143 2.1341 3.6803 H 1 ****1 0.0633 32 H -0.8699 2.8994 1.5887 H 1 ****1 0.0639 33 H 0.2954 -1.4704 3.2969 H 1 ****1 0.0640 34 H 1.9422 2.4841 -1.9654 H 1 ****1 0.0308 35 H 2.0466 0.8811 -2.6529 H 1 ****1 0.0308 36 H 3.3589 1.5020 -1.6805 H 1 ****1 0.0308 37 H 1.2376 -2.6072 1.9303 H 1 ****1 0.1536 38 H 4.2116 -1.2163 0.5613 H 1 ****1 0.0636 39 H 2.0534 -4.7723 1.0725 H 1 ****1 0.0636 40 H 3.9634 -6.0384 0.2931 H 1 ****1 0.0626 41 H 6.1120 -2.4710 -0.2506 H 1 ****1 0.0626 42 H 5.4669 -6.9045 -0.3943 H 1 ****1 0.1493 43 H 8.2597 -7.1107 -0.5398 H 1 ****1 0.0512 44 H 7.6101 -7.0011 -2.1661 H 1 ****1 0.0512 45 H 6.2182 -8.7271 -3.0643 H 1 ****1 0.0621 46 H 5.5979 -11.0662 -3.0888 H 1 ****1 0.0618 47 H 6.0355 -12.4574 -1.1528 H 1 ****1 0.0618 48 H 7.0674 -11.5001 0.8151 H 1 ****1 0.0620 49 H 7.9620 -9.7849 2.0071 H 1 ****1 0.0278 50 H 7.3228 -8.1963 1.6594 H 1 ****1 0.0278 51 H 8.8865 -8.6644 1.0360 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 23 ar 33 28 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 30 49 1 53 30 50 1 54 30 51 1 @MOLECULE DC-LH-0000442 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7238 -1.7353 2.1204 C.ar 1 ****1 0.0418 2 C2 -3.1609 -1.7750 3.4367 C.ar 1 ****1 -0.0413 3 C3 -2.2375 -2.0052 4.4597 C.ar 1 ****1 -0.0342 4 C4 -0.8854 -2.1888 4.1992 C.ar 1 ****1 0.0764 5 C5 -0.4426 -2.1637 2.8697 C.ar 1 ****1 0.0418 6 C6 -1.3783 -1.9387 1.8275 C.ar 1 ****1 -0.0309 7 N1 -0.0647 -2.3785 5.2325 N.ar 1 ****1 -0.2322 8 C7 1.2348 -2.5672 4.9628 C.ar 1 ****1 0.1287 9 N2 1.7635 -2.5938 3.7316 N.ar 1 ****1 -0.2169 10 C8 0.9329 -2.3951 2.6906 C.ar 1 ****1 0.1342 11 C9 2.1708 -2.7064 6.1221 C.3 1 ****1 -0.0045 12 N3 1.4747 -2.3813 1.3752 N.pl3 1 ****1 -0.2989 13 C10 2.6713 -3.0019 0.9503 C.ar 1 ****1 0.0324 14 C11 3.3985 -2.4702 -0.1238 C.ar 1 ****1 -0.0398 15 C12 3.1034 -4.2164 1.4971 C.ar 1 ****1 -0.0398 16 C13 4.2536 -4.8587 1.0262 C.ar 1 ****1 -0.0479 17 C14 4.9909 -4.3116 -0.0238 C.ar 1 ****1 0.0368 18 C15 4.5679 -3.0983 -0.5876 C.ar 1 ****1 -0.0479 19 C16 6.2146 -4.9970 -0.5507 C.2 1 ****1 0.2443 20 O1 7.1014 -4.3541 -1.0869 O.2 1 ****1 -0.2702 21 N4 6.2429 -6.3760 -0.4112 N.am 1 ****1 -0.3072 22 C17 7.2949 -7.1835 -0.9911 C.3 1 ****1 0.0372 23 C18 7.4277 -8.4958 -0.2559 C.ar 1 ****1 -0.0289 24 C19 8.2699 -8.6003 0.8619 C.ar 1 ****1 -0.0570 25 C20 8.3701 -9.8008 1.5710 C.ar 1 ****1 -0.0601 26 C21 7.6255 -10.9108 1.1745 C.ar 1 ****1 -0.0434 27 C22 6.7848 -10.8156 0.0681 C.ar 1 ****1 0.0413 28 C23 6.6807 -9.6190 -0.6451 C.ar 1 ****1 -0.0387 29 Cl1 -3.8441 -1.4313 0.8533 Cl 1 ****1 -0.0835 30 Cl2 5.8560 -12.1819 -0.4156 Cl 1 ****1 -0.0835 31 H -4.1592 -1.6357 3.6582 H 1 ****1 0.0633 32 H -2.5692 -2.0397 5.4363 H 1 ****1 0.0639 33 H -1.0595 -1.9257 0.8460 H 1 ****1 0.0640 34 H 1.6152 -2.6679 7.0357 H 1 ****1 0.0308 35 H 2.8827 -1.9077 6.1036 H 1 ****1 0.0308 36 H 2.6839 -3.6430 6.0558 H 1 ****1 0.0308 37 H 0.9645 -1.8896 0.6917 H 1 ****1 0.1536 38 H 3.0707 -1.6049 -0.5808 H 1 ****1 0.0636 39 H 2.5622 -4.6466 2.2633 H 1 ****1 0.0636 40 H 4.5590 -5.7443 1.4591 H 1 ****1 0.0626 41 H 5.1175 -2.6650 -1.3460 H 1 ****1 0.0626 42 H 5.5261 -6.8193 0.0975 H 1 ****1 0.1493 43 H 8.2210 -6.6510 -0.9292 H 1 ****1 0.0512 44 H 7.0500 -7.3851 -2.0130 H 1 ****1 0.0512 45 H 8.8213 -7.7818 1.1636 H 1 ****1 0.0621 46 H 8.9961 -9.8655 2.3889 H 1 ****1 0.0618 47 H 7.6968 -11.7976 1.6976 H 1 ****1 0.0632 48 H 6.0521 -9.5604 -1.4614 H 1 ****1 0.0635 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 27 30 1 33 28 23 ar 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 @MOLECULE DC-LH-0000443 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.8806 -1.8431 5.7511 C.ar 1 ****1 0.0418 2 C2 4.8805 -0.6367 6.4329 C.ar 1 ****1 -0.0413 3 C3 4.0279 0.3885 6.0132 C.ar 1 ****1 -0.0342 4 C4 3.2334 0.2624 4.8798 C.ar 1 ****1 0.0764 5 C5 3.2725 -0.9381 4.1616 C.ar 1 ****1 0.0418 6 C6 4.0385 -2.0193 4.6625 C.ar 1 ****1 -0.0309 7 N1 2.4764 1.2984 4.5155 N.ar 1 ****1 -0.2322 8 C7 1.7470 1.1708 3.3967 C.ar 1 ****1 0.1287 9 N2 1.7535 0.0896 2.5973 N.ar 1 ****1 -0.2169 10 C8 2.5371 -0.9453 2.9656 C.ar 1 ****1 0.1342 11 C9 0.8448 2.3171 3.0511 C.3 1 ****1 -0.0045 12 N3 2.5436 -2.0357 2.0683 N.pl3 1 ****1 -0.2989 13 C10 3.6292 -2.7885 1.5608 C.ar 1 ****1 0.0324 14 C11 4.9603 -2.3540 1.5928 C.ar 1 ****1 -0.0398 15 C12 3.3499 -4.0192 0.9479 C.ar 1 ****1 -0.0398 16 C13 4.3603 -4.7774 0.3589 C.ar 1 ****1 -0.0479 17 C14 5.6939 -4.3615 0.4270 C.ar 1 ****1 0.0368 18 C15 5.9934 -3.1424 1.0636 C.ar 1 ****1 -0.0479 19 C16 6.7290 -5.2680 -0.1763 C.2 1 ****1 0.2443 20 O1 6.4542 -6.0560 -1.0658 O.2 1 ****1 -0.2702 21 N4 7.9756 -5.1660 0.4023 N.am 1 ****1 -0.3072 22 C17 9.0623 -6.0232 -0.0056 C.3 1 ****1 0.0372 23 C18 10.2885 -5.7563 0.8196 C.ar 1 ****1 -0.0276 24 C19 11.1787 -4.7401 0.4387 C.ar 1 ****1 -0.0569 25 C20 12.3122 -4.4623 1.2041 C.ar 1 ****1 -0.0587 26 C21 12.5611 -5.1914 2.3647 C.ar 1 ****1 -0.0264 27 C22 11.6663 -6.1803 2.7583 C.ar 1 ****1 0.1237 28 C23 10.5292 -6.4620 2.0067 C.ar 1 ****1 -0.0218 29 Cl1 5.9642 -3.0970 6.2025 Cl 1 ****1 -0.0835 30 F1 11.9065 -6.8749 3.8784 F 1 ****1 -0.2055 31 H 5.5041 -0.4964 7.2432 H 1 ****1 0.0633 32 H 3.9873 1.2629 6.5598 H 1 ****1 0.0639 33 H 3.9695 -2.9461 4.2140 H 1 ****1 0.0640 34 H 0.9573 3.0919 3.7804 H 1 ****1 0.0308 35 H -0.1710 1.9811 3.0415 H 1 ****1 0.0308 36 H 1.1042 2.6963 2.0848 H 1 ****1 0.0308 37 H 1.6563 -2.3153 1.7461 H 1 ****1 0.1536 38 H 5.1851 -1.4385 2.0126 H 1 ****1 0.0636 39 H 2.3792 -4.3692 0.9328 H 1 ****1 0.0636 40 H 4.1223 -5.6535 -0.1318 H 1 ****1 0.0626 41 H 6.9733 -2.8282 1.1411 H 1 ****1 0.0626 42 H 8.1276 -4.4957 1.1072 H 1 ****1 0.1493 43 H 9.2859 -5.8406 -1.0359 H 1 ****1 0.0512 44 H 8.7680 -7.0422 0.1359 H 1 ****1 0.0512 45 H 10.9930 -4.1927 -0.4161 H 1 ****1 0.0621 46 H 12.9646 -3.7183 0.9108 H 1 ****1 0.0619 47 H 13.4038 -4.9990 2.9285 H 1 ****1 0.0646 48 H 9.8662 -7.1872 2.3220 H 1 ****1 0.0649 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 27 30 1 33 28 23 ar 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 @MOLECULE DC-LH-0000444 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.6887 -4.1926 4.8048 C.ar 1 ****1 0.0418 2 C2 2.7763 -4.3555 5.8341 C.ar 1 ****1 -0.0413 3 C3 1.5196 -3.7566 5.7313 C.ar 1 ****1 -0.0342 4 C4 1.1303 -3.0641 4.5920 C.ar 1 ****1 0.0764 5 C5 2.0163 -2.9716 3.5099 C.ar 1 ****1 0.0418 6 C6 3.3318 -3.4737 3.6709 C.ar 1 ****1 -0.0309 7 N1 -0.0869 -2.5282 4.5818 N.ar 1 ****1 -0.2322 8 C7 -0.4706 -1.8850 3.4713 C.ar 1 ****1 0.1287 9 N2 0.2626 -1.7993 2.3433 N.ar 1 ****1 -0.2169 10 C8 1.4924 -2.3670 2.3513 C.ar 1 ****1 0.1342 11 C9 -1.8412 -1.2757 3.5132 C.3 1 ****1 -0.0045 12 N3 2.2029 -2.2681 1.1344 N.pl3 1 ****1 -0.2989 13 C10 3.0785 -3.1403 0.4465 C.ar 1 ****1 0.0324 14 C11 3.9532 -2.5925 -0.5064 C.ar 1 ****1 -0.0398 15 C12 3.1631 -4.5190 0.6819 C.ar 1 ****1 -0.0398 16 C13 4.1105 -5.3193 0.0167 C.ar 1 ****1 -0.0479 17 C14 4.9862 -4.7538 -0.9188 C.ar 1 ****1 0.0368 18 C15 4.9044 -3.3814 -1.1688 C.ar 1 ****1 -0.0479 19 C16 5.9990 -5.5509 -1.6717 C.2 1 ****1 0.2443 20 O1 6.9997 -5.0019 -2.1425 O.2 1 ****1 -0.2702 21 N4 5.7341 -6.8877 -1.8301 N.am 1 ****1 -0.3072 22 C17 6.6005 -7.7614 -2.5870 C.3 1 ****1 0.0371 23 C18 6.4699 -9.1677 -2.0686 C.ar 1 ****1 -0.0301 24 C19 5.5208 -10.0575 -2.5871 C.ar 1 ****1 -0.0536 25 C20 5.3942 -11.3412 -2.0468 C.ar 1 ****1 -0.0196 26 C21 6.2113 -11.7507 -0.9905 C.ar 1 ****1 0.1201 27 C22 7.1333 -10.8555 -0.4512 C.ar 1 ****1 -0.0196 28 C23 7.2598 -9.5731 -0.9861 C.ar 1 ****1 -0.0536 29 Cl1 5.2431 -4.9164 4.9006 Cl 1 ****1 -0.0835 30 O2 5.9906 -13.0182 -0.5249 O.3 1 ****1 -0.4951 31 C24 7.1266 -13.6686 0.0377 C.3 1 ****1 0.0788 32 H 3.0227 -4.9128 6.6670 H 1 ****1 0.0633 33 H 0.8620 -3.8304 6.5232 H 1 ****1 0.0639 34 H 4.0349 -3.3028 2.9350 H 1 ****1 0.0640 35 H -2.2742 -1.4375 4.4781 H 1 ****1 0.0308 36 H -2.4566 -1.7303 2.7652 H 1 ****1 0.0308 37 H -1.7701 -0.2246 3.3259 H 1 ****1 0.0308 38 H 2.0584 -1.4135 0.6675 H 1 ****1 0.1536 39 H 3.8943 -1.5854 -0.7240 H 1 ****1 0.0636 40 H 2.5170 -4.9567 1.3572 H 1 ****1 0.0636 41 H 4.1605 -6.3299 0.2197 H 1 ****1 0.0626 42 H 5.5491 -2.9451 -1.8464 H 1 ****1 0.0626 43 H 4.9255 -7.2646 -1.4136 H 1 ****1 0.1493 44 H 7.6144 -7.4356 -2.4834 H 1 ****1 0.0512 45 H 6.3212 -7.7341 -3.6196 H 1 ****1 0.0512 46 H 4.9140 -9.7656 -3.3691 H 1 ****1 0.0622 47 H 4.6912 -11.9913 -2.4317 H 1 ****1 0.0654 48 H 7.7237 -11.1418 0.3454 H 1 ****1 0.0654 49 H 7.9435 -8.9159 -0.5791 H 1 ****1 0.0622 50 H 6.8492 -14.6473 0.3695 H 1 ****1 0.0660 51 H 7.4882 -13.0996 0.8686 H 1 ****1 0.0660 52 H 7.8954 -13.7474 -0.7023 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 26 30 1 32 27 28 ar 33 28 23 ar 34 30 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 24 46 1 50 25 47 1 51 27 48 1 52 28 49 1 53 31 50 1 54 31 51 1 55 31 52 1 @MOLECULE DC-LH-0000445 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7836 -0.3909 2.2477 C.ar 1 ****1 0.0418 2 C2 -2.2039 0.7639 1.6063 C.ar 1 ****1 -0.0413 3 C3 -1.5072 1.2176 0.4831 C.ar 1 ****1 -0.0342 4 C4 -0.3974 0.5464 -0.0139 C.ar 1 ****1 0.0764 5 C5 0.0317 -0.6221 0.6326 C.ar 1 ****1 0.0418 6 C6 -0.6759 -1.0846 1.7731 C.ar 1 ****1 -0.0309 7 N1 0.2209 1.0588 -1.0782 N.ar 1 ****1 -0.2322 8 C7 1.3064 0.4156 -1.5266 C.ar 1 ****1 0.1287 9 N2 1.7854 -0.7210 -1.0044 N.ar 1 ****1 -0.2169 10 C8 1.1658 -1.2392 0.0726 C.ar 1 ****1 0.1342 11 C9 2.0489 1.0164 -2.6799 C.3 1 ****1 -0.0045 12 N3 1.7010 -2.4013 0.6976 N.pl3 1 ****1 -0.2989 13 C10 2.8601 -3.1257 0.3407 C.ar 1 ****1 0.0324 14 C11 3.9829 -2.5302 -0.2483 C.ar 1 ****1 -0.0398 15 C12 2.9325 -4.4894 0.6552 C.ar 1 ****1 -0.0398 16 C13 4.0486 -5.2530 0.3021 C.ar 1 ****1 -0.0479 17 C14 5.1321 -4.6597 -0.3639 C.ar 1 ****1 0.0368 18 C15 5.1027 -3.2854 -0.6099 C.ar 1 ****1 -0.0479 19 C16 6.3117 -5.4660 -0.7949 C.2 1 ****1 0.2443 20 O1 7.4211 -4.9426 -0.9265 O.2 1 ****1 -0.2702 21 N4 6.0593 -6.7902 -1.0590 N.am 1 ****1 -0.3072 22 C17 7.0839 -7.7035 -1.5034 C.3 1 ****1 0.0371 23 C18 6.4937 -9.0687 -1.7547 C.ar 1 ****1 -0.0303 24 C19 5.9722 -9.4029 -3.0126 C.ar 1 ****1 -0.0565 25 C20 5.4037 -10.6611 -3.2364 C.ar 1 ****1 -0.0498 26 C21 5.3350 -11.6070 -2.2035 C.ar 1 ****1 0.0548 27 C22 5.8296 -11.2596 -0.9372 C.ar 1 ****1 -0.0498 28 C23 6.3966 -10.0019 -0.7140 C.ar 1 ****1 -0.0565 29 Cl1 -2.6235 -0.9655 3.6322 Cl 1 ****1 -0.0835 30 C24 4.7474 -12.9787 -2.4318 C.3 1 ****1 0.4174 31 F1 4.3083 -13.1817 -3.7055 F 1 ****1 -0.1659 32 F2 5.6413 -13.9761 -2.1830 F 1 ****1 -0.1659 33 F3 3.6777 -13.2277 -1.6257 F 1 ****1 -0.1659 34 H -3.0241 1.2840 1.9553 H 1 ****1 0.0633 35 H -1.8268 2.0767 0.0088 H 1 ****1 0.0639 36 H -0.3654 -1.9432 2.2542 H 1 ****1 0.0640 37 H 1.5570 1.9139 -2.9921 H 1 ****1 0.0308 38 H 2.0700 0.3202 -3.4922 H 1 ****1 0.0308 39 H 3.0502 1.2445 -2.3795 H 1 ****1 0.0308 40 H 1.2015 -2.7421 1.4745 H 1 ****1 0.1536 41 H 3.9836 -1.5124 -0.4190 H 1 ****1 0.0636 42 H 2.1488 -4.9372 1.1557 H 1 ****1 0.0636 43 H 4.0761 -6.2586 0.5323 H 1 ****1 0.0626 44 H 5.9098 -2.8259 -1.0599 H 1 ****1 0.0626 45 H 5.1428 -7.1295 -0.9404 H 1 ****1 0.1493 46 H 7.8404 -7.7790 -0.7504 H 1 ****1 0.0512 47 H 7.5088 -7.3345 -2.4134 H 1 ****1 0.0512 48 H 6.0082 -8.7142 -3.7804 H 1 ****1 0.0621 49 H 5.0315 -10.8954 -4.1700 H 1 ****1 0.0623 50 H 5.7741 -11.9396 -0.1630 H 1 ****1 0.0623 51 H 6.7469 -9.7583 0.2257 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 26 30 1 32 27 28 ar 33 28 23 ar 34 30 31 1 35 30 32 1 36 30 33 1 37 2 34 1 38 3 35 1 39 6 36 1 40 11 37 1 41 11 38 1 42 11 39 1 43 12 40 1 44 14 41 1 45 15 42 1 46 16 43 1 47 18 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 27 50 1 54 28 51 1 @MOLECULE DC-LH-0000446 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8822 -2.0600 -1.3354 C.ar 1 ****1 0.0418 2 C2 -3.3999 -0.8630 -1.8042 C.ar 1 ****1 -0.0413 3 C3 -2.5805 0.2702 -1.8490 C.ar 1 ****1 -0.0342 4 C4 -1.2363 0.2186 -1.4968 C.ar 1 ****1 0.0764 5 C5 -0.6943 -1.0131 -1.1199 C.ar 1 ****1 0.0418 6 C6 -1.5492 -2.1313 -0.9618 C.ar 1 ****1 -0.0309 7 N1 -0.5131 1.3390 -1.5372 N.ar 1 ****1 -0.2322 8 C7 0.7843 1.2510 -1.2018 C.ar 1 ****1 0.1287 9 N2 1.4328 0.1013 -0.9400 N.ar 1 ****1 -0.2169 10 C8 0.6980 -1.0290 -0.9423 C.ar 1 ****1 0.1342 11 C9 1.5423 2.5415 -1.1170 C.3 1 ****1 -0.0045 12 N3 1.4171 -2.2341 -0.7599 N.pl3 1 ****1 -0.2989 13 C10 1.3178 -3.4444 -1.4942 C.ar 1 ****1 0.0324 14 C11 0.7065 -3.5383 -2.7539 C.ar 1 ****1 -0.0398 15 C12 1.8629 -4.6107 -0.9411 C.ar 1 ****1 -0.0398 16 C13 1.7887 -5.8357 -1.6187 C.ar 1 ****1 -0.0479 17 C14 1.1477 -5.9235 -2.8598 C.ar 1 ****1 0.0368 18 C15 0.6074 -4.7656 -3.4270 C.ar 1 ****1 -0.0479 19 C16 1.0953 -7.2460 -3.5460 C.2 1 ****1 0.2438 20 O1 1.9841 -8.0739 -3.3455 O.2 1 ****1 -0.2702 21 N4 0.0107 -7.4787 -4.3627 N.am 1 ****1 -0.3144 22 C17 -0.1667 -8.7288 -5.0620 C.3 1 ****1 0.0004 23 Cl1 -3.8651 -3.4658 -1.2577 Cl 1 ****1 -0.0835 24 H -4.3816 -0.8080 -2.1177 H 1 ****1 0.0633 25 H -2.9853 1.1699 -2.1521 H 1 ****1 0.0639 26 H -1.1761 -3.0077 -0.5647 H 1 ****1 0.0640 27 H 0.8885 3.3553 -1.3520 H 1 ****1 0.0308 28 H 2.3548 2.5243 -1.8131 H 1 ****1 0.0308 29 H 1.9247 2.6661 -0.1255 H 1 ****1 0.0308 30 H 2.0735 -2.2327 -0.0262 H 1 ****1 0.1536 31 H 0.3222 -2.6877 -3.1941 H 1 ****1 0.0636 32 H 2.3264 -4.5673 -0.0200 H 1 ****1 0.0636 33 H 2.2100 -6.6792 -1.1992 H 1 ****1 0.0626 34 H 0.1345 -4.8135 -4.3430 H 1 ****1 0.0626 35 H -0.6642 -6.7704 -4.4728 H 1 ****1 0.1487 36 H 0.6488 -9.3833 -4.8351 H 1 ****1 0.0426 37 H -0.1954 -8.5469 -6.1161 H 1 ****1 0.0426 38 H -1.0850 -9.1830 -4.7533 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 @MOLECULE DC-LH-0000447 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.8832 1.2795 -1.0183 C.ar 1 ****1 0.0418 2 C2 4.3729 2.4251 -1.6119 C.ar 1 ****1 -0.0413 3 C3 3.0274 2.4634 -1.9883 C.ar 1 ****1 -0.0342 4 C4 2.1763 1.3853 -1.7837 C.ar 1 ****1 0.0764 5 C5 2.6894 0.2268 -1.1826 C.ar 1 ****1 0.0418 6 C6 4.0565 0.1808 -0.8033 C.ar 1 ****1 -0.0309 7 N1 0.9070 1.4989 -2.1815 N.ar 1 ****1 -0.2322 8 C7 0.1096 0.4384 -1.9996 C.ar 1 ****1 0.1287 9 N2 0.4905 -0.7072 -1.4288 N.ar 1 ****1 -0.2169 10 C8 1.7685 -0.8224 -1.0306 C.ar 1 ****1 0.1342 11 C9 -1.3161 0.5382 -2.4382 C.3 1 ****1 -0.0045 12 N3 2.1836 -2.0439 -0.4394 N.pl3 1 ****1 -0.2989 13 C10 1.4906 -3.2756 -0.4762 C.ar 1 ****1 0.0324 14 C11 1.7112 -4.2150 0.5415 C.ar 1 ****1 -0.0397 15 C12 0.6725 -3.6442 -1.5505 C.ar 1 ****1 -0.0397 16 C13 0.0253 -4.8779 -1.5697 C.ar 1 ****1 -0.0460 17 C14 0.2074 -5.7867 -0.5233 C.ar 1 ****1 0.0591 18 C15 1.0682 -5.4588 0.5280 C.ar 1 ****1 -0.0460 19 C16 -0.4750 -7.1100 -0.5248 C.2 1 ****1 0.3389 20 O1 -0.3277 -7.9629 0.3247 O.2 1 ****1 -0.2450 21 O2 -1.2175 -7.2096 -1.6577 O.3 1 ****1 -0.4645 22 C17 -1.6811 -8.5167 -1.9737 C.3 1 ****1 0.0820 23 Cl1 6.5376 1.2165 -0.5572 Cl 1 ****1 -0.0835 24 H 4.9819 3.2423 -1.7741 H 1 ****1 0.0633 25 H 2.6555 3.3181 -2.4313 H 1 ****1 0.0639 26 H 4.4394 -0.6719 -0.3659 H 1 ****1 0.0640 27 H -1.4882 1.4993 -2.8759 H 1 ****1 0.0308 28 H -1.9592 0.4111 -1.5925 H 1 ****1 0.0308 29 H -1.5214 -0.2244 -3.1601 H 1 ****1 0.0308 30 H 3.0404 -2.0324 0.0453 H 1 ****1 0.1536 31 H 2.3576 -3.9859 1.3127 H 1 ****1 0.0636 32 H 0.5467 -2.9922 -2.3405 H 1 ****1 0.0636 33 H -0.5915 -5.1219 -2.3602 H 1 ****1 0.0626 34 H 1.2297 -6.1324 1.2930 H 1 ****1 0.0626 35 H -2.2515 -8.4837 -2.8785 H 1 ****1 0.0661 36 H -2.2966 -8.8791 -1.1771 H 1 ****1 0.0661 37 H -0.8440 -9.1704 -2.1035 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 1 25 21 22 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 18 34 1 37 22 35 1 38 22 36 1 39 22 37 1 @MOLECULE DC-LH-0000448 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1765 0.5462 -1.5140 C.ar 1 ****1 0.0418 2 C2 1.6555 1.7277 -1.0130 C.ar 1 ****1 -0.0413 3 C3 1.0719 1.7349 0.2568 C.ar 1 ****1 -0.0342 4 C4 1.0053 0.5899 1.0423 C.ar 1 ****1 0.0764 5 C5 1.5327 -0.6076 0.5414 C.ar 1 ****1 0.0418 6 C6 2.1032 -0.6159 -0.7573 C.ar 1 ****1 -0.0309 7 N1 0.4080 0.6787 2.2309 N.ar 1 ****1 -0.2322 8 C7 0.2853 -0.4466 2.9497 C.ar 1 ****1 0.1287 9 N2 0.7451 -1.6523 2.5702 N.ar 1 ****1 -0.2169 10 C8 1.3818 -1.7256 1.3813 C.ar 1 ****1 0.1342 11 C9 -0.4150 -0.3221 4.2696 C.3 1 ****1 -0.0045 12 N3 1.7758 -3.0240 0.9961 N.pl3 1 ****1 -0.2989 13 C10 2.9891 -3.4939 0.4466 C.ar 1 ****1 0.0324 14 C11 4.2237 -2.8491 0.5965 C.ar 1 ****1 -0.0398 15 C12 2.9532 -4.6897 -0.2837 C.ar 1 ****1 -0.0398 16 C13 4.1066 -5.2219 -0.8706 C.ar 1 ****1 -0.0479 17 C14 5.3385 -4.5709 -0.7238 C.ar 1 ****1 0.0368 18 C15 5.3853 -3.3756 0.0039 C.ar 1 ****1 -0.0479 19 C16 6.5809 -5.1063 -1.3586 C.2 1 ****1 0.2441 20 O1 7.4959 -4.3456 -1.6797 O.2 1 ****1 -0.2702 21 N4 6.6308 -6.4737 -1.5367 N.am 1 ****1 -0.3116 22 C17 7.7616 -7.1395 -2.1540 C.3 1 ****1 0.0091 23 Cl1 2.8990 0.5078 -3.0718 Cl 1 ****1 -0.0835 24 C18 7.5530 -8.6432 -2.1978 C.3 1 ****1 -0.0495 25 H 1.6980 2.5942 -1.5718 H 1 ****1 0.0633 26 H 0.6786 2.6164 0.6221 H 1 ****1 0.0639 27 H 2.4694 -1.4991 -1.1457 H 1 ****1 0.0640 28 H -0.7157 0.6938 4.4194 H 1 ****1 0.0308 29 H 0.2491 -0.6169 5.0550 H 1 ****1 0.0308 30 H -1.2783 -0.9542 4.2764 H 1 ****1 0.0308 31 H 1.0912 -3.7181 1.1330 H 1 ****1 0.1536 32 H 4.2813 -1.9784 1.1476 H 1 ****1 0.0636 33 H 2.0563 -5.1887 -0.3910 H 1 ****1 0.0636 34 H 4.0497 -6.0975 -1.4138 H 1 ****1 0.0626 35 H 6.2822 -2.8755 0.1066 H 1 ****1 0.0626 36 H 5.8691 -7.0184 -1.2329 H 1 ****1 0.1490 37 H 8.6445 -6.9254 -1.5887 H 1 ****1 0.0459 38 H 7.8614 -6.7807 -3.1571 H 1 ****1 0.0459 39 H 7.4513 -9.0184 -1.2009 H 1 ****1 0.0245 40 H 8.3946 -9.1065 -2.6691 H 1 ****1 0.0245 41 H 6.6662 -8.8642 -2.7543 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @MOLECULE DC-LH-0000449 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.7225 -4.2948 4.9556 C.ar 1 ****1 0.0418 2 C2 2.8701 -4.8735 5.8827 C.ar 1 ****1 -0.0413 3 C3 1.4882 -4.7805 5.6914 C.ar 1 ****1 -0.0342 4 C4 0.9431 -4.1979 4.5506 C.ar 1 ****1 0.0764 5 C5 1.8090 -3.6614 3.5894 C.ar 1 ****1 0.0418 6 C6 3.1987 -3.6297 3.8555 C.ar 1 ****1 -0.0309 7 N1 -0.3835 -4.1883 4.4073 N.ar 1 ****1 -0.2322 8 C7 -0.8836 -3.6507 3.2830 C.ar 1 ****1 0.1287 9 N2 -0.1442 -3.1836 2.2590 N.ar 1 ****1 -0.2169 10 C8 1.1966 -3.2147 2.4044 C.ar 1 ****1 0.1342 11 C9 -2.3779 -3.6215 3.1567 C.3 1 ****1 -0.0045 12 N3 1.9432 -2.7629 1.2846 N.pl3 1 ****1 -0.2989 13 C10 3.0588 -3.3897 0.6709 C.ar 1 ****1 0.0324 14 C11 3.9638 -2.6007 -0.0532 C.ar 1 ****1 -0.0398 15 C12 3.2658 -4.7730 0.6913 C.ar 1 ****1 -0.0398 16 C13 4.4063 -5.3374 0.0969 C.ar 1 ****1 -0.0479 17 C14 5.3102 -4.5414 -0.6092 C.ar 1 ****1 0.0368 18 C15 5.0690 -3.1680 -0.7039 C.ar 1 ****1 -0.0479 19 C16 6.5130 -5.2103 -1.2180 C.2 1 ****1 0.2441 20 O1 6.7420 -6.3815 -0.9782 O.2 1 ****1 -0.2702 21 N4 7.3138 -4.4360 -2.0443 N.am 1 ****1 -0.3114 22 C17 8.4875 -4.9802 -2.6948 C.3 1 ****1 0.0116 23 Cl1 5.4244 -4.4633 5.1147 Cl 1 ****1 -0.0835 24 C18 9.7396 -4.2228 -2.2667 C.3 1 ****1 -0.0402 25 C19 10.9710 -4.7892 -2.9515 C.3 1 ****1 -0.0639 26 H 3.2511 -5.3675 6.7048 H 1 ****1 0.0633 27 H 0.8550 -5.1538 6.4158 H 1 ****1 0.0639 28 H 3.8281 -3.1077 3.2260 H 1 ****1 0.0640 29 H -2.8188 -4.0232 4.0451 H 1 ****1 0.0308 30 H -2.6761 -4.2089 2.3135 H 1 ****1 0.0308 31 H -2.7047 -2.6117 3.0215 H 1 ****1 0.0308 32 H 1.6518 -1.9114 0.8853 H 1 ****1 0.1536 33 H 3.8135 -1.5812 -0.1084 H 1 ****1 0.0636 34 H 2.5725 -5.3858 1.1483 H 1 ****1 0.0636 35 H 4.5781 -6.3513 0.1830 H 1 ****1 0.0626 36 H 5.7055 -2.5701 -1.2538 H 1 ****1 0.0626 37 H 7.0781 -3.4917 -2.1925 H 1 ****1 0.1490 38 H 8.3719 -4.8971 -3.7553 H 1 ****1 0.0462 39 H 8.5927 -6.0070 -2.4127 H 1 ****1 0.0462 40 H 9.8566 -4.3088 -1.2066 H 1 ****1 0.0278 41 H 9.6325 -3.1957 -2.5466 H 1 ****1 0.0278 42 H 11.0894 -5.8172 -2.6793 H 1 ****1 0.0230 43 H 11.8350 -4.2373 -2.6452 H 1 ****1 0.0230 44 H 10.8562 -4.7121 -4.0125 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 24 1 27 24 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 18 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @MOLECULE DC-LH-0000450 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1912 -0.7446 3.2985 C.ar 1 ****1 0.0418 2 C2 -1.8018 0.3835 2.7691 C.ar 1 ****1 -0.0413 3 C3 -1.5512 0.7460 1.4409 C.ar 1 ****1 -0.0342 4 C4 -0.7155 -0.0024 0.6207 C.ar 1 ****1 0.0764 5 C5 -0.1293 -1.1591 1.1505 C.ar 1 ****1 0.0418 6 C6 -0.3543 -1.5155 2.5023 C.ar 1 ****1 -0.0309 7 N1 -0.4924 0.4158 -0.6293 N.ar 1 ****1 -0.2322 8 C7 0.3406 -0.3162 -1.3843 C.ar 1 ****1 0.1287 9 N2 0.9248 -1.4535 -0.9874 N.ar 1 ****1 -0.2169 10 C8 0.6942 -1.8711 0.2720 C.ar 1 ****1 0.1342 11 C9 0.6454 0.1637 -2.7694 C.3 1 ****1 -0.0045 12 N3 1.3196 -3.0639 0.7179 N.pl3 1 ****1 -0.2989 13 C10 2.5336 -3.5762 0.2232 C.ar 1 ****1 0.0324 14 C11 3.5669 -2.7085 -0.1570 C.ar 1 ****1 -0.0398 15 C12 2.7591 -4.9563 0.1582 C.ar 1 ****1 -0.0398 16 C13 3.9707 -5.4552 -0.3355 C.ar 1 ****1 -0.0479 17 C14 4.9685 -4.5751 -0.7671 C.ar 1 ****1 0.0368 18 C15 4.7723 -3.1969 -0.6546 C.ar 1 ****1 -0.0479 19 C16 6.2219 -5.1302 -1.3524 C.2 1 ****1 0.2443 20 O1 6.6336 -6.2280 -1.0163 O.2 1 ****1 -0.2702 21 N4 6.8203 -4.3372 -2.3137 N.am 1 ****1 -0.3090 22 C17 8.0001 -4.7677 -3.0347 C.3 1 ****1 0.0178 23 Cl1 -1.4675 -1.1910 4.9342 Cl 1 ****1 -0.0835 24 C18 8.4614 -3.6875 -4.0111 C.3 1 ****1 -0.0469 25 C19 9.6963 -4.0871 -4.8025 C.3 1 ****1 -0.0469 26 H -2.4368 0.9516 3.3513 H 1 ****1 0.0633 27 H -1.9999 1.5935 1.0595 H 1 ****1 0.0639 28 H 0.1052 -2.3509 2.8972 H 1 ****1 0.0640 29 H 0.1171 1.0755 -2.9553 H 1 ****1 0.0308 30 H 0.3396 -0.5766 -3.4788 H 1 ****1 0.0308 31 H 1.6973 0.3353 -2.8640 H 1 ****1 0.0308 32 H 0.8689 -3.5735 1.4296 H 1 ****1 0.1536 33 H 3.4319 -1.6894 -0.0665 H 1 ****1 0.0636 34 H 2.0271 -5.6106 0.4763 H 1 ****1 0.0636 35 H 4.1278 -6.4742 -0.3810 H 1 ****1 0.0626 36 H 5.5180 -2.5427 -0.9392 H 1 ****1 0.0626 37 H 6.4333 -3.4544 -2.5138 H 1 ****1 0.1493 38 H 7.8921 -5.6571 -2.4498 H 1 ****1 0.0493 39 H 7.8022 -2.8469 -3.9505 H 1 ****1 0.0247 40 H 8.4501 -4.0786 -5.0070 H 1 ****1 0.0247 41 H 9.4551 -3.3804 -3.7598 H 1 ****1 0.0247 42 H 9.4642 -3.1058 -5.1605 H 1 ****1 0.0247 43 H 9.6615 -4.7811 -5.6162 H 1 ****1 0.0247 44 H 10.6771 -4.0879 -4.3748 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 24 1 27 22 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 18 36 1 39 21 37 1 40 22 38 1 41 24 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @MOLECULE DC-LH-0000451 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8233 -0.6211 2.6052 C.ar 1 ****1 0.0418 2 C2 -3.0753 -1.2033 2.4755 C.ar 1 ****1 -0.0413 3 C3 -3.2306 -2.3089 1.6377 C.ar 1 ****1 -0.0342 4 C4 -2.1653 -2.8488 0.9290 C.ar 1 ****1 0.0764 5 C5 -0.8850 -2.2911 1.0855 C.ar 1 ****1 0.0418 6 C6 -0.7288 -1.1580 1.9290 C.ar 1 ****1 -0.0309 7 N1 -2.4198 -3.8845 0.1297 N.ar 1 ****1 -0.2322 8 C7 -1.3909 -4.3959 -0.5544 C.ar 1 ****1 0.1287 9 N2 -0.1263 -3.9762 -0.4476 N.ar 1 ****1 -0.2169 10 C8 0.1413 -2.9435 0.3721 C.ar 1 ****1 0.1342 11 C9 -1.6507 -5.5469 -1.4729 C.3 1 ****1 -0.0045 12 N3 1.4989 -2.5656 0.5584 N.pl3 1 ****1 -0.2989 13 C10 2.6538 -3.2475 0.1022 C.ar 1 ****1 0.0324 14 C11 3.8376 -2.5348 -0.1409 C.ar 1 ****1 -0.0398 15 C12 2.6933 -4.6405 -0.0477 C.ar 1 ****1 -0.0398 16 C13 3.8556 -5.3036 -0.4538 C.ar 1 ****1 -0.0479 17 C14 5.0258 -4.5881 -0.6939 C.ar 1 ****1 0.0368 18 C15 5.0095 -3.1920 -0.5509 C.ar 1 ****1 -0.0479 19 C16 6.2926 -5.2605 -1.1082 C.2 1 ****1 0.2443 20 O1 7.1320 -4.6527 -1.7558 O.2 1 ****1 -0.2702 21 N4 6.4382 -6.5715 -0.6789 N.am 1 ****1 -0.3085 22 C17 7.5957 -7.3530 -0.9723 C.3 1 ****1 0.0235 23 Cl1 -1.6255 0.7659 3.6013 Cl 1 ****1 -0.0835 24 C18 7.6042 -8.2518 -2.1764 C.3 1 ****1 -0.0328 25 C19 7.5769 -8.8496 -0.8010 C.3 1 ****1 -0.0328 26 H -3.8834 -0.8232 2.9928 H 1 ****1 0.0633 27 H -4.1645 -2.7376 1.5421 H 1 ****1 0.0639 28 H 0.2030 -0.7290 2.0420 H 1 ****1 0.0640 29 H -2.6949 -5.7803 -1.4658 H 1 ****1 0.0308 30 H -1.0927 -6.3986 -1.1441 H 1 ****1 0.0308 31 H -1.3504 -5.2856 -2.4661 H 1 ****1 0.0308 32 H 1.6545 -1.7343 1.0623 H 1 ****1 0.1536 33 H 3.8476 -1.5104 -0.0164 H 1 ****1 0.0636 34 H 1.8424 -5.1912 0.1467 H 1 ****1 0.0636 35 H 3.8461 -6.3283 -0.5762 H 1 ****1 0.0626 36 H 5.8626 -2.6457 -0.7480 H 1 ****1 0.0626 37 H 5.7142 -6.9790 -0.1507 H 1 ****1 0.1493 38 H 8.2159 -6.5614 -0.6069 H 1 ****1 0.0498 39 H 8.4863 -8.3326 -2.7767 H 1 ****1 0.0284 40 H 6.9979 -8.3459 -3.0530 H 1 ****1 0.0284 41 H 8.4394 -9.3555 -0.4201 H 1 ****1 0.0284 42 H 6.9438 -9.5450 -0.2905 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 24 1 27 24 25 1 28 25 22 1 29 2 26 1 30 3 27 1 31 6 28 1 32 11 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 18 36 1 40 21 37 1 41 22 38 1 42 24 39 1 43 24 40 1 44 25 41 1 45 25 42 1 @MOLECULE DC-LH-0000452 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0774 0.3734 3.5773 C.ar 1 ****1 0.0418 2 C2 -0.5026 1.5755 3.0296 C.ar 1 ****1 -0.0413 3 C3 -0.3832 1.7819 1.6530 C.ar 1 ****1 -0.0342 4 C4 0.1625 0.8206 0.8114 C.ar 1 ****1 0.0764 5 C5 0.6185 -0.3841 1.3653 C.ar 1 ****1 0.0418 6 C6 0.4814 -0.6061 2.7600 C.ar 1 ****1 -0.0309 7 N1 0.2497 1.1005 -0.4898 N.ar 1 ****1 -0.2322 8 C7 0.8271 0.1851 -1.2806 C.ar 1 ****1 0.1287 9 N2 1.3261 -0.9827 -0.8567 N.ar 1 ****1 -0.2169 10 C8 1.2404 -1.2589 0.4577 C.ar 1 ****1 0.1342 11 C9 0.9150 0.4810 -2.7445 C.3 1 ****1 -0.0045 12 N3 1.8019 -2.4765 0.9244 N.pl3 1 ****1 -0.2989 13 C10 2.9219 -3.1354 0.3665 C.ar 1 ****1 0.0324 14 C11 3.9865 -2.4221 -0.2034 C.ar 1 ****1 -0.0398 15 C12 3.0420 -4.5274 0.4767 C.ar 1 ****1 -0.0398 16 C13 4.1632 -5.1969 -0.0332 C.ar 1 ****1 -0.0479 17 C14 5.2068 -4.4719 -0.6205 C.ar 1 ****1 0.0368 18 C15 5.1127 -3.0813 -0.7042 C.ar 1 ****1 -0.0479 19 C16 6.3801 -5.2038 -1.1795 C.2 1 ****1 0.2441 20 O1 6.2501 -6.3323 -1.6245 O.2 1 ****1 -0.2702 21 N4 7.5797 -4.5177 -1.1364 N.am 1 ****1 -0.3111 22 C17 8.7952 -5.0499 -1.7054 C.3 1 ****1 0.0147 23 Cl1 -0.2262 0.1035 5.2681 Cl 1 ****1 -0.0835 24 C18 8.8956 -4.6600 -3.1491 C.3 1 ****1 -0.0254 25 C19 10.0900 -5.0914 -3.9650 C.3 1 ****1 -0.0485 26 C20 9.9111 -3.6428 -3.6101 C.3 1 ****1 -0.0485 27 H -0.9033 2.3102 3.6336 H 1 ****1 0.0633 28 H -0.7098 2.6739 1.2497 H 1 ****1 0.0639 29 H 0.7976 -1.4984 3.1710 H 1 ****1 0.0640 30 H 0.4816 1.4393 -2.9413 H 1 ****1 0.0308 31 H 0.3847 -0.2696 -3.2926 H 1 ****1 0.0308 32 H 1.9414 0.4849 -3.0466 H 1 ****1 0.0308 33 H 1.3743 -2.8989 1.7042 H 1 ****1 0.1536 34 H 3.9375 -1.3925 -0.2539 H 1 ****1 0.0636 35 H 2.2943 -5.0673 0.9398 H 1 ****1 0.0636 36 H 4.2193 -6.2257 0.0245 H 1 ****1 0.0626 37 H 5.8766 -2.5388 -1.1370 H 1 ****1 0.0626 38 H 7.6060 -3.6345 -0.7021 H 1 ****1 0.1490 39 H 8.7868 -6.1169 -1.6258 H 1 ****1 0.0465 40 H 9.6356 -4.6542 -1.1743 H 1 ****1 0.0465 41 H 7.8338 -4.7573 -3.2383 H 1 ****1 0.0316 42 H 9.9580 -5.4142 -4.9765 H 1 ****1 0.0269 43 H 10.8728 -5.8096 -3.8373 H 1 ****1 0.0269 44 H 9.6517 -2.9345 -4.3690 H 1 ****1 0.0269 45 H 10.5138 -2.9035 -3.1253 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 21 am 25 21 22 1 26 22 24 1 27 24 25 1 28 25 26 1 29 26 24 1 30 2 27 1 31 3 28 1 32 6 29 1 33 11 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 @MOLECULE DC-LH-0000453 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0206 -0.1631 3.6764 C.ar 1 ****1 0.0418 2 C2 -0.9031 1.2076 3.8492 C.ar 1 ****1 -0.0413 3 C3 0.1884 1.8786 3.2915 C.ar 1 ****1 -0.0342 4 C4 1.1603 1.2152 2.5535 C.ar 1 ****1 0.0764 5 C5 1.0418 -0.1709 2.3698 C.ar 1 ****1 0.0418 6 C6 -0.0557 -0.8577 2.9533 C.ar 1 ****1 -0.0309 7 N1 2.1653 1.9340 2.0507 N.ar 1 ****1 -0.2322 8 C7 3.0929 1.2788 1.3420 C.ar 1 ****1 0.1287 9 N2 3.0655 -0.0337 1.0853 N.ar 1 ****1 -0.2169 10 C8 2.0535 -0.7620 1.5901 C.ar 1 ****1 0.1342 11 C9 4.2374 2.0595 0.7772 C.3 1 ****1 -0.0045 12 N3 2.0184 -2.1634 1.3444 N.pl3 1 ****1 -0.2989 13 C10 2.9663 -2.9418 0.6394 C.ar 1 ****1 0.0324 14 C11 4.3309 -2.6366 0.6158 C.ar 1 ****1 -0.0398 15 C12 2.5523 -4.1323 0.0220 C.ar 1 ****1 -0.0398 16 C13 3.4569 -4.9273 -0.6936 C.ar 1 ****1 -0.0479 17 C14 4.8067 -4.5671 -0.7707 C.ar 1 ****1 0.0370 18 C15 5.2457 -3.4522 -0.0544 C.ar 1 ****1 -0.0479 19 C16 5.7506 -5.4255 -1.5385 C.2 1 ****1 0.2466 20 O1 5.5071 -6.6395 -1.5784 O.2 1 ****1 -0.2700 21 Cl1 -2.3617 -1.0033 4.3462 Cl 1 ****1 -0.0835 22 N4 6.8740 -4.8643 -2.1648 N.am 1 ****1 -0.2975 23 C17 7.7675 -5.7957 -2.8583 C.3 1 ****1 0.0150 24 C18 9.1846 -5.2474 -3.0422 C.3 1 ****1 -0.0371 25 C19 9.1902 -3.8193 -3.5801 C.3 1 ****1 -0.0502 26 C20 8.3033 -2.9355 -2.7132 C.3 1 ****1 -0.0371 27 C21 6.8870 -3.4963 -2.7005 C.3 1 ****1 0.0150 28 H -1.6155 1.7277 4.3851 H 1 ****1 0.0633 29 H 0.2750 2.8973 3.4322 H 1 ****1 0.0639 30 H -0.1384 -1.8801 2.8401 H 1 ****1 0.0640 31 H 4.1389 3.0882 1.0547 H 1 ****1 0.0308 32 H 4.2343 1.9760 -0.2895 H 1 ****1 0.0308 33 H 5.1577 1.6728 1.1625 H 1 ****1 0.0308 34 H 1.2427 -2.6484 1.7080 H 1 ****1 0.1536 35 H 4.6687 -1.7920 1.1031 H 1 ****1 0.0636 36 H 1.5660 -4.4267 0.0965 H 1 ****1 0.0636 37 H 3.1260 -5.7829 -1.1663 H 1 ****1 0.0626 38 H 6.2527 -3.2291 -0.0197 H 1 ****1 0.0626 39 H 7.3564 -6.0064 -3.8235 H 1 ****1 0.0464 40 H 7.8426 -6.6748 -2.2530 H 1 ****1 0.0464 41 H 9.7097 -5.8760 -3.7307 H 1 ****1 0.0280 42 H 9.6575 -5.2366 -2.0824 H 1 ****1 0.0280 43 H 8.8204 -3.8169 -4.5841 H 1 ****1 0.0266 44 H 10.1906 -3.4401 -3.5622 H 1 ****1 0.0266 45 H 8.2904 -1.9426 -3.1117 H 1 ****1 0.0280 46 H 8.6877 -2.9136 -1.7148 H 1 ****1 0.0280 47 H 6.5046 -3.5070 -3.6998 H 1 ****1 0.0464 48 H 6.2777 -2.8769 -2.0760 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 @MOLECULE DC-LH-0000454 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1501 1.8793 1.4994 C.ar 1 ****1 0.0418 2 C2 -1.4028 2.1543 0.9704 C.ar 1 ****1 -0.0413 3 C3 -2.0958 1.1499 0.2895 C.ar 1 ****1 -0.0342 4 C4 -1.5658 -0.1234 0.1230 C.ar 1 ****1 0.0764 5 C5 -0.3050 -0.4081 0.6677 C.ar 1 ****1 0.0418 6 C6 0.4027 0.6101 1.3562 C.ar 1 ****1 -0.0309 7 N1 -2.2761 -1.0157 -0.5683 N.ar 1 ****1 -0.2322 8 C7 -1.7325 -2.2266 -0.7497 C.ar 1 ****1 0.1287 9 N2 -0.5456 -2.6111 -0.2611 N.ar 1 ****1 -0.2169 10 C8 0.1737 -1.7090 0.4324 C.ar 1 ****1 0.1342 11 C9 -2.5158 -3.2297 -1.5370 C.3 1 ****1 -0.0045 12 N3 1.4619 -2.0693 0.9098 N.pl3 1 ****1 -0.2989 13 C10 2.3736 -3.0008 0.3704 C.ar 1 ****1 0.0324 14 C11 3.5854 -3.2611 1.0311 C.ar 1 ****1 -0.0398 15 C12 2.2166 -3.5362 -0.9091 C.ar 1 ****1 -0.0398 16 C13 3.1844 -4.3620 -1.4789 C.ar 1 ****1 -0.0479 17 C14 4.3194 -4.7338 -0.7653 C.ar 1 ****1 0.0370 18 C15 4.5452 -4.1307 0.4796 C.ar 1 ****1 -0.0479 19 C16 5.3341 -5.6734 -1.3353 C.2 1 ****1 0.2467 20 O1 6.5148 -5.4373 -1.1120 O.2 1 ****1 -0.2700 21 Cl1 0.7235 3.1100 2.3211 Cl 1 ****1 -0.0835 22 N4 4.9188 -6.7797 -2.0924 N.am 1 ****1 -0.2932 23 C17 3.5313 -7.1867 -2.3485 C.3 1 ****1 0.0385 24 C18 3.3779 -8.6962 -2.5234 C.3 1 ****1 0.0635 25 O2 4.2873 -9.1959 -3.5087 O.3 1 ****1 -0.3767 26 C19 5.6401 -8.9353 -3.1044 C.3 1 ****1 0.0635 27 C20 5.9016 -7.4315 -2.9659 C.3 1 ****1 0.0385 28 H -1.8192 3.0923 1.0787 H 1 ****1 0.0633 29 H -3.0277 1.3600 -0.1008 H 1 ****1 0.0639 30 H 1.3335 0.4085 1.7535 H 1 ****1 0.0640 31 H -3.4349 -2.7888 -1.8624 H 1 ****1 0.0308 32 H -2.7261 -4.0800 -0.9224 H 1 ****1 0.0308 33 H -1.9466 -3.5376 -2.3891 H 1 ****1 0.0308 34 H 1.7583 -1.6068 1.7268 H 1 ****1 0.1536 35 H 3.7757 -2.8063 1.9378 H 1 ****1 0.0636 36 H 1.3635 -3.3153 -1.4462 H 1 ****1 0.0636 37 H 3.0571 -4.7027 -2.4447 H 1 ****1 0.0626 38 H 5.4185 -4.3250 0.9939 H 1 ****1 0.0626 39 H 3.1929 -6.7033 -3.2411 H 1 ****1 0.0487 40 H 2.9503 -6.9012 -1.4966 H 1 ****1 0.0487 41 H 2.3761 -8.9123 -2.8310 H 1 ****1 0.0575 42 H 3.5950 -9.1703 -1.5891 H 1 ****1 0.0575 43 H 6.3067 -9.3386 -3.8379 H 1 ****1 0.0575 44 H 5.8017 -9.3947 -2.1517 H 1 ****1 0.0575 45 H 5.8535 -6.9819 -3.9357 H 1 ****1 0.0487 46 H 6.8691 -7.3038 -2.5271 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 @MOLECULE DC-LH-0000455 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1519 -0.5517 1.6880 C.ar 1 ****1 0.0418 2 C2 -2.9863 -1.1393 2.6273 C.ar 1 ****1 -0.0413 3 C3 -2.6514 -2.3879 3.1571 C.ar 1 ****1 -0.0342 4 C4 -1.4991 -3.0625 2.7758 C.ar 1 ****1 0.0764 5 C5 -0.6426 -2.4637 1.8374 C.ar 1 ****1 0.0418 6 C6 -0.9881 -1.2016 1.2871 C.ar 1 ****1 -0.0309 7 N1 -1.2661 -4.2580 3.3209 N.ar 1 ****1 -0.2322 8 C7 -0.1564 -4.8983 2.9368 C.ar 1 ****1 0.1287 9 N2 0.7452 -4.4032 2.0843 N.ar 1 ****1 -0.2169 10 C8 0.5147 -3.2001 1.5287 C.ar 1 ****1 0.1342 11 C9 0.1176 -6.2574 3.4984 C.3 1 ****1 -0.0045 12 N3 1.4549 -2.6893 0.5890 N.pl3 1 ****1 -0.2989 13 C10 2.6356 -3.3338 0.1434 C.ar 1 ****1 0.0324 14 C11 3.7380 -2.5654 -0.2605 C.ar 1 ****1 -0.0398 15 C12 2.7243 -4.7251 0.0091 C.ar 1 ****1 -0.0398 16 C13 3.9016 -5.3433 -0.4145 C.ar 1 ****1 -0.0479 17 C14 5.0151 -4.5704 -0.7484 C.ar 1 ****1 0.0368 18 C15 4.9215 -3.1765 -0.6975 C.ar 1 ****1 -0.0479 19 C16 6.2817 -5.2078 -1.2006 C.2 1 ****1 0.2443 20 O1 7.0403 -4.6117 -1.9597 O.2 1 ****1 -0.2702 21 Cl1 -2.5539 0.9800 1.0204 Cl 1 ****1 -0.0835 22 N4 6.5236 -6.4694 -0.7017 N.am 1 ****1 -0.3085 23 C17 7.7072 -7.2309 -1.0453 C.3 1 ****1 0.0234 24 C18 7.4472 -8.7413 -0.9289 C.3 1 ****1 -0.0345 25 C19 8.4056 -9.2483 0.1416 C.3 1 ****1 -0.0513 26 C20 9.5708 -8.2773 0.0732 C.3 1 ****1 -0.0513 27 C21 8.8797 -6.9336 -0.1035 C.3 1 ****1 -0.0345 28 H -3.8469 -0.6583 2.9321 H 1 ****1 0.0633 29 H -3.2789 -2.8216 3.8523 H 1 ****1 0.0639 30 H -0.3721 -0.7628 0.5849 H 1 ****1 0.0640 31 H -0.6743 -6.5354 4.1621 H 1 ****1 0.0308 32 H 1.0434 -6.2418 4.0347 H 1 ****1 0.0308 33 H 0.1798 -6.9673 2.7002 H 1 ****1 0.0308 34 H 1.2658 -1.8001 0.2112 H 1 ****1 0.1536 35 H 3.6766 -1.5355 -0.2355 H 1 ****1 0.0636 36 H 1.9003 -5.3064 0.2284 H 1 ****1 0.0636 37 H 3.9490 -6.3720 -0.4808 H 1 ****1 0.0626 38 H 5.7257 -2.5960 -0.9824 H 1 ****1 0.0626 39 H 5.8661 -6.8690 -0.0875 H 1 ****1 0.1493 40 H 7.9466 -6.9462 -2.0486 H 1 ****1 0.0498 41 H 7.6423 -9.2256 -1.8628 H 1 ****1 0.0283 42 H 6.4286 -8.9462 -0.6734 H 1 ****1 0.0283 43 H 8.7271 -10.2455 -0.0757 H 1 ****1 0.0266 44 H 7.9576 -9.2896 1.1124 H 1 ****1 0.0266 45 H 10.2066 -8.4961 -0.7591 H 1 ****1 0.0266 46 H 10.2064 -8.3169 0.9331 H 1 ****1 0.0266 47 H 9.5457 -6.2196 -0.5412 H 1 ****1 0.0283 48 H 8.5599 -6.5132 0.8270 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 @MOLECULE DC-LH-0000456 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2818 -1.2201 2.5635 C.ar 1 ****1 0.0418 2 C2 -2.5734 0.1356 2.5365 C.ar 1 ****1 -0.0413 3 C3 -1.6655 1.0200 1.9506 C.ar 1 ****1 -0.0342 4 C4 -0.4619 0.5858 1.4132 C.ar 1 ****1 0.0764 5 C5 -0.1440 -0.7816 1.4692 C.ar 1 ****1 0.0418 6 C6 -1.0826 -1.6868 2.0309 C.ar 1 ****1 -0.0309 7 N1 0.3468 1.5064 0.8880 N.ar 1 ****1 -0.2322 8 C7 1.5290 1.0884 0.4254 C.ar 1 ****1 0.1287 9 N2 1.9421 -0.1824 0.4496 N.ar 1 ****1 -0.2169 10 C8 1.1275 -1.1197 0.9706 C.ar 1 ****1 0.1342 11 C9 2.4488 2.1042 -0.1760 C.3 1 ****1 -0.0045 12 N3 1.5747 -2.4728 1.0069 N.pl3 1 ****1 -0.2989 13 C10 2.8134 -2.9674 0.5250 C.ar 1 ****1 0.0324 14 C11 3.4536 -2.4040 -0.5858 C.ar 1 ****1 -0.0398 15 C12 3.3933 -4.1085 1.1016 C.ar 1 ****1 -0.0398 16 C13 4.5994 -4.6333 0.6078 C.ar 1 ****1 -0.0479 17 C14 5.2343 -4.0341 -0.4858 C.ar 1 ****1 0.0368 18 C15 4.6479 -2.9218 -1.0872 C.ar 1 ****1 -0.0479 19 C16 6.5084 -4.6135 -1.0043 C.2 1 ****1 0.2443 20 O1 6.7501 -5.7989 -0.8641 O.2 1 ****1 -0.2702 21 Cl1 -3.3914 -2.3223 3.2758 Cl 1 ****1 -0.0835 22 N4 7.3694 -3.7114 -1.6017 N.am 1 ****1 -0.3085 23 C17 8.6643 -4.0960 -2.1497 C.3 1 ****1 0.0234 24 C18 9.6313 -2.9038 -2.1060 C.3 1 ****1 -0.0345 25 C19 9.3054 -1.8293 -3.1455 C.3 1 ****1 -0.0514 26 C20 9.1983 -2.4143 -4.5495 C.3 1 ****1 -0.0529 27 C21 8.1984 -3.5650 -4.6014 C.3 1 ****1 -0.0514 28 C22 8.5368 -4.6482 -3.5769 C.3 1 ****1 -0.0345 29 H -3.4530 0.4875 2.9457 H 1 ****1 0.0633 30 H -1.8961 2.0253 1.9161 H 1 ****1 0.0639 31 H -0.8748 -2.6975 2.0446 H 1 ****1 0.0640 32 H 1.9926 3.0709 -0.1284 H 1 ****1 0.0308 33 H 2.6413 1.8506 -1.1976 H 1 ****1 0.0308 34 H 3.3702 2.1174 0.3679 H 1 ****1 0.0308 35 H 0.9613 -3.1307 1.4072 H 1 ****1 0.1536 36 H 3.0301 -1.5832 -1.0462 H 1 ****1 0.0636 37 H 2.9271 -4.5683 1.8993 H 1 ****1 0.0636 38 H 5.0188 -5.4642 1.0535 H 1 ****1 0.0626 39 H 5.0978 -2.4807 -1.9045 H 1 ****1 0.0626 40 H 7.0958 -2.7675 -1.6595 H 1 ****1 0.1493 41 H 9.0595 -4.8833 -1.5423 H 1 ****1 0.0498 42 H 10.6230 -3.2627 -2.2865 H 1 ****1 0.0283 43 H 9.5386 -2.4525 -1.1403 H 1 ****1 0.0283 44 H 10.0803 -1.0916 -3.1358 H 1 ****1 0.0266 45 H 8.3599 -1.3971 -2.8921 H 1 ****1 0.0266 46 H 10.1597 -2.7753 -4.8499 H 1 ****1 0.0265 47 H 8.8574 -1.6436 -5.2089 H 1 ****1 0.0265 48 H 8.2145 -3.9956 -5.5808 H 1 ****1 0.0266 49 H 7.2280 -3.1771 -4.3716 H 1 ****1 0.0266 50 H 9.4659 -5.1017 -3.8526 H 1 ****1 0.0283 51 H 7.7345 -5.3562 -3.5787 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 @MOLECULE DC-LH-0000457 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0121 -0.4879 1.4430 C.ar 1 ****1 0.0418 2 C2 -2.6440 -0.6834 2.6628 C.ar 1 ****1 -0.0413 3 C3 -1.9563 -1.3221 3.6985 C.ar 1 ****1 -0.0342 4 C4 -0.6516 -1.7732 3.5434 C.ar 1 ****1 0.0764 5 C5 -0.0107 -1.5717 2.3128 C.ar 1 ****1 0.0418 6 C6 -0.7042 -0.9251 1.2593 C.ar 1 ****1 -0.0309 7 N1 -0.0707 -2.3953 4.5708 N.ar 1 ****1 -0.2322 8 C7 1.1724 -2.8619 4.3862 C.ar 1 ****1 0.1287 9 N2 1.8774 -2.7243 3.2556 N.ar 1 ****1 -0.2169 10 C8 1.2926 -2.0854 2.2234 C.ar 1 ****1 0.1342 11 C9 1.8300 -3.5623 5.5339 C.3 1 ****1 -0.0045 12 N3 2.0203 -1.9396 1.0101 N.pl3 1 ****1 -0.2989 13 C10 3.0837 -2.7637 0.5824 C.ar 1 ****1 0.0324 14 C11 4.1070 -2.2534 -0.2281 C.ar 1 ****1 -0.0398 15 C12 3.0916 -4.1349 0.8703 C.ar 1 ****1 -0.0398 16 C13 4.1304 -4.9642 0.4416 C.ar 1 ****1 -0.0479 17 C14 5.1880 -4.4305 -0.3015 C.ar 1 ****1 0.0368 18 C15 5.1564 -3.0778 -0.6600 C.ar 1 ****1 -0.0479 19 C16 6.3446 -5.2763 -0.7350 C.2 1 ****1 0.2443 20 O1 6.9763 -5.0038 -1.7403 O.2 1 ****1 -0.2702 21 Cl1 -2.8486 0.2837 0.1555 Cl 1 ****1 -0.0835 22 N4 6.6372 -6.3335 0.1059 N.am 1 ****1 -0.3081 23 C17 7.7699 -7.2312 -0.1106 C.3 1 ****1 0.0330 24 C18 7.4834 -8.6060 0.4999 C.3 1 ****1 0.0061 25 C19 7.5937 -8.5984 2.0283 C.3 1 ****1 -0.0304 26 N5 8.8453 -8.0344 2.5440 N.4 1 ****1 0.2332 27 C20 9.1130 -6.7066 1.9760 C.3 1 ****1 -0.0304 28 C21 9.0796 -6.6633 0.4470 C.3 1 ****1 0.0061 29 C22 9.9742 -8.9481 2.3789 C.3 1 ****1 -0.0431 30 H -3.6137 -0.3599 2.8041 H 1 ****1 0.0633 31 H -2.4312 -1.4625 4.6039 H 1 ****1 0.0639 32 H -0.2365 -0.7778 0.3512 H 1 ****1 0.0640 33 H 1.1552 -3.5989 6.3634 H 1 ****1 0.0308 34 H 2.7144 -3.0306 5.8168 H 1 ****1 0.0308 35 H 2.0907 -4.5582 5.2419 H 1 ****1 0.0308 36 H 1.7594 -1.1989 0.4163 H 1 ****1 0.1536 37 H 4.0881 -1.2608 -0.5101 H 1 ****1 0.0636 38 H 2.3123 -4.5413 1.4112 H 1 ****1 0.0636 39 H 4.1175 -5.9698 0.6730 H 1 ****1 0.0626 40 H 5.9098 -2.6847 -1.2456 H 1 ****1 0.0626 41 H 6.0565 -6.4887 0.8856 H 1 ****1 0.1493 42 H 7.8949 -7.3323 -1.1684 H 1 ****1 0.0502 43 H 8.1872 -9.3101 0.1076 H 1 ****1 0.0335 44 H 6.4792 -8.8741 0.2456 H 1 ****1 0.0335 45 H 7.5142 -9.6078 2.3743 H 1 ****1 0.0815 46 H 6.8055 -7.9702 2.3876 H 1 ****1 0.0815 47 H 8.7258 -7.9096 3.5493 H 1 ****1 0.2030 48 H 10.0830 -6.3918 2.3000 H 1 ****1 0.0815 49 H 8.3327 -6.0605 2.3202 H 1 ****1 0.0815 50 H 9.8968 -7.2398 0.0664 H 1 ****1 0.0335 51 H 9.1550 -5.6406 0.1417 H 1 ****1 0.0335 52 H 10.1469 -9.1169 1.3365 H 1 ****1 0.0777 53 H 9.7532 -9.8785 2.8590 H 1 ****1 0.0777 54 H 10.8488 -8.5179 2.8202 H 1 ****1 0.0777 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 19 20 2 24 19 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 26 29 1 31 27 28 1 32 28 23 1 33 2 30 1 34 3 31 1 35 6 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 22 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE DC-LH-0000458 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7038 -0.3121 0.3013 C.ar 1 ****1 0.0418 2 C2 -2.5892 1.0264 -0.0435 C.ar 1 ****1 -0.0413 3 C3 -1.3200 1.5982 -0.1638 C.ar 1 ****1 -0.0342 4 C4 -0.1614 0.8515 0.0189 C.ar 1 ****1 0.0764 5 C5 -0.2715 -0.5077 0.3206 C.ar 1 ****1 0.0418 6 C6 -1.5595 -1.0748 0.5039 C.ar 1 ****1 -0.0309 7 N1 1.0136 1.4760 -0.1085 N.ar 1 ****1 -0.2322 8 C7 2.1238 0.7460 0.0735 C.ar 1 ****1 0.1287 9 N2 2.1429 -0.5728 0.3211 N.ar 1 ****1 -0.2169 10 C8 0.9516 -1.1968 0.4173 C.ar 1 ****1 0.1342 11 C9 3.4341 1.4613 -0.0398 C.3 1 ****1 -0.0045 12 N3 1.0218 -2.5932 0.6373 N.pl3 1 ****1 -0.2989 13 C10 0.3918 -3.5961 -0.1450 C.ar 1 ****1 0.0324 14 C11 0.1768 -4.8563 0.4268 C.ar 1 ****1 -0.0403 15 C12 0.0758 -3.4176 -1.4966 C.ar 1 ****1 -0.0403 16 C13 -0.5007 -4.4537 -2.2404 C.ar 1 ****1 -0.0571 17 C14 -0.7493 -5.6990 -1.6545 C.ar 1 ****1 -0.0503 18 C15 -0.3947 -5.8959 -0.3161 C.ar 1 ****1 -0.0571 19 C16 -1.3130 -6.8280 -2.4670 C.3 1 ****1 -0.0397 20 Cl1 -4.2563 -1.0306 0.4565 Cl 1 ****1 -0.0835 21 H -3.4341 1.5952 -0.2098 H 1 ****1 0.0633 22 H -1.2405 2.6010 -0.3942 H 1 ****1 0.0639 23 H -1.6473 -2.0624 0.7902 H 1 ****1 0.0640 24 H 3.2585 2.4982 -0.2370 H 1 ****1 0.0308 25 H 4.0038 1.0375 -0.8402 H 1 ****1 0.0308 26 H 3.9765 1.3594 0.8770 H 1 ****1 0.0308 27 H 1.5578 -2.8975 1.4050 H 1 ****1 0.1536 28 H 0.4437 -5.0208 1.4100 H 1 ****1 0.0636 29 H 0.2703 -2.5113 -1.9502 H 1 ****1 0.0636 30 H -0.7448 -4.2972 -3.2309 H 1 ****1 0.0621 31 H -0.5554 -6.8141 0.1269 H 1 ****1 0.0621 32 H -1.5207 -6.4845 -3.4589 H 1 ****1 0.0278 33 H -2.2172 -7.1769 -2.0137 H 1 ****1 0.0278 34 H -0.6029 -7.6273 -2.5078 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000459 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6843 -0.3265 0.3001 C.ar 1 ****1 0.0418 2 C2 -2.5672 1.0156 -0.0296 C.ar 1 ****1 -0.0413 3 C3 -1.2974 1.5791 -0.1689 C.ar 1 ****1 -0.0342 4 C4 -0.1374 0.8296 -0.0082 C.ar 1 ****1 0.0764 5 C5 -0.2507 -0.5348 0.2845 C.ar 1 ****1 0.0418 6 C6 -1.5412 -1.0995 0.4686 C.ar 1 ****1 -0.0309 7 N1 1.0379 1.4475 -0.1339 N.ar 1 ****1 -0.2322 8 C7 2.1479 0.7153 0.0446 C.ar 1 ****1 0.1287 9 N2 2.1645 -0.6048 0.2851 N.ar 1 ****1 -0.2169 10 C8 0.9724 -1.2228 0.3812 C.ar 1 ****1 0.1342 11 C9 3.4637 1.4221 -0.0558 C.3 1 ****1 -0.0045 12 N3 1.0464 -2.6147 0.6180 N.pl3 1 ****1 -0.2989 13 C10 0.3941 -3.6213 -0.1351 C.ar 1 ****1 0.0326 14 C11 0.0761 -4.8289 0.5034 C.ar 1 ****1 -0.0378 15 C12 0.1478 -3.4970 -1.5100 C.ar 1 ****1 -0.0378 16 C13 -0.4731 -4.5324 -2.2141 C.ar 1 ****1 -0.0247 17 C14 -0.8244 -5.7006 -1.5494 C.ar 1 ****1 0.1235 18 C15 -0.5496 -5.8617 -0.1977 C.ar 1 ****1 -0.0247 19 F1 -1.4281 -6.6885 -2.2227 F 1 ****1 -0.2055 20 Cl1 -4.2377 -1.0339 0.4971 Cl 1 ****1 -0.0835 21 H -3.4111 1.5926 -0.1706 H 1 ****1 0.0633 22 H -1.2175 2.5821 -0.3982 H 1 ****1 0.0639 23 H -1.6310 -2.0938 0.7301 H 1 ****1 0.0640 24 H 3.2965 2.4613 -0.2484 H 1 ****1 0.0308 25 H 4.0358 0.9988 -0.8548 H 1 ****1 0.0308 26 H 3.9991 1.3114 0.8639 H 1 ****1 0.0308 27 H 1.6017 -2.9111 1.3750 H 1 ****1 0.1536 28 H 0.3068 -4.9554 1.5013 H 1 ****1 0.0637 29 H 0.4267 -2.6356 -2.0050 H 1 ****1 0.0637 30 H -0.6694 -4.4297 -3.2221 H 1 ****1 0.0647 31 H -0.8056 -6.7374 0.2846 H 1 ****1 0.0647 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 19 1 22 18 14 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 18 31 1 @MOLECULE DC-LH-0000460 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6948 -0.2685 0.3112 C.ar 1 ****1 0.0418 2 C2 -2.5584 1.0656 -0.0372 C.ar 1 ****1 -0.0413 3 C3 -1.2795 1.6157 -0.1633 C.ar 1 ****1 -0.0342 4 C4 -0.1319 0.8529 0.0224 C.ar 1 ****1 0.0764 5 C5 -0.2635 -0.5006 0.3373 C.ar 1 ****1 0.0418 6 C6 -1.5625 -1.0483 0.5162 C.ar 1 ****1 -0.0309 7 N1 1.0527 1.4539 -0.1139 N.ar 1 ****1 -0.2322 8 C7 2.1522 0.7081 0.0728 C.ar 1 ****1 0.1287 9 N2 2.1524 -0.6099 0.3318 N.ar 1 ****1 -0.2169 10 C8 0.9498 -1.2087 0.4418 C.ar 1 ****1 0.1342 11 C9 3.4725 1.4057 -0.0439 C.3 1 ****1 -0.0045 12 N3 0.9843 -2.6098 0.6603 N.pl3 1 ****1 -0.2988 13 C10 0.3077 -3.5666 -0.1426 C.ar 1 ****1 0.0334 14 C11 0.0608 -3.3458 -1.5053 C.ar 1 ****1 -0.0404 15 C12 -0.0511 -4.7995 0.4165 C.ar 1 ****1 -0.0265 16 C13 -0.7018 -5.7588 -0.3635 C.ar 1 ****1 0.0196 17 C14 -0.9840 -5.5125 -1.7058 C.ar 1 ****1 -0.0476 18 C15 -0.5982 -4.3031 -2.2779 C.ar 1 ****1 -0.0590 19 Cl1 -4.2571 -0.9632 0.4746 Cl 1 ****1 -0.0835 20 Br1 -1.2112 -7.4111 0.4034 Br 1 ****1 -0.0502 21 H -3.3941 1.6483 -0.2022 H 1 ****1 0.0633 22 H -1.1844 2.6155 -0.4008 H 1 ****1 0.0639 23 H -1.6662 -2.0348 0.8010 H 1 ****1 0.0640 24 H 3.3107 2.4431 -0.2502 H 1 ****1 0.0308 25 H 4.0382 0.9678 -0.8396 H 1 ****1 0.0308 26 H 4.0117 1.3046 0.8748 H 1 ****1 0.0308 27 H 1.5138 -2.9421 1.4208 H 1 ****1 0.1536 28 H 0.3704 -2.4637 -1.9425 H 1 ****1 0.0636 29 H 0.1654 -4.9997 1.4055 H 1 ****1 0.0647 30 H -1.4755 -6.2217 -2.2720 H 1 ****1 0.0629 31 H -0.7994 -4.1148 -3.2724 H 1 ****1 0.0618 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 14 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000461 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1365 1.0476 0.3502 C.ar 1 ****1 0.0418 2 C2 -2.6471 2.2607 -0.1082 C.ar 1 ****1 -0.0413 3 C3 -1.2698 2.4235 -0.2862 C.ar 1 ****1 -0.0342 4 C4 -0.3676 1.4081 0.0096 C.ar 1 ****1 0.0764 5 C5 -0.8546 0.1958 0.5064 C.ar 1 ****1 0.0418 6 C6 -2.2562 0.0125 0.6438 C.ar 1 ****1 -0.0309 7 N1 0.9323 1.6374 -0.1936 N.ar 1 ****1 -0.2322 8 C7 1.7915 0.6510 0.0982 C.ar 1 ****1 0.1287 9 N2 1.4430 -0.5481 0.6001 N.ar 1 ****1 -0.2169 10 C8 0.1301 -0.7563 0.8273 C.ar 1 ****1 0.1342 11 C9 3.2383 0.8990 -0.1917 C.3 1 ****1 -0.0045 12 N3 -0.1928 -2.0072 1.4124 N.pl3 1 ****1 -0.2988 13 C10 -0.9036 -2.1825 2.6293 C.ar 1 ****1 0.0329 14 C11 -0.8896 -1.2256 3.6515 C.ar 1 ****1 -0.0405 15 C12 -1.5535 -3.4033 2.8614 C.ar 1 ****1 -0.0289 16 C13 -2.2341 -3.6485 4.0678 C.ar 1 ****1 0.0566 17 C14 -2.2512 -2.6492 5.0516 C.ar 1 ****1 -0.0500 18 C15 -1.5753 -1.4480 4.8471 C.ar 1 ****1 -0.0595 19 Cl1 -4.8255 0.8255 0.5692 Cl 1 ****1 -0.0835 20 C16 -2.9230 -4.9653 4.3282 C.3 1 ****1 0.4175 21 F1 -2.8158 -5.8531 3.3010 F 1 ****1 -0.1659 22 F2 -2.4202 -5.6026 5.4229 F 1 ****1 -0.1659 23 F3 -4.2572 -4.8230 4.5618 F 1 ****1 -0.1659 24 H -3.2940 3.0373 -0.3164 H 1 ****1 0.0633 25 H -0.9132 3.3222 -0.6470 H 1 ****1 0.0639 26 H -2.6243 -0.8968 0.9643 H 1 ****1 0.0640 27 H 3.3593 1.8875 -0.5829 H 1 ****1 0.0308 28 H 3.5854 0.1861 -0.9101 H 1 ****1 0.0308 29 H 3.8048 0.8008 0.7107 H 1 ****1 0.0308 30 H 0.0989 -2.8185 0.9371 H 1 ****1 0.1536 31 H -0.3664 -0.3459 3.5196 H 1 ****1 0.0636 32 H -1.5321 -4.1350 2.1340 H 1 ****1 0.0642 33 H -2.7672 -2.8043 5.9318 H 1 ****1 0.0623 34 H -1.5816 -0.7218 5.5803 H 1 ****1 0.0618 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 14 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 17 33 1 36 18 34 1 @MOLECULE DC-LH-0000462 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6875 -0.2368 0.3155 C.ar 1 ****1 0.0418 2 C2 -2.5394 1.0948 -0.0404 C.ar 1 ****1 -0.0413 3 C3 -1.2561 1.6326 -0.1634 C.ar 1 ****1 -0.0342 4 C4 -0.1173 0.8581 0.0155 C.ar 1 ****1 0.0764 5 C5 -0.2619 -0.4976 0.3306 C.ar 1 ****1 0.0418 6 C6 -1.5636 -1.0245 0.5304 C.ar 1 ****1 -0.0309 7 N1 1.0697 1.4465 -0.1245 N.ar 1 ****1 -0.2322 8 C7 2.1628 0.6900 0.0516 C.ar 1 ****1 0.1287 9 N2 2.1500 -0.6310 0.3034 N.ar 1 ****1 -0.2169 10 C8 0.9418 -1.2201 0.4193 C.ar 1 ****1 0.1342 11 C9 3.4854 1.3849 -0.0613 C.3 1 ****1 -0.0045 12 N3 0.9662 -2.6153 0.6642 N.pl3 1 ****1 -0.2988 13 C10 0.2472 -3.6136 -0.0440 C.ar 1 ****1 0.0335 14 C11 -0.0935 -3.4861 -1.3967 C.ar 1 ****1 -0.0404 15 C12 -0.0264 -4.8273 0.6011 C.ar 1 ****1 -0.0251 16 C13 -0.6517 -5.8788 -0.0792 C.ar 1 ****1 0.0264 17 C14 -1.0472 -5.7125 -1.4061 C.ar 1 ****1 -0.0462 18 C15 -0.7647 -4.5158 -2.0652 C.ar 1 ****1 -0.0589 19 Cl1 -4.2560 -0.9210 0.4651 Cl 1 ****1 -0.0835 20 C16 -0.7969 -7.1488 0.5697 C.1 1 ****1 -0.0696 21 C17 -0.8173 -8.2142 1.1145 C.1 1 ****1 -0.1139 22 H -3.3694 1.6833 -0.2130 H 1 ****1 0.0633 23 H -1.1513 2.6332 -0.3937 H 1 ****1 0.0639 24 H -1.6769 -2.0029 0.8385 H 1 ****1 0.0640 25 H 3.3266 2.4238 -0.2618 H 1 ****1 0.0308 26 H 4.0500 0.9498 -0.8594 H 1 ****1 0.0308 27 H 4.0244 1.2772 0.8568 H 1 ****1 0.0308 28 H 1.5409 -2.9243 1.4014 H 1 ****1 0.1536 29 H 0.1532 -2.6231 -1.9059 H 1 ****1 0.0636 30 H 0.2369 -4.9475 1.5917 H 1 ****1 0.0648 31 H -1.5460 -6.4704 -1.8978 H 1 ****1 0.0630 32 H -1.0516 -4.3897 -3.0484 H 1 ****1 0.0619 33 H -0.8343 -9.0991 1.5670 H 1 ****1 0.1232 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 14 ar 23 20 21 3 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 17 31 1 34 18 32 1 35 21 33 1 @MOLECULE DC-LH-0000463 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6894 -0.2891 0.3032 C.ar 1 ****1 0.0418 2 C2 -2.5590 1.0484 -0.0400 C.ar 1 ****1 -0.0413 3 C3 -1.2840 1.6039 -0.1648 C.ar 1 ****1 -0.0342 4 C4 -0.1338 0.8421 0.0130 C.ar 1 ****1 0.0764 5 C5 -0.2577 -0.5166 0.3128 C.ar 1 ****1 0.0418 6 C6 -1.5523 -1.0663 0.5001 C.ar 1 ****1 -0.0309 7 N1 1.0475 1.4538 -0.1142 N.ar 1 ****1 -0.2322 8 C7 2.1507 0.7137 0.0656 C.ar 1 ****1 0.1287 9 N2 2.1567 -0.6057 0.3106 N.ar 1 ****1 -0.2169 10 C8 0.9590 -1.2180 0.4075 C.ar 1 ****1 0.1342 11 C9 3.4679 1.4154 -0.0444 C.3 1 ****1 -0.0045 12 N3 1.0239 -2.6137 0.6272 N.pl3 1 ****1 -0.2988 13 C10 0.3759 -3.6196 -0.1317 C.ar 1 ****1 0.0339 14 C11 0.1680 -4.8734 0.4651 C.ar 1 ****1 -0.0377 15 C12 0.0088 -3.4435 -1.4737 C.ar 1 ****1 -0.0194 16 C13 -0.6274 -4.4736 -2.1727 C.ar 1 ****1 0.0778 17 C14 -0.8602 -5.6977 -1.5515 C.ar 1 ****1 0.1417 18 C15 -0.4563 -5.9071 -0.2381 C.ar 1 ****1 -0.0232 19 Cl1 -4.2485 -0.9892 0.4671 Cl 1 ****1 -0.0835 20 Cl2 -1.1265 -4.2087 -3.7996 Cl 1 ****1 -0.0805 21 F1 -1.4710 -6.6964 -2.2058 F 1 ****1 -0.2040 22 H -3.3973 1.6282 -0.2018 H 1 ****1 0.0633 23 H -1.1927 2.6058 -0.3948 H 1 ****1 0.0639 24 H -1.6516 -2.0531 0.7854 H 1 ****1 0.0640 25 H 3.3033 2.4544 -0.2398 H 1 ****1 0.0308 26 H 4.0343 0.9873 -0.8450 H 1 ****1 0.0308 27 H 4.0080 1.3061 0.8728 H 1 ****1 0.0308 28 H 1.5753 -2.9171 1.3843 H 1 ****1 0.1536 29 H 0.4802 -5.0336 1.4356 H 1 ****1 0.0637 30 H 0.2093 -2.5490 -1.9477 H 1 ****1 0.0652 31 H -0.6164 -6.8204 0.2149 H 1 ****1 0.0647 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 17 21 1 23 18 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 18 31 1 @MOLECULE DC-LH-0000464 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.4221 1.2694 1.7860 C.ar 1 ****1 0.0418 2 C2 3.6485 2.3627 2.1450 C.ar 1 ****1 -0.0413 3 C3 2.2964 2.3931 1.7906 C.ar 1 ****1 -0.0342 4 C4 1.6938 1.3519 1.0928 C.ar 1 ****1 0.0764 5 C5 2.4641 0.2337 0.7548 C.ar 1 ****1 0.0418 6 C6 3.8440 0.2125 1.0928 C.ar 1 ****1 -0.0309 7 N1 0.4033 1.4670 0.7682 N.ar 1 ****1 -0.2322 8 C7 -0.1533 0.4649 0.0700 C.ar 1 ****1 0.1287 9 N2 0.4749 -0.6657 -0.2826 N.ar 1 ****1 -0.2169 10 C8 1.7660 -0.7823 0.0780 C.ar 1 ****1 0.1342 11 C9 -1.5945 0.6037 -0.3113 C.3 1 ****1 -0.0045 12 N3 2.3771 -2.0009 -0.2971 N.pl3 1 ****1 -0.2988 13 C10 3.0370 -2.8840 0.5947 C.ar 1 ****1 0.0329 14 C11 4.0693 -3.6866 0.0960 C.ar 1 ****1 -0.0376 15 C12 2.6283 -3.0533 1.9238 C.ar 1 ****1 -0.0376 16 C13 3.2909 -3.9520 2.7697 C.ar 1 ****1 -0.0484 17 C14 4.3533 -4.7115 2.2632 C.ar 1 ****1 -0.0558 18 C15 4.7528 -4.5822 0.9282 C.ar 1 ****1 -0.0484 19 Cl1 6.0902 1.2223 2.1953 Cl 1 ****1 -0.0835 20 C16 2.8616 -4.1246 4.1969 C.3 1 ****1 -0.0396 21 C17 5.8856 -5.3972 0.3789 C.3 1 ****1 -0.0396 22 H 4.0671 3.1470 2.6691 H 1 ****1 0.0633 23 H 1.7282 3.2131 2.0550 H 1 ****1 0.0639 24 H 4.4236 -0.5969 0.8206 H 1 ****1 0.0640 25 H -1.9647 1.5474 0.0310 H 1 ****1 0.0308 26 H -2.1600 -0.1856 0.1383 H 1 ****1 0.0308 27 H -1.6888 0.5484 -1.3757 H 1 ****1 0.0308 28 H 2.3419 -2.2550 -1.2476 H 1 ****1 0.1536 29 H 4.3310 -3.6174 -0.8999 H 1 ****1 0.0639 30 H 1.8290 -2.5090 2.2843 H 1 ****1 0.0639 31 H 4.8470 -5.3740 2.8815 H 1 ****1 0.0623 32 H 2.0429 -3.4678 4.4049 H 1 ****1 0.0278 33 H 3.6796 -3.8917 4.8461 H 1 ****1 0.0278 34 H 2.5560 -5.1374 4.3574 H 1 ****1 0.0278 35 H 6.2847 -6.0200 1.1522 H 1 ****1 0.0278 36 H 6.6516 -4.7442 0.0160 H 1 ****1 0.0278 37 H 5.5288 -6.0090 -0.4232 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 14 ar 23 18 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 17 31 1 34 20 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE DC-LH-0000465 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7830 0.0502 0.2420 C.ar 1 ****1 0.0418 2 C2 -2.5568 1.3761 -0.0910 C.ar 1 ****1 -0.0413 3 C3 -1.2435 1.8389 -0.2138 C.ar 1 ****1 -0.0342 4 C4 -0.1501 1.0006 -0.0249 C.ar 1 ****1 0.0764 5 C5 -0.3720 -0.3446 0.2806 C.ar 1 ****1 0.0418 6 C6 -1.7066 -0.8095 0.4376 C.ar 1 ****1 -0.0309 7 N1 1.0713 1.5312 -0.1364 N.ar 1 ****1 -0.2322 8 C7 2.1182 0.7208 0.0774 C.ar 1 ****1 0.1287 9 N2 2.0306 -0.5872 0.3518 N.ar 1 ****1 -0.2169 10 C8 0.7946 -1.1173 0.4278 C.ar 1 ****1 0.1342 11 C9 3.4872 1.3172 -0.0305 C.3 1 ****1 -0.0045 12 N3 0.7768 -2.4934 0.7238 N.pl3 1 ****1 -0.2988 13 C10 0.0902 -3.5200 0.0327 C.ar 1 ****1 0.0359 14 C11 -0.1497 -4.7150 0.7218 C.ar 1 ****1 -0.0403 15 C12 -0.2758 -3.4371 -1.3184 C.ar 1 ****1 0.0012 16 C13 -0.9336 -4.5027 -1.9486 C.ar 1 ****1 0.1219 17 C14 -1.2033 -5.6659 -1.2259 C.ar 1 ****1 -0.0198 18 C15 -0.8030 -5.7768 0.1025 C.ar 1 ****1 -0.0566 19 Cl1 -4.3914 -0.5311 0.4130 Cl 1 ****1 -0.0835 20 O1 -1.2580 -4.3076 -3.2663 O.3 1 ****1 -0.4951 21 C16 -1.9596 -5.3757 -3.8986 C.3 1 ****1 0.0788 22 H -3.3511 2.0164 -0.2469 H 1 ****1 0.0633 23 H -1.0809 2.8299 -0.4512 H 1 ****1 0.0639 24 H -1.8783 -1.7930 0.6989 H 1 ****1 0.0640 25 H 3.4052 2.3610 -0.2514 H 1 ****1 0.0308 26 H 4.0286 0.8284 -0.8134 H 1 ****1 0.0308 27 H 4.0064 1.1886 0.8963 H 1 ****1 0.0308 28 H 1.3053 -2.7755 1.5050 H 1 ****1 0.1536 29 H 0.1617 -4.8099 1.7011 H 1 ****1 0.0636 30 H -0.0586 -2.5825 -1.8546 H 1 ****1 0.0673 31 H -1.7019 -6.4477 -1.6788 H 1 ****1 0.0654 32 H -0.9903 -6.6452 0.6277 H 1 ****1 0.0619 33 H -2.1598 -5.1172 -4.9174 H 1 ****1 0.0660 34 H -2.8830 -5.5485 -3.3863 H 1 ****1 0.0660 35 H -1.3625 -6.2630 -3.8665 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 14 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 17 31 1 34 18 32 1 35 21 33 1 36 21 34 1 37 21 35 1 @MOLECULE DC-LH-0000466 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9242 -1.5551 -4.2730 C.ar 1 ****1 0.0418 2 C2 2.9226 -0.2350 -4.7038 C.ar 1 ****1 -0.0413 3 C3 2.5055 0.7643 -3.8284 C.ar 1 ****1 -0.0342 4 C4 2.1344 0.4913 -2.5200 C.ar 1 ****1 0.0764 5 C5 2.1697 -0.8403 -2.0590 C.ar 1 ****1 0.0418 6 C6 2.5181 -1.8598 -2.9775 C.ar 1 ****1 -0.0309 7 N1 1.7641 1.5124 -1.7589 N.ar 1 ****1 -0.2322 8 C7 1.4032 1.2540 -0.4965 C.ar 1 ****1 0.1287 9 N2 1.4288 0.0341 0.0674 N.ar 1 ****1 -0.2169 10 C8 1.8418 -1.0008 -0.6987 C.ar 1 ****1 0.1342 11 C9 0.9889 2.4229 0.3372 C.3 1 ****1 -0.0045 12 N3 1.8879 -2.2497 -0.0254 N.pl3 1 ****1 -0.2988 13 C10 2.9676 -3.1636 0.1056 C.ar 1 ****1 0.0361 14 C11 2.7862 -4.3287 0.8640 C.ar 1 ****1 -0.0368 15 C12 4.2160 -2.9805 -0.4968 C.ar 1 ****1 0.0049 16 C13 5.2613 -3.9079 -0.3557 C.ar 1 ****1 0.1632 17 C14 5.0876 -5.0274 0.4667 C.ar 1 ****1 0.1616 18 C15 3.8412 -5.2323 1.0688 C.ar 1 ****1 -0.0146 19 Cl1 3.4632 -2.8014 -5.3251 Cl 1 ****1 -0.0835 20 O1 6.3984 -3.5470 -1.0349 O.3 1 ****1 -0.4914 21 C16 7.2307 -4.6018 -1.5035 C.3 1 ****1 0.0790 22 O2 6.1756 -5.8104 0.7381 O.3 1 ****1 -0.4915 23 C17 5.9249 -7.1788 1.0263 C.3 1 ****1 0.0790 24 H 3.2269 0.0026 -5.6609 H 1 ****1 0.0633 25 H 2.4712 1.7397 -4.1638 H 1 ****1 0.0639 26 H 2.4700 -2.8470 -2.6807 H 1 ****1 0.0640 27 H 1.0216 3.3131 -0.2555 H 1 ****1 0.0308 28 H 1.6559 2.5227 1.1679 H 1 ****1 0.0308 29 H -0.0074 2.2697 0.6961 H 1 ****1 0.0308 30 H 1.0502 -2.5220 0.4145 H 1 ****1 0.1536 31 H 1.8619 -4.5255 1.2787 H 1 ****1 0.0637 32 H 4.3750 -2.1340 -1.0653 H 1 ****1 0.0674 33 H 3.6955 -6.0578 1.6707 H 1 ****1 0.0656 34 H 8.0769 -4.1893 -2.0121 H 1 ****1 0.0660 35 H 6.6764 -5.2210 -2.1774 H 1 ****1 0.0660 36 H 7.5647 -5.1882 -0.6731 H 1 ****1 0.0660 37 H 6.8513 -7.6782 1.2195 H 1 ****1 0.0660 38 H 5.4408 -7.6367 0.1891 H 1 ****1 0.0660 39 H 5.2939 -7.2522 1.8872 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 17 22 1 23 18 14 ar 24 20 21 1 25 22 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 18 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 23 37 1 40 23 38 1 41 23 39 1 @MOLECULE DC-LH-0000467 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7344 -0.2354 0.3062 C.ar 1 ****1 0.0418 2 C2 -2.5924 1.0973 -0.0471 C.ar 1 ****1 -0.0413 3 C3 -1.3120 1.6419 -0.1710 C.ar 1 ****1 -0.0342 4 C4 -0.1688 0.8727 0.0203 C.ar 1 ****1 0.0764 5 C5 -0.3037 -0.4807 0.3357 C.ar 1 ****1 0.0418 6 C6 -1.6049 -1.0208 0.5171 C.ar 1 ****1 -0.0309 7 N1 1.0166 1.4745 -0.1112 N.ar 1 ****1 -0.2322 8 C7 2.1138 0.7283 0.0825 C.ar 1 ****1 0.1287 9 N2 2.1108 -0.5874 0.3461 N.ar 1 ****1 -0.2169 10 C8 0.9087 -1.1897 0.4472 C.ar 1 ****1 0.1342 11 C9 3.4370 1.4181 -0.0365 C.3 1 ****1 -0.0045 12 N3 0.9622 -2.5827 0.6833 N.pl3 1 ****1 -0.2988 13 C10 0.3150 -3.5881 -0.0781 C.ar 1 ****1 0.0328 14 C11 0.0929 -4.8391 0.5148 C.ar 1 ****1 -0.0378 15 C12 -0.0502 -3.4036 -1.4207 C.ar 1 ****1 -0.0349 16 C13 -0.7171 -4.4113 -2.1329 C.ar 1 ****1 -0.0135 17 C14 -0.9425 -5.6382 -1.5076 C.ar 1 ****1 0.1264 18 C15 -0.5358 -5.8625 -0.1975 C.ar 1 ****1 -0.0244 19 Cl1 -4.3011 -0.9218 0.4646 Cl 1 ****1 -0.0835 20 F1 -1.5683 -6.6211 -2.1708 F 1 ****1 -0.2052 21 C16 -1.2247 -4.1701 -3.5215 C.3 1 ****1 -0.0369 22 H -3.4254 1.6822 -0.2173 H 1 ****1 0.0633 23 H -1.2115 2.6407 -0.4105 H 1 ****1 0.0639 24 H -1.7138 -2.0050 0.8079 H 1 ****1 0.0640 25 H 3.2808 2.4555 -0.2467 H 1 ****1 0.0308 26 H 4.0004 0.9742 -0.8305 H 1 ****1 0.0308 27 H 3.9756 1.3175 0.8825 H 1 ****1 0.0308 28 H 1.5008 -2.8833 1.4505 H 1 ****1 0.1536 29 H 0.3969 -5.0051 1.4869 H 1 ****1 0.0637 30 H 0.1755 -2.5131 -1.8910 H 1 ****1 0.0640 31 H -0.6975 -6.7801 0.2462 H 1 ****1 0.0647 32 H -0.9586 -3.1813 -3.8318 H 1 ****1 0.0278 33 H -2.2896 -4.2737 -3.5350 H 1 ****1 0.0278 34 H -0.7886 -4.8831 -4.1896 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 16 21 1 21 17 18 ar 22 17 20 1 23 18 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 14 29 1 32 15 30 1 33 18 31 1 34 21 32 1 35 21 33 1 36 21 34 1 @MOLECULE DC-LH-0000468 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6732 -0.4029 0.3248 C.ar 1 ****1 0.0418 2 C2 -2.6084 0.9348 -0.0312 C.ar 1 ****1 -0.0413 3 C3 -1.3584 1.5400 -0.1904 C.ar 1 ****1 -0.0342 4 C4 -0.1708 0.8320 -0.0338 C.ar 1 ****1 0.0764 5 C5 -0.2353 -0.5315 0.2754 C.ar 1 ****1 0.0418 6 C6 -1.5050 -1.1308 0.4971 C.ar 1 ****1 -0.0309 7 N1 0.9797 1.4898 -0.1727 N.ar 1 ****1 -0.2322 8 C7 2.1137 0.7989 0.0123 C.ar 1 ****1 0.1287 9 N2 2.1762 -0.5188 0.2601 N.ar 1 ****1 -0.2169 10 C8 1.0062 -1.1824 0.3591 C.ar 1 ****1 0.1342 11 C9 3.4035 1.5584 -0.0714 C.3 1 ****1 -0.0045 12 N3 1.1417 -2.5634 0.6068 N.pl3 1 ****1 -0.2989 13 C10 0.5066 -3.6644 -0.0137 C.ar 1 ****1 0.0324 14 C11 -0.2096 -3.5791 -1.2133 C.ar 1 ****1 -0.0400 15 C12 0.6037 -4.9162 0.6093 C.ar 1 ****1 -0.0400 16 C13 -0.0033 -6.0503 0.0581 C.ar 1 ****1 -0.0484 17 C14 -0.7216 -5.9603 -1.1406 C.ar 1 ****1 0.0549 18 C15 -0.8285 -4.7090 -1.7640 C.ar 1 ****1 -0.0484 19 Cl1 -4.1988 -1.1668 0.5398 Cl 1 ****1 -0.0835 20 C16 -1.3517 -7.1789 -1.7712 C.3 1 ****1 0.4174 21 F1 -1.1315 -8.3292 -1.0748 F 1 ****1 -0.1659 22 F2 -2.7033 -7.0693 -1.8928 F 1 ****1 -0.1659 23 F3 -0.8813 -7.4118 -3.0286 F 1 ****1 -0.1659 24 H -3.4735 1.4783 -0.1771 H 1 ****1 0.0633 25 H -1.3151 2.5425 -0.4315 H 1 ****1 0.0639 26 H -1.5583 -2.1190 0.7897 H 1 ****1 0.0640 27 H 3.1981 2.5891 -0.2723 H 1 ****1 0.0308 28 H 4.0048 1.1545 -0.8589 H 1 ****1 0.0308 29 H 3.9282 1.4736 0.8572 H 1 ****1 0.0308 30 H 1.7762 -2.7978 1.3220 H 1 ****1 0.1536 31 H -0.2827 -2.6714 -1.6988 H 1 ****1 0.0636 32 H 1.1328 -5.0032 1.4910 H 1 ****1 0.0636 33 H 0.0791 -6.9598 0.5386 H 1 ****1 0.0624 34 H -1.3691 -4.6192 -2.6384 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 14 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 18 34 1 @MOLECULE DC-LH-0000469 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7991 0.0337 0.6720 C.ar 1 ****1 0.0418 2 C2 -2.6536 1.2685 0.0416 C.ar 1 ****1 -0.0413 3 C3 -1.3701 1.7665 -0.1984 C.ar 1 ****1 -0.0342 4 C4 -0.2273 1.0433 0.1065 C.ar 1 ****1 0.0764 5 C5 -0.3862 -0.2351 0.6560 C.ar 1 ****1 0.0418 6 C6 -1.6731 -0.6848 1.0182 C.ar 1 ****1 -0.0309 7 N1 0.9756 1.5778 -0.1547 N.ar 1 ****1 -0.2322 8 C7 2.0541 0.8325 0.1122 C.ar 1 ****1 0.1287 9 N2 2.0038 -0.4408 0.5398 N.ar 1 ****1 -0.2169 10 C8 0.7944 -0.9913 0.7513 C.ar 1 ****1 0.1342 11 C9 3.3823 1.4675 -0.0893 C.3 1 ****1 -0.0045 12 N3 0.7859 -2.3921 1.0372 N.pl3 1 ****1 -0.2988 13 C10 0.0823 -3.4156 0.3446 C.ar 1 ****1 0.0326 14 C11 0.2852 -4.7542 0.7178 C.ar 1 ****1 -0.0371 15 C12 -0.8295 -3.1732 -0.6893 C.ar 1 ****1 -0.0371 16 C13 -1.4835 -4.2155 -1.3482 C.ar 1 ****1 -0.0179 17 C14 -1.2163 -5.5404 -1.0208 C.ar 1 ****1 0.1301 18 C15 -0.3167 -5.8098 0.0081 C.ar 1 ****1 -0.0179 19 Cl1 -4.3605 -0.6169 0.9442 Cl 1 ****1 -0.0835 20 O1 -1.8783 -6.4489 -1.7896 O.3 1 ****1 -0.4057 21 C16 -2.0254 -7.7629 -1.2838 C.3 1 ****1 0.5752 22 F1 -2.2502 -7.7764 0.0472 F 1 ****1 -0.1328 23 F2 -3.0897 -8.3356 -1.8896 F 1 ****1 -0.1328 24 F3 -0.9305 -8.5013 -1.5623 F 1 ****1 -0.1328 25 H -3.4848 1.8090 -0.2447 H 1 ****1 0.0633 26 H -1.2696 2.7045 -0.6168 H 1 ****1 0.0639 27 H -1.7739 -1.5637 1.5497 H 1 ****1 0.0640 28 H 3.2489 2.4734 -0.4287 H 1 ****1 0.0308 29 H 3.9346 0.9147 -0.8203 H 1 ****1 0.0308 30 H 3.9197 1.4715 0.8359 H 1 ****1 0.0308 31 H 1.3315 -2.6822 1.8036 H 1 ****1 0.1536 32 H 0.8873 -4.9678 1.5282 H 1 ****1 0.0637 33 H -1.0230 -2.1996 -0.9715 H 1 ****1 0.0637 34 H -2.1725 -4.0006 -2.0859 H 1 ****1 0.0655 35 H -0.0907 -6.7871 0.2508 H 1 ****1 0.0655 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 13 1 16 13 14 ar 17 13 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 14 ar 23 20 21 1 24 21 22 1 25 21 23 1 26 21 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 18 35 1 @MOLECULE DC-LH-0000470 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.8790 2.4609 5.7019 C.ar 1 ****1 0.0418 2 C2 6.9357 2.2341 6.7036 C.ar 1 ****1 -0.0413 3 C3 5.6886 1.6978 6.3736 C.ar 1 ****1 -0.0341 4 C4 5.3800 1.3872 5.0480 C.ar 1 ****1 0.0782 5 C5 6.3213 1.6507 4.0585 C.ar 1 ****1 0.0663 6 C6 7.5779 2.1799 4.3727 C.ar 1 ****1 -0.0290 7 N1 4.1571 0.7777 4.7688 N.ar 1 ****1 -0.2338 8 C7 3.8845 0.4474 3.5465 C.ar 1 ****1 0.1101 9 N2 4.7129 0.7241 2.4765 N.ar 1 ****1 -0.2920 10 C8 5.9496 1.3396 2.6707 C.ar 1 ****1 0.2621 11 C9 2.5744 -0.2699 3.3169 C.3 1 ****1 -0.0062 12 O1 6.7362 1.6148 1.7676 O.2 1 ****1 -0.2669 13 Cl1 9.4284 3.0811 6.1159 Cl 1 ****1 -0.0835 14 C10 4.3390 0.4445 1.0891 C.3 1 ****1 0.0528 15 C11 4.7726 -0.9168 0.5750 C.ar 1 ****1 -0.0276 16 C12 5.9702 -1.5359 0.9661 C.ar 1 ****1 -0.0561 17 C13 6.3322 -2.7873 0.4556 C.ar 1 ****1 -0.0475 18 C14 5.5088 -3.4331 -0.4681 C.ar 1 ****1 0.0590 19 C15 4.3336 -2.8076 -0.8962 C.ar 1 ****1 -0.0475 20 C16 3.9773 -1.5553 -0.3888 C.ar 1 ****1 -0.0561 21 C17 5.8362 -4.7665 -1.0479 C.2 1 ****1 0.3389 22 O2 5.1127 -5.3558 -1.8246 O.2 1 ****1 -0.2450 23 O3 7.0448 -5.1963 -0.6010 O.3 1 ****1 -0.4645 24 C18 7.4691 -6.4180 -1.2012 C.3 1 ****1 0.0820 25 H 7.1581 2.4617 7.6853 H 1 ****1 0.0633 26 H 4.9906 1.5300 7.1149 H 1 ****1 0.0639 27 H 8.2712 2.3592 3.6296 H 1 ****1 0.0640 28 H 2.0691 -0.3976 4.2514 H 1 ****1 0.0307 29 H 2.7641 -1.2280 2.8801 H 1 ****1 0.0307 30 H 1.9623 0.3082 2.6565 H 1 ****1 0.0307 31 H 4.7843 1.1926 0.4671 H 1 ****1 0.0543 32 H 3.2694 0.4516 1.0581 H 1 ****1 0.0543 33 H 6.5922 -1.0616 1.6393 H 1 ****1 0.0621 34 H 7.2103 -3.2340 0.7628 H 1 ****1 0.0626 35 H 3.7271 -3.2726 -1.5897 H 1 ****1 0.0626 36 H 3.1183 -1.0942 -0.7272 H 1 ****1 0.0621 37 H 8.4233 -6.6971 -0.8056 H 1 ****1 0.0661 38 H 7.5465 -6.2870 -2.2603 H 1 ****1 0.0661 39 H 6.7560 -7.1867 -0.9880 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 1 26 23 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 24 37 1 40 24 38 1 41 24 39 1 @MOLECULE DC-LH-0000471 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6159 -0.9820 0.1930 C.ar 1 ****1 0.0418 2 C2 -2.8117 0.3899 0.0401 C.ar 1 ****1 -0.0413 3 C3 -1.7145 1.2271 -0.1800 C.ar 1 ****1 -0.0341 4 C4 -0.4229 0.7005 -0.2466 C.ar 1 ****1 0.0782 5 C5 -0.2452 -0.6680 -0.0750 C.ar 1 ****1 0.0663 6 C6 -1.3337 -1.5210 0.1423 C.ar 1 ****1 -0.0290 7 N1 0.6433 1.5606 -0.5095 N.ar 1 ****1 -0.2338 8 C7 1.8471 1.0830 -0.5256 C.ar 1 ****1 0.1101 9 N2 2.1506 -0.2422 -0.2811 N.ar 1 ****1 -0.2920 10 C8 1.1326 -1.1815 -0.1110 C.ar 1 ****1 0.2621 11 C9 2.9577 2.0491 -0.8623 C.3 1 ****1 -0.0062 12 O1 1.3171 -2.3892 0.0239 O.2 1 ****1 -0.2669 13 Cl1 -3.9688 -2.0134 0.4438 Cl 1 ****1 -0.0835 14 C10 3.5282 -0.7378 -0.1716 C.3 1 ****1 0.0528 15 C11 4.0699 -0.6499 1.2465 C.ar 1 ****1 -0.0276 16 C12 3.4559 -1.3620 2.2888 C.ar 1 ****1 -0.0563 17 C13 3.9483 -1.3066 3.5947 C.ar 1 ****1 -0.0526 18 C14 5.0692 -0.5264 3.8870 C.ar 1 ****1 -0.0027 19 C15 5.7131 0.1612 2.8493 C.ar 1 ****1 -0.0526 20 C16 5.2188 0.0987 1.5396 C.ar 1 ****1 -0.0563 21 C17 5.6427 -0.4409 5.2579 C.2 1 ****1 0.0717 22 O2 6.8108 -0.1757 5.4657 O.co2 1 ****1 -0.5446 23 O3 4.7510 -0.6434 6.2532 O.co2 1 ****1 -0.5446 24 H -3.7635 0.7858 0.0893 H 1 ****1 0.0633 25 H -1.8600 2.2424 -0.2942 H 1 ****1 0.0639 26 H -1.1875 -2.5354 0.2633 H 1 ****1 0.0640 27 H 2.5466 3.0243 -1.0199 H 1 ****1 0.0307 28 H 3.4557 1.7240 -1.7518 H 1 ****1 0.0307 29 H 3.6578 2.0835 -0.0539 H 1 ****1 0.0307 30 H 4.1543 -0.1550 -0.8145 H 1 ****1 0.0543 31 H 3.5248 -1.7699 -0.4540 H 1 ****1 0.0543 32 H 2.6240 -1.9381 2.0861 H 1 ****1 0.0621 33 H 3.4835 -1.8426 4.3442 H 1 ****1 0.0624 34 H 6.5581 0.7180 3.0515 H 1 ****1 0.0624 35 H 5.7043 0.6078 0.7846 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 ar 25 21 23 ar 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 14 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 19 34 1 37 20 35 1 @MOLECULE DC-LH-0000472 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.4472 -0.6783 0.6302 C.ar 1 ****1 0.0418 2 C2 -3.9147 0.4568 -0.0308 C.ar 1 ****1 -0.0413 3 C3 -3.0044 1.3584 -0.5892 C.ar 1 ****1 -0.0341 4 C4 -1.6299 1.1254 -0.5007 C.ar 1 ****1 0.0782 5 C5 -1.1826 -0.0217 0.1465 C.ar 1 ****1 0.0663 6 C6 -2.0808 -0.9257 0.7262 C.ar 1 ****1 -0.0290 7 N1 -0.7520 2.0496 -1.0680 N.ar 1 ****1 -0.2338 8 C7 0.5204 1.8082 -1.0400 C.ar 1 ****1 0.1101 9 N2 1.0743 0.6786 -0.4678 N.ar 1 ****1 -0.2920 10 C8 0.2687 -0.2645 0.1714 C.ar 1 ****1 0.2621 11 C9 1.4246 2.8435 -1.6674 C.3 1 ****1 -0.0062 12 O1 0.6937 -1.2652 0.7435 O.2 1 ****1 -0.2669 13 Cl1 -4.5685 -1.7846 1.3202 Cl 1 ****1 -0.0835 14 C10 2.5114 0.3851 -0.5171 C.3 1 ****1 0.0528 15 C11 3.3393 1.0998 0.5340 C.ar 1 ****1 -0.0276 16 C12 2.8555 1.3188 1.8317 C.ar 1 ****1 -0.0562 17 C13 3.6397 1.9692 2.7870 C.ar 1 ****1 -0.0493 18 C14 4.9296 2.3982 2.4636 C.ar 1 ****1 0.0365 19 C15 5.4480 2.1329 1.1926 C.ar 1 ****1 -0.0493 20 C16 4.6574 1.4870 0.2356 C.ar 1 ****1 -0.0562 21 C17 5.7729 3.1133 3.4556 C.2 1 ****1 0.2415 22 O2 6.9920 3.0524 3.4331 O.2 1 ****1 -0.2704 23 N3 5.1121 3.8846 4.3741 N.am 1 ****1 -0.3253 24 H -4.9291 0.6305 -0.1076 H 1 ****1 0.0633 25 H -3.3505 2.2031 -1.0706 H 1 ****1 0.0639 26 H -1.7345 -1.7642 1.2181 H 1 ****1 0.0640 27 H 0.8323 3.6443 -2.0584 H 1 ****1 0.0307 28 H 1.9849 2.3941 -2.4604 H 1 ****1 0.0307 29 H 2.0967 3.2254 -0.9276 H 1 ****1 0.0307 30 H 2.8773 0.6710 -1.4810 H 1 ****1 0.0543 31 H 2.6134 -0.6620 -0.3224 H 1 ****1 0.0543 32 H 1.9084 0.9955 2.0841 H 1 ****1 0.0621 33 H 3.2653 2.1335 3.7345 H 1 ****1 0.0625 34 H 6.4136 2.4133 0.9602 H 1 ****1 0.0625 35 H 5.0466 1.2926 -0.7002 H 1 ****1 0.0621 36 H 4.1282 3.9175 4.3725 H 1 ****1 0.1453 37 H 5.6210 4.4062 5.0361 H 1 ****1 0.1453 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 14 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 19 34 1 37 20 35 1 38 23 36 1 39 23 37 1 @MOLECULE DC-LH-0000473 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1042 2.4545 2.7258 C.ar 1 ****1 0.0418 2 C2 -1.3546 3.3593 1.6948 C.ar 1 ****1 -0.0413 3 C3 -0.6322 3.2703 0.5007 C.ar 1 ****1 -0.0341 4 C4 0.3439 2.2853 0.3342 C.ar 1 ****1 0.0782 5 C5 0.5777 1.3925 1.3745 C.ar 1 ****1 0.0663 6 C6 -0.1407 1.4634 2.5733 C.ar 1 ****1 -0.0290 7 N1 1.0572 2.2321 -0.8647 N.ar 1 ****1 -0.2338 8 C7 2.0111 1.3638 -0.9896 C.ar 1 ****1 0.1101 9 N2 2.3608 0.4605 -0.0039 N.ar 1 ****1 -0.2920 10 C8 1.6253 0.3815 1.1782 C.ar 1 ****1 0.2621 11 C9 2.7610 1.3622 -2.3018 C.3 1 ****1 -0.0062 12 O1 1.7974 -0.4695 2.0480 O.2 1 ****1 -0.2669 13 Cl1 -1.9858 2.5701 4.1976 Cl 1 ****1 -0.0835 14 C10 3.4635 -0.4927 -0.1413 C.3 1 ****1 0.0528 15 C11 4.7971 0.0411 0.3493 C.ar 1 ****1 -0.0276 16 C12 5.8743 0.1720 -0.5389 C.ar 1 ****1 -0.0562 17 C13 7.1299 0.5894 -0.0856 C.ar 1 ****1 -0.0493 18 C14 7.3308 0.8837 1.2677 C.ar 1 ****1 0.0367 19 C15 6.2585 0.7743 2.1583 C.ar 1 ****1 -0.0493 20 C16 5.0055 0.3483 1.7036 C.ar 1 ****1 -0.0562 21 C17 8.6567 1.3235 1.7921 C.2 1 ****1 0.2438 22 O2 8.7212 2.0223 2.7931 O.2 1 ****1 -0.2702 23 N3 9.7620 0.8715 1.0979 N.am 1 ****1 -0.3144 24 C18 11.1068 1.1687 1.5244 C.3 1 ****1 0.0004 25 H -2.0711 4.0927 1.8127 H 1 ****1 0.0633 26 H -0.8219 3.9375 -0.2634 H 1 ****1 0.0639 27 H 0.0419 0.7898 3.3334 H 1 ****1 0.0640 28 H 2.3610 2.1203 -2.9422 H 1 ****1 0.0307 29 H 2.6560 0.4065 -2.7715 H 1 ****1 0.0307 30 H 3.7971 1.5586 -2.1206 H 1 ****1 0.0307 31 H 3.5619 -0.7484 -1.1756 H 1 ****1 0.0543 32 H 3.2226 -1.3389 0.4677 H 1 ****1 0.0543 33 H 5.7389 -0.0422 -1.5393 H 1 ****1 0.0621 34 H 7.9122 0.6807 -0.7525 H 1 ****1 0.0625 35 H 6.3916 1.0084 3.1545 H 1 ****1 0.0625 36 H 4.2245 0.2589 2.3722 H 1 ****1 0.0621 37 H 9.6274 0.3297 0.2870 H 1 ****1 0.1487 38 H 11.0758 1.7617 2.4145 H 1 ****1 0.0426 39 H 11.6143 1.7095 0.7530 H 1 ****1 0.0426 40 H 11.6283 0.2556 1.7221 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 24 40 1 @MOLECULE DC-LH-0000474 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1784 2.9752 -2.4955 C.ar 1 ****1 0.0418 2 C2 -2.0600 2.6842 -1.4551 C.ar 1 ****1 -0.0413 3 C3 -1.6315 1.8984 -0.3830 C.ar 1 ****1 -0.0341 4 C4 -0.3302 1.3949 -0.3508 C.ar 1 ****1 0.0782 5 C5 0.5311 1.6829 -1.4033 C.ar 1 ****1 0.0663 6 C6 0.1220 2.4796 -2.4783 C.ar 1 ****1 -0.0290 7 N1 0.0590 0.6136 0.7350 N.ar 1 ****1 -0.2338 8 C7 1.2433 0.0903 0.7417 C.ar 1 ****1 0.1101 9 N2 2.1616 0.2558 -0.2768 N.ar 1 ****1 -0.2920 10 C8 1.8712 1.0787 -1.3665 C.ar 1 ****1 0.2621 11 C9 1.5959 -0.7481 1.9463 C.3 1 ****1 -0.0062 12 O1 2.6478 1.3126 -2.2898 O.2 1 ****1 -0.2669 13 Cl1 -1.7080 3.9423 -3.8148 Cl 1 ****1 -0.0835 14 C10 3.4407 -0.4606 -0.3233 C.3 1 ****1 0.0528 15 C11 4.5764 0.2536 0.3827 C.ar 1 ****1 -0.0276 16 C12 5.0040 1.5194 -0.0465 C.ar 1 ****1 -0.0562 17 C13 6.0803 2.1595 0.5677 C.ar 1 ****1 -0.0493 18 C14 6.7193 1.5603 1.6546 C.ar 1 ****1 0.0367 19 C15 6.3194 0.2915 2.0834 C.ar 1 ****1 -0.0493 20 C16 5.2631 -0.3634 1.4411 C.ar 1 ****1 -0.0562 21 C17 7.8217 2.2529 2.3708 C.2 1 ****1 0.2441 22 O2 8.7480 1.6162 2.8448 O.2 1 ****1 -0.2702 23 N3 7.6764 3.6232 2.4852 N.am 1 ****1 -0.3116 24 C18 8.6565 4.4338 3.1730 C.3 1 ****1 0.0091 25 C19 9.7425 4.9112 2.2269 C.3 1 ****1 -0.0495 26 H -3.0255 3.0482 -1.4773 H 1 ****1 0.0633 27 H -2.2815 1.6885 0.3906 H 1 ****1 0.0639 28 H 0.7752 2.6967 -3.2472 H 1 ****1 0.0640 29 H 0.7690 -0.7625 2.6252 H 1 ****1 0.0307 30 H 2.4510 -0.3293 2.4344 H 1 ****1 0.0307 31 H 1.8176 -1.7469 1.6331 H 1 ****1 0.0307 32 H 3.7139 -0.5941 -1.3492 H 1 ****1 0.0543 33 H 3.2935 -1.3882 0.1894 H 1 ****1 0.0543 34 H 4.5149 1.9835 -0.8278 H 1 ****1 0.0621 35 H 6.4040 3.0753 0.2189 H 1 ****1 0.0625 36 H 6.8034 -0.1623 2.8739 H 1 ****1 0.0625 37 H 4.9857 -1.3089 1.7480 H 1 ****1 0.0621 38 H 6.8866 4.0574 2.0889 H 1 ****1 0.1490 39 H 9.1043 3.8525 3.9518 H 1 ****1 0.0459 40 H 8.1606 5.2917 3.5766 H 1 ****1 0.0459 41 H 10.2510 4.0661 1.8121 H 1 ****1 0.0245 42 H 10.4405 5.5196 2.7631 H 1 ****1 0.0245 43 H 9.3017 5.4846 1.4383 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 14 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 19 36 1 39 20 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @MOLECULE DC-LH-0000475 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8373 0.3719 -1.5268 C.ar 1 ****1 0.0418 2 C2 -1.8029 -0.2690 -2.7645 C.ar 1 ****1 -0.0413 3 C3 -0.6582 -0.9725 -3.1497 C.ar 1 ****1 -0.0341 4 C4 0.4538 -1.0337 -2.3064 C.ar 1 ****1 0.0782 5 C5 0.3923 -0.4074 -1.0660 C.ar 1 ****1 0.0663 6 C6 -0.7467 0.3003 -0.6653 C.ar 1 ****1 -0.0290 7 N1 1.5990 -1.6971 -2.7474 N.ar 1 ****1 -0.2338 8 C7 2.6342 -1.7487 -1.9704 C.ar 1 ****1 0.1101 9 N2 2.6656 -1.2160 -0.6946 N.ar 1 ****1 -0.2920 10 C8 1.5650 -0.5274 -0.1859 C.ar 1 ****1 0.2621 11 C9 3.8574 -2.4476 -2.5152 C.3 1 ****1 -0.0062 12 O1 1.5144 -0.0337 0.9391 O.2 1 ****1 -0.2669 13 Cl1 -3.2344 1.2625 -1.0660 Cl 1 ****1 -0.0835 14 C10 3.7937 -1.4147 0.2219 C.3 1 ****1 0.0528 15 C11 4.8894 -0.3741 0.0863 C.ar 1 ****1 -0.0276 16 C12 4.6494 0.9845 0.3409 C.ar 1 ****1 -0.0562 17 C13 5.6553 1.9452 0.1535 C.ar 1 ****1 -0.0493 18 C14 6.9321 1.5597 -0.2686 C.ar 1 ****1 0.0367 19 C15 7.1955 0.1942 -0.4513 C.ar 1 ****1 -0.0493 20 C16 6.1852 -0.7595 -0.2839 C.ar 1 ****1 -0.0562 21 C17 8.0033 2.5521 -0.6009 C.2 1 ****1 0.2441 22 O2 8.8630 2.2557 -1.4375 O.2 1 ****1 -0.2702 23 N3 7.9748 3.7622 0.0565 N.am 1 ****1 -0.3114 24 C18 8.9741 4.8057 -0.1279 C.3 1 ****1 0.0116 25 C19 9.8406 5.0303 1.1172 C.3 1 ****1 -0.0402 26 C20 10.7108 3.8522 1.5366 C.3 1 ****1 -0.0639 27 H -2.6195 -0.2241 -3.3939 H 1 ****1 0.0633 28 H -0.6344 -1.4504 -4.0640 H 1 ****1 0.0639 29 H -0.7775 0.7628 0.2567 H 1 ****1 0.0640 30 H 3.6574 -2.7949 -3.5074 H 1 ****1 0.0307 31 H 4.1015 -3.2797 -1.8885 H 1 ****1 0.0307 32 H 4.6796 -1.7633 -2.5359 H 1 ****1 0.0307 33 H 4.2184 -2.3777 0.0290 H 1 ****1 0.0543 34 H 3.4049 -1.3274 1.2150 H 1 ****1 0.0543 35 H 3.7182 1.2823 0.6712 H 1 ****1 0.0621 36 H 5.4518 2.9417 0.3282 H 1 ****1 0.0625 37 H 8.1461 -0.1109 -0.7125 H 1 ****1 0.0625 38 H 6.3967 -1.7583 -0.4347 H 1 ****1 0.0621 39 H 7.2375 3.9313 0.6866 H 1 ****1 0.1490 40 H 8.4723 5.7207 -0.3641 H 1 ****1 0.0462 41 H 9.6235 4.4916 -0.9182 H 1 ****1 0.0462 42 H 9.1894 5.2651 1.9331 H 1 ****1 0.0278 43 H 10.5184 5.8182 0.8630 H 1 ****1 0.0278 44 H 10.0867 3.0255 1.8051 H 1 ****1 0.0230 45 H 11.3112 4.1334 2.3765 H 1 ****1 0.0230 46 H 11.3457 3.5702 0.7228 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 11 30 1 33 11 31 1 34 11 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 19 37 1 40 20 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 @MOLECULE DC-LH-0000476 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0485 -1.5901 1.1499 C.ar 1 ****1 0.0418 2 C2 -2.4257 -1.0375 -0.0735 C.ar 1 ****1 -0.0413 3 C3 -1.4586 -0.7992 -1.0511 C.ar 1 ****1 -0.0341 4 C4 -0.1172 -1.0997 -0.8068 C.ar 1 ****1 0.0782 5 C5 0.2463 -1.6363 0.4230 C.ar 1 ****1 0.0663 6 C6 -0.7140 -1.8967 1.4072 C.ar 1 ****1 -0.0290 7 N1 0.8119 -0.8577 -1.8140 N.ar 1 ****1 -0.2338 8 C7 2.0650 -1.0896 -1.5867 C.ar 1 ****1 0.1101 9 N2 2.5547 -1.5515 -0.3797 N.ar 1 ****1 -0.2920 10 C8 1.6779 -1.9019 0.6501 C.ar 1 ****1 0.2621 11 C9 3.0043 -0.7953 -2.7315 C.3 1 ****1 -0.0062 12 O1 2.0214 -2.4153 1.7122 O.2 1 ****1 -0.2669 13 Cl1 -3.2430 -1.8844 2.3516 Cl 1 ****1 -0.0835 14 C10 3.9857 -1.7806 -0.1295 C.3 1 ****1 0.0528 15 C11 4.8405 -0.5242 -0.1215 C.ar 1 ****1 -0.0276 16 C12 4.3375 0.7021 0.3385 C.ar 1 ****1 -0.0562 17 C13 5.1424 1.8436 0.3591 C.ar 1 ****1 -0.0493 18 C14 6.4565 1.7864 -0.1097 C.ar 1 ****1 0.0367 19 C15 6.9863 0.5609 -0.5322 C.ar 1 ****1 -0.0493 20 C16 6.1864 -0.5887 -0.5232 C.ar 1 ****1 -0.0562 21 C17 7.2420 3.0532 -0.1610 C.2 1 ****1 0.2443 22 O2 7.0299 3.9524 0.6346 O.2 1 ****1 -0.2702 23 N3 8.1477 3.1410 -1.2007 N.am 1 ****1 -0.3090 24 C18 8.8866 4.3629 -1.4457 C.3 1 ****1 0.0178 25 C19 9.8189 4.2486 -2.6495 C.3 1 ****1 -0.0469 26 C20 9.0838 4.0239 -3.9651 C.3 1 ****1 -0.0469 27 H -3.4149 -0.8059 -0.2551 H 1 ****1 0.0633 28 H -1.7367 -0.3982 -1.9604 H 1 ****1 0.0639 29 H -0.4374 -2.3102 2.3114 H 1 ****1 0.0640 30 H 2.4424 -0.4502 -3.5742 H 1 ****1 0.0307 31 H 3.5337 -1.6865 -2.9965 H 1 ****1 0.0307 32 H 3.7024 -0.0405 -2.4350 H 1 ****1 0.0307 33 H 4.3573 -2.4310 -0.8936 H 1 ****1 0.0543 34 H 4.0564 -2.1992 0.8526 H 1 ****1 0.0543 35 H 3.3606 0.7615 0.6657 H 1 ****1 0.0621 36 H 4.7644 2.7326 0.7222 H 1 ****1 0.0625 37 H 7.9664 0.5048 -0.8502 H 1 ****1 0.0625 38 H 6.5892 -1.4931 -0.8146 H 1 ****1 0.0621 39 H 8.2933 2.3613 -1.7839 H 1 ****1 0.1493 40 H 8.7879 4.9460 -0.5540 H 1 ****1 0.0493 41 H 9.4711 3.4715 -3.2975 H 1 ****1 0.0247 42 H 10.8081 4.0170 -2.3138 H 1 ****1 0.0247 43 H 9.8309 5.1774 -3.1807 H 1 ****1 0.0247 44 H 9.1640 2.9786 -4.1792 H 1 ****1 0.0247 45 H 9.9549 4.5297 -4.3260 H 1 ****1 0.0247 46 H 8.2152 4.4211 -4.4475 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 24 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 11 30 1 33 11 31 1 34 11 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 19 37 1 40 20 38 1 41 23 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 46 26 44 1 47 26 45 1 48 26 46 1 @MOLECULE DC-LH-0000477 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2609 -0.3628 -5.0859 C.ar 1 ****1 0.0418 2 C2 0.8078 -1.3788 -5.8697 C.ar 1 ****1 -0.0413 3 C3 1.7425 -2.2595 -5.3156 C.ar 1 ****1 -0.0341 4 C4 2.1444 -2.1189 -3.9860 C.ar 1 ****1 0.0782 5 C5 1.5837 -1.1012 -3.2216 C.ar 1 ****1 0.0663 6 C6 0.6362 -0.2214 -3.7540 C.ar 1 ****1 -0.0290 7 N1 3.1091 -2.9868 -3.4692 N.ar 1 ****1 -0.2338 8 C7 3.6169 -2.7294 -2.3040 C.ar 1 ****1 0.1101 9 N2 3.2257 -1.6608 -1.5199 N.ar 1 ****1 -0.2920 10 C8 2.0804 -0.9353 -1.8469 C.ar 1 ****1 0.2621 11 C9 4.6806 -3.6787 -1.8014 C.3 1 ****1 -0.0062 12 O1 1.4826 -0.1942 -1.0783 O.2 1 ****1 -0.2669 13 Cl1 -0.8649 0.7382 -5.7771 Cl 1 ****1 -0.0835 14 C10 3.9034 -1.2733 -0.2855 C.3 1 ****1 0.0528 15 C11 4.9935 -0.2368 -0.5036 C.ar 1 ****1 -0.0276 16 C12 4.7018 1.1345 -0.4575 C.ar 1 ****1 -0.0562 17 C13 5.7267 2.0809 -0.5571 C.ar 1 ****1 -0.0493 18 C14 7.0580 1.6699 -0.7123 C.ar 1 ****1 0.0367 19 C15 7.3501 0.3113 -0.8233 C.ar 1 ****1 -0.0493 20 C16 6.3253 -0.6310 -0.7102 C.ar 1 ****1 -0.0562 21 C17 8.1711 2.6550 -0.7277 C.2 1 ****1 0.2441 22 O2 9.2049 2.4252 -1.3534 O.2 1 ****1 -0.2702 23 N3 7.9583 3.7845 0.0260 N.am 1 ****1 -0.3111 24 C18 8.9372 4.8346 0.1370 C.3 1 ****1 0.0147 25 C19 8.2187 6.1061 0.4641 C.3 1 ****1 -0.0254 26 C20 8.9929 7.3834 0.6455 C.3 1 ****1 -0.0485 27 C21 8.3340 6.7341 1.8308 C.3 1 ****1 -0.0485 28 H 0.5233 -1.4806 -6.8565 H 1 ****1 0.0633 29 H 2.1376 -3.0179 -5.8932 H 1 ****1 0.0639 30 H 0.2222 0.5207 -3.1684 H 1 ****1 0.0640 31 H 4.8548 -4.4391 -2.5337 H 1 ****1 0.0307 32 H 4.3526 -4.1309 -0.8888 H 1 ****1 0.0307 33 H 5.5871 -3.1380 -1.6259 H 1 ****1 0.0307 34 H 4.3452 -2.1457 0.1488 H 1 ****1 0.0543 35 H 3.1693 -0.8337 0.3570 H 1 ****1 0.0543 36 H 3.7243 1.4472 -0.3493 H 1 ****1 0.0621 37 H 5.5017 3.0873 -0.5162 H 1 ****1 0.0625 38 H 8.3208 0.0026 -0.9886 H 1 ****1 0.0625 39 H 6.5511 -1.6356 -0.7797 H 1 ****1 0.0621 40 H 7.1049 3.8791 0.5077 H 1 ****1 0.1490 41 H 9.4610 4.9419 -0.7898 H 1 ****1 0.0465 42 H 9.6462 4.6014 0.9037 H 1 ****1 0.0465 43 H 7.4028 5.7895 -0.1515 H 1 ****1 0.0316 44 H 8.6068 8.3023 0.2562 H 1 ****1 0.0269 45 H 9.9878 7.7030 0.4152 H 1 ****1 0.0269 46 H 7.4788 7.1902 2.2841 H 1 ****1 0.0269 47 H 8.6650 6.4000 2.7919 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 25 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 14 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 @MOLECULE DC-LH-0000478 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7884 1.7546 2.2758 C.ar 1 ****1 0.0418 2 C2 -2.1600 2.5231 1.1737 C.ar 1 ****1 -0.0413 3 C3 -1.3841 2.4929 0.0113 C.ar 1 ****1 -0.0341 4 C4 -0.2353 1.7018 -0.0533 C.ar 1 ****1 0.0782 5 C5 0.1132 0.9343 1.0525 C.ar 1 ****1 0.0663 6 C6 -0.6526 0.9522 2.2236 C.ar 1 ****1 -0.0290 7 N1 0.5361 1.7244 -1.2165 N.ar 1 ****1 -0.2338 8 C7 1.6353 1.0404 -1.2543 C.ar 1 ****1 0.1101 9 N2 2.0868 0.2570 -0.2103 N.ar 1 ****1 -0.2920 10 C8 1.3369 0.1238 0.9613 C.ar 1 ****1 0.2621 11 C9 2.4483 1.1304 -2.5251 C.3 1 ****1 -0.0062 12 O1 1.6391 -0.5946 1.9031 O.2 1 ****1 -0.2669 13 Cl1 -2.7311 1.8083 3.7125 Cl 1 ****1 -0.0835 14 C10 3.3728 -0.4468 -0.2419 C.3 1 ****1 0.0528 15 C11 4.5082 0.4038 0.2964 C.ar 1 ****1 -0.0276 16 C12 5.6079 0.7268 -0.5114 C.ar 1 ****1 -0.0562 17 C13 6.6447 1.5313 -0.0193 C.ar 1 ****1 -0.0493 18 C14 6.5927 2.0297 1.2890 C.ar 1 ****1 0.0367 19 C15 5.5178 1.6768 2.1095 C.ar 1 ****1 -0.0493 20 C16 4.4921 0.8712 1.6182 C.ar 1 ****1 -0.0562 21 C17 7.6838 2.9085 1.8038 C.2 1 ****1 0.2443 22 O2 8.8214 2.8085 1.3533 O.2 1 ****1 -0.2702 23 N3 7.3071 3.8159 2.7807 N.am 1 ****1 -0.3085 24 C18 8.2219 4.7016 3.4247 C.3 1 ****1 0.0235 25 C19 8.8886 4.2842 4.7046 C.3 1 ****1 -0.0328 26 C20 7.8489 5.3647 4.7258 C.3 1 ****1 -0.0328 27 H -3.0058 3.1128 1.2158 H 1 ****1 0.0633 28 H -1.6624 3.0596 -0.8051 H 1 ****1 0.0639 29 H -0.3790 0.3786 3.0368 H 1 ****1 0.0640 30 H 1.9530 1.7755 -3.2204 H 1 ****1 0.0307 31 H 2.5498 0.1551 -2.9533 H 1 ****1 0.0307 32 H 3.4176 1.5243 -2.3012 H 1 ****1 0.0307 33 H 3.5935 -0.7149 -1.2539 H 1 ****1 0.0543 34 H 3.2878 -1.3120 0.3820 H 1 ****1 0.0543 35 H 5.6543 0.3685 -1.4781 H 1 ****1 0.0621 36 H 7.4502 1.7577 -0.6234 H 1 ****1 0.0625 37 H 5.4833 2.0146 3.0840 H 1 ****1 0.0625 38 H 3.7077 0.6143 2.2376 H 1 ****1 0.0621 39 H 6.3592 3.8514 3.0443 H 1 ****1 0.1493 40 H 8.5580 5.0481 2.4697 H 1 ****1 0.0498 41 H 9.9163 4.5282 4.8760 H 1 ****1 0.0284 42 H 9.0225 3.3550 5.2181 H 1 ****1 0.0284 43 H 8.1349 6.3790 4.9108 H 1 ****1 0.0284 44 H 6.9350 5.5254 5.2588 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 1 29 26 24 1 30 2 27 1 31 3 28 1 32 6 29 1 33 11 30 1 34 11 31 1 35 11 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 19 37 1 41 20 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 @MOLECULE DC-LH-0000479 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4705 -0.3335 -2.9810 C.ar 1 ****1 0.0418 2 C2 -1.2182 -1.0107 -4.1733 C.ar 1 ****1 -0.0413 3 C3 -0.0277 -1.7260 -4.3253 C.ar 1 ****1 -0.0341 4 C4 0.9137 -1.7622 -3.2946 C.ar 1 ****1 0.0782 5 C5 0.6564 -1.0614 -2.1220 C.ar 1 ****1 0.0663 6 C6 -0.5365 -0.3498 -1.9489 C.ar 1 ****1 -0.0290 7 N1 2.0711 -2.5195 -3.4668 N.ar 1 ****1 -0.2338 8 C7 2.9762 -2.5099 -2.5397 C.ar 1 ****1 0.1101 9 N2 2.8755 -1.7669 -1.3802 N.ar 1 ****1 -0.2920 10 C8 1.6982 -1.0762 -1.0838 C.ar 1 ****1 0.2621 11 C9 4.1873 -3.3797 -2.7883 C.3 1 ****1 -0.0062 12 O1 1.4890 -0.4821 -0.0278 O.2 1 ****1 -0.2669 13 Cl1 -2.9450 0.5304 -2.7882 Cl 1 ****1 -0.0835 14 C10 3.9527 -1.6634 -0.3912 C.3 1 ****1 0.0528 15 C11 4.9154 -0.5163 -0.6535 C.ar 1 ****1 -0.0276 16 C12 4.4851 0.8214 -0.6267 C.ar 1 ****1 -0.0562 17 C13 5.3904 1.8763 -0.7999 C.ar 1 ****1 -0.0493 18 C14 6.7506 1.6075 -0.9767 C.ar 1 ****1 0.0367 19 C15 7.1858 0.2795 -1.0355 C.ar 1 ****1 -0.0493 20 C16 6.2779 -0.7724 -0.8694 C.ar 1 ****1 -0.0562 21 C17 7.7556 2.6949 -1.1198 C.2 1 ****1 0.2443 22 O2 8.7659 2.5075 -1.7959 O.2 1 ****1 -0.2702 23 N3 7.5010 3.8662 -0.4335 N.am 1 ****1 -0.3085 24 C18 8.4488 4.9725 -0.4508 C.3 1 ****1 0.0234 25 C19 9.4740 4.8645 0.6838 C.3 1 ****1 -0.0345 26 C20 8.9169 5.7578 1.7824 C.3 1 ****1 -0.0513 27 C21 8.3642 6.9402 1.0067 C.3 1 ****1 -0.0513 28 C22 7.7353 6.3169 -0.2360 C.3 1 ****1 -0.0345 29 H -1.9080 -0.9837 -4.9405 H 1 ****1 0.0633 30 H 0.1573 -2.2313 -5.2059 H 1 ****1 0.0639 31 H -0.7210 0.1556 -1.0683 H 1 ****1 0.0640 32 H 4.0840 -3.8737 -3.7318 H 1 ****1 0.0307 33 H 4.2677 -4.1099 -2.0103 H 1 ****1 0.0307 34 H 5.0673 -2.7712 -2.7987 H 1 ****1 0.0307 35 H 4.5074 -2.5784 -0.3990 H 1 ****1 0.0543 36 H 3.4910 -1.4738 0.5552 H 1 ****1 0.0543 37 H 3.4855 1.0300 -0.4769 H 1 ****1 0.0621 38 H 5.0531 2.8516 -0.7969 H 1 ****1 0.0625 39 H 8.1832 0.0740 -1.2025 H 1 ****1 0.0625 40 H 6.6143 -1.7473 -0.9061 H 1 ****1 0.0621 41 H 6.6637 3.9552 0.0766 H 1 ****1 0.1493 42 H 8.9270 4.9243 -1.4068 H 1 ****1 0.0498 43 H 10.4331 5.2132 0.3621 H 1 ****1 0.0283 44 H 9.6163 3.8557 1.0109 H 1 ****1 0.0283 45 H 9.6882 6.0660 2.4569 H 1 ****1 0.0266 46 H 8.1845 5.2720 2.3927 H 1 ****1 0.0266 47 H 9.1487 7.6157 0.7360 H 1 ****1 0.0266 48 H 7.6616 7.5106 1.5775 H 1 ****1 0.0266 49 H 7.8805 6.9532 -1.0839 H 1 ****1 0.0283 50 H 6.6808 6.1829 -0.1133 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 24 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @MOLECULE DC-LH-0000480 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.0471 -6.2010 3.3125 C.ar 1 ****1 0.0418 2 C2 5.2746 -5.7656 4.3883 C.ar 1 ****1 -0.0413 3 C3 4.4470 -4.6482 4.2411 C.ar 1 ****1 -0.0341 4 C4 4.3939 -3.9588 3.0267 C.ar 1 ****1 0.0782 5 C5 5.1641 -4.4146 1.9622 C.ar 1 ****1 0.0663 6 C6 5.9930 -5.5353 2.0913 C.ar 1 ****1 -0.0290 7 N1 3.5856 -2.8251 2.9269 N.ar 1 ****1 -0.2338 8 C7 3.5751 -2.1566 1.8167 C.ar 1 ****1 0.1101 9 N2 4.3025 -2.5118 0.6965 N.ar 1 ****1 -0.2920 10 C8 5.0807 -3.6698 0.6952 C.ar 1 ****1 0.2621 11 C9 2.7097 -0.9191 1.7750 C.3 1 ****1 -0.0062 12 O1 5.6784 -4.1033 -0.2856 O.2 1 ****1 -0.2669 13 Cl1 7.0794 -7.5637 3.4995 Cl 1 ****1 -0.0835 14 C10 4.2199 -1.7796 -0.5711 C.3 1 ****1 0.0528 15 C11 5.2045 -0.6314 -0.7007 C.ar 1 ****1 -0.0276 16 C12 4.7406 0.6775 -0.9079 C.ar 1 ****1 -0.0562 17 C13 5.6368 1.7318 -1.1097 C.ar 1 ****1 -0.0493 18 C14 7.0179 1.5006 -1.0763 C.ar 1 ****1 0.0367 19 C15 7.4900 0.1973 -0.9004 C.ar 1 ****1 -0.0493 20 C16 6.5900 -0.8594 -0.7150 C.ar 1 ****1 -0.0562 21 C17 7.9910 2.6222 -1.2186 C.2 1 ****1 0.2443 22 O2 9.0984 2.4305 -1.7173 O.2 1 ****1 -0.2702 23 N3 7.5663 3.8335 -0.7135 N.am 1 ****1 -0.3085 24 C18 8.4355 5.0044 -0.6229 C.3 1 ****1 0.0234 25 C19 9.2042 5.0158 0.7059 C.3 1 ****1 -0.0345 26 C20 8.2856 5.2630 1.9056 C.3 1 ****1 -0.0514 27 C21 7.4490 6.5294 1.7359 C.3 1 ****1 -0.0529 28 C22 6.6890 6.5426 0.4129 C.3 1 ****1 -0.0514 29 C23 7.6257 6.3006 -0.7714 C.3 1 ****1 -0.0345 30 H 5.3135 -6.2661 5.2899 H 1 ****1 0.0633 31 H 3.8707 -4.3301 5.0359 H 1 ****1 0.0639 32 H 6.5567 -5.8635 1.2916 H 1 ****1 0.0640 33 H 2.2210 -0.7936 2.7186 H 1 ****1 0.0307 34 H 1.9752 -1.0233 1.0040 H 1 ****1 0.0307 35 H 3.3200 -0.0637 1.5729 H 1 ****1 0.0307 36 H 3.2304 -1.3833 -0.6642 H 1 ****1 0.0543 37 H 4.4652 -2.4790 -1.3428 H 1 ****1 0.0543 38 H 3.7256 0.8638 -0.9113 H 1 ****1 0.0621 39 H 5.2792 2.6841 -1.2839 H 1 ****1 0.0625 40 H 8.5054 0.0128 -0.9071 H 1 ****1 0.0625 41 H 6.9497 -1.8182 -0.5872 H 1 ****1 0.0621 42 H 6.6363 3.9126 -0.4003 H 1 ****1 0.1493 43 H 9.1410 4.9474 -1.4252 H 1 ****1 0.0498 44 H 9.9408 5.7911 0.6708 H 1 ****1 0.0283 45 H 9.6557 4.0539 0.8316 H 1 ****1 0.0283 46 H 8.8861 5.3613 2.7857 H 1 ****1 0.0266 47 H 7.6152 4.4328 1.9843 H 1 ****1 0.0266 48 H 8.0986 7.3790 1.7691 H 1 ****1 0.0265 49 H 6.7309 6.5585 2.5286 H 1 ****1 0.0265 50 H 6.2152 7.4945 0.2932 H 1 ****1 0.0266 51 H 5.9630 5.7569 0.4339 H 1 ****1 0.0266 52 H 8.3054 7.1237 -0.8455 H 1 ****1 0.0283 53 H 7.0227 6.2093 -1.6506 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 2 30 1 34 3 31 1 35 6 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 19 40 1 44 20 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 @MOLECULE DC-LH-0000481 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2392 -1.1459 -4.9990 C.ar 1 ****1 0.0418 2 C2 0.0552 -2.4129 -5.5008 C.ar 1 ****1 -0.0413 3 C3 0.9564 -3.2342 -4.8210 C.ar 1 ****1 -0.0341 4 C4 1.5566 -2.7955 -3.6393 C.ar 1 ****1 0.0782 5 C5 1.2326 -1.5386 -3.1365 C.ar 1 ****1 0.0663 6 C6 0.3439 -0.7000 -3.8140 C.ar 1 ****1 -0.0290 7 N1 2.4897 -3.6265 -3.0215 N.ar 1 ****1 -0.2338 8 C7 3.0602 -3.2272 -1.9287 C.ar 1 ****1 0.1101 9 N2 2.7683 -2.0376 -1.3026 N.ar 1 ****1 -0.2920 10 C8 1.8694 -1.1268 -1.8756 C.ar 1 ****1 0.2621 11 C9 4.0980 -4.1592 -1.3543 C.3 1 ****1 -0.0062 12 O1 1.6021 -0.0282 -1.4078 O.2 1 ****1 -0.2669 13 Cl1 -1.3277 -0.1255 -5.8531 Cl 1 ****1 -0.0835 14 C10 3.3857 -1.6134 -0.0393 C.3 1 ****1 0.0528 15 C11 4.6066 -0.7207 -0.1903 C.ar 1 ****1 -0.0276 16 C12 5.2184 -0.2080 0.9660 C.ar 1 ****1 -0.0562 17 C13 6.2557 0.7306 0.8762 C.ar 1 ****1 -0.0493 18 C14 6.7530 1.1222 -0.3727 C.ar 1 ****1 0.0369 19 C15 6.2211 0.5229 -1.5171 C.ar 1 ****1 -0.0493 20 C16 5.1298 -0.3463 -1.4333 C.ar 1 ****1 -0.0562 21 C17 7.8892 2.1022 -0.4200 C.2 1 ****1 0.2466 22 O2 8.6684 2.1173 0.5178 O.2 1 ****1 -0.2700 23 N3 8.0451 2.9445 -1.5387 N.am 1 ****1 -0.2975 24 C18 9.1873 3.8633 -1.5548 C.3 1 ****1 0.0150 25 C19 8.7636 5.2536 -1.0698 C.3 1 ****1 -0.0371 26 C20 7.5379 5.7723 -1.8311 C.3 1 ****1 -0.0502 27 C21 6.4227 4.7331 -1.8748 C.3 1 ****1 -0.0371 28 C22 6.9483 3.4002 -2.3842 C.3 1 ****1 0.0150 29 H -0.3912 -2.7422 -6.3710 H 1 ****1 0.0633 30 H 1.1801 -4.1702 -5.1938 H 1 ****1 0.0639 31 H 0.1221 0.2368 -3.4422 H 1 ****1 0.0640 32 H 4.1835 -5.0251 -1.9770 H 1 ****1 0.0307 33 H 3.8046 -4.4560 -0.3690 H 1 ****1 0.0307 34 H 5.0421 -3.6575 -1.3093 H 1 ****1 0.0307 35 H 3.6802 -2.4909 0.4976 H 1 ****1 0.0543 36 H 2.6494 -1.0298 0.4728 H 1 ****1 0.0543 37 H 4.8996 -0.5268 1.8943 H 1 ****1 0.0621 38 H 6.6557 1.1359 1.7369 H 1 ****1 0.0625 39 H 6.6402 0.7251 -2.4382 H 1 ****1 0.0625 40 H 4.7049 -0.7163 -2.2979 H 1 ****1 0.0621 41 H 9.5649 3.9384 -2.5532 H 1 ****1 0.0464 42 H 9.9456 3.4847 -0.9016 H 1 ****1 0.0464 43 H 9.5761 5.9342 -1.2164 H 1 ****1 0.0280 44 H 8.5056 5.1804 -0.0340 H 1 ****1 0.0280 45 H 7.8276 6.0132 -2.8326 H 1 ****1 0.0266 46 H 7.1690 6.6377 -1.3213 H 1 ****1 0.0266 47 H 5.6476 5.0773 -2.5272 H 1 ****1 0.0280 48 H 6.0416 4.5962 -0.8844 H 1 ****1 0.0280 49 H 7.2991 3.5173 -3.3883 H 1 ****1 0.0464 50 H 6.1598 2.6773 -2.3591 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 @MOLECULE DC-LH-0000482 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9440 0.6220 -1.4917 C.ar 1 ****1 0.0418 2 C2 -1.9675 0.3752 -2.8629 C.ar 1 ****1 -0.0413 3 C3 -0.8644 -0.2265 -3.4770 C.ar 1 ****1 -0.0341 4 C4 0.2634 -0.5806 -2.7261 C.ar 1 ****1 0.0782 5 C5 0.2711 -0.3196 -1.3631 C.ar 1 ****1 0.0663 6 C6 -0.8271 0.2778 -0.7316 C.ar 1 ****1 -0.0290 7 N1 1.3446 -1.1829 -3.3695 N.ar 1 ****1 -0.2338 8 C7 2.4018 -1.4841 -2.6800 C.ar 1 ****1 0.1101 9 N2 2.5380 -1.2501 -1.3254 N.ar 1 ****1 -0.2920 10 C8 1.4872 -0.6743 -0.6021 C.ar 1 ****1 0.2621 11 C9 3.5353 -2.1258 -3.4414 C.3 1 ****1 -0.0062 12 O1 1.5122 -0.4573 0.5988 O.2 1 ****1 -0.2669 13 Cl1 -3.2969 1.3652 -0.7332 Cl 1 ****1 -0.0835 14 C10 3.7451 -1.6004 -0.5550 C.3 1 ****1 0.0528 15 C11 4.7228 -0.4473 -0.3860 C.ar 1 ****1 -0.0276 16 C12 4.6047 0.4271 0.7044 C.ar 1 ****1 -0.0562 17 C13 5.4685 1.5211 0.8566 C.ar 1 ****1 -0.0493 18 C14 6.4939 1.7528 -0.0616 C.ar 1 ****1 0.0369 19 C15 6.6025 0.8967 -1.1662 C.ar 1 ****1 -0.0493 20 C16 5.7511 -0.2082 -1.3067 C.ar 1 ****1 -0.0562 21 C17 7.4234 2.9210 0.0268 C.2 1 ****1 0.2467 22 O2 7.8525 3.3755 -1.0351 O.2 1 ****1 -0.2700 23 N3 7.7814 3.4801 1.2597 N.am 1 ****1 -0.2932 24 C18 8.6886 4.6356 1.2453 C.3 1 ****1 0.0385 25 C19 10.1256 4.1987 1.5732 C.3 1 ****1 0.0635 26 O3 10.1875 3.4557 2.8062 O.3 1 ****1 -0.3767 27 C20 9.3197 2.3122 2.7651 C.3 1 ****1 0.0635 28 C21 7.8706 2.7494 2.5301 C.3 1 ****1 0.0385 29 H -2.7947 0.6351 -3.4224 H 1 ****1 0.0633 30 H -0.8817 -0.4111 -4.4922 H 1 ****1 0.0639 31 H -0.8097 0.4609 0.2839 H 1 ****1 0.0640 32 H 3.2597 -2.2308 -4.4700 H 1 ****1 0.0307 33 H 3.7421 -3.0905 -3.0273 H 1 ****1 0.0307 34 H 4.4080 -1.5111 -3.3670 H 1 ****1 0.0307 35 H 4.2483 -2.3978 -1.0607 H 1 ****1 0.0543 36 H 3.4188 -1.8779 0.4255 H 1 ****1 0.0543 37 H 3.8682 0.2620 1.4081 H 1 ****1 0.0621 38 H 5.3447 2.1618 1.6560 H 1 ****1 0.0625 39 H 7.3187 1.0822 -1.8857 H 1 ****1 0.0625 40 H 5.8839 -0.8549 -2.0999 H 1 ****1 0.0621 41 H 8.3625 5.3479 1.9741 H 1 ****1 0.0487 42 H 8.6751 5.0728 0.2688 H 1 ****1 0.0487 43 H 10.7413 5.0694 1.6616 H 1 ****1 0.0575 44 H 10.4703 3.5645 0.7834 H 1 ****1 0.0575 45 H 9.3832 1.7878 3.6957 H 1 ****1 0.0575 46 H 9.6242 1.6742 1.9619 H 1 ****1 0.0575 47 H 7.5554 3.3855 3.3307 H 1 ****1 0.0487 48 H 7.2388 1.8866 2.4912 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 @MOLECULE DC-LH-0000483 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.1147 -7.2417 1.2465 C.ar 1 ****1 0.0418 2 C2 6.0201 -7.1903 2.6364 C.ar 1 ****1 -0.0413 3 C3 5.4409 -6.0779 3.2446 C.ar 1 ****1 -0.0341 4 C4 4.9681 -5.0163 2.4709 C.ar 1 ****1 0.0782 5 C5 5.0681 -5.0762 1.0868 C.ar 1 ****1 0.0663 6 C6 5.6368 -6.1918 0.4614 C.ar 1 ****1 -0.0290 7 N1 4.4265 -3.9191 3.1263 N.ar 1 ****1 -0.2338 8 C7 4.0294 -2.8985 2.4370 C.ar 1 ****1 0.1101 9 N2 4.0830 -2.8294 1.0590 N.ar 1 ****1 -0.2920 10 C8 4.5671 -3.9173 0.3177 C.ar 1 ****1 0.2621 11 C9 3.4852 -1.7552 3.2564 C.3 1 ****1 -0.0062 12 O1 4.5930 -3.9674 -0.9045 O.2 1 ****1 -0.2669 13 Cl1 6.8405 -8.6113 0.5009 Cl 1 ****1 -0.0835 14 C10 3.5985 -1.6722 0.2829 C.3 1 ****1 0.0528 15 C11 4.6584 -0.6032 0.0842 C.ar 1 ****1 -0.0276 16 C12 4.6727 0.5712 0.8493 C.ar 1 ****1 -0.0562 17 C13 5.7533 1.4638 0.7740 C.ar 1 ****1 -0.0493 18 C14 6.8213 1.2204 -0.1023 C.ar 1 ****1 0.0369 19 C15 6.7178 0.1396 -0.9782 C.ar 1 ****1 -0.0493 20 C16 5.6683 -0.7789 -0.8688 C.ar 1 ****1 -0.0562 21 C17 8.0009 2.1483 -0.0814 C.2 1 ****1 0.2466 22 O2 7.8084 3.3219 0.2210 O.2 1 ****1 -0.2700 23 N3 9.2765 1.6638 -0.3637 N.am 1 ****1 -0.2975 24 C18 10.4296 2.5560 -0.3581 C.3 1 ****1 0.0150 25 C19 11.6011 1.6858 -0.8050 C.3 1 ****1 -0.0357 26 C20 11.2033 0.2984 -0.3238 C.3 1 ****1 -0.0357 27 C21 9.7042 0.2874 -0.5660 C.3 1 ****1 0.0150 28 H 6.3763 -7.9701 3.2108 H 1 ****1 0.0633 29 H 5.3610 -6.0388 4.2728 H 1 ****1 0.0639 30 H 5.7018 -6.2373 -0.5675 H 1 ****1 0.0640 31 H 3.5313 -2.0073 4.2953 H 1 ****1 0.0307 32 H 2.4684 -1.5700 2.9791 H 1 ****1 0.0307 33 H 4.0696 -0.8773 3.0761 H 1 ****1 0.0307 34 H 2.7693 -1.2376 0.8010 H 1 ****1 0.0543 35 H 3.3214 -2.0311 -0.6863 H 1 ****1 0.0543 36 H 3.8796 0.7819 1.4751 H 1 ****1 0.0621 37 H 5.7621 2.3071 1.3688 H 1 ****1 0.0625 38 H 7.4263 0.0157 -1.7183 H 1 ****1 0.0625 39 H 5.6384 -1.5959 -1.4986 H 1 ****1 0.0621 40 H 10.6014 2.9431 0.6245 H 1 ****1 0.0465 41 H 10.2881 3.4013 -0.9987 H 1 ****1 0.0465 42 H 12.5136 2.0046 -0.3460 H 1 ****1 0.0281 43 H 11.7802 1.7302 -1.8590 H 1 ****1 0.0281 44 H 11.4288 0.1692 0.7141 H 1 ****1 0.0281 45 H 11.7230 -0.4927 -0.8228 H 1 ****1 0.0281 46 H 9.2163 -0.3634 0.1292 H 1 ****1 0.0465 47 H 9.4591 -0.0685 -1.5448 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 14 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 24 40 1 44 24 41 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 @MOLECULE DC-LH-0000484 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.6268 -5.7200 3.0047 C.ar 1 ****1 0.0418 2 C2 6.0938 -5.3012 4.2233 C.ar 1 ****1 -0.0413 3 C3 5.1372 -4.2829 4.2492 C.ar 1 ****1 -0.0341 4 C4 4.7221 -3.6713 3.0650 C.ar 1 ****1 0.0782 5 C5 5.2649 -4.1021 1.8597 C.ar 1 ****1 0.0663 6 C6 6.2133 -5.1301 1.8143 C.ar 1 ****1 -0.0290 7 N1 3.8006 -2.6269 3.1336 N.ar 1 ****1 -0.2338 8 C7 3.5252 -1.9627 2.0562 C.ar 1 ****1 0.1101 9 N2 4.0521 -2.2618 0.8148 N.ar 1 ****1 -0.2920 10 C8 4.8500 -3.3934 0.6408 C.ar 1 ****1 0.2621 11 C9 2.5584 -0.8120 2.2035 C.3 1 ****1 -0.0062 12 O1 5.2380 -3.8099 -0.4487 O.2 1 ****1 -0.2669 13 Cl1 7.8185 -6.9594 2.9771 Cl 1 ****1 -0.0835 14 C10 3.8459 -1.4233 -0.3729 C.3 1 ****1 0.0528 15 C11 4.9205 -0.3559 -0.5097 C.ar 1 ****1 -0.0276 16 C12 4.5904 1.0074 -0.4785 C.ar 1 ****1 -0.0562 17 C13 5.5914 1.9856 -0.5322 C.ar 1 ****1 -0.0493 18 C14 6.9364 1.6089 -0.6266 C.ar 1 ****1 0.0367 19 C15 7.2715 0.2570 -0.6939 C.ar 1 ****1 -0.0493 20 C16 6.2703 -0.7144 -0.6562 C.ar 1 ****1 -0.0562 21 C17 8.0521 2.5935 -0.6144 C.2 1 ****1 0.2443 22 O2 9.1348 2.2916 -0.1368 O.2 1 ****1 -0.2702 23 N3 7.7882 3.8176 -1.1899 N.am 1 ****1 -0.3072 24 C18 8.7971 4.8447 -1.2285 C.3 1 ****1 0.0371 25 C19 8.5596 5.7710 -2.3889 C.ar 1 ****1 -0.0303 26 C20 7.7302 6.8918 -2.2492 C.ar 1 ****1 -0.0571 27 C21 7.4977 7.7358 -3.3353 C.ar 1 ****1 -0.0615 28 C22 8.0834 7.4620 -4.5704 C.ar 1 ****1 -0.0617 29 C23 8.8994 6.3425 -4.7232 C.ar 1 ****1 -0.0615 30 C24 9.1326 5.4967 -3.6388 C.ar 1 ****1 -0.0571 31 H 6.4047 -5.7418 5.1032 H 1 ****1 0.0633 32 H 4.7347 -3.9808 5.1502 H 1 ****1 0.0639 33 H 6.6002 -5.4460 0.9113 H 1 ****1 0.0640 34 H 2.2565 -0.7286 3.2266 H 1 ****1 0.0307 35 H 1.6988 -0.9877 1.5911 H 1 ****1 0.0307 36 H 3.0350 0.0957 1.8972 H 1 ****1 0.0307 37 H 2.8916 -0.9453 -0.2970 H 1 ****1 0.0543 38 H 3.8948 -2.0543 -1.2357 H 1 ****1 0.0543 39 H 3.6005 1.2922 -0.4153 H 1 ****1 0.0621 40 H 5.3371 2.9854 -0.5021 H 1 ****1 0.0625 41 H 8.2611 -0.0254 -0.7718 H 1 ****1 0.0625 42 H 6.5257 -1.7110 -0.7371 H 1 ****1 0.0621 43 H 6.9008 3.9918 -1.5788 H 1 ****1 0.1493 44 H 9.7597 4.3894 -1.3324 H 1 ****1 0.0512 45 H 8.7526 5.4086 -0.3202 H 1 ****1 0.0512 46 H 7.2892 7.0938 -1.3383 H 1 ****1 0.0621 47 H 6.8917 8.5637 -3.2243 H 1 ****1 0.0618 48 H 7.9125 8.0887 -5.3723 H 1 ****1 0.0618 49 H 9.3310 6.1395 -5.6383 H 1 ****1 0.0618 50 H 9.7305 4.6640 -3.7573 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 25 ar 34 2 31 1 35 3 32 1 36 6 33 1 37 11 34 1 38 11 35 1 39 11 36 1 40 14 37 1 41 14 38 1 42 16 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 26 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 30 50 1 @MOLECULE DC-LH-0000485 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.8737 -3.4515 5.0879 C.ar 1 ****1 0.0418 2 C2 3.9072 -2.6858 5.7386 C.ar 1 ****1 -0.0413 3 C3 3.0237 -1.9013 4.9912 C.ar 1 ****1 -0.0341 4 C4 3.1110 -1.8708 3.5968 C.ar 1 ****1 0.0782 5 C5 4.0753 -2.6496 2.9661 C.ar 1 ****1 0.0663 6 C6 4.9585 -3.4492 3.6988 C.ar 1 ****1 -0.0290 7 N1 2.2404 -1.0505 2.8778 N.ar 1 ****1 -0.2338 8 C7 2.4361 -0.8959 1.6058 C.ar 1 ****1 0.1101 9 N2 3.4385 -1.5314 0.8982 N.ar 1 ****1 -0.2920 10 C8 4.1674 -2.5558 1.5006 C.ar 1 ****1 0.2621 11 C9 1.4759 0.0152 0.8810 C.3 1 ****1 -0.0062 12 O1 4.8582 -3.3691 0.8908 O.2 1 ****1 -0.2669 13 Cl1 5.9859 -4.3852 6.0099 Cl 1 ****1 -0.0835 14 C10 3.7534 -1.2456 -0.5076 C.3 1 ****1 0.0528 15 C11 4.8441 -0.1934 -0.6553 C.ar 1 ****1 -0.0276 16 C12 4.5278 1.1708 -0.7409 C.ar 1 ****1 -0.0562 17 C13 5.5304 2.1438 -0.8055 C.ar 1 ****1 -0.0493 18 C14 6.8717 1.7695 -0.8202 C.ar 1 ****1 0.0367 19 C15 7.2062 0.4096 -0.7689 C.ar 1 ****1 -0.0493 20 C16 6.1985 -0.5619 -0.6809 C.ar 1 ****1 -0.0562 21 C17 7.9121 2.8443 -0.8366 C.2 1 ****1 0.2443 22 O2 7.6790 3.9398 -0.3491 O.2 1 ****1 -0.2702 23 N3 9.1020 2.5078 -1.4357 N.am 1 ****1 -0.3072 24 C18 10.1884 3.4588 -1.5253 C.3 1 ****1 0.0385 25 C19 11.5081 2.7387 -1.6507 C.ar 1 ****1 -0.0120 26 C20 12.1954 2.3880 -0.4739 C.ar 1 ****1 -0.0557 27 C21 13.4183 1.7174 -0.5290 C.ar 1 ****1 -0.0614 28 C22 13.9706 1.3784 -1.7608 C.ar 1 ****1 -0.0604 29 C23 13.2900 1.6943 -2.9363 C.ar 1 ****1 -0.0431 30 C24 12.0620 2.3619 -2.8828 C.ar 1 ****1 0.0456 31 Cl2 11.2542 2.6704 -4.3791 Cl 1 ****1 -0.0832 32 H 3.8441 -2.6982 6.7686 H 1 ****1 0.0633 33 H 2.3027 -1.3412 5.4723 H 1 ****1 0.0639 34 H 5.6628 -4.0291 3.2164 H 1 ****1 0.0640 35 H 0.7716 0.4186 1.5782 H 1 ****1 0.0307 36 H 0.9553 -0.5406 0.1293 H 1 ****1 0.0307 37 H 2.0200 0.8137 0.4214 H 1 ****1 0.0307 38 H 2.8676 -0.8930 -0.9934 H 1 ****1 0.0543 39 H 4.1105 -2.1507 -0.9527 H 1 ****1 0.0543 40 H 3.5377 1.4615 -0.7564 H 1 ****1 0.0621 41 H 5.2753 3.1431 -0.8424 H 1 ****1 0.0625 42 H 8.1970 0.1221 -0.7959 H 1 ****1 0.0625 43 H 6.4559 -1.5602 -0.6343 H 1 ****1 0.0621 44 H 9.2172 1.6046 -1.8101 H 1 ****1 0.1493 45 H 10.1999 4.0652 -0.6438 H 1 ****1 0.0512 46 H 10.0433 4.0712 -2.3907 H 1 ****1 0.0512 47 H 11.7894 2.6303 0.4434 H 1 ****1 0.0621 48 H 13.9127 1.4730 0.3432 H 1 ****1 0.0618 49 H 14.8812 0.8946 -1.8041 H 1 ****1 0.0618 50 H 13.6941 1.4344 -3.8497 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 25 ar 34 30 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 @MOLECULE DC-LH-0000486 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6497 -0.3255 3.2650 C.ar 1 ****1 0.0418 2 C2 -0.1291 -0.9747 4.3839 C.ar 1 ****1 -0.0413 3 C3 1.1269 -1.5798 4.3103 C.ar 1 ****1 -0.0341 4 C4 1.8629 -1.5401 3.1252 C.ar 1 ****1 0.0782 5 C5 1.3136 -0.9226 2.0071 C.ar 1 ****1 0.0663 6 C6 0.0602 -0.3026 2.0671 C.ar 1 ****1 -0.0290 7 N1 3.1429 -2.0881 3.1164 N.ar 1 ****1 -0.2338 8 C7 3.8428 -2.0402 2.0286 C.ar 1 ****1 0.1101 9 N2 3.3724 -1.5286 0.8349 N.ar 1 ****1 -0.2920 10 C8 2.0958 -0.9635 0.7611 C.ar 1 ****1 0.2621 11 C9 5.2426 -2.5987 2.1208 C.3 1 ****1 -0.0062 12 O1 1.5895 -0.5190 -0.2673 O.2 1 ****1 -0.2669 13 Cl1 -2.1781 0.4557 3.3719 Cl 1 ****1 -0.0835 14 C10 4.1154 -1.6340 -0.4263 C.3 1 ****1 0.0528 15 C11 5.0454 -0.4661 -0.7076 C.ar 1 ****1 -0.0276 16 C12 4.5482 0.8407 -0.8165 C.ar 1 ****1 -0.0562 17 C13 5.3920 1.9103 -1.1493 C.ar 1 ****1 -0.0493 18 C14 6.7563 1.6905 -1.3864 C.ar 1 ****1 0.0367 19 C15 7.2616 0.3957 -1.2616 C.ar 1 ****1 -0.0493 20 C16 6.4139 -0.6743 -0.9407 C.ar 1 ****1 -0.0562 21 C17 7.6370 2.8518 -1.7281 C.2 1 ****1 0.2443 22 O2 7.3468 3.9727 -1.3429 O.2 1 ****1 -0.2702 23 N3 8.7611 2.5804 -2.4990 N.am 1 ****1 -0.3072 24 C18 9.6538 3.6568 -2.8752 C.3 1 ****1 0.0374 25 C19 10.8054 3.2082 -3.7533 C.ar 1 ****1 -0.0274 26 C20 11.9937 2.7717 -3.1368 C.ar 1 ****1 -0.0568 27 C21 13.1158 2.4236 -3.8928 C.ar 1 ****1 -0.0614 28 C22 13.0643 2.4832 -5.2803 C.ar 1 ****1 -0.0615 29 C23 11.8899 2.8887 -5.9116 C.ar 1 ****1 -0.0585 30 C24 10.7552 3.2569 -5.1645 C.ar 1 ****1 -0.0458 31 C25 9.5336 3.7334 -5.9019 C.3 1 ****1 -0.0394 32 H -0.6697 -1.0077 5.2623 H 1 ****1 0.0633 33 H 1.5138 -2.0597 5.1380 H 1 ****1 0.0639 34 H -0.3325 0.1650 1.2351 H 1 ****1 0.0640 35 H 5.4235 -2.9451 3.1169 H 1 ****1 0.0307 36 H 5.9489 -1.8332 1.8756 H 1 ****1 0.0307 37 H 5.3475 -3.4135 1.4353 H 1 ****1 0.0307 38 H 3.4082 -1.6987 -1.2267 H 1 ****1 0.0543 39 H 4.7338 -2.5033 -0.3442 H 1 ****1 0.0543 40 H 3.5454 1.0181 -0.6490 H 1 ****1 0.0621 41 H 5.0064 2.8650 -1.2202 H 1 ****1 0.0625 42 H 8.2688 0.2240 -1.4068 H 1 ****1 0.0625 43 H 6.8017 -1.6285 -0.8749 H 1 ****1 0.0621 44 H 8.9500 1.6587 -2.7887 H 1 ****1 0.1493 45 H 10.0566 4.0901 -1.9836 H 1 ****1 0.0512 46 H 9.0794 4.3582 -3.4435 H 1 ****1 0.0512 47 H 12.0365 2.7077 -2.1077 H 1 ****1 0.0621 48 H 13.9828 2.1222 -3.4210 H 1 ****1 0.0618 49 H 13.8924 2.2282 -5.8409 H 1 ****1 0.0618 50 H 11.8516 2.9195 -6.9425 H 1 ****1 0.0620 51 H 9.7128 3.6881 -6.9558 H 1 ****1 0.0278 52 H 9.3179 4.7428 -5.6199 H 1 ****1 0.0278 53 H 8.7012 3.1084 -5.6544 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 25 ar 34 30 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @MOLECULE DC-LH-0000487 50 53 0 0 0 SMALL 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-0.0562 21 C17 8.0311 2.8537 -1.1323 C.2 1 ****1 0.2443 22 O2 9.2120 2.5229 -1.0757 O.2 1 ****1 -0.2702 23 N3 7.5948 4.1477 -1.2900 N.am 1 ****1 -0.3071 24 C18 8.5072 5.2583 -1.4326 C.3 1 ****1 0.0399 25 C19 8.2318 6.3206 -0.4080 C.ar 1 ****1 0.0048 26 C20 8.8654 6.2865 0.8424 C.ar 1 ****1 -0.0543 27 C21 8.6323 7.2938 1.7822 C.ar 1 ****1 -0.0613 28 C22 7.7518 8.3357 1.4897 C.ar 1 ****1 -0.0590 29 C23 7.0921 8.3617 0.2622 C.ar 1 ****1 -0.0261 30 C24 7.3316 7.3559 -0.6709 C.ar 1 ****1 0.1281 31 F1 6.6805 7.3935 -1.8425 F 1 ****1 -0.2051 32 H -1.4395 -1.5480 -5.3292 H 1 ****1 0.0633 33 H 0.6645 -2.7542 -5.2468 H 1 ****1 0.0639 34 H -0.5205 0.3004 -1.6614 H 1 ****1 0.0640 35 H 4.5667 -3.8976 -3.3761 H 1 ****1 0.0307 36 H 4.6673 -3.8934 -1.6317 H 1 ****1 0.0307 37 H 5.4342 -2.6229 -2.5540 H 1 ****1 0.0307 38 H 4.6393 -2.2497 -0.1723 H 1 ****1 0.0543 39 H 3.5345 -1.0577 0.5459 H 1 ****1 0.0543 40 H 3.8416 1.3163 0.1378 H 1 ****1 0.0621 41 H 5.4818 3.0769 -0.1537 H 1 ****1 0.0625 42 H 8.1383 0.3092 -1.8827 H 1 ****1 0.0625 43 H 6.5222 -1.4566 -1.5347 H 1 ****1 0.0621 44 H 6.6263 4.3236 -1.3062 H 1 ****1 0.1493 45 H 8.3956 5.6786 -2.4102 H 1 ****1 0.0513 46 H 9.5047 4.8987 -1.2889 H 1 ****1 0.0513 47 H 9.5083 5.5120 1.0701 H 1 ****1 0.0622 48 H 9.1127 7.2670 2.6952 H 1 ****1 0.0618 49 H 7.5895 9.0851 2.1804 H 1 ****1 0.0618 50 H 6.4293 9.1226 0.0459 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 25 ar 34 30 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 @MOLECULE DC-LH-0000488 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.0915 -7.0965 -2.3206 C.ar 1 ****1 0.0418 2 C2 6.0511 -7.6711 -1.0508 C.ar 1 ****1 -0.0413 3 C3 5.4893 -6.9618 0.0154 C.ar 1 ****1 -0.0341 4 C4 4.9690 -5.6806 -0.1806 C.ar 1 ****1 0.0782 5 C5 5.0260 -5.1224 -1.4528 C.ar 1 ****1 0.0663 6 C6 5.5820 -5.8196 -2.5317 C.ar 1 ****1 -0.0290 7 N1 4.4039 -5.0041 0.9017 N.ar 1 ****1 -0.2338 8 C7 4.0028 -3.7825 0.7387 C.ar 1 ****1 0.1101 9 N2 4.0948 -3.0987 -0.4580 N.ar 1 ****1 -0.2920 10 C8 4.5114 -3.7556 -1.6162 C.ar 1 ****1 0.2621 11 C9 3.3949 -3.1002 1.9421 C.3 1 ****1 -0.0062 12 O1 4.4839 -3.2652 -2.7426 O.2 1 ****1 -0.2669 13 Cl1 6.7816 -7.9692 -3.6319 Cl 1 ****1 -0.0835 14 C10 3.7516 -1.6808 -0.6024 C.3 1 ****1 0.0528 15 C11 4.9358 -0.7488 -0.4006 C.ar 1 ****1 -0.0276 16 C12 4.9370 0.2072 0.6271 C.ar 1 ****1 -0.0562 17 C13 5.9898 1.1291 0.7486 C.ar 1 ****1 -0.0493 18 C14 7.0567 1.1080 -0.1609 C.ar 1 ****1 0.0367 19 C15 7.0788 0.1317 -1.1567 C.ar 1 ****1 -0.0493 20 C16 6.0266 -0.7771 -1.2820 C.ar 1 ****1 -0.0562 21 C17 8.1495 2.1252 -0.0546 C.2 1 ****1 0.2443 22 O2 8.3991 2.6626 1.0125 O.2 1 ****1 -0.2702 23 N3 8.8094 2.4183 -1.2347 N.am 1 ****1 -0.3072 24 C18 9.8653 3.4043 -1.2967 C.3 1 ****1 0.0371 25 C19 10.4120 3.5473 -2.6989 C.ar 1 ****1 -0.0303 26 C20 9.5916 3.9780 -3.7530 C.ar 1 ****1 -0.0568 27 C21 10.1014 4.1113 -5.0497 C.ar 1 ****1 -0.0585 28 C22 11.4416 3.8160 -5.3197 C.ar 1 ****1 -0.0504 29 C23 12.2690 3.4105 -4.2670 C.ar 1 ****1 -0.0585 30 C24 11.7584 3.2714 -2.9719 C.ar 1 ****1 -0.0568 31 C25 12.0042 3.9699 -6.7026 C.3 1 ****1 -0.0397 32 H 6.4346 -8.6169 -0.8983 H 1 ****1 0.0633 33 H 5.4590 -7.3885 0.9546 H 1 ****1 0.0639 34 H 5.6134 -5.3922 -3.4705 H 1 ****1 0.0640 35 H 3.4042 -3.7715 2.7752 H 1 ****1 0.0307 36 H 2.3862 -2.8198 1.7213 H 1 ****1 0.0307 37 H 3.9637 -2.2263 2.1818 H 1 ****1 0.0307 38 H 3.0018 -1.4380 0.1213 H 1 ****1 0.0543 39 H 3.4065 -1.5401 -1.6054 H 1 ****1 0.0543 40 H 4.1557 0.2332 1.3008 H 1 ****1 0.0621 41 H 5.9780 1.8249 1.5107 H 1 ****1 0.0625 42 H 7.8793 0.0807 -1.8061 H 1 ****1 0.0625 43 H 6.0517 -1.4816 -2.0357 H 1 ****1 0.0621 44 H 8.5524 1.9414 -2.0567 H 1 ****1 0.1493 45 H 10.6584 3.1051 -0.6437 H 1 ****1 0.0512 46 H 9.4595 4.3482 -0.9979 H 1 ****1 0.0512 47 H 8.6004 4.1992 -3.5699 H 1 ****1 0.0621 48 H 9.4837 4.4300 -5.8125 H 1 ****1 0.0620 49 H 13.2655 3.2122 -4.4475 H 1 ****1 0.0620 50 H 12.3806 2.9620 -2.2089 H 1 ****1 0.0621 51 H 11.2292 4.2844 -7.3700 H 1 ****1 0.0278 52 H 12.4005 3.0325 -7.0328 H 1 ****1 0.0278 53 H 12.7839 4.7026 -6.6909 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 28 31 1 33 29 30 ar 34 30 25 ar 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @MOLECULE DC-LH-0000489 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0771 1.8335 -2.2399 C.ar 1 ****1 0.0418 2 C2 -0.9266 1.6117 -3.6082 C.ar 1 ****1 -0.0413 3 C3 0.0730 0.7490 -4.0618 C.ar 1 ****1 -0.0341 4 C4 0.9253 0.1133 -3.1555 C.ar 1 ****1 0.0782 5 C5 0.7709 0.3537 -1.7947 C.ar 1 ****1 0.0663 6 C6 -0.2334 1.2078 -1.3242 C.ar 1 ****1 -0.0290 7 N1 1.8964 -0.7541 -3.6483 N.ar 1 ****1 -0.2338 8 C7 2.7293 -1.3040 -2.8235 C.ar 1 ****1 0.1101 9 N2 2.7269 -1.0782 -1.4604 N.ar 1 ****1 -0.2920 10 C8 1.7182 -0.3062 -0.8768 C.ar 1 ****1 0.2621 11 C9 3.7370 -2.2449 -3.4378 C.3 1 ****1 -0.0062 12 O1 1.5758 -0.1522 0.3344 O.2 1 ****1 -0.2669 13 Cl1 -2.3108 2.8946 -1.6829 Cl 1 ****1 -0.0835 14 C10 3.7402 -1.6269 -0.5462 C.3 1 ****1 0.0528 15 C11 4.9273 -0.6948 -0.3608 C.ar 1 ****1 -0.0276 16 C12 4.9205 0.2836 0.6437 C.ar 1 ****1 -0.0562 17 C13 5.9816 1.1902 0.7702 C.ar 1 ****1 -0.0493 18 C14 7.0706 1.1399 -0.1159 C.ar 1 ****1 0.0367 19 C15 7.1090 0.1317 -1.0804 C.ar 1 ****1 -0.0493 20 C16 6.0530 -0.7774 -1.1949 C.ar 1 ****1 -0.0562 21 C17 8.2038 2.1134 -0.0334 C.2 1 ****1 0.2443 22 O2 9.3304 1.8104 -0.4264 O.2 1 ****1 -0.2702 23 N3 7.8768 3.3536 0.4609 N.am 1 ****1 -0.3072 24 C18 8.8499 4.4168 0.6122 C.3 1 ****1 0.0371 25 C19 8.2515 5.6747 1.2097 C.ar 1 ****1 -0.0301 26 C20 7.1902 5.6200 2.1334 C.ar 1 ****1 -0.0544 27 C21 6.6525 6.7869 2.6784 C.ar 1 ****1 -0.0261 28 C22 7.1939 8.0162 2.3322 C.ar 1 ****1 0.1234 29 C23 8.2626 8.1000 1.4486 C.ar 1 ****1 -0.0261 30 C24 8.7920 6.9322 0.8889 C.ar 1 ****1 -0.0544 31 F1 6.6830 9.1345 2.8637 F 1 ****1 -0.2055 32 H -1.5506 2.0827 -4.2818 H 1 ****1 0.0633 33 H 0.1831 0.5796 -5.0739 H 1 ****1 0.0639 34 H -0.3476 1.3721 -0.3118 H 1 ****1 0.0640 35 H 3.5835 -2.2907 -4.4957 H 1 ****1 0.0307 36 H 3.6159 -3.2213 -3.0172 H 1 ****1 0.0307 37 H 4.7259 -1.8897 -3.2358 H 1 ****1 0.0307 38 H 4.0927 -2.5558 -0.9433 H 1 ****1 0.0543 39 H 3.2776 -1.7562 0.4099 H 1 ****1 0.0543 40 H 4.1242 0.3366 1.2979 H 1 ****1 0.0621 41 H 5.9629 1.8996 1.5195 H 1 ****1 0.0625 42 H 7.9214 0.0569 -1.7124 H 1 ****1 0.0625 43 H 6.1022 -1.5233 -1.9063 H 1 ****1 0.0621 44 H 6.9437 3.5266 0.7226 H 1 ****1 0.1493 45 H 9.2521 4.6527 -0.3508 H 1 ****1 0.0512 46 H 9.6080 4.0689 1.2825 H 1 ****1 0.0512 47 H 6.8045 4.7040 2.4113 H 1 ****1 0.0622 48 H 5.8575 6.7356 3.3344 H 1 ****1 0.0646 49 H 8.6641 9.0193 1.2062 H 1 ****1 0.0646 50 H 9.5872 6.9946 0.2340 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 28 31 1 33 29 30 ar 34 30 25 ar 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 30 50 1 @MOLECULE DC-LH-0000490 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9039 1.5482 -2.7762 C.ar 1 ****1 0.0418 2 C2 -0.7155 1.2078 -4.1152 C.ar 1 ****1 -0.0413 3 C3 0.2939 0.3074 -4.4651 C.ar 1 ****1 -0.0341 4 C4 1.1139 -0.2541 -3.4831 C.ar 1 ****1 0.0782 5 C5 0.9014 0.0837 -2.1512 C.ar 1 ****1 0.0663 6 C6 -0.1022 0.9877 -1.7850 C.ar 1 ****1 -0.0290 7 N1 2.1234 -1.1329 -3.8716 N.ar 1 ****1 -0.2338 8 C7 2.9390 -1.5910 -2.9753 C.ar 1 ****1 0.1101 9 N2 2.8602 -1.2800 -1.6318 N.ar 1 ****1 -0.2920 10 C8 1.7834 -0.5346 -1.1461 C.ar 1 ****1 0.2621 11 C9 4.0200 -2.5183 -3.4757 C.3 1 ****1 -0.0062 12 O1 1.5243 -0.3841 0.0454 O.2 1 ****1 -0.2669 13 Cl1 -2.1335 2.6724 -2.3489 Cl 1 ****1 -0.0835 14 C10 3.8352 -1.7372 -0.6334 C.3 1 ****1 0.0528 15 C11 4.9672 -0.7461 -0.4267 C.ar 1 ****1 -0.0276 16 C12 4.8537 0.2665 0.5366 C.ar 1 ****1 -0.0562 17 C13 5.8716 1.2091 0.7060 C.ar 1 ****1 -0.0493 18 C14 7.0238 1.1578 -0.0959 C.ar 1 ****1 0.0367 19 C15 7.1446 0.1519 -1.0546 C.ar 1 ****1 -0.0493 20 C16 6.1357 -0.8025 -1.2022 C.ar 1 ****1 -0.0562 21 C17 8.1280 2.1599 0.0355 C.2 1 ****1 0.2443 22 O2 8.8172 2.4547 -0.9255 O.2 1 ****1 -0.2702 23 N3 8.3011 2.6548 1.3121 N.am 1 ****1 -0.3072 24 C18 9.3442 3.6015 1.6390 C.3 1 ****1 0.0371 25 C19 10.3155 3.0603 2.6630 C.ar 1 ****1 -0.0302 26 C20 10.9320 3.9353 3.5718 C.ar 1 ****1 -0.0557 27 C21 11.8698 3.4604 4.4939 C.ar 1 ****1 -0.0431 28 C22 12.2007 2.1076 4.5121 C.ar 1 ****1 0.0410 29 C23 11.6082 1.2269 3.6120 C.ar 1 ****1 -0.0431 30 C24 10.6791 1.7036 2.6847 C.ar 1 ****1 -0.0557 31 Cl2 13.3568 1.5222 5.6436 Cl 1 ****1 -0.0835 32 H -1.3189 1.6191 -4.8444 H 1 ****1 0.0633 33 H 0.4347 0.0554 -5.4558 H 1 ****1 0.0639 34 H -0.2462 1.2356 -0.7936 H 1 ****1 0.0640 35 H 3.9231 -2.6407 -4.5343 H 1 ****1 0.0307 36 H 3.9235 -3.4701 -2.9963 H 1 ****1 0.0307 37 H 4.9795 -2.1016 -3.2512 H 1 ****1 0.0307 38 H 4.2498 -2.6679 -0.9602 H 1 ****1 0.0543 39 H 3.3204 -1.8406 0.2990 H 1 ****1 0.0543 40 H 4.0089 0.3163 1.1273 H 1 ****1 0.0621 41 H 5.7765 1.9454 1.4228 H 1 ****1 0.0625 42 H 7.9819 0.1128 -1.6567 H 1 ****1 0.0625 43 H 6.2512 -1.5612 -1.8922 H 1 ****1 0.0621 44 H 7.6932 2.3527 2.0252 H 1 ****1 0.1493 45 H 8.8921 4.4890 2.0301 H 1 ****1 0.0512 46 H 9.8938 3.8026 0.7433 H 1 ****1 0.0512 47 H 10.6907 4.9386 3.5591 H 1 ****1 0.0621 48 H 12.3159 4.1109 5.1595 H 1 ****1 0.0632 49 H 11.8546 0.2250 3.6297 H 1 ****1 0.0632 50 H 10.2546 1.0512 2.0071 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 28 31 1 33 29 30 ar 34 30 25 ar 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 30 50 1 @MOLECULE DC-LH-0000491 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1750 0.9374 -4.6178 C.ar 1 ****1 0.0418 2 C2 0.3569 0.2921 -5.7336 C.ar 1 ****1 -0.0413 3 C3 1.3913 -0.6317 -5.5706 C.ar 1 ****1 -0.0341 4 C4 1.8987 -0.9096 -4.2996 C.ar 1 ****1 0.0782 5 C5 1.3668 -0.2471 -3.1988 C.ar 1 ****1 0.0663 6 C6 0.3246 0.6753 -3.3447 C.ar 1 ****1 -0.0290 7 N1 2.9113 -1.8582 -4.1766 N.ar 1 ****1 -0.2338 8 C7 3.4273 -2.0812 -3.0103 C.ar 1 ****1 0.1101 9 N2 3.0390 -1.4223 -1.8588 N.ar 1 ****1 -0.2920 10 C8 1.9601 -0.5351 -1.8818 C.ar 1 ****1 0.2621 11 C9 4.4970 -3.1449 -2.9524 C.3 1 ****1 -0.0062 12 O1 1.4883 0.0103 -0.8864 O.2 1 ****1 -0.2669 13 Cl1 -1.4542 2.0689 -4.8199 Cl 1 ****1 -0.0835 14 C10 3.7372 -1.5574 -0.5727 C.3 1 ****1 0.0528 15 C11 4.8140 -0.4959 -0.4169 C.ar 1 ****1 -0.0276 16 C12 4.5123 0.7570 0.1408 C.ar 1 ****1 -0.0562 17 C13 5.4696 1.7797 0.1664 C.ar 1 ****1 -0.0493 18 C14 6.7379 1.5607 -0.3812 C.ar 1 ****1 0.0367 19 C15 7.0597 0.3007 -0.8892 C.ar 1 ****1 -0.0493 20 C16 6.1123 -0.7211 -0.8891 C.ar 1 ****1 -0.0562 21 C17 7.7928 2.6056 -0.4341 C.2 1 ****1 0.2443 22 O2 8.9740 2.2783 -0.4299 O.2 1 ****1 -0.2702 23 N3 7.3659 3.9083 -0.5357 N.am 1 ****1 -0.3072 24 C18 8.3061 5.0044 -0.5765 C.3 1 ****1 0.0371 25 C19 8.0684 5.9240 0.5876 C.ar 1 ****1 -0.0301 26 C20 8.7501 5.7407 1.7984 C.ar 1 ****1 -0.0536 27 C21 8.4865 6.5763 2.8877 C.ar 1 ****1 -0.0196 28 C22 7.5352 7.5924 2.7852 C.ar 1 ****1 0.1201 29 C23 6.8510 7.7702 1.5812 C.ar 1 ****1 -0.0196 30 C24 7.1133 6.9405 0.4918 C.ar 1 ****1 -0.0536 31 O3 7.3497 8.3431 3.9151 O.3 1 ****1 -0.4951 32 C25 6.3762 9.3775 3.8204 C.3 1 ****1 0.0788 33 H -0.0121 0.4963 -6.6755 H 1 ****1 0.0633 34 H 1.7836 -1.1125 -6.3952 H 1 ****1 0.0639 35 H -0.0686 1.1549 -2.5197 H 1 ****1 0.0640 36 H 4.6617 -3.5389 -3.9335 H 1 ****1 0.0307 37 H 4.1820 -3.9324 -2.3000 H 1 ****1 0.0307 38 H 5.4055 -2.7174 -2.5826 H 1 ****1 0.0307 39 H 4.1912 -2.5249 -0.5220 H 1 ****1 0.0543 40 H 3.0234 -1.4335 0.2147 H 1 ****1 0.0543 41 H 3.5744 0.9266 0.5365 H 1 ****1 0.0621 42 H 5.2395 2.6928 0.5886 H 1 ****1 0.0625 43 H 8.0040 0.1252 -1.2666 H 1 ****1 0.0625 44 H 6.3712 -1.6558 -1.2416 H 1 ****1 0.0621 45 H 6.4009 4.0979 -0.5814 H 1 ****1 0.1493 46 H 8.1788 5.5475 -1.4896 H 1 ****1 0.0512 47 H 9.3020 4.6171 -0.5225 H 1 ****1 0.0512 48 H 9.4490 4.9864 1.8861 H 1 ****1 0.0622 49 H 8.9986 6.4410 3.7734 H 1 ****1 0.0654 50 H 6.1471 8.5201 1.4970 H 1 ****1 0.0654 51 H 6.5985 7.0777 -0.3920 H 1 ****1 0.0622 52 H 6.3148 9.8961 4.7543 H 1 ****1 0.0660 53 H 5.4235 8.9503 3.5863 H 1 ****1 0.0660 54 H 6.6585 10.0636 3.0493 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 28 31 1 33 29 30 ar 34 30 25 ar 35 31 32 1 36 2 33 1 37 3 34 1 38 6 35 1 39 11 36 1 40 11 37 1 41 11 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 19 43 1 47 20 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 27 49 1 53 29 50 1 54 30 51 1 55 32 52 1 56 32 53 1 57 32 54 1 @MOLECULE DC-LH-0000492 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6763 -1.5881 6.9978 C.ar 1 ****1 0.0418 2 C2 0.6161 -0.7040 6.8041 C.ar 1 ****1 -0.0413 3 C3 0.3389 -0.2283 5.5196 C.ar 1 ****1 -0.0341 4 C4 1.1161 -0.6319 4.4292 C.ar 1 ****1 0.0782 5 C5 2.1628 -1.5230 4.6381 C.ar 1 ****1 0.0663 6 C6 2.4526 -2.0071 5.9197 C.ar 1 ****1 -0.0290 7 N1 0.8177 -0.1269 3.1649 N.ar 1 ****1 -0.2338 8 C7 1.5465 -0.4805 2.1537 C.ar 1 ****1 0.1101 9 N2 2.6199 -1.3481 2.2383 N.ar 1 ****1 -0.2920 10 C8 2.9456 -1.9425 3.4607 C.ar 1 ****1 0.2621 11 C9 1.1650 0.1154 0.8204 C.3 1 ****1 -0.0062 12 O1 3.8155 -2.7996 3.6053 O.2 1 ****1 -0.2669 13 Cl1 2.0285 -2.1613 8.5809 Cl 1 ****1 -0.0835 14 C10 3.4003 -1.7870 1.0693 C.3 1 ****1 0.0528 15 C11 4.6848 -1.0042 0.8477 C.ar 1 ****1 -0.0276 16 C12 4.7209 0.1530 0.0544 C.ar 1 ****1 -0.0562 17 C13 5.9046 0.8914 -0.0966 C.ar 1 ****1 -0.0493 18 C14 7.0795 0.4848 0.5452 C.ar 1 ****1 0.0367 19 C15 7.0721 -0.7165 1.2657 C.ar 1 ****1 -0.0493 20 C16 5.8859 -1.4429 1.4238 C.ar 1 ****1 -0.0562 21 C17 8.3111 1.3546 0.4736 C.2 1 ****1 0.2443 22 O2 8.4820 2.1174 -0.4678 O.2 1 ****1 -0.2702 23 N3 9.1622 1.2530 1.5640 N.am 1 ****1 -0.3072 24 C18 10.3095 2.1254 1.6986 C.3 1 ****1 0.0372 25 C19 11.1171 1.8716 2.9525 C.ar 1 ****1 -0.0289 26 C20 12.1470 0.9166 2.9649 C.ar 1 ****1 -0.0570 27 C21 12.9638 0.7539 4.0912 C.ar 1 ****1 -0.0601 28 C22 12.7402 1.5170 5.2359 C.ar 1 ****1 -0.0434 29 C23 11.6900 2.4309 5.2531 C.ar 1 ****1 0.0413 30 C24 10.8849 2.6142 4.1232 C.ar 1 ****1 -0.0387 31 Cl2 11.3879 3.3466 6.6800 Cl 1 ****1 -0.0835 32 H 0.0390 -0.4025 7.6048 H 1 ****1 0.0633 33 H -0.4456 0.4262 5.3745 H 1 ****1 0.0639 34 H 3.2328 -2.6670 6.0639 H 1 ****1 0.0640 35 H 0.3183 0.7574 0.9458 H 1 ****1 0.0307 36 H 0.9191 -0.6696 0.1361 H 1 ****1 0.0307 37 H 1.9872 0.6808 0.4340 H 1 ****1 0.0307 38 H 2.7882 -1.6810 0.1982 H 1 ****1 0.0543 39 H 3.6865 -2.8014 1.2540 H 1 ****1 0.0543 40 H 3.8628 0.4660 -0.4259 H 1 ****1 0.0621 41 H 5.9086 1.7395 -0.6846 H 1 ****1 0.0625 42 H 7.9478 -1.0687 1.6830 H 1 ****1 0.0625 43 H 5.8954 -2.3162 1.9737 H 1 ****1 0.0621 44 H 8.9833 0.5770 2.2571 H 1 ****1 0.1493 45 H 9.9646 3.1381 1.7172 H 1 ****1 0.0512 46 H 10.9523 1.9308 0.8656 H 1 ****1 0.0512 47 H 12.3040 0.3267 2.1328 H 1 ****1 0.0621 48 H 13.7336 0.0668 4.0733 H 1 ****1 0.0618 49 H 13.3474 1.4056 6.0629 H 1 ****1 0.0632 50 H 10.1144 3.3002 4.1497 H 1 ****1 0.0635 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 29 31 1 34 30 25 ar 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 30 50 1 @MOLECULE DC-LH-0000493 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.6869 -4.8624 4.3197 C.ar 1 ****1 0.0418 2 C2 4.8728 -4.2313 5.2600 C.ar 1 ****1 -0.0413 3 C3 3.9216 -3.2977 4.8398 C.ar 1 ****1 -0.0341 4 C4 3.7890 -2.9831 3.4859 C.ar 1 ****1 0.0782 5 C5 4.6168 -3.6159 2.5639 C.ar 1 ****1 0.0663 6 C6 5.5630 -4.5645 2.9663 C.ar 1 ****1 -0.0290 7 N1 2.8361 -2.0386 3.1025 N.ar 1 ****1 -0.2338 8 C7 2.8087 -1.6451 1.8690 C.ar 1 ****1 0.1101 9 N2 3.6629 -2.1216 0.8933 N.ar 1 ****1 -0.2920 10 C8 4.5069 -3.1998 1.1577 C.ar 1 ****1 0.2621 11 C9 1.7594 -0.6188 1.5126 C.3 1 ****1 -0.0062 12 O1 5.1563 -3.8001 0.3035 O.2 1 ****1 -0.2669 13 Cl1 6.8663 -6.0003 4.8403 Cl 1 ****1 -0.0835 14 C10 3.7760 -1.5307 -0.4422 C.3 1 ****1 0.0528 15 C11 4.8537 -0.4587 -0.4954 C.ar 1 ****1 -0.0276 16 C12 4.5508 0.8755 -0.1956 C.ar 1 ****1 -0.0562 17 C13 5.5329 1.8671 -0.2212 C.ar 1 ****1 -0.0493 18 C14 6.8526 1.5458 -0.5407 C.ar 1 ****1 0.0367 19 C15 7.1671 0.2195 -0.8653 C.ar 1 ****1 -0.0493 20 C16 6.1779 -0.7766 -0.8316 C.ar 1 ****1 -0.0562 21 C17 7.9393 2.5776 -0.5430 C.2 1 ****1 0.2443 22 O2 8.9356 2.4254 -1.2230 O.2 1 ****1 -0.2702 23 N3 7.7307 3.6672 0.2875 N.am 1 ****1 -0.3072 24 C18 8.7294 4.6941 0.4842 C.3 1 ****1 0.0371 25 C19 8.0822 5.9726 0.9600 C.ar 1 ****1 -0.0301 26 C20 7.5828 6.8944 0.0306 C.ar 1 ****1 -0.0571 27 C21 6.9925 8.0839 0.4591 C.ar 1 ****1 -0.0612 28 C22 6.8812 8.3614 1.8213 C.ar 1 ****1 -0.0588 29 C23 7.3479 7.4443 2.7688 C.ar 1 ****1 -0.0501 30 C24 7.9439 6.2510 2.3301 C.ar 1 ****1 -0.0542 31 C25 7.2495 7.7420 4.2369 C.3 1 ****1 -0.0397 32 H 4.9725 -4.4531 6.2629 H 1 ****1 0.0633 33 H 3.3130 -2.8377 5.5348 H 1 ****1 0.0639 34 H 6.1603 -5.0364 2.2695 H 1 ****1 0.0640 35 H 1.1944 -0.3683 2.3860 H 1 ****1 0.0307 36 H 1.1050 -1.0216 0.7679 H 1 ****1 0.0307 37 H 2.2353 0.2604 1.1314 H 1 ****1 0.0307 38 H 2.8371 -1.0915 -0.7074 H 1 ****1 0.0543 39 H 4.0445 -2.3069 -1.1280 H 1 ****1 0.0543 40 H 3.5813 1.1307 0.0493 H 1 ****1 0.0621 41 H 5.2814 2.8438 -0.0026 H 1 ****1 0.0625 42 H 8.1332 -0.0273 -1.1313 H 1 ****1 0.0625 43 H 6.4277 -1.7523 -1.0565 H 1 ****1 0.0621 44 H 6.8710 3.7450 0.7608 H 1 ****1 0.1493 45 H 9.2339 4.8774 -0.4414 H 1 ****1 0.0512 46 H 9.4278 4.3622 1.2238 H 1 ****1 0.0512 47 H 7.6521 6.6920 -0.9790 H 1 ****1 0.0621 48 H 6.6370 8.7606 -0.2343 H 1 ****1 0.0618 49 H 6.4527 9.2475 2.1317 H 1 ****1 0.0620 50 H 8.2855 5.5682 3.0244 H 1 ****1 0.0623 51 H 6.7694 8.6878 4.3777 H 1 ****1 0.0278 52 H 8.2313 7.7737 4.6610 H 1 ****1 0.0278 53 H 6.6776 6.9765 4.7185 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 am 26 23 24 1 27 24 25 1 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 29 31 1 34 30 25 ar 35 2 32 1 36 3 33 1 37 6 34 1 38 11 35 1 39 11 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 30 50 1 54 31 51 1 55 31 52 1 56 31 53 1 @MOLECULE DC-LH-0000494 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1470 -0.7746 0.1815 C.ar 1 ****1 -0.0496 2 C2 -3.5170 0.5492 -0.0815 C.ar 1 ****1 -0.0568 3 C3 -2.5415 1.5255 -0.3081 C.ar 1 ****1 -0.0353 4 C4 -1.1850 1.1989 -0.2769 C.ar 1 ****1 0.0782 5 C5 -0.8202 -0.1167 -0.0235 C.ar 1 ****1 0.0651 6 C6 -1.7865 -1.1038 0.2139 C.ar 1 ****1 -0.0444 7 N1 -0.2420 2.2042 -0.4994 N.ar 1 ****1 -0.2338 8 C7 1.0170 1.9032 -0.4553 C.ar 1 ****1 0.1101 9 N2 1.4975 0.6285 -0.2212 N.ar 1 ****1 -0.2920 10 C8 0.6159 -0.4358 -0.0280 C.ar 1 ****1 0.2621 11 C9 1.9899 3.0324 -0.6990 C.3 1 ****1 -0.0062 12 O1 0.9631 -1.6076 0.1223 O.2 1 ****1 -0.2669 13 C10 -4.1817 -1.8282 0.4440 C.3 1 ****1 -0.0397 14 C11 2.9295 0.3064 -0.1972 C.3 1 ****1 0.0528 15 C12 3.5500 0.4613 1.1773 C.ar 1 ****1 -0.0276 16 C13 3.1686 -0.3789 2.2327 C.ar 1 ****1 -0.0566 17 C14 3.7066 -0.2147 3.5103 C.ar 1 ****1 -0.0585 18 C15 4.6533 0.7827 3.7579 C.ar 1 ****1 -0.0504 19 C16 5.0612 1.6058 2.7039 C.ar 1 ****1 -0.0585 20 C17 4.5230 1.4400 1.4238 C.ar 1 ****1 -0.0566 21 C18 5.1700 0.9938 5.1495 C.3 1 ****1 -0.0397 22 H -4.5160 0.8067 -0.1083 H 1 ****1 0.0621 23 H -2.8279 2.4981 -0.5006 H 1 ****1 0.0639 24 H -1.4951 -2.0736 0.4127 H 1 ****1 0.0628 25 H 1.4484 3.9410 -0.8607 H 1 ****1 0.0307 26 H 2.5829 2.8123 -1.5620 H 1 ****1 0.0307 27 H 2.6275 3.1440 0.1529 H 1 ****1 0.0307 28 H -5.1575 -1.3943 0.3772 H 1 ****1 0.0278 29 H -4.0378 -2.2332 1.4239 H 1 ****1 0.0278 30 H -4.0880 -2.6088 -0.2818 H 1 ****1 0.0278 31 H 3.4370 0.9597 -0.8758 H 1 ****1 0.0543 32 H 3.0306 -0.7208 -0.4794 H 1 ****1 0.0543 33 H 2.4807 -1.1292 2.0628 H 1 ****1 0.0621 34 H 3.4029 -0.8345 4.2775 H 1 ****1 0.0620 35 H 5.7651 2.3416 2.8718 H 1 ****1 0.0620 36 H 4.8456 2.0447 0.6523 H 1 ****1 0.0621 37 H 4.7397 0.2650 5.8041 H 1 ****1 0.0278 38 H 4.9039 1.9748 5.4837 H 1 ****1 0.0278 39 H 6.2352 0.8923 5.1536 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 @MOLECULE DC-LH-0000495 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6585 -0.9071 0.0773 C.ar 1 ****1 -0.0496 2 C2 -2.8242 0.4754 -0.0655 C.ar 1 ****1 -0.0568 3 C3 -1.7149 1.3062 -0.2600 C.ar 1 ****1 -0.0353 4 C4 -0.4251 0.7748 -0.3030 C.ar 1 ****1 0.0782 5 C5 -0.2632 -0.5943 -0.1343 C.ar 1 ****1 0.0651 6 C6 -1.3647 -1.4394 0.0520 C.ar 1 ****1 -0.0444 7 N1 0.6568 1.6298 -0.5292 N.ar 1 ****1 -0.2338 8 C7 1.8558 1.1398 -0.5081 C.ar 1 ****1 0.1101 9 N2 2.1394 -0.1918 -0.2705 N.ar 1 ****1 -0.2920 10 C8 1.1087 -1.1221 -0.1421 C.ar 1 ****1 0.2621 11 C9 2.9894 2.0975 -0.7907 C.3 1 ****1 -0.0062 12 O1 1.2807 -2.3366 -0.0363 O.2 1 ****1 -0.2669 13 C10 -3.8363 -1.8135 0.2784 C.3 1 ****1 -0.0397 14 C11 3.5046 -0.7153 -0.1770 C.3 1 ****1 0.0528 15 C12 4.0718 -0.6740 1.2322 C.ar 1 ****1 -0.0274 16 C13 5.2178 0.0877 1.5165 C.ar 1 ****1 -0.0542 17 C14 5.7717 0.0882 2.7994 C.ar 1 ****1 -0.0261 18 C15 5.1856 -0.6733 3.8023 C.ar 1 ****1 0.1234 19 C16 4.0546 -1.4357 3.5474 C.ar 1 ****1 -0.0261 20 C17 3.5011 -1.4393 2.2651 C.ar 1 ****1 -0.0542 21 F1 5.7255 -0.6799 5.0280 F 1 ****1 -0.2055 22 H -3.7707 0.8848 -0.0271 H 1 ****1 0.0621 23 H -1.8522 2.3228 -0.3729 H 1 ****1 0.0639 24 H -1.2220 -2.4546 0.1707 H 1 ****1 0.0628 25 H 2.5953 3.0794 -0.9504 H 1 ****1 0.0307 26 H 3.5165 1.7781 -1.6653 H 1 ****1 0.0307 27 H 3.6592 2.1134 0.0436 H 1 ****1 0.0307 28 H -4.7368 -1.2356 0.2695 H 1 ****1 0.0278 29 H -3.7438 -2.3152 1.2190 H 1 ****1 0.0278 30 H -3.8686 -2.5365 -0.5097 H 1 ****1 0.0278 31 H 4.1359 -0.1316 -0.8139 H 1 ****1 0.0543 32 H 3.4698 -1.7428 -0.4735 H 1 ****1 0.0543 33 H 5.6545 0.6521 0.7709 H 1 ****1 0.0622 34 H 6.6124 0.6519 3.0008 H 1 ****1 0.0646 35 H 3.6255 -1.9963 4.3001 H 1 ****1 0.0646 36 H 2.6631 -2.0103 2.0732 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 @MOLECULE DC-LH-0000496 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6659 -0.8779 0.0592 C.ar 1 ****1 -0.0496 2 C2 -2.8012 0.5074 -0.0874 C.ar 1 ****1 -0.0568 3 C3 -1.6725 1.3146 -0.2718 C.ar 1 ****1 -0.0353 4 C4 -0.3934 0.7556 -0.3025 C.ar 1 ****1 0.0782 5 C5 -0.2633 -0.6168 -0.1402 C.ar 1 ****1 0.0651 6 C6 -1.3838 -1.4382 0.0389 C.ar 1 ****1 -0.0444 7 N1 0.7100 1.5895 -0.5031 N.ar 1 ****1 -0.2338 8 C7 1.8981 1.0720 -0.4688 C.ar 1 ****1 0.1101 9 N2 2.1493 -0.2683 -0.2529 N.ar 1 ****1 -0.2920 10 C8 1.0965 -1.1769 -0.1452 C.ar 1 ****1 0.2621 11 C9 3.0571 2.0102 -0.7140 C.3 1 ****1 -0.0062 12 O1 1.2402 -2.3934 -0.0518 O.2 1 ****1 -0.2669 13 C10 -3.8622 -1.7592 0.2625 C.3 1 ****1 -0.0397 14 C11 3.5025 -0.8243 -0.1499 C.3 1 ****1 0.0528 15 C12 4.0598 -0.7758 1.2631 C.ar 1 ****1 -0.0275 16 C13 3.4328 -1.4690 2.3121 C.ar 1 ****1 -0.0555 17 C14 3.9475 -1.4232 3.6107 C.ar 1 ****1 -0.0431 18 C15 5.1023 -0.6925 3.8710 C.ar 1 ****1 0.0410 19 C16 5.7532 -0.0184 2.8410 C.ar 1 ****1 -0.0431 20 C17 5.2375 -0.0642 1.5418 C.ar 1 ****1 -0.0555 21 Cl1 5.7313 -0.6253 5.4708 Cl 1 ****1 -0.0835 22 H -3.7393 0.9367 -0.0593 H 1 ****1 0.0621 23 H -1.7870 2.3338 -0.3863 H 1 ****1 0.0639 24 H -1.2638 -2.4565 0.1558 H 1 ****1 0.0628 25 H 2.6871 3.0033 -0.8610 H 1 ****1 0.0307 26 H 3.5919 1.6961 -1.5859 H 1 ****1 0.0307 27 H 3.7129 1.9954 0.1313 H 1 ****1 0.0307 28 H -4.7507 -1.1631 0.2493 H 1 ****1 0.0278 29 H -3.7815 -2.2582 1.2056 H 1 ****1 0.0278 30 H -3.9080 -2.4851 -0.5222 H 1 ****1 0.0278 31 H 4.1506 -0.2645 -0.7912 H 1 ****1 0.0543 32 H 3.4476 -1.8538 -0.4365 H 1 ****1 0.0543 33 H 2.5809 -2.0193 2.1212 H 1 ****1 0.0621 34 H 3.4724 -1.9297 4.3740 H 1 ****1 0.0632 35 H 6.6153 0.5144 3.0361 H 1 ****1 0.0632 36 H 5.7278 0.4302 0.7801 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 @MOLECULE DC-LH-0000497 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8761 -0.8780 -0.0348 C.ar 1 ****1 -0.0496 2 C2 -3.1992 0.4542 -0.3159 C.ar 1 ****1 -0.0568 3 C3 -2.1891 1.4004 -0.5103 C.ar 1 ****1 -0.0353 4 C4 -0.8448 1.0355 -0.4229 C.ar 1 ****1 0.0782 5 C5 -0.5239 -0.2871 -0.1486 C.ar 1 ****1 0.0651 6 C6 -1.5267 -1.2464 0.0489 C.ar 1 ****1 -0.0444 7 N1 0.1309 2.0134 -0.6134 N.ar 1 ****1 -0.2338 8 C7 1.3796 1.6798 -0.5402 C.ar 1 ****1 0.1101 9 N2 1.8225 0.3940 -0.2897 N.ar 1 ****1 -0.2919 10 C8 0.9052 -0.6412 -0.0899 C.ar 1 ****1 0.2621 11 C9 2.3796 2.7874 -0.7661 C.3 1 ****1 -0.0062 12 O1 1.2201 -1.8113 0.1190 O.2 1 ****1 -0.2669 13 C10 -3.9522 -1.8968 0.1984 C.3 1 ****1 -0.0397 14 C11 3.2453 0.0185 -0.3209 C.3 1 ****1 0.0540 15 C12 3.9672 0.1933 1.0094 C.ar 1 ****1 -0.0103 16 C13 3.5161 -0.5163 2.1388 C.ar 1 ****1 -0.0556 17 C14 4.1372 -0.3737 3.3819 C.ar 1 ****1 -0.0614 18 C15 5.2270 0.4770 3.5241 C.ar 1 ****1 -0.0605 19 C16 5.7217 1.1548 2.4122 C.ar 1 ****1 -0.0440 20 C17 5.1153 1.0020 1.1544 C.ar 1 ****1 0.0566 21 C18 5.7177 1.6780 0.0379 C.1 1 ****1 0.0995 22 N3 6.1862 2.2158 -0.8748 N.1 1 ****1 -0.1909 23 H -4.1889 0.7397 -0.3801 H 1 ****1 0.0621 24 H -2.4398 2.3791 -0.7206 H 1 ****1 0.0639 25 H -1.2711 -2.2245 0.2561 H 1 ****1 0.0628 26 H 1.8604 3.7060 -0.9435 H 1 ****1 0.0307 27 H 2.9874 2.5515 -1.6146 H 1 ****1 0.0307 28 H 3.0000 2.8898 0.0996 H 1 ****1 0.0307 29 H -4.9109 -1.4335 0.0928 H 1 ****1 0.0278 30 H -3.8563 -2.2972 1.1860 H 1 ****1 0.0278 31 H -3.8569 -2.6865 -0.5174 H 1 ****1 0.0278 32 H 3.7367 0.6263 -1.0517 H 1 ****1 0.0543 33 H 3.2827 -1.0247 -0.5560 H 1 ****1 0.0543 34 H 2.7105 -1.1546 2.0464 H 1 ****1 0.0621 35 H 3.7860 -0.9011 4.1964 H 1 ****1 0.0618 36 H 5.6674 0.6059 4.4485 H 1 ****1 0.0618 37 H 6.5408 1.7744 2.5134 H 1 ****1 0.0630 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 20 21 1 24 21 22 3 25 2 23 1 26 3 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 @MOLECULE DC-LH-0000498 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0721 -1.0161 -0.0172 C.ar 1 ****1 -0.0496 2 C2 -3.3799 0.3375 -0.2007 C.ar 1 ****1 -0.0568 3 C3 -2.3590 1.2755 -0.3837 C.ar 1 ****1 -0.0353 4 C4 -1.0199 0.8830 -0.3806 C.ar 1 ****1 0.0782 5 C5 -0.7170 -0.4623 -0.1988 C.ar 1 ****1 0.0651 6 C6 -1.7315 -1.4116 -0.0114 C.ar 1 ****1 -0.0444 7 N1 -0.0296 1.8501 -0.5626 N.ar 1 ****1 -0.2338 8 C7 1.2132 1.4864 -0.5552 C.ar 1 ****1 0.1101 9 N2 1.6301 0.1779 -0.3903 N.ar 1 ****1 -0.2919 10 C8 0.7015 -0.8487 -0.2217 C.ar 1 ****1 0.2621 11 C9 2.2378 2.5749 -0.7690 C.3 1 ****1 -0.0062 12 O1 0.9984 -2.0388 -0.0964 O.2 1 ****1 -0.2669 13 C10 -4.1586 -2.0270 0.2086 C.3 1 ****1 -0.0397 14 C11 3.0432 -0.2143 -0.4494 C.3 1 ****1 0.0555 15 C12 3.7635 -0.1132 0.8762 C.ar 1 ****1 0.0075 16 C13 3.3486 -0.8460 1.9985 C.ar 1 ****1 -0.0541 17 C14 4.0450 -0.7543 3.2075 C.ar 1 ****1 -0.0613 18 C15 5.1694 0.0633 3.3107 C.ar 1 ****1 -0.0590 19 C16 5.6038 0.7825 2.2005 C.ar 1 ****1 -0.0261 20 C17 4.9070 0.6830 0.9987 C.ar 1 ****1 0.1283 21 F1 5.3529 1.3776 -0.0582 F 1 ****1 -0.2051 22 H -4.3652 0.6445 -0.2009 H 1 ****1 0.0621 23 H -2.5987 2.2696 -0.5227 H 1 ****1 0.0639 24 H -1.4881 -2.4043 0.1312 H 1 ****1 0.0628 25 H 1.7408 3.5164 -0.8766 H 1 ****1 0.0307 26 H 2.8010 2.3657 -1.6544 H 1 ****1 0.0307 27 H 2.8976 2.6140 0.0724 H 1 ****1 0.0307 28 H -5.1113 -1.5416 0.1691 H 1 ****1 0.0278 29 H -4.0292 -2.4812 1.1688 H 1 ****1 0.0278 30 H -4.1096 -2.7789 -0.5511 H 1 ****1 0.0278 31 H 3.5401 0.4216 -1.1520 H 1 ****1 0.0544 32 H 3.0677 -1.2442 -0.7382 H 1 ****1 0.0544 33 H 2.5211 -1.4588 1.9309 H 1 ****1 0.0622 34 H 3.7253 -1.2942 4.0269 H 1 ****1 0.0618 35 H 5.6775 0.1352 4.2061 H 1 ****1 0.0618 36 H 6.4379 1.3864 2.2678 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 @MOLECULE DC-LH-0000499 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9603 -0.8306 -0.0281 C.ar 1 ****1 -0.0496 2 C2 -3.1228 0.4894 -0.4635 C.ar 1 ****1 -0.0568 3 C3 -2.0076 1.3003 -0.6934 C.ar 1 ****1 -0.0353 4 C4 -0.7161 0.8090 -0.4960 C.ar 1 ****1 0.0782 5 C5 -0.5541 -0.5057 -0.0779 C.ar 1 ****1 0.0651 6 C6 -1.6638 -1.3279 0.1607 C.ar 1 ****1 -0.0444 7 N1 0.3681 1.6576 -0.7222 N.ar 1 ****1 -0.2338 8 C7 1.5682 1.2029 -0.5498 C.ar 1 ****1 0.1101 9 N2 1.8539 -0.0908 -0.1518 N.ar 1 ****1 -0.2919 10 C8 0.8225 -0.9994 0.0966 C.ar 1 ****1 0.2621 11 C9 2.6954 2.1767 -0.7958 C.3 1 ****1 -0.0062 12 O1 0.9974 -2.1649 0.4431 O.2 1 ****1 -0.2669 13 C10 -4.1492 -1.7063 0.2358 C.3 1 ****1 -0.0397 14 C11 3.2285 -0.5998 -0.0253 C.3 1 ****1 0.0541 15 C12 3.8915 -0.2594 1.2964 C.ar 1 ****1 -0.0093 16 C13 3.3025 -0.7152 2.4923 C.ar 1 ****1 -0.0555 17 C14 3.8687 -0.4280 3.7364 C.ar 1 ****1 -0.0614 18 C15 5.0395 0.3173 3.8129 C.ar 1 ****1 -0.0604 19 C16 5.6586 0.7497 2.6426 C.ar 1 ****1 -0.0431 20 C17 5.1012 0.4507 1.3930 C.ar 1 ****1 0.0458 21 Cl1 5.9867 0.9755 0.0038 Cl 1 ****1 -0.0832 22 H -4.0714 0.8663 -0.6157 H 1 ****1 0.0621 23 H -2.1406 2.2727 -1.0125 H 1 ****1 0.0639 24 H -1.5260 -2.3009 0.4758 H 1 ****1 0.0628 25 H 2.2916 3.1216 -1.0943 H 1 ****1 0.0307 26 H 3.3300 1.7994 -1.5702 H 1 ****1 0.0307 27 H 3.2633 2.2993 0.1027 H 1 ****1 0.0307 28 H -5.0468 -1.1583 0.0383 H 1 ****1 0.0278 29 H -4.1409 -2.0203 1.2587 H 1 ****1 0.0278 30 H -4.1082 -2.5650 -0.4012 H 1 ****1 0.0278 31 H 3.8168 -0.1810 -0.8149 H 1 ****1 0.0543 32 H 3.1704 -1.6670 -0.0777 H 1 ****1 0.0543 33 H 2.4350 -1.2725 2.4482 H 1 ****1 0.0621 34 H 3.4175 -0.7694 4.5995 H 1 ****1 0.0618 35 H 5.4478 0.5490 4.7320 H 1 ****1 0.0618 36 H 6.5338 1.2940 2.6965 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 @MOLECULE DC-LH-0000500 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1302 -1.0278 0.1439 C.ar 1 ****1 -0.0496 2 C2 -3.4873 0.2991 -0.1203 C.ar 1 ****1 -0.0568 3 C3 -2.5097 1.2448 -0.4490 C.ar 1 ****1 -0.0353 4 C4 -1.1629 0.8845 -0.5162 C.ar 1 ****1 0.0782 5 C5 -0.8103 -0.4285 -0.2366 C.ar 1 ****1 0.0651 6 C6 -1.7777 -1.3862 0.0974 C.ar 1 ****1 -0.0444 7 N1 -0.2198 1.8474 -0.8840 N.ar 1 ****1 -0.2338 8 C7 1.0315 1.5141 -0.9279 C.ar 1 ****1 0.1101 9 N2 1.5043 0.2526 -0.6240 N.ar 1 ****1 -0.2920 10 C8 0.6160 -0.7808 -0.3140 C.ar 1 ****1 0.2621 11 C9 2.0039 2.5847 -1.3654 C.3 1 ****1 -0.0062 12 O1 0.9499 -1.9437 -0.1115 O.2 1 ****1 -0.2669 13 C10 -4.1684 -2.0554 0.4853 C.3 1 ****1 -0.0397 14 C11 2.9297 -0.0964 -0.6393 C.3 1 ****1 0.0528 15 C12 3.6129 0.0964 0.7034 C.ar 1 ****1 -0.0276 16 C13 4.6865 0.9868 0.8479 C.ar 1 ****1 -0.0563 17 C14 5.3267 1.1395 2.0842 C.ar 1 ****1 -0.0498 18 C15 4.9070 0.4060 3.2031 C.ar 1 ****1 0.0548 19 C16 3.8479 -0.4969 3.0552 C.ar 1 ****1 -0.0498 20 C17 3.2162 -0.6530 1.8208 C.ar 1 ****1 -0.0563 21 C18 5.5634 0.5692 4.5511 C.3 1 ****1 0.4174 22 F1 6.5766 1.4799 4.5589 F 1 ****1 -0.1659 23 F2 4.6862 0.9809 5.5089 F 1 ****1 -0.1659 24 F3 6.1029 -0.5924 5.0149 F 1 ****1 -0.1659 25 H -4.4785 0.5822 -0.0723 H 1 ****1 0.0621 26 H -2.7876 2.2194 -0.6439 H 1 ****1 0.0639 27 H -1.4930 -2.3553 0.3091 H 1 ****1 0.0628 28 H 1.4717 3.4925 -1.5589 H 1 ****1 0.0307 29 H 2.5055 2.2684 -2.2560 H 1 ****1 0.0307 30 H 2.7233 2.7512 -0.5909 H 1 ****1 0.0307 31 H -5.1373 -1.6015 0.4723 H 1 ****1 0.0278 32 H -3.9725 -2.4500 1.4604 H 1 ****1 0.0278 33 H -4.1359 -2.8476 -0.2332 H 1 ****1 0.0278 34 H 3.4221 0.5203 -1.3619 H 1 ****1 0.0543 35 H 2.9975 -1.1365 -0.8815 H 1 ****1 0.0543 36 H 5.0083 1.5351 0.0350 H 1 ****1 0.0621 37 H 6.1156 1.7989 2.1726 H 1 ****1 0.0623 38 H 3.5316 -1.0518 3.8657 H 1 ****1 0.0623 39 H 2.4439 -1.3313 1.7284 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 1 25 21 23 1 26 21 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 19 38 1 41 20 39 1 @MOLECULE DC-LH-0000501 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1046 -0.9690 0.2957 C.ar 1 ****1 0.0418 2 C2 -3.4861 0.3619 0.1324 C.ar 1 ****1 -0.0413 3 C3 -2.5098 1.3470 -0.0453 C.ar 1 ****1 -0.0341 4 C4 -1.1548 1.0069 -0.0735 C.ar 1 ****1 0.0782 5 C5 -0.7940 -0.3236 0.1037 C.ar 1 ****1 0.0663 6 C6 -1.7583 -1.3206 0.2944 C.ar 1 ****1 -0.0290 7 N1 -0.2120 2.0044 -0.3256 N.ar 1 ****1 -0.2338 8 C7 1.0361 1.6759 -0.4467 C.ar 1 ****1 0.1101 9 N2 1.5102 0.3875 -0.2895 N.ar 1 ****1 -0.2920 10 C8 0.6372 -0.6568 0.0260 C.ar 1 ****1 0.2621 11 C9 1.9998 2.7910 -0.7790 C.3 1 ****1 -0.0062 12 O1 0.9821 -1.8171 0.2194 O.2 1 ****1 -0.2669 13 Cl1 -4.3067 -2.1860 0.4729 Cl 1 ****1 -0.0835 14 C10 2.9144 0.0170 -0.5006 C.3 1 ****1 0.0528 15 C11 3.7968 0.1687 0.7223 C.ar 1 ****1 -0.0276 16 C12 3.5456 -0.5792 1.8811 C.ar 1 ****1 -0.0563 17 C13 4.3911 -0.4958 2.9896 C.ar 1 ****1 -0.0498 18 C14 5.5194 0.3320 2.9639 C.ar 1 ****1 0.0548 19 C15 5.7819 1.0751 1.8033 C.ar 1 ****1 -0.0498 20 C16 4.9315 0.9932 0.6943 C.ar 1 ****1 -0.0563 21 C17 6.4441 0.4218 4.1529 C.3 1 ****1 0.4174 22 F1 6.0620 -0.3572 5.2035 F 1 ****1 -0.1659 23 F2 7.7179 0.0432 3.8535 F 1 ****1 -0.1659 24 F3 6.5375 1.6888 4.6442 F 1 ****1 -0.1659 25 H -4.4854 0.6191 0.1426 H 1 ****1 0.0633 26 H -2.7923 2.3333 -0.1566 H 1 ****1 0.0639 27 H -1.4744 -2.3032 0.4323 H 1 ****1 0.0640 28 H 1.4632 3.7128 -0.8633 H 1 ****1 0.0307 29 H 2.4876 2.5761 -1.7068 H 1 ****1 0.0307 30 H 2.7311 2.8737 -0.0023 H 1 ****1 0.0307 31 H 3.3104 0.6375 -1.2771 H 1 ****1 0.0543 32 H 2.9196 -1.0232 -0.7515 H 1 ****1 0.0543 33 H 2.7228 -1.2013 1.9156 H 1 ****1 0.0621 34 H 4.1821 -1.0494 3.8351 H 1 ****1 0.0623 35 H 6.6108 1.6887 1.7666 H 1 ****1 0.0623 36 H 5.1414 1.5449 -0.1523 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 1 25 21 23 1 26 21 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 @MOLECULE DC-LH-0000502 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5851 -0.9981 0.1833 C.ar 1 ****1 0.0418 2 C2 -2.7886 0.3714 0.0188 C.ar 1 ****1 -0.0413 3 C3 -1.6953 1.2138 -0.2036 C.ar 1 ****1 -0.0341 4 C4 -0.3998 0.6946 -0.2589 C.ar 1 ****1 0.0782 5 C5 -0.2159 -0.6717 -0.0785 C.ar 1 ****1 0.0663 6 C6 -1.3000 -1.5297 0.1394 C.ar 1 ****1 -0.0290 7 N1 0.6657 1.5577 -0.5154 N.ar 1 ****1 -0.2338 8 C7 1.8732 1.0886 -0.4974 C.ar 1 ****1 0.1101 9 N2 2.1814 -0.2316 -0.2272 N.ar 1 ****1 -0.2919 10 C8 1.1645 -1.1782 -0.0995 C.ar 1 ****1 0.2621 11 C9 2.9840 2.0584 -0.8204 C.3 1 ****1 -0.0062 12 O1 1.3531 -2.3880 0.0074 O.2 1 ****1 -0.2669 13 Cl1 -3.9314 -2.0360 0.4436 Cl 1 ****1 -0.0835 14 C10 3.5606 -0.7235 -0.0852 C.3 1 ****1 0.0540 15 C11 4.0793 -0.6330 1.3476 C.ar 1 ****1 -0.0103 16 C12 3.4076 -1.3357 2.3684 C.ar 1 ****1 -0.0556 17 C13 3.8370 -1.2824 3.6958 C.ar 1 ****1 -0.0614 18 C14 4.9563 -0.5336 4.0351 C.ar 1 ****1 -0.0605 19 C15 5.6592 0.1439 3.0407 C.ar 1 ****1 -0.0440 20 C16 5.2387 0.0891 1.7005 C.ar 1 ****1 0.0566 21 C17 6.0399 0.7703 0.7226 C.1 1 ****1 0.0995 22 N3 6.6718 1.3154 -0.0820 N.1 1 ****1 -0.1909 23 H -3.7429 0.7618 0.0612 H 1 ****1 0.0633 24 H -1.8466 2.2271 -0.3279 H 1 ****1 0.0639 25 H -1.1483 -2.5426 0.2657 H 1 ****1 0.0640 26 H 2.5695 3.0281 -1.0013 H 1 ****1 0.0307 27 H 3.5058 1.7251 -1.6931 H 1 ****1 0.0307 28 H 3.6640 2.1093 0.0041 H 1 ****1 0.0307 29 H 4.1978 -0.1401 -0.7164 H 1 ****1 0.0543 30 H 3.5629 -1.7569 -0.3627 H 1 ****1 0.0543 31 H 2.5791 -1.9026 2.1290 H 1 ****1 0.0621 32 H 3.3223 -1.7998 4.4254 H 1 ****1 0.0618 33 H 5.2658 -0.4793 5.0180 H 1 ****1 0.0618 34 H 6.4973 0.6918 3.2909 H 1 ****1 0.0630 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 20 21 1 24 21 22 3 25 2 23 1 26 3 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 14 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 @MOLECULE DC-LH-0000503 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7814 -1.1148 0.1112 C.ar 1 ****1 0.0418 2 C2 -3.0695 0.2109 -0.2104 C.ar 1 ****1 -0.0413 3 C3 -2.0262 1.1052 -0.4674 C.ar 1 ****1 -0.0341 4 C4 -0.6968 0.6810 -0.4044 C.ar 1 ****1 0.0782 5 C5 -0.4305 -0.6489 -0.0998 C.ar 1 ****1 0.0663 6 C6 -1.4630 -1.5560 0.1647 C.ar 1 ****1 -0.0290 7 N1 0.3205 1.6059 -0.6385 N.ar 1 ****1 -0.2338 8 C7 1.5545 1.2260 -0.5273 C.ar 1 ****1 0.1101 9 N2 1.9379 -0.0649 -0.2135 N.ar 1 ****1 -0.2919 10 C8 0.9788 -1.0670 -0.0602 C.ar 1 ****1 0.2621 11 C9 2.6105 2.2763 -0.7721 C.3 1 ****1 -0.0062 12 O1 1.2359 -2.2571 0.0997 O.2 1 ****1 -0.2669 13 Cl1 -4.0641 -2.2097 0.4477 Cl 1 ****1 -0.0835 14 C10 3.3462 -0.4791 -0.1050 C.3 1 ****1 0.0541 15 C11 3.9170 -0.3488 1.2981 C.ar 1 ****1 -0.0093 16 C12 3.3225 -1.0733 2.3516 C.ar 1 ****1 -0.0555 17 C13 3.8226 -1.0146 3.6543 C.ar 1 ****1 -0.0614 18 C14 4.9367 -0.2347 3.9354 C.ar 1 ****1 -0.0604 19 C15 5.5580 0.4722 2.9084 C.ar 1 ****1 -0.0431 20 C16 5.0629 0.4082 1.5985 C.ar 1 ****1 0.0458 21 Cl2 5.9509 1.2718 0.3922 Cl 1 ****1 -0.0832 22 H -4.0495 0.5308 -0.2587 H 1 ****1 0.0633 23 H -2.2398 2.0863 -0.7055 H 1 ****1 0.0639 24 H -1.2493 -2.5387 0.3962 H 1 ****1 0.0640 25 H 2.1392 3.2094 -1.0004 H 1 ****1 0.0307 26 H 3.2269 1.9775 -1.5941 H 1 ****1 0.0307 27 H 3.2139 2.3866 0.1046 H 1 ****1 0.0307 28 H 3.9288 0.1299 -0.7642 H 1 ****1 0.0543 29 H 3.3870 -1.5167 -0.3633 H 1 ****1 0.0543 30 H 2.4975 -1.6614 2.1552 H 1 ****1 0.0621 31 H 3.3644 -1.5507 4.4078 H 1 ****1 0.0618 32 H 5.3019 -0.1791 4.8990 H 1 ****1 0.0618 33 H 6.3897 1.0477 3.1135 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 14 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000504 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9303 -1.0248 -0.0753 C.ar 1 ****1 0.0418 2 C2 -3.1589 0.2844 -0.4968 C.ar 1 ****1 -0.0413 3 C3 -2.0757 1.1139 -0.7874 C.ar 1 ****1 -0.0341 4 C4 -0.7684 0.6436 -0.6490 C.ar 1 ****1 0.0782 5 C5 -0.5531 -0.6551 -0.2020 C.ar 1 ****1 0.0663 6 C6 -1.6301 -1.5043 0.0772 C.ar 1 ****1 -0.0290 7 N1 0.2780 1.4926 -0.9915 N.ar 1 ****1 -0.2338 8 C7 1.4961 1.0862 -0.8279 C.ar 1 ****1 0.1101 9 N2 1.8378 -0.1463 -0.3048 N.ar 1 ****1 -0.2920 10 C8 0.8468 -1.0906 -0.0216 C.ar 1 ****1 0.2621 11 C9 2.5703 2.0469 -1.2627 C.3 1 ****1 -0.0062 12 O1 1.0644 -2.2354 0.3559 O.2 1 ****1 -0.2669 13 Cl1 -4.2689 -2.0508 0.2620 Cl 1 ****1 -0.0835 14 C10 3.2369 -0.5590 -0.0887 C.3 1 ****1 0.0530 15 C11 3.9181 0.1581 1.0693 C.ar 1 ****1 -0.0247 16 C12 3.3448 0.0501 2.3528 C.ar 1 ****1 -0.0566 17 C13 3.9186 0.6806 3.4581 C.ar 1 ****1 -0.0614 18 C14 5.0832 1.4217 3.3063 C.ar 1 ****1 -0.0615 19 C15 5.6815 1.5204 2.0525 C.ar 1 ****1 -0.0585 20 C16 5.1189 0.8936 0.9253 C.ar 1 ****1 -0.0456 21 C17 5.8637 1.0126 -0.3776 C.3 1 ****1 -0.0394 22 H -4.1238 0.6377 -0.5932 H 1 ****1 0.0633 23 H -2.2416 2.0811 -1.1067 H 1 ****1 0.0639 24 H -1.4640 -2.4730 0.3919 H 1 ****1 0.0640 25 H 2.1183 2.9411 -1.6382 H 1 ****1 0.0307 26 H 3.1619 1.5962 -2.0319 H 1 ****1 0.0307 27 H 3.1941 2.2864 -0.4270 H 1 ****1 0.0307 28 H 3.7899 -0.3573 -0.9823 H 1 ****1 0.0543 29 H 3.2200 -1.6004 0.1566 H 1 ****1 0.0543 30 H 2.4842 -0.5057 2.4775 H 1 ****1 0.0621 31 H 3.4778 0.5960 4.3874 H 1 ****1 0.0618 32 H 5.5039 1.8976 4.1197 H 1 ****1 0.0618 33 H 6.5531 2.0630 1.9483 H 1 ****1 0.0620 34 H 6.7363 1.6154 -0.2359 H 1 ****1 0.0278 35 H 5.2306 1.4681 -1.1101 H 1 ****1 0.0278 36 H 6.1537 0.0387 -0.7129 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 14 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 21 34 1 37 21 35 1 38 21 36 1 @MOLECULE DC-LH-0000505 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6941 -1.0124 0.1808 C.ar 1 ****1 -0.0496 2 C2 -2.9645 0.3505 0.0149 C.ar 1 ****1 -0.0568 3 C3 -1.9294 1.2478 -0.2548 C.ar 1 ****1 -0.0353 4 C4 -0.6115 0.8021 -0.3579 C.ar 1 ****1 0.0782 5 C5 -0.3357 -0.5437 -0.1554 C.ar 1 ****1 0.0651 6 C6 -1.3654 -1.4560 0.1110 C.ar 1 ****1 -0.0444 7 N1 0.3766 1.7219 -0.7045 N.ar 1 ****1 -0.2338 8 C7 1.6034 1.3222 -0.7988 C.ar 1 ****1 0.1101 9 N2 2.0135 0.0314 -0.5324 N.ar 1 ****1 -0.2920 10 C8 1.0753 -0.9664 -0.2400 C.ar 1 ****1 0.2621 11 C9 2.6005 2.3680 -1.2404 C.3 1 ****1 -0.0062 12 O1 1.3557 -2.1496 -0.0643 O.2 1 ****1 -0.2669 13 C10 -3.8054 -1.9851 0.4404 C.3 1 ****1 -0.0397 14 C11 3.4198 -0.3821 -0.5359 C.3 1 ****1 0.0528 15 C12 4.0695 -0.2646 0.8309 C.ar 1 ****1 -0.0276 16 C13 4.0097 -1.3369 1.7327 C.ar 1 ****1 -0.0561 17 C14 4.5915 -1.2395 2.9997 C.ar 1 ****1 -0.0475 18 C15 5.2365 -0.0606 3.3913 C.ar 1 ****1 0.0590 19 C16 5.3081 1.0111 2.4970 C.ar 1 ****1 -0.0475 20 C17 4.7337 0.9060 1.2260 C.ar 1 ****1 -0.0561 21 C18 5.8774 0.0785 4.7252 C.2 1 ****1 0.3389 22 O2 5.4010 -0.8733 5.5638 O.3 1 ****1 -0.4645 23 O3 6.6966 0.9407 5.0002 O.2 1 ****1 -0.2450 24 C19 5.9876 -0.8761 6.8653 C.3 1 ****1 0.0820 25 H -3.9345 0.6943 0.0924 H 1 ****1 0.0621 26 H -2.1413 2.2502 -0.3791 H 1 ****1 0.0639 27 H -1.1461 -2.4540 0.2558 H 1 ****1 0.0628 28 H 2.0958 3.2984 -1.3969 H 1 ****1 0.0307 29 H 3.0643 2.0559 -2.1528 H 1 ****1 0.0307 30 H 3.3477 2.4903 -0.4842 H 1 ****1 0.0307 31 H -4.7393 -1.4632 0.4580 H 1 ****1 0.0278 32 H -3.6468 -2.4643 1.3839 H 1 ****1 0.0278 33 H -3.8230 -2.7219 -0.3353 H 1 ****1 0.0278 34 H 3.9566 0.2367 -1.2242 H 1 ****1 0.0543 35 H 3.4524 -1.4129 -0.8212 H 1 ****1 0.0543 36 H 3.5304 -2.2084 1.4574 H 1 ****1 0.0621 37 H 4.5452 -2.0401 3.6493 H 1 ****1 0.0626 38 H 5.7862 1.8823 2.7752 H 1 ****1 0.0626 39 H 4.7995 1.7002 0.5702 H 1 ****1 0.0621 40 H 5.5506 -1.6571 7.4518 H 1 ****1 0.0661 41 H 5.8102 0.0671 7.3385 H 1 ****1 0.0661 42 H 7.0416 -1.0402 6.7812 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 1 25 21 23 2 26 22 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 19 38 1 41 20 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @MOLECULE DC-LH-0000506 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6288 -0.8880 0.0926 C.ar 1 ****1 -0.0496 2 C2 -2.7679 0.5021 0.0093 C.ar 1 ****1 -0.0568 3 C3 -1.6429 1.3184 -0.1395 C.ar 1 ****1 -0.0353 4 C4 -0.3648 0.7634 -0.2036 C.ar 1 ****1 0.0782 5 C5 -0.2253 -0.6126 -0.0794 C.ar 1 ****1 0.0651 6 C6 -1.3437 -1.4434 0.0710 C.ar 1 ****1 -0.0444 7 N1 0.7240 1.6033 -0.4418 N.ar 1 ****1 -0.2338 8 C7 1.9126 1.0913 -0.4846 C.ar 1 ****1 0.1101 9 N2 2.1826 -0.2468 -0.2728 N.ar 1 ****1 -0.2920 10 C8 1.1392 -1.1619 -0.1191 C.ar 1 ****1 0.2621 11 C9 3.0393 2.0354 -0.8301 C.3 1 ****1 -0.0062 12 O1 1.2936 -2.3774 -0.0158 O.2 1 ****1 -0.2669 13 C10 -3.8321 -1.7756 0.2091 C.3 1 ****1 -0.0397 14 C11 3.5458 -0.7856 -0.1804 C.3 1 ****1 0.0528 15 C12 4.0881 -0.7600 1.2398 C.ar 1 ****1 -0.0276 16 C13 3.4599 -1.4915 2.2610 C.ar 1 ****1 -0.0563 17 C14 3.9164 -1.4306 3.5795 C.ar 1 ****1 -0.0526 18 C15 5.0206 -0.6371 3.9017 C.ar 1 ****1 -0.0027 19 C16 5.6897 0.0532 2.8829 C.ar 1 ****1 -0.0526 20 C17 5.2319 -0.0140 1.5622 C.ar 1 ****1 -0.0563 21 C18 5.4877 -0.4957 5.2952 C.2 1 ****1 0.0717 22 O2 4.7628 -1.1980 6.1763 O.co2 1 ****1 -0.5446 23 O3 6.4266 0.1958 5.6608 O.co2 1 ****1 -0.5446 24 H -3.7070 0.9273 0.0581 H 1 ****1 0.0621 25 H -1.7591 2.3419 -0.2027 H 1 ****1 0.0639 26 H -1.2202 -2.4635 0.1659 H 1 ****1 0.0628 27 H 2.6499 3.0238 -0.9582 H 1 ****1 0.0307 28 H 3.5068 1.7158 -1.7379 H 1 ****1 0.0307 29 H 3.7597 2.0357 -0.0389 H 1 ****1 0.0307 30 H -4.7186 -1.1763 0.2091 H 1 ****1 0.0278 31 H -3.7778 -2.3322 1.1213 H 1 ****1 0.0278 32 H -3.8585 -2.4514 -0.6201 H 1 ****1 0.0278 33 H 4.1890 -0.2001 -0.8037 H 1 ****1 0.0543 34 H 3.5134 -1.8071 -0.4972 H 1 ****1 0.0543 35 H 2.6466 -2.0846 2.0331 H 1 ****1 0.0621 36 H 3.4378 -1.9719 4.3164 H 1 ****1 0.0624 37 H 6.5257 0.6149 3.1077 H 1 ****1 0.0624 38 H 5.7402 0.4898 0.8186 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 ar 25 21 23 ar 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 13 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 19 37 1 40 20 38 1 @MOLECULE DC-LH-0000507 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0191 -1.1742 0.1030 C.ar 1 ****1 -0.0496 2 C2 -3.4633 0.1519 0.0533 C.ar 1 ****1 -0.0568 3 C3 -2.5556 1.1910 -0.1556 C.ar 1 ****1 -0.0353 4 C4 -1.1928 0.9268 -0.2979 C.ar 1 ****1 0.0782 5 C5 -0.7449 -0.3856 -0.2317 C.ar 1 ****1 0.0651 6 C6 -1.6485 -1.4403 -0.0373 C.ar 1 ****1 -0.0444 7 N1 -0.3272 1.9988 -0.4961 N.ar 1 ****1 -0.2338 8 C7 0.9435 1.7750 -0.5926 C.ar 1 ****1 0.1101 9 N2 1.5157 0.5197 -0.5140 N.ar 1 ****1 -0.2920 10 C8 0.7086 -0.6136 -0.3620 C.ar 1 ****1 0.2621 11 C9 1.8036 2.9966 -0.8042 C.3 1 ****1 -0.0062 12 O1 1.1341 -1.7673 -0.3427 O.2 1 ****1 -0.2669 13 C10 -3.9909 -2.2879 0.3601 C.3 1 ****1 -0.0397 14 C11 2.9587 0.2811 -0.6664 C.3 1 ****1 0.0528 15 C12 3.7387 0.3493 0.6354 C.ar 1 ****1 -0.0276 16 C13 3.7740 -0.7463 1.5128 C.ar 1 ****1 -0.0562 17 C14 4.4769 -0.6763 2.7236 C.ar 1 ****1 -0.0493 18 C15 5.1472 0.5006 3.0812 C.ar 1 ****1 0.0367 19 C16 5.1589 1.5772 2.1903 C.ar 1 ****1 -0.0493 20 C17 4.4678 1.4983 0.9776 C.ar 1 ****1 -0.0562 21 C18 5.8675 0.6411 4.3757 C.2 1 ****1 0.2438 22 N3 5.3518 -0.0702 5.4397 N.am 1 ****1 -0.3144 23 O2 6.8351 1.3962 4.4704 O.2 1 ****1 -0.2702 24 C19 5.9154 0.0695 6.7594 C.3 1 ****1 0.0004 25 H -4.4667 0.3623 0.1716 H 1 ****1 0.0621 26 H -2.8954 2.1641 -0.2053 H 1 ****1 0.0639 27 H -1.3053 -2.4127 0.0025 H 1 ****1 0.0628 28 H 1.1835 3.8680 -0.8375 H 1 ****1 0.0307 29 H 2.3361 2.9023 -1.7274 H 1 ****1 0.0307 30 H 2.5010 3.0858 0.0024 H 1 ****1 0.0307 31 H -4.9802 -1.8875 0.4362 H 1 ****1 0.0278 32 H -3.7344 -2.7811 1.2743 H 1 ****1 0.0278 33 H -3.9511 -2.9894 -0.4469 H 1 ****1 0.0278 34 H 3.3528 1.0190 -1.3335 H 1 ****1 0.0543 35 H 3.0692 -0.7151 -1.0409 H 1 ****1 0.0543 36 H 3.2758 -1.6149 1.2629 H 1 ****1 0.0621 37 H 4.5007 -1.4938 3.3531 H 1 ****1 0.0625 38 H 5.6804 2.4352 2.4289 H 1 ****1 0.0625 39 H 4.4943 2.2968 0.3245 H 1 ****1 0.0621 40 H 4.5915 -0.6790 5.2963 H 1 ****1 0.1487 41 H 6.7268 0.7663 6.7289 H 1 ****1 0.0426 42 H 6.2739 -0.8807 7.0966 H 1 ****1 0.0426 43 H 5.1639 0.4263 7.4323 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 am 25 21 23 2 26 22 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 19 38 1 41 20 39 1 42 22 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @MOLECULE DC-LH-0000508 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3380 1.8373 2.6516 C.ar 1 ****1 -0.0496 2 C2 -1.5497 2.8357 1.6942 C.ar 1 ****1 -0.0568 3 C3 -0.7513 2.8967 0.5466 C.ar 1 ****1 -0.0353 4 C4 0.2676 1.9655 0.3357 C.ar 1 ****1 0.0782 5 C5 0.4932 0.9933 1.3002 C.ar 1 ****1 0.0651 6 C6 -0.2932 0.9255 2.4585 C.ar 1 ****1 -0.0444 7 N1 1.0017 2.0179 -0.8509 N.ar 1 ****1 -0.2338 8 C7 1.9468 1.1529 -1.0456 C.ar 1 ****1 0.1101 9 N2 2.3050 0.1820 -0.1297 N.ar 1 ****1 -0.2920 10 C8 1.5786 0.0300 1.0544 C.ar 1 ****1 0.2621 11 C9 2.6691 1.2381 -2.3695 C.3 1 ****1 -0.0062 12 O1 1.7868 -0.8498 1.8881 O.2 1 ****1 -0.2669 13 C10 -2.2064 1.7355 3.8704 C.3 1 ****1 -0.0397 14 C11 3.4633 -0.7112 -0.3045 C.3 1 ****1 0.0528 15 C12 4.7271 -0.1194 0.2983 C.ar 1 ****1 -0.0276 16 C13 4.8962 -0.1043 1.6909 C.ar 1 ****1 -0.0562 17 C14 5.9529 0.5928 2.2804 C.ar 1 ****1 -0.0493 18 C15 6.8589 1.2980 1.4843 C.ar 1 ****1 0.0367 19 C16 6.7821 1.1722 0.0919 C.ar 1 ****1 -0.0493 20 C17 5.7190 0.4710 -0.4979 C.ar 1 ****1 -0.0562 21 C18 7.8686 2.2248 2.0901 C.2 1 ****1 0.2441 22 N3 7.4606 2.8545 3.2563 N.am 1 ****1 -0.3116 23 O2 8.9351 2.4310 1.5368 O.2 1 ****1 -0.2702 24 C19 8.2616 3.8466 3.9517 C.3 1 ****1 0.0091 25 C20 7.9217 5.2630 3.5170 C.3 1 ****1 -0.0495 26 H -2.2991 3.5311 1.8354 H 1 ****1 0.0621 27 H -0.9175 3.6382 -0.1517 H 1 ****1 0.0639 28 H -0.1019 0.2027 3.1698 H 1 ****1 0.0628 29 H 2.2624 2.0422 -2.9465 H 1 ****1 0.0307 30 H 2.5461 0.3186 -2.9027 H 1 ****1 0.0307 31 H 3.7104 1.4139 -2.1970 H 1 ****1 0.0307 32 H -2.9450 2.5093 3.8478 H 1 ****1 0.0278 33 H -1.6037 1.8433 4.7479 H 1 ****1 0.0278 34 H -2.6901 0.7811 3.8851 H 1 ****1 0.0278 35 H 3.6212 -0.8733 -1.3503 H 1 ****1 0.0543 36 H 3.2533 -1.6315 0.1993 H 1 ****1 0.0543 37 H 4.2291 -0.6163 2.2891 H 1 ****1 0.0621 38 H 6.0649 0.5870 3.3063 H 1 ****1 0.0625 39 H 7.5104 1.5969 -0.5033 H 1 ****1 0.0625 40 H 5.6668 0.3894 -1.5253 H 1 ****1 0.0621 41 H 6.5824 2.6167 3.6325 H 1 ****1 0.1490 42 H 9.2952 3.6613 3.7460 H 1 ****1 0.0459 43 H 8.0530 3.7641 4.9979 H 1 ****1 0.0459 44 H 8.1216 5.3730 2.4716 H 1 ****1 0.0245 45 H 8.5184 5.9585 4.0694 H 1 ****1 0.0245 46 H 6.8857 5.4546 3.7041 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 am 25 21 23 2 26 22 24 1 27 24 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 13 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE DC-LH-0000509 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 9.9166 -1.6305 2.9832 C.ar 1 ****1 -0.0496 2 C2 10.7924 -0.9058 2.1668 C.ar 1 ****1 -0.0568 3 C3 10.2951 -0.0750 1.1623 C.ar 1 ****1 -0.0353 4 C4 8.9220 0.0370 0.9477 C.ar 1 ****1 0.0782 5 C5 8.0499 -0.6896 1.7477 C.ar 1 ****1 0.0651 6 C6 8.5353 -1.5259 2.7633 C.ar 1 ****1 -0.0444 7 N1 8.4792 0.8704 -0.0767 N.ar 1 ****1 -0.2338 8 C7 7.2112 0.9516 -0.3191 C.ar 1 ****1 0.1101 9 N2 6.2472 0.2718 0.3978 N.ar 1 ****1 -0.2920 10 C8 6.6081 -0.5657 1.4607 C.ar 1 ****1 0.2621 11 C9 6.8096 1.8755 -1.4432 C.3 1 ****1 -0.0062 12 O1 5.8085 -1.2214 2.1245 O.2 1 ****1 -0.2669 13 C10 10.4545 -2.5426 4.0458 C.3 1 ****1 -0.0397 14 C11 4.8160 0.3390 0.0651 C.3 1 ****1 0.0528 15 C12 4.3649 -0.7056 -0.9462 C.ar 1 ****1 -0.0276 16 C13 3.2684 -0.4569 -1.7901 C.ar 1 ****1 -0.0562 17 C14 2.8451 -1.4226 -2.7162 C.ar 1 ****1 -0.0493 18 C15 3.4921 -2.6622 -2.7923 C.ar 1 ****1 0.0367 19 C16 4.5645 -2.9248 -1.9383 C.ar 1 ****1 -0.0493 20 C17 4.9863 -1.9600 -1.0253 C.ar 1 ****1 -0.0562 21 C18 3.0708 -3.6636 -3.8082 C.2 1 ****1 0.2441 22 N3 3.2686 -4.9879 -3.4819 N.am 1 ****1 -0.3114 23 O2 2.5703 -3.2864 -4.8696 O.2 1 ****1 -0.2702 24 C19 2.9636 -6.0767 -4.3861 C.3 1 ****1 0.0116 25 C20 4.1623 -6.4745 -5.2456 C.3 1 ****1 -0.0402 26 C21 5.3537 -6.9682 -4.4347 C.3 1 ****1 -0.0639 27 H 11.8114 -0.9864 2.3086 H 1 ****1 0.0621 28 H 10.9500 0.4619 0.5724 H 1 ****1 0.0639 29 H 7.8769 -2.0638 3.3483 H 1 ****1 0.0628 30 H 7.6854 2.3097 -1.8783 H 1 ****1 0.0307 31 H 6.1798 2.6510 -1.0598 H 1 ****1 0.0307 32 H 6.2787 1.3207 -2.1884 H 1 ****1 0.0307 33 H 11.5228 -2.4836 4.0591 H 1 ****1 0.0278 34 H 10.1553 -3.5485 3.8373 H 1 ****1 0.0278 35 H 10.0691 -2.2461 4.9989 H 1 ****1 0.0278 36 H 4.6096 1.3084 -0.3380 H 1 ****1 0.0543 37 H 4.2788 0.1455 0.9700 H 1 ****1 0.0543 38 H 2.7700 0.4446 -1.7279 H 1 ****1 0.0621 39 H 2.0525 -1.2180 -3.3446 H 1 ****1 0.0625 40 H 5.0466 -3.8362 -1.9831 H 1 ****1 0.0625 41 H 5.7737 -2.1737 -0.3933 H 1 ****1 0.0621 42 H 3.6341 -5.2033 -2.5935 H 1 ****1 0.1490 43 H 2.1644 -5.7745 -5.0302 H 1 ****1 0.0462 44 H 2.6912 -6.9253 -3.7941 H 1 ****1 0.0462 45 H 4.4694 -5.6216 -5.8141 H 1 ****1 0.0278 46 H 3.8477 -7.2854 -5.8688 H 1 ****1 0.0278 47 H 5.7000 -6.1831 -3.7954 H 1 ****1 0.0230 48 H 6.1403 -7.2608 -5.0984 H 1 ****1 0.0230 49 H 5.0577 -7.8074 -3.8406 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 am 25 21 23 2 26 22 24 1 27 24 25 1 28 25 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 11 30 1 33 11 31 1 34 11 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 16 38 1 41 17 39 1 42 19 40 1 43 20 41 1 44 22 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @MOLECULE DC-LH-0000510 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3019 1.9954 2.6149 C.ar 1 ****1 -0.0496 2 C2 -1.5303 2.9393 1.6072 C.ar 1 ****1 -0.0568 3 C3 -0.7700 2.9204 0.4331 C.ar 1 ****1 -0.0353 4 C4 0.2271 1.9627 0.2452 C.ar 1 ****1 0.0782 5 C5 0.4667 1.0425 1.2563 C.ar 1 ****1 0.0651 6 C6 -0.2813 1.0536 2.4412 C.ar 1 ****1 -0.0444 7 N1 0.9292 1.9424 -0.9614 N.ar 1 ****1 -0.2338 8 C7 1.8655 1.0627 -1.1291 C.ar 1 ****1 0.1101 9 N2 2.2365 0.1424 -0.1683 N.ar 1 ****1 -0.2920 10 C8 1.5329 0.0546 1.0355 C.ar 1 ****1 0.2621 11 C9 2.5608 1.0695 -2.4703 C.3 1 ****1 -0.0062 12 O1 1.7536 -0.7812 1.9097 O.2 1 ****1 -0.2669 13 C10 -2.1282 1.9840 3.8664 C.3 1 ****1 -0.0397 14 C11 3.3869 -0.7595 -0.3180 C.3 1 ****1 0.0528 15 C12 4.6714 -0.1432 0.2089 C.ar 1 ****1 -0.0276 16 C13 4.7934 0.1785 1.5694 C.ar 1 ****1 -0.0562 17 C14 5.9352 0.8056 2.0608 C.ar 1 ****1 -0.0493 18 C15 6.9823 1.1283 1.1970 C.ar 1 ****1 0.0367 19 C16 6.9086 0.7501 -0.1483 C.ar 1 ****1 -0.0493 20 C17 5.7586 0.1170 -0.6393 C.ar 1 ****1 -0.0562 21 C18 8.1721 1.8748 1.6902 C.2 1 ****1 0.2443 22 N3 7.9217 2.7495 2.7321 N.am 1 ****1 -0.3090 23 O2 9.2610 1.7278 1.1630 O.2 1 ****1 -0.2702 24 C19 8.9452 3.6155 3.2780 C.3 1 ****1 0.0178 25 C20 9.0233 4.9506 2.5420 C.3 1 ****1 -0.0469 26 C21 7.7171 5.7325 2.6022 C.3 1 ****1 -0.0469 27 H -2.2644 3.6539 1.7310 H 1 ****1 0.0621 28 H -0.9485 3.6224 -0.3020 H 1 ****1 0.0639 29 H -0.0798 0.3676 3.1854 H 1 ****1 0.0628 30 H 2.1469 1.8431 -3.0828 H 1 ****1 0.0307 31 H 2.4217 0.1227 -2.9490 H 1 ****1 0.0307 32 H 3.6064 1.2476 -2.3291 H 1 ****1 0.0307 33 H -2.8532 2.7697 3.8222 H 1 ****1 0.0278 34 H -1.4930 2.1321 4.7146 H 1 ****1 0.0278 35 H -2.6280 1.0421 3.9552 H 1 ****1 0.0278 36 H 3.5140 -0.9866 -1.3559 H 1 ****1 0.0543 37 H 3.1883 -1.6428 0.2523 H 1 ****1 0.0543 38 H 4.0238 -0.0537 2.2166 H 1 ****1 0.0621 39 H 6.0071 1.0321 3.0650 H 1 ****1 0.0625 40 H 7.7027 0.9377 -0.7801 H 1 ****1 0.0625 41 H 5.7111 -0.1599 -1.6323 H 1 ****1 0.0621 42 H 7.0157 2.7842 3.1159 H 1 ****1 0.1493 43 H 9.5709 3.0059 3.8959 H 1 ****1 0.0493 44 H 8.0966 5.1360 2.0402 H 1 ****1 0.0247 45 H 9.8167 4.9167 1.8249 H 1 ****1 0.0247 46 H 9.2113 5.7350 3.2451 H 1 ****1 0.0247 47 H 7.1917 5.5629 1.6857 H 1 ****1 0.0247 48 H 8.4220 6.5262 2.4676 H 1 ****1 0.0247 49 H 7.0202 6.0006 3.3686 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 am 25 21 23 2 26 22 24 1 27 24 25 1 28 24 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 11 30 1 33 11 31 1 34 11 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 16 38 1 41 17 39 1 42 19 40 1 43 20 41 1 44 22 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @MOLECULE DC-LH-0000511 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5687 5.0763 -1.4561 C.ar 1 ****1 -0.0496 2 C2 0.2687 5.4010 -0.1280 C.ar 1 ****1 -0.0568 3 C3 0.6061 4.5248 0.9097 C.ar 1 ****1 -0.0353 4 C4 1.2313 3.3065 0.6391 C.ar 1 ****1 0.0782 5 C5 1.5261 2.9875 -0.6794 C.ar 1 ****1 0.0651 6 C6 1.2018 3.8585 -1.7277 C.ar 1 ****1 -0.0444 7 N1 1.4943 2.4287 1.6930 N.ar 1 ****1 -0.2338 8 C7 2.0500 1.2867 1.4361 C.ar 1 ****1 0.1101 9 N2 2.4362 0.8862 0.1706 N.ar 1 ****1 -0.2920 10 C8 2.1613 1.6871 -0.9390 C.ar 1 ****1 0.2621 11 C9 2.2438 0.3530 2.6089 C.3 1 ****1 -0.0062 12 O1 2.4029 1.3668 -2.1016 O.2 1 ****1 -0.2669 13 C10 0.1537 5.9750 -2.5829 C.3 1 ****1 -0.0397 14 C11 3.0811 -0.4017 -0.1055 C.3 1 ****1 0.0528 15 C12 4.5992 -0.3613 -0.0335 C.ar 1 ****1 -0.0276 16 C13 5.2909 -1.1853 0.8667 C.ar 1 ****1 -0.0562 17 C14 6.6942 -1.1973 0.9005 C.ar 1 ****1 -0.0493 18 C15 7.4365 -0.3866 0.0310 C.ar 1 ****1 0.0367 19 C16 6.7521 0.4219 -0.8820 C.ar 1 ****1 -0.0493 20 C17 5.3509 0.4351 -0.9115 C.ar 1 ****1 -0.0562 21 C18 8.9328 -0.4380 0.0855 C.2 1 ****1 0.2441 22 N3 9.5887 0.7167 -0.2936 N.am 1 ****1 -0.3111 23 O2 9.5050 -1.4461 0.4640 O.2 1 ****1 -0.2702 24 C19 11.0335 0.8338 -0.2959 C.3 1 ****1 0.0147 25 C20 11.3969 2.2300 -0.7089 C.3 1 ****1 -0.0254 26 C21 10.9733 2.7231 -2.0729 C.3 1 ****1 -0.0485 27 C22 12.4309 2.5365 -1.7679 C.3 1 ****1 -0.0485 28 H -0.2043 6.2926 0.0873 H 1 ****1 0.0621 29 H 0.3902 4.7821 1.8855 H 1 ****1 0.0639 30 H 1.4300 3.6016 -2.7009 H 1 ****1 0.0628 31 H 1.8912 0.8247 3.5023 H 1 ****1 0.0307 32 H 3.2835 0.1229 2.7135 H 1 ****1 0.0307 33 H 1.6938 -0.5493 2.4411 H 1 ****1 0.0307 34 H -0.3108 6.8534 -2.1861 H 1 ****1 0.0278 35 H -0.5395 5.4590 -3.2139 H 1 ****1 0.0278 36 H 1.0155 6.2537 -3.1527 H 1 ****1 0.0278 37 H 2.7992 -0.7152 -1.0889 H 1 ****1 0.0543 38 H 2.7533 -1.0809 0.6535 H 1 ****1 0.0543 39 H 4.7610 -1.7908 1.5129 H 1 ****1 0.0621 40 H 7.1840 -1.8090 1.5721 H 1 ****1 0.0625 41 H 7.2832 1.0140 -1.5395 H 1 ****1 0.0625 42 H 4.8636 1.0406 -1.5904 H 1 ****1 0.0621 43 H 9.0524 1.4931 -0.5743 H 1 ****1 0.1490 44 H 11.4515 0.1324 -0.9874 H 1 ****1 0.0465 45 H 11.4198 0.6278 0.6805 H 1 ****1 0.0465 46 H 11.2731 2.5374 0.3085 H 1 ****1 0.0316 47 H 10.5725 3.7090 -2.1840 H 1 ****1 0.0269 48 H 10.3089 2.3665 -2.8321 H 1 ****1 0.0269 49 H 13.0681 3.3894 -1.6617 H 1 ****1 0.0269 50 H 13.2335 1.9921 -2.2199 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 am 25 21 23 2 26 22 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 25 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 13 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 14 38 1 42 16 39 1 43 17 40 1 44 19 41 1 45 20 42 1 46 22 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 @MOLECULE DC-LH-0000512 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7142 2.4530 3.3234 C.ar 1 ****1 -0.0496 2 C2 -0.9461 3.4653 2.3853 C.ar 1 ****1 -0.0568 3 C3 -0.3189 3.4298 1.1347 C.ar 1 ****1 -0.0353 4 C4 0.5472 2.3873 0.8002 C.ar 1 ****1 0.0782 5 C5 0.7696 1.3816 1.7311 C.ar 1 ****1 0.0651 6 C6 0.1593 1.4107 2.9919 C.ar 1 ****1 -0.0444 7 N1 1.1555 2.3851 -0.4575 N.ar 1 ****1 -0.2338 8 C7 1.9903 1.4383 -0.7505 C.ar 1 ****1 0.1101 9 N2 2.3231 0.4140 0.1145 N.ar 1 ****1 -0.2920 10 C8 1.6822 0.2926 1.3496 C.ar 1 ****1 0.2621 11 C9 2.6057 1.4810 -2.1300 C.3 1 ****1 -0.0062 12 O1 1.8507 -0.6440 2.1269 O.2 1 ****1 -0.2669 13 C10 -1.3591 2.4870 4.6774 C.3 1 ****1 -0.0397 14 C11 3.3484 -0.5942 -0.1843 C.3 1 ****1 0.0528 15 C12 4.7567 -0.1977 0.2379 C.ar 1 ****1 -0.0276 16 C13 4.9939 0.6222 1.3507 C.ar 1 ****1 -0.0562 17 C14 6.2950 0.9206 1.7618 C.ar 1 ****1 -0.0493 18 C15 7.3909 0.4001 1.0694 C.ar 1 ****1 0.0367 19 C16 7.1723 -0.4479 -0.0199 C.ar 1 ****1 -0.0493 20 C17 5.8669 -0.7443 -0.4304 C.ar 1 ****1 -0.0562 21 C18 8.7880 0.7060 1.4906 C.2 1 ****1 0.2443 22 N3 8.9640 1.9356 2.0914 N.am 1 ****1 -0.3085 23 O2 9.6914 -0.0999 1.2781 O.2 1 ****1 -0.2702 24 C19 10.2155 2.3945 2.5993 C.3 1 ****1 0.0235 25 C20 10.2944 3.7669 3.2157 C.3 1 ****1 -0.0328 26 C21 10.9871 3.4874 1.9151 C.3 1 ****1 -0.0328 27 H -1.5837 4.2430 2.6172 H 1 ****1 0.0621 28 H -0.4986 4.1826 0.4521 H 1 ****1 0.0639 29 H 0.3540 0.6634 3.6765 H 1 ****1 0.0628 30 H 2.2376 2.3354 -2.6585 H 1 ****1 0.0307 31 H 2.3452 0.5915 -2.6645 H 1 ****1 0.0307 32 H 3.6703 1.5463 -2.0437 H 1 ****1 0.0307 33 H -1.9892 3.3487 4.7508 H 1 ****1 0.0278 34 H -0.6020 2.5335 5.4320 H 1 ****1 0.0278 35 H -1.9462 1.6031 4.8152 H 1 ****1 0.0278 36 H 3.3510 -0.7672 -1.2402 H 1 ****1 0.0543 37 H 3.0934 -1.4677 0.3788 H 1 ****1 0.0543 38 H 4.1943 1.0113 1.8743 H 1 ****1 0.0621 39 H 6.4475 1.5288 2.5815 H 1 ****1 0.0625 40 H 7.9752 -0.8567 -0.5231 H 1 ****1 0.0625 41 H 5.7173 -1.3730 -1.2351 H 1 ****1 0.0621 42 H 8.1827 2.5290 2.1741 H 1 ****1 0.1493 43 H 10.4516 1.3964 2.9043 H 1 ****1 0.0498 44 H 10.8686 3.9217 4.1052 H 1 ****1 0.0284 45 H 9.5787 4.4875 3.5523 H 1 ****1 0.0284 46 H 10.6152 3.9171 1.0085 H 1 ****1 0.0284 47 H 11.9892 3.5930 1.5551 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 am 25 21 23 2 26 22 24 1 27 24 25 1 28 24 26 1 29 26 25 1 30 2 27 1 31 3 28 1 32 6 29 1 33 11 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 13 34 1 38 13 35 1 39 14 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 19 40 1 44 20 41 1 45 22 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 @MOLECULE DC-LH-0000513 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9373 -4.5876 -5.6437 C.ar 1 ****1 -0.0496 2 C2 1.5470 -4.4445 -5.7255 C.ar 1 ****1 -0.0568 3 C3 0.8372 -3.8261 -4.6871 C.ar 1 ****1 -0.0353 4 C4 1.5008 -3.3466 -3.5541 C.ar 1 ****1 0.0782 5 C5 2.8824 -3.4993 -3.4753 C.ar 1 ****1 0.0651 6 C6 3.5987 -4.1154 -4.5060 C.ar 1 ****1 -0.0444 7 N1 0.7673 -2.7656 -2.5168 N.ar 1 ****1 -0.2338 8 C7 1.3966 -2.2957 -1.4859 C.ar 1 ****1 0.1101 9 N2 2.7742 -2.3107 -1.3443 N.ar 1 ****1 -0.2920 10 C8 3.5501 -3.0156 -2.2619 C.ar 1 ****1 0.2621 11 C9 0.5392 -1.7189 -0.3833 C.3 1 ****1 -0.0062 12 O1 4.7388 -3.2927 -2.0900 O.2 1 ****1 -0.2669 13 C10 3.7224 -5.2748 -6.7213 C.3 1 ****1 -0.0397 14 C11 3.4792 -1.8241 -0.1480 C.3 1 ****1 0.0528 15 C12 4.4421 -0.6714 -0.4023 C.ar 1 ****1 -0.0276 16 C13 3.9864 0.5837 -0.8296 C.ar 1 ****1 -0.0562 17 C14 4.8902 1.6280 -1.0704 C.ar 1 ****1 -0.0493 18 C15 6.2660 1.4282 -0.9159 C.ar 1 ****1 0.0367 19 C16 6.7301 0.1948 -0.4498 C.ar 1 ****1 -0.0493 20 C17 5.8227 -0.8406 -0.1868 C.ar 1 ****1 -0.0562 21 C18 7.1896 2.5492 -1.2587 C.2 1 ****1 0.2443 22 N3 8.4428 2.1819 -1.7155 N.am 1 ****1 -0.3085 23 O2 6.8122 3.7101 -1.1646 O.2 1 ****1 -0.2702 24 C19 9.3942 3.1772 -2.1604 C.3 1 ****1 0.0234 25 C20 9.2643 3.5079 -3.6457 C.3 1 ****1 -0.0345 26 C21 10.6229 4.0939 -4.0347 C.3 1 ****1 -0.0513 27 C22 11.5849 3.7284 -2.9030 C.3 1 ****1 -0.0513 28 C23 10.8390 2.7015 -2.0624 C.3 1 ****1 -0.0345 29 H 1.0424 -4.7959 -6.5543 H 1 ****1 0.0621 30 H -0.1871 -3.7236 -4.7599 H 1 ****1 0.0639 31 H 4.6220 -4.2223 -4.4265 H 1 ****1 0.0628 32 H -0.4921 -1.7890 -0.6598 H 1 ****1 0.0307 33 H 0.7984 -0.6922 -0.2300 H 1 ****1 0.0307 34 H 0.7041 -2.2672 0.5206 H 1 ****1 0.0307 35 H 3.0628 -5.5685 -7.5110 H 1 ****1 0.0278 36 H 4.2016 -6.1414 -6.3160 H 1 ****1 0.0278 37 H 4.4628 -4.6047 -7.1057 H 1 ****1 0.0278 38 H 4.0363 -2.6389 0.2652 H 1 ****1 0.0543 39 H 2.7274 -1.4497 0.5149 H 1 ****1 0.0543 40 H 2.9758 0.7403 -0.9684 H 1 ****1 0.0621 41 H 4.5374 2.5523 -1.3642 H 1 ****1 0.0625 42 H 7.7402 0.0466 -0.2994 H 1 ****1 0.0625 43 H 6.1730 -1.7429 0.1711 H 1 ****1 0.0621 44 H 8.6909 1.2294 -1.7381 H 1 ****1 0.1493 45 H 9.1763 4.0085 -1.5229 H 1 ****1 0.0498 46 H 8.4851 4.2234 -3.8060 H 1 ****1 0.0283 47 H 9.0123 2.6482 -4.2308 H 1 ****1 0.0283 48 H 10.5536 5.1570 -4.1338 H 1 ****1 0.0266 49 H 10.9602 3.7069 -4.9735 H 1 ****1 0.0266 50 H 11.8213 4.5923 -2.3176 H 1 ****1 0.0266 51 H 12.5121 3.3444 -3.2741 H 1 ****1 0.0266 52 H 11.1808 2.7108 -1.0484 H 1 ****1 0.0283 53 H 10.9792 1.6949 -2.3972 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 am 25 21 23 2 26 22 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 24 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 13 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 19 42 1 46 20 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 @MOLECULE DC-LH-0000514 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.2080 -7.1195 0.7270 C.ar 1 ****1 -0.0496 2 C2 6.0040 -7.2970 2.1005 C.ar 1 ****1 -0.0568 3 C3 5.3471 -6.3165 2.8533 C.ar 1 ****1 -0.0353 4 C4 4.8900 -5.1428 2.2519 C.ar 1 ****1 0.0782 5 C5 5.0897 -4.9739 0.8879 C.ar 1 ****1 0.0651 6 C6 5.7511 -5.9433 0.1227 C.ar 1 ****1 -0.0444 7 N1 4.2619 -4.1724 3.0385 N.ar 1 ****1 -0.2338 8 C7 3.9184 -3.0495 2.4903 C.ar 1 ****1 0.1101 9 N2 4.1150 -2.7549 1.1551 N.ar 1 ****1 -0.2920 10 C8 4.6175 -3.7204 0.2821 C.ar 1 ****1 0.2621 11 C9 3.2566 -2.0241 3.3803 C.3 1 ****1 -0.0062 12 O1 4.7134 -3.5708 -0.9340 O.2 1 ****1 -0.2669 13 C10 6.9470 -8.1420 -0.0844 C.3 1 ****1 -0.0397 14 C11 3.8211 -1.4416 0.5714 C.3 1 ****1 0.0528 15 C12 4.9908 -0.4674 0.6108 C.ar 1 ****1 -0.0276 16 C13 4.7440 0.9130 0.7041 C.ar 1 ****1 -0.0562 17 C14 5.7947 1.8379 0.6353 C.ar 1 ****1 -0.0493 18 C15 7.1119 1.3979 0.4749 C.ar 1 ****1 0.0367 19 C16 7.3671 0.0284 0.3631 C.ar 1 ****1 -0.0493 20 C17 6.3169 -0.8909 0.4305 C.ar 1 ****1 -0.0562 21 C18 8.2118 2.3981 0.3744 C.2 1 ****1 0.2443 22 N3 9.4418 1.9781 0.8308 N.am 1 ****1 -0.3085 23 O2 7.9928 3.5179 -0.0790 O.2 1 ****1 -0.2702 24 C19 10.6286 2.8267 0.8200 C.3 1 ****1 0.0234 25 C20 11.8895 1.9632 0.6818 C.3 1 ****1 -0.0345 26 C21 12.1958 1.1563 1.9452 C.3 1 ****1 -0.0514 27 C22 12.2513 2.0394 3.1881 C.3 1 ****1 -0.0529 28 C23 11.0005 2.9011 3.3381 C.3 1 ****1 -0.0514 29 C24 10.7135 3.7092 2.0726 C.3 1 ****1 -0.0345 30 H 6.3404 -8.1569 2.5614 H 1 ****1 0.0621 31 H 5.1991 -6.4631 3.8641 H 1 ****1 0.0639 32 H 5.9014 -5.7898 -0.8867 H 1 ****1 0.0628 33 H 3.1824 -2.4103 4.3754 H 1 ****1 0.0307 34 H 2.2772 -1.8076 3.0079 H 1 ****1 0.0307 35 H 3.8414 -1.1281 3.3881 H 1 ****1 0.0307 36 H 7.2160 -8.9673 0.5413 H 1 ****1 0.0278 37 H 7.8320 -7.7011 -0.4933 H 1 ****1 0.0278 38 H 6.3201 -8.4870 -0.8799 H 1 ****1 0.0278 39 H 3.0051 -1.0089 1.1116 H 1 ****1 0.0543 40 H 3.5922 -1.6071 -0.4607 H 1 ****1 0.0543 41 H 3.7761 1.2501 0.8249 H 1 ****1 0.0621 42 H 5.5952 2.8481 0.7033 H 1 ****1 0.0625 43 H 8.3347 -0.3051 0.2303 H 1 ****1 0.0625 44 H 6.5199 -1.8992 0.3462 H 1 ****1 0.0621 45 H 9.5240 1.0616 1.1809 H 1 ****1 0.1493 46 H 10.5554 3.4811 -0.0234 H 1 ****1 0.0498 47 H 12.7215 2.6035 0.4748 H 1 ****1 0.0283 48 H 11.7181 1.2667 -0.1122 H 1 ****1 0.0283 49 H 13.1415 0.6706 1.8240 H 1 ****1 0.0266 50 H 11.4092 0.4438 2.0809 H 1 ****1 0.0266 51 H 13.1052 2.6803 3.1178 H 1 ****1 0.0265 52 H 12.3145 1.3997 4.0435 H 1 ****1 0.0265 53 H 11.1412 3.5765 4.1559 H 1 ****1 0.0266 54 H 10.1683 2.2521 3.5144 H 1 ****1 0.0266 55 H 11.4979 4.4241 1.9364 H 1 ****1 0.0283 56 H 9.7645 4.1868 2.1994 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 9 14 1 14 10 5 ar 15 10 12 2 16 14 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 am 25 21 23 2 26 22 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 2 30 1 34 3 31 1 35 6 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 13 36 1 40 13 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 19 43 1 47 20 44 1 48 22 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 @MOLECULE DC-LH-0000515 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6629 -0.4375 0.2015 C.ar 1 ****1 -0.0497 2 C2 -2.5552 0.9179 -0.0893 C.ar 1 ****1 -0.0568 3 C3 -1.2932 1.5173 -0.1747 C.ar 1 ****1 -0.0353 4 C4 -0.1176 0.7946 -0.0013 C.ar 1 ****1 0.0763 5 C5 -0.2056 -0.5717 0.2680 C.ar 1 ****1 0.0407 6 C6 -1.4890 -1.1691 0.3993 C.ar 1 ****1 -0.0463 7 N1 1.0501 1.4402 -0.1044 N.ar 1 ****1 -0.2322 8 C7 2.1714 0.7241 0.0722 C.ar 1 ****1 0.1287 9 N2 2.2124 -0.5953 0.3077 N.ar 1 ****1 -0.2169 10 C8 1.0308 -1.2364 0.3846 C.ar 1 ****1 0.1342 11 C9 3.4780 1.4456 -0.0448 C.3 1 ****1 -0.0045 12 N3 1.1306 -2.6277 0.6138 N.pl3 1 ****1 -0.2989 13 C10 -3.9914 -1.1270 0.2749 C.3 1 ****1 -0.0397 14 C11 0.4838 -3.6382 -0.1369 C.ar 1 ****1 0.0324 15 C12 0.1735 -4.8470 0.4974 C.ar 1 ****1 -0.0405 16 C13 -0.4718 -5.8711 -0.1986 C.ar 1 ****1 -0.0600 17 C14 -0.7786 -5.7098 -1.5480 C.ar 1 ****1 -0.0616 18 C15 -0.4255 -4.5325 -2.2044 C.ar 1 ****1 -0.0600 19 C16 0.2151 -3.5068 -1.5053 C.ar 1 ****1 -0.0405 20 H -3.4058 1.4819 -0.2422 H 1 ****1 0.0621 21 H -1.2330 2.5284 -0.3728 H 1 ****1 0.0639 22 H -1.5554 -2.1687 0.6471 H 1 ****1 0.0628 23 H 3.2969 2.4835 -0.2314 H 1 ****1 0.0308 24 H 4.0431 1.0312 -0.8534 H 1 ****1 0.0308 25 H 4.0278 1.3378 0.8668 H 1 ****1 0.0308 26 H 1.7005 -2.9195 1.3617 H 1 ****1 0.1536 27 H -4.7721 -0.4166 0.0994 H 1 ****1 0.0278 28 H -4.1151 -1.5605 1.2453 H 1 ****1 0.0278 29 H -4.0356 -1.8961 -0.4677 H 1 ****1 0.0278 30 H 0.4242 -4.9826 1.4892 H 1 ****1 0.0636 31 H -0.7213 -6.7473 0.2863 H 1 ****1 0.0618 32 H -1.2666 -6.4610 -2.0606 H 1 ****1 0.0618 33 H -0.6374 -4.4182 -3.2079 H 1 ****1 0.0618 34 H 0.4926 -2.6453 -2.0010 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 2 20 1 23 3 21 1 24 6 22 1 25 11 23 1 26 11 24 1 27 11 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 @MOLECULE DC-LH-0000516 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3728 1.3147 -0.2836 C.ar 1 ****1 -0.0497 2 C2 -2.7328 2.5464 -0.3595 C.ar 1 ****1 -0.0568 3 C3 -1.3349 2.6127 -0.3153 C.ar 1 ****1 -0.0353 4 C4 -0.5420 1.4736 -0.2209 C.ar 1 ****1 0.0763 5 C5 -1.1665 0.2272 -0.1728 C.ar 1 ****1 0.0407 6 C6 -2.5869 0.1675 -0.1555 C.ar 1 ****1 -0.0463 7 N1 0.7879 1.6193 -0.1816 N.ar 1 ****1 -0.2322 8 C7 1.5307 0.5053 -0.0881 C.ar 1 ****1 0.1287 9 N2 1.0451 -0.7450 -0.0835 N.ar 1 ****1 -0.2169 10 C8 -0.2929 -0.8782 -0.1496 C.ar 1 ****1 0.1342 11 C9 3.0169 0.6692 -0.0078 C.3 1 ****1 -0.0045 12 N3 -0.7498 -2.2148 -0.1786 N.pl3 1 ****1 -0.2988 13 C10 -4.8656 1.1933 -0.3221 C.3 1 ****1 -0.0397 14 C11 -1.7187 -2.7538 -1.0565 C.ar 1 ****1 0.0334 15 C12 -2.4879 -3.8381 -0.6191 C.ar 1 ****1 -0.0265 16 C13 -3.4902 -4.3615 -1.4363 C.ar 1 ****1 0.0196 17 C14 -3.7120 -3.8417 -2.7096 C.ar 1 ****1 -0.0476 18 C15 -2.9095 -2.8028 -3.1768 C.ar 1 ****1 -0.0590 19 C16 -1.9078 -2.2728 -2.3600 C.ar 1 ****1 -0.0404 20 Br1 -4.5775 -5.7706 -0.7982 Br 1 ****1 -0.0502 21 H -3.2879 3.4118 -0.4485 H 1 ****1 0.0621 22 H -0.8777 3.5371 -0.3540 H 1 ****1 0.0639 23 H -3.0496 -0.7483 -0.0452 H 1 ****1 0.0628 24 H 3.2621 1.7106 -0.0206 H 1 ****1 0.0308 25 H 3.4748 0.1846 -0.8446 H 1 ****1 0.0308 26 H 3.3757 0.2294 0.8993 H 1 ****1 0.0308 27 H -0.3541 -2.8327 0.4779 H 1 ****1 0.1536 28 H -5.3001 2.1659 -0.4231 H 1 ****1 0.0278 29 H -5.2102 0.7412 0.5844 H 1 ****1 0.0278 30 H -5.1528 0.5862 -1.1551 H 1 ****1 0.0278 31 H -2.3132 -4.2514 0.3102 H 1 ****1 0.0647 32 H -4.4655 -4.2233 -3.3026 H 1 ****1 0.0629 33 H -3.0550 -2.4250 -4.1261 H 1 ****1 0.0618 34 H -1.3007 -1.5197 -2.7196 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 15 31 1 34 17 32 1 35 18 33 1 36 19 34 1 @MOLECULE DC-LH-0000517 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9947 0.1774 -0.3155 C.ar 1 ****1 -0.0497 2 C2 -2.6960 1.5347 -0.3007 C.ar 1 ****1 -0.0568 3 C3 -1.3693 1.9538 -0.1435 C.ar 1 ****1 -0.0353 4 C4 -0.3112 1.0587 -0.0478 C.ar 1 ****1 0.0763 5 C5 -0.5971 -0.3124 -0.0745 C.ar 1 ****1 0.0407 6 C6 -1.9508 -0.7268 -0.1342 C.ar 1 ****1 -0.0463 7 N1 0.9324 1.5324 0.0512 N.ar 1 ****1 -0.2322 8 C7 1.9374 0.6450 0.1110 C.ar 1 ****1 0.1287 9 N2 1.7865 -0.6901 0.0476 N.ar 1 ****1 -0.2169 10 C8 0.5274 -1.1570 -0.0624 C.ar 1 ****1 0.1342 11 C9 3.3269 1.1877 0.2311 C.3 1 ****1 -0.0045 12 N3 0.4207 -2.5659 -0.1449 N.pl3 1 ****1 -0.2989 13 C10 -4.3826 -0.3404 -0.5376 C.3 1 ****1 -0.0397 14 C11 -0.4194 -3.3267 -0.9889 C.ar 1 ****1 0.0326 15 C12 -0.8402 -4.5914 -0.5517 C.ar 1 ****1 -0.0378 16 C13 -1.6513 -5.3912 -1.3603 C.ar 1 ****1 -0.0247 17 C14 -2.0354 -4.9301 -2.6130 C.ar 1 ****1 0.1235 18 C15 -1.6290 -3.6831 -3.0693 C.ar 1 ****1 -0.0247 19 C16 -0.8047 -2.8913 -2.2664 C.ar 1 ****1 -0.0378 20 F1 -2.8005 -5.7022 -3.3954 F 1 ****1 -0.2055 21 H -3.4499 2.2317 -0.4052 H 1 ****1 0.0621 22 H -1.1701 2.9653 -0.0970 H 1 ****1 0.0639 23 H -2.1703 -1.7308 -0.0403 H 1 ****1 0.0628 24 H 3.2902 2.2564 0.2706 H 1 ****1 0.0308 25 H 3.9038 0.8818 -0.6166 H 1 ****1 0.0308 26 H 3.7801 0.8131 1.1250 H 1 ****1 0.0308 27 H 1.0036 -3.0790 0.4602 H 1 ****1 0.1536 28 H -5.0555 0.4829 -0.6572 H 1 ****1 0.0278 29 H -4.6833 -0.9274 0.3049 H 1 ****1 0.0278 30 H -4.4003 -0.9465 -1.4193 H 1 ****1 0.0278 31 H -0.5476 -4.9344 0.3766 H 1 ****1 0.0637 32 H -1.9628 -6.3178 -1.0293 H 1 ****1 0.0647 33 H -1.9338 -3.3439 -3.9951 H 1 ****1 0.0647 34 H -0.4760 -1.9776 -2.6158 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 15 31 1 34 16 32 1 35 18 33 1 36 19 34 1 @MOLECULE DC-LH-0000518 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0789 0.6940 0.1970 C.ar 1 ****1 -0.0497 2 C2 -2.6144 1.8501 -0.4206 C.ar 1 ****1 -0.0568 3 C3 -1.2379 2.0738 -0.5404 C.ar 1 ****1 -0.0353 4 C4 -0.2956 1.1568 -0.0877 C.ar 1 ****1 0.0763 5 C5 -0.7448 -0.0248 0.5078 C.ar 1 ****1 0.0407 6 C6 -2.1416 -0.2270 0.6691 C.ar 1 ****1 -0.0463 7 N1 1.0018 1.4402 -0.2438 N.ar 1 ****1 -0.2322 8 C7 1.8922 0.5439 0.2095 C.ar 1 ****1 0.1287 9 N2 1.5799 -0.6352 0.7689 N.ar 1 ****1 -0.2169 10 C8 0.2705 -0.9187 0.8992 C.ar 1 ****1 0.1342 11 C9 3.3431 0.8634 0.0242 C.3 1 ****1 -0.0045 12 N3 -0.0042 -2.1738 1.4897 N.pl3 1 ****1 -0.2988 13 C10 -4.5420 0.3855 0.2963 C.3 1 ****1 -0.0397 14 C11 -0.9053 -3.1486 1.0000 C.ar 1 ****1 0.0335 15 C12 -1.5374 -3.9964 1.9183 C.ar 1 ****1 -0.0251 16 C13 -2.4526 -4.9593 1.4840 C.ar 1 ****1 0.0264 17 C14 -2.7144 -5.1066 0.1213 C.ar 1 ****1 -0.0462 18 C15 -2.0483 -4.3050 -0.8054 C.ar 1 ****1 -0.0589 19 C16 -1.1374 -3.3408 -0.3682 C.ar 1 ****1 -0.0404 20 C17 -3.1280 -5.7857 2.4376 C.1 1 ****1 -0.0696 21 C18 -3.6914 -6.4779 3.2396 C.1 1 ****1 -0.1139 22 H -3.2842 2.5426 -0.7904 H 1 ****1 0.0621 23 H -0.9114 2.9488 -0.9795 H 1 ****1 0.0639 24 H -2.4729 -1.0786 1.1487 H 1 ****1 0.0628 25 H 3.4409 1.8275 -0.4294 H 1 ****1 0.0308 26 H 3.7931 0.1253 -0.6064 H 1 ****1 0.0308 27 H 3.8322 0.8656 0.9759 H 1 ****1 0.0308 28 H 0.4774 -2.3900 2.3206 H 1 ****1 0.1536 29 H -5.1063 1.1980 -0.1115 H 1 ****1 0.0278 30 H -4.8083 0.2463 1.3232 H 1 ****1 0.0278 31 H -4.7561 -0.5080 -0.2520 H 1 ****1 0.0278 32 H -1.3255 -3.9094 2.9246 H 1 ****1 0.0648 33 H -3.4000 -5.8077 -0.2004 H 1 ****1 0.0630 34 H -2.2286 -4.4243 -1.8145 H 1 ****1 0.0619 35 H -0.6309 -2.7650 -1.0589 H 1 ****1 0.0636 36 H -4.1582 -7.0513 3.9039 H 1 ****1 0.1232 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 20 21 3 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 21 36 1 @MOLECULE DC-LH-0000519 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1064 0.3154 -0.3608 C.ar 1 ****1 -0.0497 2 C2 -2.7715 1.6650 -0.4469 C.ar 1 ****1 -0.0568 3 C3 -1.4323 2.0608 -0.3636 C.ar 1 ****1 -0.0353 4 C4 -0.4014 1.1468 -0.1827 C.ar 1 ****1 0.0763 5 C5 -0.7249 -0.2113 -0.0790 C.ar 1 ****1 0.0407 6 C6 -2.0759 -0.6140 -0.2148 C.ar 1 ****1 -0.0463 7 N1 0.8555 1.5926 -0.1195 N.ar 1 ****1 -0.2322 8 C7 1.8307 0.6867 0.0504 C.ar 1 ****1 0.1287 9 N2 1.6380 -0.6371 0.1876 N.ar 1 ****1 -0.2169 10 C8 0.3643 -1.0704 0.1512 C.ar 1 ****1 0.1342 11 C9 3.2397 1.1893 0.0483 C.3 1 ****1 -0.0045 12 N3 0.1904 -2.4643 0.3602 N.pl3 1 ****1 -0.2988 13 C10 -4.5270 -0.1470 -0.4642 C.3 1 ****1 -0.0397 14 C11 -0.6379 -3.0459 1.3553 C.ar 1 ****1 0.0329 15 C12 -0.9205 -2.4044 2.5695 C.ar 1 ****1 -0.0289 16 C13 -1.7342 -3.0131 3.5407 C.ar 1 ****1 0.0566 17 C14 -2.2297 -4.3032 3.3015 C.ar 1 ****1 -0.0500 18 C15 -1.9206 -4.9673 2.1159 C.ar 1 ****1 -0.0595 19 C16 -1.1214 -4.3446 1.1545 C.ar 1 ****1 -0.0405 20 C17 -2.0920 -2.2964 4.8185 C.3 1 ****1 0.4175 21 F1 -1.5588 -1.0471 4.9163 F 1 ****1 -0.1659 22 F2 -3.4378 -2.1382 4.9625 F 1 ****1 -0.1659 23 F3 -1.6760 -2.9677 5.9282 F 1 ****1 -0.1659 24 H -3.5117 2.3731 -0.5722 H 1 ****1 0.0621 25 H -1.2026 3.0641 -0.4389 H 1 ****1 0.0639 26 H -2.3040 -1.6204 -0.2054 H 1 ****1 0.0628 27 H 3.2388 2.2530 -0.0677 H 1 ****1 0.0308 28 H 3.7765 0.7426 -0.7624 H 1 ****1 0.0308 29 H 3.7116 0.9318 0.9735 H 1 ****1 0.0308 30 H 0.6837 -3.0761 -0.2327 H 1 ****1 0.1536 31 H -5.1711 0.7008 -0.5705 H 1 ****1 0.0278 32 H -4.7915 -0.6873 0.4207 H 1 ****1 0.0278 33 H -4.6333 -0.7848 -1.3167 H 1 ****1 0.0278 34 H -0.5244 -1.4694 2.7534 H 1 ****1 0.0642 35 H -2.8262 -4.7630 4.0070 H 1 ****1 0.0623 36 H -2.2822 -5.9192 1.9482 H 1 ****1 0.0618 37 H -0.8842 -4.8479 0.2853 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 15 34 1 37 17 35 1 38 18 36 1 39 19 37 1 @MOLECULE DC-LH-0000520 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1692 1.0966 0.0775 C.ar 1 ****1 -0.0497 2 C2 -2.5824 2.3116 -0.2623 C.ar 1 ****1 -0.0568 3 C3 -1.1896 2.4199 -0.3396 C.ar 1 ****1 -0.0353 4 C4 -0.3502 1.3365 -0.1089 C.ar 1 ****1 0.0763 5 C5 -0.9229 0.0997 0.1975 C.ar 1 ****1 0.0407 6 C6 -2.3366 -0.0028 0.3039 C.ar 1 ****1 -0.0463 7 N1 0.9720 1.5229 -0.1887 N.ar 1 ****1 -0.2322 8 C7 1.7644 0.4688 0.0591 C.ar 1 ****1 0.1287 9 N2 1.3302 -0.7697 0.3360 N.ar 1 ****1 -0.2169 10 C8 -0.0024 -0.9479 0.3863 C.ar 1 ****1 0.1342 11 C9 3.2439 0.6808 -0.0245 C.3 1 ****1 -0.0045 12 N3 -0.4063 -2.2744 0.6690 N.pl3 1 ****1 -0.2988 13 C10 -4.6592 0.9431 0.1388 C.3 1 ****1 -0.0397 14 C11 -1.2871 -3.0460 -0.1282 C.ar 1 ****1 0.0339 15 C12 -2.0623 -4.0313 0.4980 C.ar 1 ****1 -0.0194 16 C13 -2.9317 -4.8255 -0.2512 C.ar 1 ****1 0.0778 17 C14 -2.9993 -4.6668 -1.6327 C.ar 1 ****1 0.1417 18 C15 -2.1987 -3.7282 -2.2750 C.ar 1 ****1 -0.0232 19 C16 -1.3357 -2.9260 -1.5248 C.ar 1 ****1 -0.0377 20 Cl1 -3.9183 -5.9872 0.5494 Cl 1 ****1 -0.0805 21 F1 -3.8306 -5.4173 -2.3702 F 1 ****1 -0.2040 22 H -3.1751 3.1336 -0.4574 H 1 ****1 0.0621 23 H -0.7722 3.3337 -0.5755 H 1 ****1 0.0639 24 H -2.7582 -0.9108 0.5543 H 1 ****1 0.0628 25 H 3.4449 1.7073 -0.2500 H 1 ****1 0.0308 26 H 3.6502 0.0601 -0.7956 H 1 ****1 0.0308 27 H 3.6941 0.4266 0.9123 H 1 ****1 0.0308 28 H -0.0469 -2.6941 1.4838 H 1 ****1 0.1536 29 H -5.1234 1.8864 -0.0601 H 1 ****1 0.0278 30 H -4.9430 0.6043 1.1132 H 1 ****1 0.0278 31 H -4.9746 0.2290 -0.5930 H 1 ****1 0.0278 32 H -1.9899 -4.1704 1.5180 H 1 ****1 0.0652 33 H -2.2421 -3.6250 -3.3009 H 1 ****1 0.0647 34 H -0.7296 -2.2402 -2.0016 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 17 21 1 22 18 19 ar 23 19 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 18 33 1 36 19 34 1 @MOLECULE DC-LH-0000521 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8249 3.3817 -1.0828 C.ar 1 ****1 -0.0497 2 C2 -1.7663 4.2312 -1.3832 C.ar 1 ****1 -0.0568 3 C3 -0.4497 3.8244 -1.1396 C.ar 1 ****1 -0.0353 4 C4 -0.1517 2.5686 -0.6207 C.ar 1 ****1 0.0763 5 C5 -1.1965 1.6843 -0.3476 C.ar 1 ****1 0.0407 6 C6 -2.5380 2.1115 -0.5687 C.ar 1 ****1 -0.0463 7 N1 1.1370 2.2641 -0.4208 N.ar 1 ****1 -0.2322 8 C7 1.4050 1.0451 0.0661 C.ar 1 ****1 0.1287 9 N2 0.4894 0.1083 0.3270 N.ar 1 ****1 -0.2169 10 C8 -0.8063 0.4103 0.1225 C.ar 1 ****1 0.1342 11 C9 2.8389 0.6762 0.2847 C.3 1 ****1 -0.0045 12 N3 -1.7871 -0.5972 0.3209 N.pl3 1 ****1 -0.2988 13 C10 -4.2426 3.7730 -1.3771 C.3 1 ****1 -0.0397 14 C11 -1.6091 -1.9484 0.7060 C.ar 1 ****1 0.0359 15 C12 -2.6493 -2.5967 1.3982 C.ar 1 ****1 0.0012 16 C13 -2.5384 -3.9362 1.7844 C.ar 1 ****1 0.1219 17 C14 -1.3865 -4.6506 1.4611 C.ar 1 ****1 -0.0198 18 C15 -0.3594 -4.0379 0.7491 C.ar 1 ****1 -0.0566 19 C16 -0.4742 -2.6974 0.3730 C.ar 1 ****1 -0.0403 20 O1 -3.4598 -4.6299 2.5205 O.3 1 ****1 -0.4951 21 C17 -4.8071 -4.1866 2.4234 C.3 1 ****1 0.0788 22 H -1.9517 5.1629 -1.7865 H 1 ****1 0.0621 23 H 0.3228 4.4752 -1.3510 H 1 ****1 0.0639 24 H -3.3151 1.4704 -0.3450 H 1 ****1 0.0628 25 H 3.4630 1.5102 0.0401 H 1 ****1 0.0308 26 H 3.0926 -0.1545 -0.3401 H 1 ****1 0.0308 27 H 2.9861 0.4092 1.3103 H 1 ****1 0.0308 28 H -2.7190 -0.3180 0.1699 H 1 ****1 0.1536 29 H -4.2647 4.7717 -1.7604 H 1 ****1 0.0278 30 H -4.8203 3.7233 -0.4778 H 1 ****1 0.0278 31 H -4.6541 3.1031 -2.1029 H 1 ****1 0.0278 32 H -3.5097 -2.0738 1.6248 H 1 ****1 0.0673 33 H -1.2946 -5.6369 1.7505 H 1 ****1 0.0654 34 H 0.4866 -4.5736 0.4992 H 1 ****1 0.0619 35 H 0.2898 -2.2521 -0.1590 H 1 ****1 0.0636 36 H -5.4301 -4.8016 3.0386 H 1 ****1 0.0660 37 H -5.1323 -4.2540 1.4062 H 1 ****1 0.0660 38 H -4.8728 -3.1705 2.7522 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 21 36 1 39 21 37 1 40 21 38 1 @MOLECULE DC-LH-0000522 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9115 -0.0349 0.2480 C.ar 1 ****1 -0.0497 2 C2 -2.7283 1.3058 -0.0698 C.ar 1 ****1 -0.0568 3 C3 -1.4347 1.8263 -0.1877 C.ar 1 ****1 -0.0353 4 C4 -0.3003 1.0391 -0.0224 C.ar 1 ****1 0.0763 5 C5 -0.4644 -0.3182 0.2660 C.ar 1 ****1 0.0407 6 C6 -1.7793 -0.8307 0.4393 C.ar 1 ****1 -0.0463 7 N1 0.9014 1.6113 -0.1508 N.ar 1 ****1 -0.2322 8 C7 1.9819 0.8317 0.0158 C.ar 1 ****1 0.1287 9 N2 1.9478 -0.4879 0.2516 N.ar 1 ****1 -0.2169 10 C8 0.7318 -1.0565 0.3524 C.ar 1 ****1 0.1342 11 C9 3.3262 1.4771 -0.1110 C.3 1 ****1 -0.0045 12 N3 0.7534 -2.4531 0.5671 N.pl3 1 ****1 -0.2988 13 C10 -4.2753 -0.6425 0.3724 C.3 1 ****1 -0.0397 14 C11 -0.0111 -3.4182 -0.1296 C.ar 1 ****1 0.0329 15 C12 -0.3467 -4.6067 0.5284 C.ar 1 ****1 -0.0376 16 C13 -1.1464 -5.5731 -0.0939 C.ar 1 ****1 -0.0484 17 C14 -1.5870 -5.3544 -1.4055 C.ar 1 ****1 -0.0558 18 C15 -1.2117 -4.2011 -2.1029 C.ar 1 ****1 -0.0484 19 C16 -0.4087 -3.2476 -1.4621 C.ar 1 ****1 -0.0376 20 C17 -1.5799 -6.8043 0.6454 C.3 1 ****1 -0.0396 21 C18 -1.6933 -3.9506 -3.5010 C.3 1 ****1 -0.0396 22 H -3.5462 1.9173 -0.2189 H 1 ****1 0.0621 23 H -1.3186 2.8285 -0.4047 H 1 ****1 0.0639 24 H -1.9007 -1.8180 0.7141 H 1 ****1 0.0628 25 H 3.2034 2.5236 -0.2968 H 1 ****1 0.0308 26 H 3.8608 1.0309 -0.9235 H 1 ****1 0.0308 27 H 3.8757 1.3380 0.7965 H 1 ****1 0.0308 28 H 1.3583 -2.7863 1.2688 H 1 ****1 0.1536 29 H -5.0175 0.1076 0.1952 H 1 ****1 0.0278 30 H -4.3995 -1.0415 1.3574 H 1 ****1 0.0278 31 H -4.3829 -1.4276 -0.3466 H 1 ****1 0.0278 32 H 0.0002 -4.7734 1.4860 H 1 ****1 0.0639 33 H -2.1953 -6.0518 -1.8624 H 1 ****1 0.0623 34 H -0.1059 -2.4075 -1.9795 H 1 ****1 0.0639 35 H -1.1492 -6.8024 1.6248 H 1 ****1 0.0278 36 H -1.2528 -7.6733 0.1136 H 1 ****1 0.0278 37 H -2.6469 -6.8154 0.7249 H 1 ****1 0.0278 38 H -2.2883 -4.7780 -3.8269 H 1 ****1 0.0278 39 H -0.8525 -3.8372 -4.1530 H 1 ****1 0.0278 40 H -2.2828 -3.0578 -3.5205 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 19 ar 22 18 21 1 23 19 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 17 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE DC-LH-0000523 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2948 0.8162 -0.1380 C.ar 1 ****1 -0.0497 2 C2 -2.8463 1.9756 -0.7725 C.ar 1 ****1 -0.0568 3 C3 -1.4785 2.2433 -0.8469 C.ar 1 ****1 -0.0353 4 C4 -0.5340 1.3448 -0.3701 C.ar 1 ****1 0.0763 5 C5 -0.9629 0.1405 0.2017 C.ar 1 ****1 0.0407 6 C6 -2.3524 -0.0700 0.3895 C.ar 1 ****1 -0.0463 7 N1 0.7568 1.6699 -0.4808 N.ar 1 ****1 -0.2322 8 C7 1.6577 0.7836 -0.0228 C.ar 1 ****1 0.1287 9 N2 1.3627 -0.4389 0.4514 N.ar 1 ****1 -0.2169 10 C8 0.0573 -0.7680 0.5378 C.ar 1 ****1 0.1342 11 C9 3.0949 1.1974 -0.0875 C.3 1 ****1 -0.0045 12 N3 -0.1933 -2.0759 1.0291 N.pl3 1 ****1 -0.2989 13 C10 -4.7488 0.4445 -0.1205 C.3 1 ****1 -0.0397 14 C11 -1.0299 -3.0860 0.4784 C.ar 1 ****1 0.0324 15 C12 -1.2554 -3.2426 -0.8939 C.ar 1 ****1 -0.0400 16 C13 -2.0465 -4.2996 -1.3782 C.ar 1 ****1 -0.0484 17 C14 -2.5825 -5.2634 -0.5101 C.ar 1 ****1 0.0549 18 C15 -2.3187 -5.1346 0.8597 C.ar 1 ****1 -0.0484 19 C16 -1.5413 -4.0688 1.3398 C.ar 1 ****1 -0.0400 20 C17 -3.3821 -6.4354 -1.0368 C.3 1 ****1 0.4174 21 F1 -3.5629 -6.4082 -2.3880 F 1 ****1 -0.1659 22 F2 -2.7881 -7.6327 -0.7697 F 1 ****1 -0.1659 23 F3 -4.6313 -6.5131 -0.4986 F 1 ****1 -0.1659 24 H -3.5250 2.6339 -1.1861 H 1 ****1 0.0621 25 H -1.1615 3.1312 -1.2667 H 1 ****1 0.0639 26 H -2.6730 -0.8918 0.9250 H 1 ****1 0.0628 27 H 3.1630 2.1888 -0.4844 H 1 ****1 0.0308 28 H 3.6323 0.5223 -0.7201 H 1 ****1 0.0308 29 H 3.5165 1.1771 0.8957 H 1 ****1 0.0308 30 H 0.2741 -2.3159 1.8617 H 1 ****1 0.1536 31 H -5.3237 1.2324 -0.5605 H 1 ****1 0.0278 32 H -5.0660 0.2930 0.8901 H 1 ****1 0.0278 33 H -4.8932 -0.4569 -0.6786 H 1 ****1 0.0278 34 H -0.8359 -2.5741 -1.5588 H 1 ****1 0.0636 35 H -2.2363 -4.3678 -2.3903 H 1 ****1 0.0624 36 H -2.6990 -5.8291 1.5215 H 1 ****1 0.0624 37 H -1.3412 -4.0065 2.3503 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 1 24 20 22 1 25 20 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 15 34 1 37 16 35 1 38 18 36 1 39 19 37 1 @MOLECULE DC-LH-0000524 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8559 0.0258 -0.6162 C.ar 1 ****1 -0.0497 2 C2 -2.6581 1.3980 -0.7282 C.ar 1 ****1 -0.0568 3 C3 -1.3704 1.9351 -0.6123 C.ar 1 ****1 -0.0353 4 C4 -0.2619 1.1343 -0.3595 C.ar 1 ****1 0.0763 5 C5 -0.4467 -0.2385 -0.2139 C.ar 1 ****1 0.0407 6 C6 -1.7506 -0.7886 -0.3545 C.ar 1 ****1 -0.0463 7 N1 0.9384 1.7204 -0.2669 N.ar 1 ****1 -0.2322 8 C7 1.9918 0.9266 -0.0210 C.ar 1 ****1 0.1287 9 N2 1.9316 -0.4065 0.1290 N.ar 1 ****1 -0.2169 10 C8 0.7162 -0.9889 0.0466 C.ar 1 ****1 0.1342 11 C9 3.3380 1.5775 0.0538 C.3 1 ****1 -0.0045 12 N3 0.5982 -2.3933 0.1929 N.pl3 1 ****1 -0.2988 13 C10 -4.2305 -0.5649 -0.7107 C.3 1 ****1 -0.0397 14 C11 1.5302 -3.4115 -0.0663 C.ar 1 ****1 0.0361 15 C12 1.3618 -4.6790 0.5108 C.ar 1 ****1 0.0049 16 C13 2.2135 -5.7607 0.2127 C.ar 1 ****1 0.1632 17 C14 3.2599 -5.5691 -0.7004 C.ar 1 ****1 0.1616 18 C15 3.4221 -4.3084 -1.2911 C.ar 1 ****1 -0.0146 19 C16 2.5799 -3.2429 -0.9652 C.ar 1 ****1 -0.0368 20 O1 4.0723 -6.6202 -1.0345 O.3 1 ****1 -0.4915 21 O2 1.8826 -6.8924 0.9138 O.3 1 ****1 -0.4914 22 C17 5.4110 -6.2759 -1.3815 C.3 1 ****1 0.0790 23 C18 2.6238 -8.0843 0.6977 C.3 1 ****1 0.0790 24 H -3.4626 2.0218 -0.8972 H 1 ****1 0.0621 25 H -1.2402 2.9535 -0.7175 H 1 ****1 0.0639 26 H -1.8832 -1.8078 -0.2617 H 1 ****1 0.0628 27 H 3.2316 2.6334 -0.0823 H 1 ****1 0.0308 28 H 3.9691 1.1807 -0.7136 H 1 ****1 0.0308 29 H 3.7752 1.3835 1.0110 H 1 ****1 0.0308 30 H -0.2735 -2.7040 0.5287 H 1 ****1 0.1536 31 H -4.9387 0.2108 -0.9149 H 1 ****1 0.0278 32 H -4.4789 -1.0400 0.2153 H 1 ****1 0.0278 33 H -4.2549 -1.2870 -1.4999 H 1 ****1 0.0278 34 H 0.5869 -4.8240 1.1768 H 1 ****1 0.0674 35 H 4.1775 -4.1648 -1.9794 H 1 ****1 0.0656 36 H 2.7378 -2.3187 -1.3964 H 1 ****1 0.0637 37 H 5.9563 -7.1640 -1.6236 H 1 ****1 0.0660 38 H 5.8788 -5.7846 -0.5540 H 1 ****1 0.0660 39 H 5.4029 -5.6205 -2.2272 H 1 ****1 0.0660 40 H 2.2361 -8.8633 1.3205 H 1 ****1 0.0660 41 H 3.6522 -7.9136 0.9389 H 1 ****1 0.0660 42 H 2.5416 -8.3743 -0.3290 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 21 1 20 17 18 ar 21 17 20 1 22 18 19 ar 23 19 14 ar 24 20 22 1 25 21 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 15 34 1 37 18 35 1 38 19 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 @MOLECULE DC-LH-0000525 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0037 0.9945 -0.5821 C.ar 1 ****1 -0.0497 2 C2 -2.4596 2.2549 -0.3610 C.ar 1 ****1 -0.0568 3 C3 -1.0827 2.3970 -0.1578 C.ar 1 ****1 -0.0353 4 C4 -0.2139 1.3111 -0.1820 C.ar 1 ****1 0.0763 5 C5 -0.7410 0.0371 -0.4124 C.ar 1 ****1 0.0407 6 C6 -2.1465 -0.1082 -0.5661 C.ar 1 ****1 -0.0463 7 N1 1.0884 1.5318 0.0194 N.ar 1 ****1 -0.2322 8 C7 1.9093 0.4692 0.0014 C.ar 1 ****1 0.1287 9 N2 1.5242 -0.7938 -0.2360 N.ar 1 ****1 -0.2169 10 C8 0.2139 -0.9987 -0.4608 C.ar 1 ****1 0.1342 11 C9 3.3636 0.7107 0.2583 C.3 1 ****1 -0.0045 12 N3 -0.1270 -2.3436 -0.7227 N.pl3 1 ****1 -0.2988 13 C10 -4.4756 0.8039 -0.7878 C.3 1 ****1 -0.0397 14 C11 -0.9516 -2.8247 -1.7650 C.ar 1 ****1 0.0352 15 C12 -1.6498 -4.0212 -1.5640 C.ar 1 ****1 -0.0221 16 C13 -2.5110 -4.5081 -2.5478 C.ar 1 ****1 0.0441 17 C14 -2.6603 -3.8355 -3.7561 C.ar 1 ****1 -0.0249 18 C15 -1.9222 -2.6780 -3.9817 C.ar 1 ****1 0.0441 19 C16 -1.0599 -2.1795 -3.0036 C.ar 1 ****1 -0.0221 20 Cl1 -3.4173 -5.9408 -2.2521 Cl 1 ****1 -0.0834 21 Cl2 -2.0883 -1.8405 -5.4761 Cl 1 ****1 -0.0834 22 H -3.0716 3.0857 -0.3468 H 1 ****1 0.0621 23 H -0.6988 3.3390 0.0158 H 1 ****1 0.0639 24 H -2.5447 -1.0547 -0.6688 H 1 ****1 0.0628 25 H 3.5269 1.7540 0.4307 H 1 ****1 0.0308 26 H 3.9329 0.3962 -0.5914 H 1 ****1 0.0308 27 H 3.6709 0.1546 1.1192 H 1 ****1 0.0308 28 H 0.2502 -3.0189 -0.1137 H 1 ****1 0.1536 29 H -4.9645 1.7555 -0.7693 H 1 ****1 0.0278 30 H -4.8678 0.1862 -0.0072 H 1 ****1 0.0278 31 H -4.6456 0.3339 -1.7340 H 1 ****1 0.0278 32 H -1.5270 -4.5457 -0.6838 H 1 ****1 0.0651 33 H -3.3097 -4.1902 -4.4754 H 1 ****1 0.0647 34 H -0.5006 -1.3332 -3.1936 H 1 ****1 0.0651 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 19 ar 22 18 21 1 23 19 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 17 33 1 36 19 34 1 @MOLECULE DC-LH-0000526 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6698 -0.4270 0.1984 C.ar 1 ****1 -0.0497 2 C2 -2.5560 0.9275 -0.0942 C.ar 1 ****1 -0.0568 3 C3 -1.2915 1.5205 -0.1835 C.ar 1 ****1 -0.0353 4 C4 -0.1192 0.7934 -0.0095 C.ar 1 ****1 0.0763 5 C5 -0.2131 -0.5729 0.2619 C.ar 1 ****1 0.0407 6 C6 -1.4990 -1.1652 0.3920 C.ar 1 ****1 -0.0463 7 N1 1.0510 1.4338 -0.1113 N.ar 1 ****1 -0.2322 8 C7 2.1695 0.7153 0.0717 C.ar 1 ****1 0.1287 9 N2 2.2050 -0.6038 0.3110 N.ar 1 ****1 -0.2169 10 C8 1.0212 -1.2399 0.3858 C.ar 1 ****1 0.1342 11 C9 3.4789 1.4322 -0.0415 C.3 1 ****1 -0.0045 12 N3 1.1171 -2.6307 0.6209 N.pl3 1 ****1 -0.2988 13 C10 -4.0031 -1.1066 0.2835 C.3 1 ****1 -0.0397 14 C11 0.4830 -3.6432 -0.1385 C.ar 1 ****1 0.0351 15 C12 0.1684 -4.8521 0.4894 C.ar 1 ****1 -0.0052 16 C13 -0.4629 -5.8635 -0.2270 C.ar 1 ****1 0.1252 17 C14 -0.7559 -5.7125 -1.5769 C.ar 1 ****1 -0.0263 18 C15 -0.3968 -4.5342 -2.2264 C.ar 1 ****1 -0.0573 19 C16 0.2318 -3.5095 -1.5124 C.ar 1 ****1 -0.0403 20 F1 -0.8031 -6.9988 0.3972 F 1 ****1 -0.2054 21 H -3.4042 1.4956 -0.2457 H 1 ****1 0.0621 22 H -1.2270 2.5306 -0.3851 H 1 ****1 0.0639 23 H -1.5697 -2.1655 0.6356 H 1 ****1 0.0628 24 H 3.3019 2.4702 -0.2317 H 1 ****1 0.0308 25 H 4.0462 1.0138 -0.8465 H 1 ****1 0.0308 26 H 4.0244 1.3251 0.8727 H 1 ****1 0.0308 27 H 1.6738 -2.9205 1.3794 H 1 ****1 0.1536 28 H -4.7797 -0.3914 0.1097 H 1 ****1 0.0278 29 H -4.1237 -1.5348 1.2566 H 1 ****1 0.0278 30 H -4.0575 -1.8788 -0.4552 H 1 ****1 0.0278 31 H 0.4044 -4.9940 1.4840 H 1 ****1 0.0665 32 H -1.2352 -6.4666 -2.0932 H 1 ****1 0.0646 33 H -0.5943 -4.4176 -3.2327 H 1 ****1 0.0619 34 H 0.5140 -2.6456 -2.0012 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 11 24 1 27 11 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 15 31 1 34 17 32 1 35 18 33 1 36 19 34 1 @MOLECULE DC-LH-0000527 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8424 -0.2927 0.0638 C.ar 1 ****1 -0.0497 2 C2 -2.7222 1.0785 -0.1369 C.ar 1 ****1 -0.0568 3 C3 -1.4549 1.6639 -0.2033 C.ar 1 ****1 -0.0353 4 C4 -0.2883 0.9206 -0.0802 C.ar 1 ****1 0.0763 5 C5 -0.3855 -0.4618 0.1336 C.ar 1 ****1 0.0407 6 C6 -1.6760 -1.0492 0.2164 C.ar 1 ****1 -0.0463 7 N1 0.8781 1.5658 -0.1505 N.ar 1 ****1 -0.2322 8 C7 1.9959 0.8461 0.0147 C.ar 1 ****1 0.1287 9 N2 2.0293 -0.4775 0.2320 N.ar 1 ****1 -0.2169 10 C8 0.8480 -1.1232 0.2837 C.ar 1 ****1 0.1342 11 C9 3.3040 1.5690 -0.0603 C.3 1 ****1 -0.0045 12 N3 0.9690 -2.4877 0.6140 N.pl3 1 ****1 -0.2988 13 C10 -4.1810 -0.9645 0.1185 C.3 1 ****1 -0.0397 14 C11 0.3369 -3.6134 0.0474 C.ar 1 ****1 0.0351 15 C12 -0.0468 -3.6883 -1.2929 C.ar 1 ****1 -0.0050 16 C13 -0.6313 -4.8558 -1.7866 C.ar 1 ****1 0.1280 17 C14 -0.8382 -5.9731 -0.9732 C.ar 1 ****1 -0.0151 18 C15 -0.4067 -5.9171 0.3544 C.ar 1 ****1 -0.0544 19 C16 0.1829 -4.7516 0.8522 C.ar 1 ****1 -0.0401 20 F1 -0.9984 -4.8961 -3.0759 F 1 ****1 -0.2052 21 C17 -1.4443 -7.2292 -1.5207 C.3 1 ****1 -0.0370 22 H -3.5672 1.6624 -0.2366 H 1 ****1 0.0621 23 H -1.3836 2.6831 -0.3487 H 1 ****1 0.0639 24 H -1.7553 -2.0627 0.3941 H 1 ****1 0.0628 25 H 3.1268 2.6095 -0.2361 H 1 ****1 0.0308 26 H 3.8886 1.1665 -0.8610 H 1 ****1 0.0308 27 H 3.8318 1.4480 0.8625 H 1 ****1 0.0308 28 H 1.5891 -2.6849 1.3528 H 1 ****1 0.1536 29 H -4.9520 -0.2350 -0.0166 H 1 ****1 0.0278 30 H -4.3027 -1.4402 1.0692 H 1 ****1 0.0278 31 H -4.2439 -1.6980 -0.6580 H 1 ****1 0.0278 32 H 0.1016 -2.8809 -1.9183 H 1 ****1 0.0665 33 H -0.5236 -6.7379 0.9689 H 1 ****1 0.0622 34 H 0.5110 -4.7282 1.8303 H 1 ****1 0.0636 35 H -1.7105 -7.0792 -2.5462 H 1 ****1 0.0278 36 H -2.3197 -7.4776 -0.9577 H 1 ****1 0.0278 37 H -0.7357 -8.0277 -1.4492 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 20 1 20 17 18 ar 21 17 21 1 22 18 19 ar 23 19 14 ar 24 2 22 1 25 3 23 1 26 6 24 1 27 11 25 1 28 11 26 1 29 11 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 13 31 1 34 15 32 1 35 18 33 1 36 19 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE DC-LH-0000528 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7846 -0.2837 0.2763 C.ar 1 ****1 -0.0497 2 C2 -2.6982 1.0181 -0.2122 C.ar 1 ****1 -0.0568 3 C3 -1.4489 1.6304 -0.3612 C.ar 1 ****1 -0.0353 4 C4 -0.2649 0.9672 -0.0665 C.ar 1 ****1 0.0763 5 C5 -0.3380 -0.3517 0.3927 C.ar 1 ****1 0.0407 6 C6 -1.6025 -0.9576 0.5932 C.ar 1 ****1 -0.0463 7 N1 0.8949 1.6066 -0.2450 N.ar 1 ****1 -0.2322 8 C7 2.0201 0.9338 0.0401 C.ar 1 ****1 0.1287 9 N2 2.0665 -0.3399 0.4555 N.ar 1 ****1 -0.2169 10 C8 0.8942 -0.9795 0.6278 C.ar 1 ****1 0.1342 11 C9 3.3231 1.6412 -0.1644 C.3 1 ****1 -0.0045 12 N3 0.9076 -2.3593 0.9824 N.pl3 1 ****1 -0.2989 13 C10 -4.1010 -0.9890 0.3972 C.3 1 ****1 -0.0397 14 C11 1.9331 -3.0235 1.6873 C.ar 1 ****1 0.0324 15 C12 2.1531 -4.3965 1.4981 C.ar 1 ****1 -0.0397 16 C13 3.1563 -5.0675 2.2113 C.ar 1 ****1 -0.0460 17 C14 3.9396 -4.3692 3.1356 C.ar 1 ****1 0.0591 18 C15 3.6690 -3.0214 3.3899 C.ar 1 ****1 -0.0460 19 C16 2.6654 -2.3647 2.6812 C.ar 1 ****1 -0.0397 20 C17 5.0510 -5.0608 3.8317 C.2 1 ****1 0.3389 21 O1 5.1239 -6.2718 3.9901 O.2 1 ****1 -0.2450 22 O2 5.9734 -4.1396 4.2009 O.3 1 ****1 -0.4645 23 C18 7.1142 -4.6544 4.8832 C.3 1 ****1 0.0820 24 H -3.5571 1.5317 -0.4645 H 1 ****1 0.0621 25 H -1.4061 2.6042 -0.7002 H 1 ****1 0.0639 26 H -1.6515 -1.9131 0.9800 H 1 ****1 0.0628 27 H 3.1377 2.6422 -0.4938 H 1 ****1 0.0308 28 H 3.8980 1.1232 -0.9034 H 1 ****1 0.0308 29 H 3.8652 1.6638 0.7578 H 1 ****1 0.0308 30 H 0.1300 -2.8985 0.7105 H 1 ****1 0.1536 31 H -4.8897 -0.3231 0.1153 H 1 ****1 0.0278 32 H -4.2452 -1.3043 1.4094 H 1 ****1 0.0278 33 H -4.1084 -1.8434 -0.2470 H 1 ****1 0.0278 34 H 1.5693 -4.9185 0.8260 H 1 ****1 0.0636 35 H 3.3165 -6.0748 2.0545 H 1 ****1 0.0626 36 H 4.2135 -2.5123 4.1036 H 1 ****1 0.0626 37 H 2.4587 -1.3759 2.8927 H 1 ****1 0.0636 38 H 7.7760 -3.8502 5.1285 H 1 ****1 0.0661 39 H 7.6215 -5.3539 4.2522 H 1 ****1 0.0661 40 H 6.8014 -5.1454 5.7809 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 1 25 22 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 15 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @MOLECULE DC-LH-0000529 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6591 -0.3682 0.2513 C.ar 1 ****1 -0.0497 2 C2 -2.5813 0.9644 -0.1429 C.ar 1 ****1 -0.0568 3 C3 -1.3347 1.5894 -0.2548 C.ar 1 ****1 -0.0353 4 C4 -0.1453 0.9133 -0.0125 C.ar 1 ****1 0.0763 5 C5 -0.2044 -0.4330 0.3638 C.ar 1 ****1 0.0407 6 C6 -1.4718 -1.0535 0.5234 C.ar 1 ****1 -0.0463 7 N1 1.0066 1.5715 -0.1640 N.ar 1 ****1 -0.2322 8 C7 2.1396 0.8894 0.0582 C.ar 1 ****1 0.1287 9 N2 2.2018 -0.4100 0.3827 N.ar 1 ****1 -0.2169 10 C8 1.0407 -1.0747 0.5236 C.ar 1 ****1 0.1342 11 C9 3.4344 1.6240 -0.0960 C.3 1 ****1 -0.0045 12 N3 1.0526 -2.4707 0.8189 N.pl3 1 ****1 -0.2989 13 C10 -3.9710 -1.0886 0.3324 C.3 1 ****1 -0.0397 14 C11 2.1672 -3.3203 1.0062 C.ar 1 ****1 0.0324 15 C12 3.3648 -2.8968 1.5925 C.ar 1 ****1 -0.0398 16 C13 4.4389 -3.7804 1.7666 C.ar 1 ****1 -0.0479 17 C14 4.3134 -5.1190 1.3865 C.ar 1 ****1 0.0368 18 C15 3.1089 -5.5654 0.8379 C.ar 1 ****1 -0.0479 19 C16 2.0416 -4.6777 0.6693 C.ar 1 ****1 -0.0398 20 C17 5.4341 -6.0942 1.5036 C.2 1 ****1 0.2438 21 O1 5.5030 -7.0365 0.7289 O.2 1 ****1 -0.2702 22 N4 6.3312 -5.8772 2.5299 N.am 1 ****1 -0.3144 23 C18 7.4401 -6.7703 2.7648 C.3 1 ****1 0.0004 24 H -3.4434 1.4915 -0.3526 H 1 ****1 0.0621 25 H -1.2974 2.5845 -0.5260 H 1 ****1 0.0639 26 H -1.5171 -2.0323 0.8475 H 1 ****1 0.0628 27 H 3.2375 2.6436 -0.3539 H 1 ****1 0.0308 28 H 4.0144 1.1660 -0.8698 H 1 ****1 0.0308 29 H 3.9770 1.5876 0.8255 H 1 ****1 0.0308 30 H 0.1696 -2.8980 0.9033 H 1 ****1 0.1536 31 H -4.7648 -0.4119 0.0940 H 1 ****1 0.0278 32 H -4.1098 -1.4662 1.3239 H 1 ****1 0.0278 33 H -3.9748 -1.9020 -0.3628 H 1 ****1 0.0278 34 H 3.4590 -1.9169 1.9022 H 1 ****1 0.0636 35 H 5.3235 -3.4418 2.1761 H 1 ****1 0.0626 36 H 3.0063 -6.5530 0.5563 H 1 ****1 0.0626 37 H 1.1468 -5.0259 0.2910 H 1 ****1 0.0636 38 H 6.2118 -5.0948 3.1154 H 1 ****1 0.1487 39 H 7.4207 -7.5604 2.0436 H 1 ****1 0.0426 40 H 7.3629 -7.1835 3.7488 H 1 ****1 0.0426 41 H 8.3589 -6.2290 2.6763 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 11 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 13 33 1 36 15 34 1 37 16 35 1 38 18 36 1 39 19 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 @MOLECULE DC-LH-0000530 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0891 0.4411 -0.1721 C.ar 1 ****1 -0.0497 2 C2 -2.7151 1.6563 -0.7403 C.ar 1 ****1 -0.0568 3 C3 -1.3711 2.0456 -0.7428 C.ar 1 ****1 -0.0353 4 C4 -0.3699 1.2327 -0.2274 C.ar 1 ****1 0.0763 5 C5 -0.7312 -0.0026 0.3191 C.ar 1 ****1 0.0407 6 C6 -2.0969 -0.3710 0.3795 C.ar 1 ****1 -0.0463 7 N1 0.8973 1.6497 -0.2918 N.ar 1 ****1 -0.2322 8 C7 1.8418 0.8304 0.1940 C.ar 1 ****1 0.1287 9 N2 1.6108 -0.3894 0.7044 N.ar 1 ****1 -0.2169 10 C8 0.3309 -0.8086 0.7589 C.ar 1 ****1 0.1342 11 C9 3.2628 1.2942 0.1032 C.3 1 ****1 -0.0045 12 N3 0.0344 -2.1233 1.2287 N.pl3 1 ****1 -0.2989 13 C10 -4.5035 -0.0496 -0.2279 C.3 1 ****1 -0.0397 14 C11 0.8848 -2.9858 1.9497 C.ar 1 ****1 0.0324 15 C12 0.7145 -4.3761 1.8662 C.ar 1 ****1 -0.0399 16 C13 1.5495 -5.2433 2.5814 C.ar 1 ****1 -0.0511 17 C14 2.5519 -4.7264 3.4081 C.ar 1 ****1 -0.0026 18 C15 2.6716 -3.3444 3.5681 C.ar 1 ****1 -0.0511 19 C16 1.8341 -2.4892 2.8503 C.ar 1 ****1 -0.0399 20 C17 3.4409 -5.6686 4.1266 C.2 1 ****1 0.0717 21 O1 3.0754 -6.7729 4.5033 O.co2 1 ****1 -0.5446 22 O2 4.7032 -5.2166 4.2760 O.co2 1 ****1 -0.5446 23 H -3.4302 2.2706 -1.1601 H 1 ****1 0.0621 24 H -1.1163 2.9637 -1.1393 H 1 ****1 0.0639 25 H -2.3635 -1.2555 0.8395 H 1 ****1 0.0628 26 H 3.2910 2.2765 -0.3201 H 1 ****1 0.0308 27 H 3.8183 0.6224 -0.5173 H 1 ****1 0.0308 28 H 3.6944 1.3151 1.0820 H 1 ****1 0.0308 29 H -0.8658 -2.4666 1.0264 H 1 ****1 0.1536 30 H -5.1227 0.6976 -0.6787 H 1 ****1 0.0278 31 H -4.8509 -0.2498 0.7642 H 1 ****1 0.0278 32 H -4.5470 -0.9470 -0.8089 H 1 ****1 0.0278 33 H -0.0343 -4.7638 1.2712 H 1 ****1 0.0636 34 H 1.4251 -6.2644 2.4984 H 1 ****1 0.0625 35 H 3.3766 -2.9570 4.2146 H 1 ****1 0.0625 36 H 1.9165 -1.4695 2.9864 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 ar 24 20 22 ar 25 2 23 1 26 3 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 13 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 1 @MOLECULE DC-LH-0000531 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3429 -0.6214 -0.0668 C.ar 1 ****1 -0.0497 2 C2 -2.3968 0.7548 -0.2690 C.ar 1 ****1 -0.0568 3 C3 -1.2134 1.4912 -0.3795 C.ar 1 ****1 -0.0353 4 C4 0.0374 0.8982 -0.2722 C.ar 1 ****1 0.0763 5 C5 0.1127 -0.4892 -0.0804 C.ar 1 ****1 0.0407 6 C6 -1.0897 -1.2412 -0.0053 C.ar 1 ****1 -0.0463 7 N1 1.1143 1.6847 -0.3505 N.ar 1 ****1 -0.2322 8 C7 2.3095 1.0986 -0.2162 C.ar 1 ****1 0.1287 9 N2 2.4956 -0.2120 -0.0284 N.ar 1 ****1 -0.2169 10 C8 1.4151 -1.0106 0.0413 C.ar 1 ****1 0.1342 11 C9 3.5362 1.9491 -0.3170 C.3 1 ****1 -0.0045 12 N3 1.6081 -2.4123 0.2161 N.pl3 1 ****1 -0.2989 13 C10 -3.5878 -1.4390 0.1051 C.3 1 ****1 -0.0397 14 C11 2.8443 -3.0959 0.3210 C.ar 1 ****1 0.0324 15 C12 3.9920 -2.6734 -0.3600 C.ar 1 ****1 -0.0398 16 C13 5.2064 -3.3483 -0.2343 C.ar 1 ****1 -0.0479 17 C14 5.2848 -4.5122 0.5351 C.ar 1 ****1 0.0368 18 C15 4.1370 -4.9840 1.1791 C.ar 1 ****1 -0.0479 19 C16 2.9288 -4.2781 1.0744 C.ar 1 ****1 -0.0398 20 C17 6.5780 -5.2281 0.6948 C.2 1 ****1 0.2441 21 O1 6.8081 -5.8725 1.7189 O.2 1 ****1 -0.2702 22 N4 7.4540 -5.1292 -0.3664 N.am 1 ****1 -0.3116 23 C18 8.7130 -5.8379 -0.4006 C.3 1 ****1 0.0091 24 C19 8.5457 -7.2116 -1.0224 C.3 1 ****1 -0.0495 25 H -3.3097 1.2313 -0.3373 H 1 ****1 0.0621 26 H -1.2715 2.5080 -0.5462 H 1 ****1 0.0639 27 H -1.0382 -2.2668 0.0969 H 1 ****1 0.0628 28 H 3.2514 2.9697 -0.4654 H 1 ****1 0.0308 29 H 4.1308 1.6208 -1.1438 H 1 ****1 0.0308 30 H 4.1038 1.8649 0.5862 H 1 ****1 0.0308 31 H 0.7948 -2.9645 0.2695 H 1 ****1 0.1536 32 H -4.4452 -0.8035 0.0287 H 1 ****1 0.0278 33 H -3.5763 -1.9084 1.0666 H 1 ****1 0.0278 34 H -3.6303 -2.1886 -0.6573 H 1 ****1 0.0278 35 H 3.9384 -1.8426 -0.9699 H 1 ****1 0.0636 36 H 6.0481 -2.9876 -0.7101 H 1 ****1 0.0626 37 H 4.1784 -5.8538 1.7330 H 1 ****1 0.0626 38 H 2.0894 -4.6332 1.5584 H 1 ****1 0.0636 39 H 7.2125 -4.5546 -1.1284 H 1 ****1 0.1490 40 H 9.0799 -5.9482 0.5985 H 1 ****1 0.0459 41 H 9.4046 -5.2767 -0.9936 H 1 ****1 0.0459 42 H 7.8558 -7.7853 -0.4394 H 1 ****1 0.0245 43 H 9.4924 -7.7096 -1.0469 H 1 ****1 0.0245 44 H 8.1709 -7.1086 -2.0193 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 13 34 1 37 15 35 1 38 16 36 1 39 18 37 1 40 19 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @MOLECULE DC-LH-0000532 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5315 -0.8069 0.5452 C.ar 1 ****1 -0.0497 2 C2 -3.4414 -1.4238 1.3987 C.ar 1 ****1 -0.0568 3 C3 -3.1292 -2.6539 1.9858 C.ar 1 ****1 -0.0353 4 C4 -1.9186 -3.2937 1.7581 C.ar 1 ****1 0.0763 5 C5 -0.9861 -2.6833 0.9104 C.ar 1 ****1 0.0407 6 C6 -1.3112 -1.4427 0.2989 C.ar 1 ****1 -0.0463 7 N1 -1.7011 -4.4688 2.3542 N.ar 1 ****1 -0.2322 8 C7 -0.5294 -5.0711 2.1126 C.ar 1 ****1 0.1287 9 N2 0.4460 -4.5632 1.3488 N.ar 1 ****1 -0.2169 10 C8 0.2247 -3.3820 0.7435 C.ar 1 ****1 0.1342 11 C9 -0.2880 -6.4124 2.7308 C.3 1 ****1 -0.0045 12 N3 1.2233 -2.8390 -0.1149 N.pl3 1 ****1 -0.2989 13 C10 -2.8323 0.5147 -0.0947 C.3 1 ****1 -0.0397 14 C11 2.4688 -3.4081 -0.4614 C.ar 1 ****1 0.0324 15 C12 3.5456 -2.5597 -0.7635 C.ar 1 ****1 -0.0398 16 C13 4.8019 -3.0792 -1.0976 C.ar 1 ****1 -0.0479 17 C14 4.9942 -4.4627 -1.1397 C.ar 1 ****1 0.0368 18 C15 3.9120 -5.3159 -0.9205 C.ar 1 ****1 -0.0479 19 C16 2.6604 -4.7879 -0.5939 C.ar 1 ****1 -0.0398 20 C17 6.3281 -5.0784 -1.3836 C.2 1 ****1 0.2441 21 O1 6.4218 -6.1676 -1.9229 O.2 1 ****1 -0.2702 22 N4 7.4038 -4.3616 -0.9020 N.am 1 ****1 -0.3114 23 C18 8.7612 -4.8495 -1.0036 C.3 1 ****1 0.0116 24 C19 9.4191 -4.4258 -2.3120 C.3 1 ****1 -0.0402 25 C20 9.4688 -2.9125 -2.4742 C.3 1 ****1 -0.0639 26 H -4.3478 -0.9727 1.5987 H 1 ****1 0.0621 27 H -3.8209 -3.1003 2.6082 H 1 ****1 0.0639 28 H -0.6320 -1.0015 -0.3407 H 1 ****1 0.0628 29 H -1.1411 -6.6966 3.3108 H 1 ****1 0.0308 30 H 0.5734 -6.3636 3.3637 H 1 ****1 0.0308 31 H -0.1236 -7.1361 1.9600 H 1 ****1 0.0308 32 H 1.0213 -1.9622 -0.5145 H 1 ****1 0.1536 33 H -3.8042 0.8444 0.2077 H 1 ****1 0.0278 34 H -2.8065 0.4097 -1.1593 H 1 ****1 0.0278 35 H -2.1008 1.2335 0.2105 H 1 ****1 0.0278 36 H 3.4089 -1.5371 -0.7390 H 1 ****1 0.0636 37 H 5.5845 -2.4417 -1.3123 H 1 ****1 0.0626 38 H 4.0363 -6.3373 -0.9996 H 1 ****1 0.0626 39 H 1.8631 -5.4268 -0.4479 H 1 ****1 0.0636 40 H 7.2421 -3.4893 -0.4751 H 1 ****1 0.1490 41 H 8.7497 -5.9182 -0.9520 H 1 ****1 0.0462 42 H 9.3260 -4.4313 -0.1968 H 1 ****1 0.0462 43 H 8.8625 -4.8405 -3.1263 H 1 ****1 0.0278 44 H 10.4266 -4.7858 -2.3016 H 1 ****1 0.0278 45 H 8.4726 -2.5223 -2.4880 H 1 ****1 0.0230 46 H 9.9603 -2.6682 -3.3927 H 1 ****1 0.0230 47 H 10.0085 -2.4836 -1.6558 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 15 36 1 39 16 37 1 40 18 38 1 41 19 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 @MOLECULE DC-LH-0000533 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0145 -1.5436 0.1840 C.ar 1 ****1 -0.0497 2 C2 -3.9258 -2.2647 0.9496 C.ar 1 ****1 -0.0568 3 C3 -3.5421 -3.4698 1.5476 C.ar 1 ****1 -0.0353 4 C4 -2.2610 -3.9882 1.4116 C.ar 1 ****1 0.0763 5 C5 -1.3268 -3.2719 0.6543 C.ar 1 ****1 0.0407 6 C6 -1.7191 -2.0502 0.0394 C.ar 1 ****1 -0.0463 7 N1 -1.9770 -5.1499 2.0090 N.ar 1 ****1 -0.2322 8 C7 -0.7372 -5.6339 1.8530 C.ar 1 ****1 0.1287 9 N2 0.2391 -5.0236 1.1729 N.ar 1 ****1 -0.2169 10 C8 -0.0455 -3.8523 0.5783 C.ar 1 ****1 0.1342 11 C9 -0.3959 -6.9359 2.5057 C.3 1 ****1 -0.0045 12 N3 0.9709 -3.1899 -0.1600 N.pl3 1 ****1 -0.2989 13 C10 -3.3999 -0.2547 -0.4785 C.3 1 ****1 -0.0397 14 C11 2.2914 -3.6243 -0.4088 C.ar 1 ****1 0.0324 15 C12 3.2897 -2.6553 -0.5829 C.ar 1 ****1 -0.0398 16 C13 4.5986 -3.0171 -0.9057 C.ar 1 ****1 -0.0479 17 C14 4.9345 -4.3679 -1.0654 C.ar 1 ****1 0.0368 18 C15 3.9472 -5.3426 -0.9123 C.ar 1 ****1 -0.0479 19 C16 2.6372 -4.9700 -0.5917 C.ar 1 ****1 -0.0398 20 C17 6.3168 -4.7856 -1.4539 C.2 1 ****1 0.2443 21 O1 6.5052 -5.8038 -2.0931 O.2 1 ****1 -0.2702 22 N4 7.3139 -3.9366 -1.0210 N.am 1 ****1 -0.3090 23 C18 8.7132 -4.1920 -1.2844 C.3 1 ****1 0.0178 24 C19 9.3575 -5.0639 -0.2113 C.3 1 ****1 -0.0469 25 C20 9.2970 -4.4371 1.1756 C.3 1 ****1 -0.0469 26 H -4.8866 -1.9098 1.0765 H 1 ****1 0.0621 27 H -4.2342 -3.9909 2.1084 H 1 ****1 0.0639 28 H -1.0326 -1.5264 -0.5257 H 1 ****1 0.0628 29 H -1.2573 -7.3170 3.0133 H 1 ****1 0.0308 30 H 0.3954 -6.7852 3.2099 H 1 ****1 0.0308 31 H -0.0818 -7.6368 1.7607 H 1 ****1 0.0308 32 H 0.7240 -2.3189 -0.5469 H 1 ****1 0.1536 33 H -4.4221 -0.0308 -0.2554 H 1 ****1 0.0278 34 H -3.2781 -0.3477 -1.5374 H 1 ****1 0.0278 35 H -2.7745 0.5339 -0.1153 H 1 ****1 0.0278 36 H 3.0526 -1.6572 -0.4705 H 1 ****1 0.0636 37 H 5.3197 -2.2889 -1.0268 H 1 ****1 0.0626 38 H 4.1838 -6.3395 -1.0357 H 1 ****1 0.0626 39 H 1.9134 -5.6983 -0.4882 H 1 ****1 0.0636 40 H 7.0648 -3.1293 -0.5156 H 1 ****1 0.1493 41 H 8.8867 -3.9214 -2.3049 H 1 ****1 0.0493 42 H 8.7833 -5.0035 0.6896 H 1 ****1 0.0247 43 H 10.3533 -4.7205 -0.0232 H 1 ****1 0.0247 44 H 9.3879 -6.0792 -0.5475 H 1 ****1 0.0247 45 H 8.4710 -4.8748 1.6963 H 1 ****1 0.0247 46 H 9.5093 -3.4735 1.5895 H 1 ****1 0.0247 47 H 10.1565 -5.0662 1.2772 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 23 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 11 29 1 32 11 30 1 33 11 31 1 34 12 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 15 36 1 39 16 37 1 40 18 38 1 41 19 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 @MOLECULE DC-LH-0000534 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7506 0.1645 0.8720 C.ar 1 ****1 -0.0497 2 C2 -1.6621 1.1752 1.8260 C.ar 1 ****1 -0.0568 3 C3 -0.4100 1.6134 2.2678 C.ar 1 ****1 -0.0353 4 C4 0.7716 1.0400 1.8179 C.ar 1 ****1 0.0763 5 C5 0.6988 -0.0209 0.9062 C.ar 1 ****1 0.0407 6 C6 -0.5687 -0.4211 0.4064 C.ar 1 ****1 -0.0463 7 N1 1.9269 1.5112 2.2950 N.ar 1 ****1 -0.2322 8 C7 3.0499 0.9120 1.8793 C.ar 1 ****1 0.1287 9 N2 3.0929 -0.1432 1.0580 N.ar 1 ****1 -0.2169 10 C8 1.9293 -0.6297 0.5929 C.ar 1 ****1 0.1342 11 C9 4.3609 1.4488 2.3585 C.3 1 ****1 -0.0045 12 N3 1.9393 -1.8169 -0.1973 N.pl3 1 ****1 -0.2989 13 C10 -3.0795 -0.3483 0.4047 C.3 1 ****1 -0.0397 14 C11 3.0669 -2.5709 -0.6052 C.ar 1 ****1 0.0324 15 C12 2.9241 -3.9481 -0.8459 C.ar 1 ****1 -0.0398 16 C13 3.9966 -4.7175 -1.3188 C.ar 1 ****1 -0.0479 17 C14 5.2302 -4.1144 -1.5789 C.ar 1 ****1 0.0368 18 C15 5.3741 -2.7392 -1.3717 C.ar 1 ****1 -0.0479 19 C16 4.3019 -1.9821 -0.8946 C.ar 1 ****1 -0.0398 20 C17 6.3533 -4.9383 -2.1171 C.2 1 ****1 0.2443 21 O1 6.1248 -5.9530 -2.7552 O.2 1 ****1 -0.2702 22 N4 7.6207 -4.4626 -1.8214 N.am 1 ****1 -0.3085 23 C18 8.8211 -5.1100 -2.2406 C.3 1 ****1 0.0235 24 C19 9.8283 -5.5544 -1.2171 C.3 1 ****1 -0.0328 25 C20 10.1417 -4.3960 -2.1168 C.3 1 ****1 -0.0328 26 H -2.5214 1.6011 2.2072 H 1 ****1 0.0621 27 H -0.3628 2.3869 2.9492 H 1 ****1 0.0639 28 H -0.6188 -1.1581 -0.3143 H 1 ****1 0.0628 29 H 4.1895 2.2854 3.0033 H 1 ****1 0.0308 30 H 4.9473 1.7597 1.5192 H 1 ****1 0.0308 31 H 4.8838 0.6856 2.8960 H 1 ****1 0.0308 32 H 1.0617 -2.1506 -0.4933 H 1 ****1 0.1536 33 H -3.8621 0.2183 0.8644 H 1 ****1 0.0278 34 H -3.1792 -1.3788 0.6749 H 1 ****1 0.0278 35 H -3.1456 -0.2504 -0.6587 H 1 ****1 0.0278 36 H 2.0135 -4.4013 -0.6714 H 1 ****1 0.0636 37 H 3.8749 -5.7303 -1.4749 H 1 ****1 0.0626 38 H 6.2770 -2.2814 -1.5722 H 1 ****1 0.0626 39 H 4.4235 -0.9672 -0.7528 H 1 ****1 0.0636 40 H 7.6969 -3.6346 -1.2945 H 1 ****1 0.1493 41 H 8.2893 -5.5866 -3.0375 H 1 ****1 0.0498 42 H 10.3438 -6.4836 -1.3429 H 1 ****1 0.0284 43 H 9.8126 -5.7056 -0.1579 H 1 ****1 0.0284 44 H 10.1780 -3.4036 -1.7184 H 1 ****1 0.0284 45 H 10.9374 -4.1547 -2.7903 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 23 25 1 28 25 24 1 29 2 26 1 30 3 27 1 31 6 28 1 32 11 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 13 35 1 39 15 36 1 40 16 37 1 41 18 38 1 42 19 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0000535 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5197 -0.9005 -1.3108 C.ar 1 ****1 -0.0497 2 C2 -3.6760 -1.5671 -0.9139 C.ar 1 ****1 -0.0568 3 C3 -3.5865 -2.7755 -0.2145 C.ar 1 ****1 -0.0353 4 C4 -2.3660 -3.3515 0.1096 C.ar 1 ****1 0.0763 5 C5 -1.1944 -2.6906 -0.2768 C.ar 1 ****1 0.0407 6 C6 -1.2824 -1.4666 -0.9915 C.ar 1 ****1 -0.0463 7 N1 -2.3629 -4.5217 0.7563 N.ar 1 ****1 -0.2322 8 C7 -1.1707 -5.0694 1.0256 C.ar 1 ****1 0.1287 9 N2 0.0080 -4.5181 0.7144 N.ar 1 ****1 -0.2169 10 C8 0.0028 -3.3451 0.0571 C.ar 1 ****1 0.1342 11 C9 -1.1380 -6.3983 1.7128 C.3 1 ****1 -0.0045 12 N3 1.2331 -2.7765 -0.3611 N.pl3 1 ****1 -0.2989 13 C10 -2.5848 0.3879 -2.0744 C.3 1 ****1 -0.0397 14 C11 2.4803 -3.3957 -0.5735 C.ar 1 ****1 0.0324 15 C12 3.5767 -2.6046 -0.9516 C.ar 1 ****1 -0.0398 16 C13 4.8201 -3.1819 -1.2419 C.ar 1 ****1 -0.0479 17 C14 4.9815 -4.5691 -1.1758 C.ar 1 ****1 0.0368 18 C15 3.8859 -5.3684 -0.8475 C.ar 1 ****1 -0.0479 19 C16 2.6477 -4.7834 -0.5836 C.ar 1 ****1 -0.0398 20 C17 6.3167 -5.1676 -1.4380 C.2 1 ****1 0.2441 21 O1 7.3382 -4.5134 -1.2261 O.2 1 ****1 -0.2702 22 N4 6.3159 -6.4534 -1.9214 N.am 1 ****1 -0.3111 23 C18 7.5282 -7.1653 -2.2404 C.3 1 ****1 0.0147 24 C19 7.2675 -8.6331 -2.1017 C.3 1 ****1 -0.0254 25 C20 6.8072 -9.2067 -0.7814 C.3 1 ****1 -0.0485 26 C21 8.1874 -9.5094 -1.2899 C.3 1 ****1 -0.0485 27 H -4.6017 -1.1686 -1.1362 H 1 ****1 0.0621 28 H -4.4558 -3.2538 0.0695 H 1 ****1 0.0639 29 H -0.4162 -0.9859 -1.2807 H 1 ****1 0.0628 30 H -2.1386 -6.7256 1.9042 H 1 ****1 0.0308 31 H -0.6090 -6.3082 2.6385 H 1 ****1 0.0308 32 H -0.6430 -7.1113 1.0870 H 1 ****1 0.0308 33 H 1.2123 -1.8063 -0.5273 H 1 ****1 0.1536 34 H -3.6081 0.6627 -2.2238 H 1 ****1 0.0278 35 H -2.1065 0.2646 -3.0235 H 1 ****1 0.0278 36 H -2.0864 1.1561 -1.5209 H 1 ****1 0.0278 37 H 3.4651 -1.5807 -1.0170 H 1 ****1 0.0636 38 H 5.6178 -2.5823 -1.5048 H 1 ****1 0.0626 39 H 3.9920 -6.3938 -0.7999 H 1 ****1 0.0626 40 H 1.8352 -5.3899 -0.3911 H 1 ****1 0.0636 41 H 5.4526 -6.9072 -2.0554 H 1 ****1 0.1490 42 H 8.3068 -6.8718 -1.5676 H 1 ****1 0.0465 43 H 7.8334 -6.9399 -3.2409 H 1 ****1 0.0465 44 H 6.9018 -8.6480 -3.1072 H 1 ****1 0.0316 45 H 6.0636 -9.9758 -0.7625 H 1 ****1 0.0269 46 H 6.4072 -8.7974 0.1227 H 1 ****1 0.0269 47 H 8.4265 -10.4946 -1.6321 H 1 ****1 0.0269 48 H 9.1768 -9.4048 -0.8961 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 24 1 30 2 27 1 31 3 28 1 32 6 29 1 33 11 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 13 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 19 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000536 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1844 -1.4002 2.0228 C.ar 1 ****1 -0.0497 2 C2 -3.4149 -2.0114 1.7981 C.ar 1 ****1 -0.0568 3 C3 -3.4893 -3.1696 1.0155 C.ar 1 ****1 -0.0353 4 C4 -2.3638 -3.7395 0.4322 C.ar 1 ****1 0.0763 5 C5 -1.1210 -3.1353 0.6519 C.ar 1 ****1 0.0407 6 C6 -1.0408 -1.9801 1.4688 C.ar 1 ****1 -0.0463 7 N1 -2.5088 -4.8421 -0.3085 N.ar 1 ****1 -0.2322 8 C7 -1.4016 -5.3673 -0.8540 C.ar 1 ****1 0.1287 9 N2 -0.1658 -4.8657 -0.7156 N.ar 1 ****1 -0.2169 10 C8 -0.0236 -3.7502 0.0239 C.ar 1 ****1 0.1342 11 C9 -1.5408 -6.6541 -1.6057 C.3 1 ****1 -0.0045 12 N3 1.2665 -3.1583 0.1734 N.pl3 1 ****1 -0.2989 13 C10 -2.0586 -0.1515 2.8415 C.3 1 ****1 -0.0397 14 C11 2.5152 -3.6959 -0.2069 C.ar 1 ****1 0.0324 15 C12 3.5846 -2.8294 -0.4886 C.ar 1 ****1 -0.0398 16 C13 4.8257 -3.3251 -0.9093 C.ar 1 ****1 -0.0479 17 C14 5.0121 -4.7013 -1.0490 C.ar 1 ****1 0.0368 18 C15 3.9934 -5.5741 -0.6459 C.ar 1 ****1 -0.0479 19 C16 2.7672 -5.0699 -0.2109 C.ar 1 ****1 -0.0398 20 C17 6.2778 -5.2277 -1.6378 C.2 1 ****1 0.2443 21 O1 7.3276 -4.5957 -1.5471 O.2 1 ****1 -0.2702 22 N4 6.1429 -6.4251 -2.3086 N.am 1 ****1 -0.3085 23 C18 7.2361 -7.1088 -2.9697 C.3 1 ****1 0.0234 24 C19 6.7568 -8.4061 -3.6462 C.3 1 ****1 -0.0345 25 C20 7.7428 -9.4997 -3.2418 C.3 1 ****1 -0.0513 26 C21 8.9485 -8.7613 -2.6878 C.3 1 ****1 -0.0513 27 C22 8.3291 -7.5579 -1.9987 C.3 1 ****1 -0.0345 28 H -4.2726 -1.6104 2.2087 H 1 ****1 0.0621 29 H -4.4086 -3.6143 0.8671 H 1 ****1 0.0639 30 H -0.1181 -1.5585 1.6585 H 1 ****1 0.0628 31 H -2.5721 -6.9372 -1.6401 H 1 ****1 0.0308 32 H -0.9774 -7.4182 -1.1121 H 1 ****1 0.0308 33 H -1.1724 -6.5267 -2.6022 H 1 ****1 0.0308 34 H 1.2881 -2.2677 0.5923 H 1 ****1 0.1536 35 H -3.0267 0.1498 3.1834 H 1 ****1 0.0278 36 H -1.6338 0.6266 2.2424 H 1 ****1 0.0278 37 H -1.4256 -0.3394 3.6835 H 1 ****1 0.0278 38 H 3.4539 -1.8111 -0.3840 H 1 ****1 0.0636 39 H 5.5999 -2.6745 -1.1153 H 1 ****1 0.0626 40 H 4.1503 -6.5938 -0.6708 H 1 ****1 0.0626 41 H 2.0355 -5.7218 0.1127 H 1 ****1 0.0636 42 H 5.2507 -6.8400 -2.3401 H 1 ****1 0.1493 43 H 7.6139 -6.3942 -3.6708 H 1 ****1 0.0498 44 H 6.7524 -8.2880 -4.7097 H 1 ****1 0.0283 45 H 5.7608 -8.6537 -3.3435 H 1 ****1 0.0283 46 H 8.0205 -10.0878 -4.0914 H 1 ****1 0.0266 47 H 7.3218 -10.1736 -2.5252 H 1 ****1 0.0266 48 H 9.6070 -8.4567 -3.4743 H 1 ****1 0.0266 49 H 9.5440 -9.3612 -2.0318 H 1 ****1 0.0266 50 H 9.0545 -6.7843 -1.8560 H 1 ****1 0.0283 51 H 7.9507 -7.7865 -1.0243 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 23 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 18 40 1 44 19 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000537 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0500 -2.2382 -1.6498 C.ar 1 ****1 -0.0497 2 C2 -4.0646 -2.9291 -0.9923 C.ar 1 ****1 -0.0568 3 C3 -3.7530 -3.8127 0.0457 C.ar 1 ****1 -0.0353 4 C4 -2.4460 -4.0351 0.4563 C.ar 1 ****1 0.0763 5 C5 -1.4134 -3.3495 -0.1936 C.ar 1 ****1 0.0407 6 C6 -1.7272 -2.4543 -1.2502 C.ar 1 ****1 -0.0463 7 N1 -2.2300 -4.9152 1.4376 N.ar 1 ****1 -0.2322 8 C7 -0.9578 -5.1423 1.7913 C.ar 1 ****1 0.1287 9 N2 0.1072 -4.5449 1.2399 N.ar 1 ****1 -0.2169 10 C8 -0.1152 -3.6639 0.2450 C.ar 1 ****1 0.1342 11 C9 -0.6991 -6.1668 2.8512 C.3 1 ****1 -0.0045 12 N3 0.9953 -3.0878 -0.4212 N.pl3 1 ****1 -0.2989 13 C10 -3.3523 -1.3092 -2.7868 C.3 1 ****1 -0.0397 14 C11 2.2764 -3.6345 -0.6250 C.ar 1 ****1 0.0324 15 C12 3.3121 -2.8240 -1.1163 C.ar 1 ****1 -0.0398 16 C13 4.5721 -3.3616 -1.4251 C.ar 1 ****1 -0.0479 17 C14 4.8090 -4.7277 -1.2504 C.ar 1 ****1 0.0368 18 C15 3.7705 -5.5501 -0.8102 C.ar 1 ****1 -0.0479 19 C16 2.5227 -5.0069 -0.5044 C.ar 1 ****1 -0.0398 20 C17 6.1582 -5.2963 -1.5530 C.2 1 ****1 0.2443 21 O1 6.8891 -4.7829 -2.3821 O.2 1 ****1 -0.2702 22 N4 6.4816 -6.4075 -0.8079 N.am 1 ****1 -0.3085 23 C18 7.7464 -7.1242 -0.8995 C.3 1 ****1 0.0234 24 C19 7.5230 -8.5974 -0.5258 C.3 1 ****1 -0.0345 25 C20 7.2249 -8.7881 0.9640 C.3 1 ****1 -0.0514 26 C21 8.2974 -8.1508 1.8413 C.3 1 ****1 -0.0529 27 C22 8.5353 -6.6857 1.4847 C.3 1 ****1 -0.0514 28 C23 8.8260 -6.4997 -0.0055 C.3 1 ****1 -0.0345 29 H -5.0482 -2.7888 -1.2715 H 1 ****1 0.0621 30 H -4.5187 -4.3152 0.5212 H 1 ****1 0.0639 31 H -0.9646 -1.9535 -1.7326 H 1 ****1 0.0628 32 H -1.6304 -6.5602 3.2017 H 1 ****1 0.0308 33 H -0.1745 -5.7126 3.6657 H 1 ****1 0.0308 34 H -0.1075 -6.9598 2.4438 H 1 ****1 0.0308 35 H 0.8518 -2.1863 -0.7900 H 1 ****1 0.1536 36 H -4.4098 -1.2718 -2.9454 H 1 ****1 0.0278 37 H -2.8708 -1.6633 -3.6744 H 1 ****1 0.0278 38 H -2.9919 -0.3294 -2.5523 H 1 ****1 0.0278 39 H 3.1444 -1.8150 -1.2530 H 1 ****1 0.0636 40 H 5.3223 -2.7486 -1.7807 H 1 ****1 0.0626 41 H 3.9267 -6.5653 -0.7105 H 1 ****1 0.0626 42 H 1.7655 -5.6298 -0.1826 H 1 ****1 0.0636 43 H 5.8114 -6.7412 -0.1685 H 1 ****1 0.1493 44 H 8.0984 -7.0561 -1.9077 H 1 ****1 0.0498 45 H 8.4047 -9.1511 -0.7725 H 1 ****1 0.0283 46 H 6.6723 -8.9453 -1.0737 H 1 ****1 0.0283 47 H 7.1803 -9.8357 1.1772 H 1 ****1 0.0266 48 H 6.2914 -8.3121 1.1805 H 1 ****1 0.0266 49 H 9.2128 -8.6899 1.7137 H 1 ****1 0.0265 50 H 7.9606 -8.1923 2.8560 H 1 ****1 0.0265 51 H 9.3705 -6.3242 2.0474 H 1 ****1 0.0266 52 H 7.6457 -6.1394 1.7190 H 1 ****1 0.0266 53 H 9.7657 -6.9588 -0.2313 H 1 ****1 0.0283 54 H 8.8427 -5.4483 -0.2037 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0000538 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1676 -0.0372 2.0785 C.ar 1 ****1 -0.0497 2 C2 -1.6860 1.0708 1.4124 C.ar 1 ****1 -0.0568 3 C3 -1.4057 1.2699 0.0559 C.ar 1 ****1 -0.0353 4 C4 -0.6155 0.3893 -0.6714 C.ar 1 ****1 0.0763 5 C5 -0.0826 -0.7247 -0.0145 C.ar 1 ****1 0.0407 6 C6 -0.3550 -0.9237 1.3647 C.ar 1 ****1 -0.0463 7 N1 -0.3917 0.6435 -1.9650 N.ar 1 ****1 -0.2322 8 C7 0.3952 -0.2121 -2.6346 C.ar 1 ****1 0.1287 9 N2 0.9602 -1.3042 -2.1059 N.ar 1 ****1 -0.2169 10 C8 0.7243 -1.5582 -0.8067 C.ar 1 ****1 0.1342 11 C9 0.6533 0.0527 -4.0842 C.3 1 ****1 -0.0045 12 N3 1.2768 -2.7354 -0.2371 N.pl3 1 ****1 -0.2989 13 C10 -1.4535 -0.2773 3.5306 C.3 1 ****1 -0.0397 14 C11 2.4391 -3.4121 -0.6643 C.ar 1 ****1 0.0324 15 C12 3.5356 -2.7280 -1.2042 C.ar 1 ****1 -0.0398 16 C13 4.7202 -3.4003 -1.5287 C.ar 1 ****1 -0.0479 17 C14 4.8442 -4.7701 -1.2802 C.ar 1 ****1 0.0368 18 C15 3.7574 -5.4662 -0.7409 C.ar 1 ****1 -0.0479 19 C16 2.5715 -4.7868 -0.4253 C.ar 1 ****1 -0.0398 20 C17 6.1405 -5.4333 -1.6217 C.2 1 ****1 0.2443 21 O1 6.8423 -4.9858 -2.5139 O.2 1 ****1 -0.2702 22 N4 6.4872 -6.5368 -0.8608 N.am 1 ****1 -0.3083 23 C18 7.7163 -7.2948 -1.1089 C.3 1 ****1 0.0276 24 C19 7.5455 -8.7470 -0.6544 C.3 1 ****1 -0.0109 25 C20 7.6763 -8.8872 0.8565 C.3 1 ****1 0.0493 26 O2 8.9040 -8.3293 1.3153 O.3 1 ****1 -0.3796 27 C21 8.9944 -6.9310 1.0438 C.3 1 ****1 0.0493 28 C22 8.9551 -6.6698 -0.4547 C.3 1 ****1 -0.0109 29 H -2.2781 1.7463 1.9203 H 1 ****1 0.0621 30 H -1.7987 2.0976 -0.4191 H 1 ****1 0.0639 31 H 0.0542 -1.7377 1.8494 H 1 ****1 0.0628 32 H 0.1480 0.9487 -4.3786 H 1 ****1 0.0308 33 H 0.2914 -0.7687 -4.6667 H 1 ****1 0.0308 34 H 1.7050 0.1673 -4.2441 H 1 ****1 0.0308 35 H 0.8005 -3.1187 0.5346 H 1 ****1 0.1536 36 H -2.0879 0.5000 3.9025 H 1 ****1 0.0278 37 H -0.5349 -0.2810 4.0792 H 1 ****1 0.0278 38 H -1.9419 -1.2223 3.6464 H 1 ****1 0.0278 39 H 3.4693 -1.7109 -1.3658 H 1 ****1 0.0636 40 H 5.5052 -2.8821 -1.9531 H 1 ****1 0.0626 41 H 3.8283 -6.4823 -0.5747 H 1 ****1 0.0626 42 H 1.7833 -5.3079 -0.0103 H 1 ****1 0.0636 43 H 5.8901 -6.8207 -0.1313 H 1 ****1 0.1493 44 H 7.8854 -7.2668 -2.1651 H 1 ****1 0.0500 45 H 8.2964 -9.3473 -1.1240 H 1 ****1 0.0305 46 H 6.5642 -9.0692 -0.9340 H 1 ****1 0.0305 47 H 7.6447 -9.9248 1.1159 H 1 ****1 0.0560 48 H 6.8679 -8.3609 1.3195 H 1 ****1 0.0560 49 H 9.9135 -6.5547 1.4418 H 1 ****1 0.0560 50 H 8.1620 -6.4376 1.5006 H 1 ****1 0.0560 51 H 9.8320 -7.0887 -0.9025 H 1 ****1 0.0305 52 H 8.9139 -5.6115 -0.6072 H 1 ****1 0.0305 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 23 1 32 2 29 1 33 3 30 1 34 6 31 1 35 11 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 13 38 1 42 15 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 @MOLECULE DC-LH-0000539 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8556 0.2151 0.1343 C.ar 1 ****1 -0.0497 2 C2 -1.9240 1.1719 1.1436 C.ar 1 ****1 -0.0568 3 C3 -0.9687 1.1855 2.1663 C.ar 1 ****1 -0.0353 4 C4 0.0728 0.2686 2.2156 C.ar 1 ****1 0.0763 5 C5 0.1568 -0.6951 1.2051 C.ar 1 ****1 0.0407 6 C6 -0.8165 -0.7182 0.1723 C.ar 1 ****1 -0.0463 7 N1 0.9548 0.3502 3.2176 N.ar 1 ****1 -0.2322 8 C7 1.9586 -0.5383 3.2271 C.ar 1 ****1 0.1287 9 N2 2.1526 -1.4794 2.2939 N.ar 1 ****1 -0.2169 10 C8 1.2577 -1.5621 1.2908 C.ar 1 ****1 0.1342 11 C9 2.9509 -0.4682 4.3458 C.3 1 ****1 -0.0045 12 N3 1.4363 -2.5446 0.2785 N.pl3 1 ****1 -0.2989 13 C10 -2.8518 0.1862 -0.9855 C.3 1 ****1 -0.0397 14 C11 2.6195 -3.2290 -0.0570 C.ar 1 ****1 0.0324 15 C12 3.8747 -2.6767 0.1795 C.ar 1 ****1 -0.0398 16 C13 5.0347 -3.3622 -0.1640 C.ar 1 ****1 -0.0479 17 C14 4.9862 -4.5497 -0.9149 C.ar 1 ****1 0.0370 18 C15 3.7281 -5.0955 -1.1829 C.ar 1 ****1 -0.0479 19 C16 2.5597 -4.4465 -0.7544 C.ar 1 ****1 -0.0398 20 C17 6.2227 -5.2922 -1.3401 C.2 1 ****1 0.2466 21 O1 6.1814 -6.5184 -1.3427 O.2 1 ****1 -0.2700 22 N4 7.3808 -4.5561 -1.7193 N.am 1 ****1 -0.2975 23 C18 7.4939 -3.0857 -1.7403 C.3 1 ****1 0.0150 24 C19 8.5384 -2.5325 -2.6926 C.3 1 ****1 -0.0371 25 C20 9.8708 -3.2341 -2.5021 C.3 1 ****1 -0.0502 26 C21 9.6800 -4.7367 -2.6718 C.3 1 ****1 -0.0371 27 C22 8.6508 -5.2815 -1.6862 C.3 1 ****1 0.0150 28 H -2.6812 1.8730 1.1374 H 1 ****1 0.0621 29 H -1.0407 1.9000 2.9075 H 1 ****1 0.0639 30 H -0.7555 -1.4381 -0.5647 H 1 ****1 0.0628 31 H 2.6789 0.3214 5.0148 H 1 ****1 0.0308 32 H 3.9253 -0.2779 3.9469 H 1 ****1 0.0308 33 H 2.9576 -1.3979 4.8754 H 1 ****1 0.0308 34 H 0.6379 -2.7732 -0.2503 H 1 ****1 0.1536 35 H -3.5673 0.9695 -0.8466 H 1 ****1 0.0278 36 H -3.3540 -0.7586 -0.9917 H 1 ****1 0.0278 37 H -2.3451 0.3270 -1.9173 H 1 ****1 0.0278 38 H 3.9457 -1.7444 0.6163 H 1 ****1 0.0636 39 H 5.9493 -2.9918 0.1383 H 1 ****1 0.0626 40 H 3.6574 -5.9851 -1.7012 H 1 ****1 0.0626 41 H 1.6409 -4.8712 -0.9554 H 1 ****1 0.0636 42 H 7.7404 -2.7583 -0.7519 H 1 ****1 0.0464 43 H 6.5506 -2.7198 -2.0884 H 1 ****1 0.0464 44 H 8.6635 -1.4864 -2.5061 H 1 ****1 0.0280 45 H 8.2065 -2.6961 -3.6966 H 1 ****1 0.0280 46 H 10.2445 -3.0302 -1.5204 H 1 ****1 0.0266 47 H 10.5697 -2.8779 -3.2298 H 1 ****1 0.0266 48 H 10.6160 -5.2276 -2.5047 H 1 ****1 0.0280 49 H 9.3265 -4.9215 -3.6646 H 1 ****1 0.0280 50 H 9.0561 -5.2125 -0.6983 H 1 ****1 0.0464 51 H 8.4463 -6.2935 -1.9669 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 11 32 1 36 11 33 1 37 12 34 1 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C.ar 1 ****1 -0.0479 17 C14 4.7297 -4.6875 -0.8493 C.ar 1 ****1 0.0370 18 C15 3.7481 -4.2128 -1.7343 C.ar 1 ****1 -0.0479 19 C16 2.6114 -3.5389 -1.2882 C.ar 1 ****1 -0.0398 20 C17 5.9301 -5.4633 -1.2905 C.2 1 ****1 0.2466 21 O1 6.9796 -5.3512 -0.6398 O.2 1 ****1 -0.2700 22 N4 5.8270 -6.3039 -2.3913 N.am 1 ****1 -0.2975 23 C18 4.6540 -6.5826 -3.2215 C.3 1 ****1 0.0150 24 C19 4.9986 -7.8211 -4.0234 C.3 1 ****1 -0.0357 25 C20 6.5067 -7.6949 -4.1660 C.3 1 ****1 -0.0357 26 C21 6.9321 -7.1466 -2.8072 C.3 1 ****1 0.0150 27 H 5.1307 1.2152 3.6426 H 1 ****1 0.0621 28 H 2.9288 1.1508 4.6366 H 1 ****1 0.0639 29 H 3.6998 -1.0796 0.4617 H 1 ****1 0.0628 30 H -1.3725 -0.3079 4.8738 H 1 ****1 0.0308 31 H -1.6113 -1.9556 4.3435 H 1 ****1 0.0308 32 H -2.1839 -0.6296 3.3602 H 1 ****1 0.0308 33 H 0.5492 -2.5531 -0.0995 H 1 ****1 0.1536 34 H 6.6558 0.5724 1.8960 H 1 ****1 0.0278 35 H 5.8915 0.3939 0.3349 H 1 ****1 0.0278 36 H 6.3012 -1.0215 1.2740 H 1 ****1 0.0278 37 H 3.3321 -3.5062 1.9661 H 1 ****1 0.0636 38 H 5.2823 -4.7063 1.1903 H 1 ****1 0.0626 39 H 3.8718 -4.3675 -2.7471 H 1 ****1 0.0626 40 H 1.8785 -3.2630 -1.9603 H 1 ****1 0.0636 41 H 4.4563 -5.7589 -3.8752 H 1 ****1 0.0465 42 H 3.7774 -6.7310 -2.6262 H 1 ****1 0.0465 43 H 4.5156 -7.8130 -4.9782 H 1 ****1 0.0281 44 H 4.6834 -8.7345 -3.5638 H 1 ****1 0.0281 45 H 6.7637 -7.0165 -4.9526 H 1 ****1 0.0281 46 H 6.9862 -8.6174 -4.4188 H 1 ****1 0.0281 47 H 7.8316 -6.5740 -2.8955 H 1 ****1 0.0465 48 H 7.1376 -7.9244 -2.1017 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 22 1 30 2 27 1 31 3 28 1 32 6 29 1 33 11 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 13 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 19 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000541 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8265 -1.0748 1.0725 C.ar 1 ****1 -0.0497 2 C2 -3.5936 -1.7751 1.9994 C.ar 1 ****1 -0.0568 3 C3 -3.1085 -2.9612 2.5559 C.ar 1 ****1 -0.0353 4 C4 -1.8670 -3.4788 2.2172 C.ar 1 ****1 0.0763 5 C5 -1.0760 -2.7871 1.2894 C.ar 1 ****1 0.0407 6 C6 -1.5744 -1.5869 0.7153 C.ar 1 ****1 -0.0463 7 N1 -1.4919 -4.6252 2.7885 N.ar 1 ****1 -0.2322 8 C7 -0.3003 -5.1222 2.4377 C.ar 1 ****1 0.1287 9 N2 0.5477 -4.5338 1.5860 N.ar 1 ****1 -0.2169 10 C8 0.1727 -3.3742 1.0105 C.ar 1 ****1 0.1342 11 C9 0.1147 -6.4332 3.0282 C.3 1 ****1 -0.0045 12 N3 1.0471 -2.7619 0.0654 N.pl3 1 ****1 -0.2989 13 C10 -3.3272 0.1935 0.4500 C.3 1 ****1 -0.0397 14 C11 2.2969 -3.2670 -0.3633 C.ar 1 ****1 0.0324 15 C12 3.3788 -2.3980 -0.5689 C.ar 1 ****1 -0.0398 16 C13 4.6320 -2.8936 -0.9550 C.ar 1 ****1 -0.0479 17 C14 4.8137 -4.2644 -1.1695 C.ar 1 ****1 0.0368 18 C15 3.7378 -5.1362 -0.9909 C.ar 1 ****1 -0.0479 19 C16 2.4935 -4.6335 -0.6013 C.ar 1 ****1 -0.0398 20 C17 6.1631 -4.7793 -1.5147 C.2 1 ****1 0.2445 21 O1 7.1743 -4.2007 -1.1075 O.2 1 ****1 -0.2702 22 N4 6.2092 -5.9066 -2.2986 N.am 1 ****1 -0.3008 23 C18 7.4822 -6.5051 -2.6526 C.3 1 ****1 0.1093 24 C19 7.3251 -7.7389 -3.5366 C.2 1 ****1 0.3242 25 O2 8.4534 -8.5051 -3.4242 O.3 1 ****1 -0.4668 26 O3 6.3881 -7.9286 -4.3053 O.2 1 ****1 -0.2491 27 C20 8.6671 -9.4351 -4.4859 C.3 1 ****1 0.0817 28 H -4.5215 -1.4177 2.2757 H 1 ****1 0.0621 29 H -3.6918 -3.4679 3.2400 H 1 ****1 0.0639 30 H -1.0013 -1.0827 0.0208 H 1 ****1 0.0628 31 H -0.6517 -6.7868 3.6857 H 1 ****1 0.0308 32 H 1.0243 -6.3052 3.5769 H 1 ****1 0.0308 33 H 0.2684 -7.1449 2.2441 H 1 ****1 0.0308 34 H 0.7536 -1.9073 -0.3254 H 1 ****1 0.1536 35 H -4.2947 0.4261 0.8434 H 1 ****1 0.0278 36 H -3.3941 0.0682 -0.6105 H 1 ****1 0.0278 37 H -2.6503 0.9917 0.6729 H 1 ****1 0.0278 38 H 3.2508 -1.3829 -0.4345 H 1 ****1 0.0636 39 H 5.4242 -2.2444 -1.0817 H 1 ****1 0.0626 40 H 3.8611 -6.1489 -1.1461 H 1 ****1 0.0626 41 H 1.7008 -5.2842 -0.4861 H 1 ****1 0.0636 42 H 5.3721 -6.3112 -2.6225 H 1 ****1 0.1496 43 H 7.9888 -6.7895 -1.7541 H 1 ****1 0.0577 44 H 8.0391 -5.7784 -3.2065 H 1 ****1 0.0577 45 H 9.5691 -9.9817 -4.3051 H 1 ****1 0.0661 46 H 8.7502 -8.9060 -5.4122 H 1 ****1 0.0661 47 H 7.8422 -10.1148 -4.5361 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 1 13 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 12 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 20 1 21 18 19 ar 22 19 14 ar 23 20 21 2 24 20 22 am 25 23 22 1 26 23 24 1 27 24 25 1 28 24 26 2 29 25 27 1 30 2 28 1 31 3 29 1 32 6 30 1 33 11 31 1 34 11 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 16 39 1 42 18 40 1 43 19 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 27 45 1 48 27 46 1 49 27 47 1 @MOLECULE DC-LH-0000542 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.5645 -0.5555 0.4746 C.ar 1 ****1 -0.0610 2 C2 4.2822 -1.8571 0.0904 C.ar 1 ****1 -0.0597 3 C3 2.9825 -2.1965 -0.2921 C.ar 1 ****1 -0.0356 4 C4 1.9550 -1.2608 -0.3240 C.ar 1 ****1 0.0763 5 C5 2.2409 0.0661 0.0067 C.ar 1 ****1 0.0405 6 C6 3.5513 0.3991 0.4417 C.ar 1 ****1 -0.0493 7 N1 0.7305 -1.6791 -0.6509 N.ar 1 ****1 -0.2316 8 C7 -0.2712 -0.7835 -0.6560 C.ar 1 ****1 0.1348 9 N2 -0.0900 0.5279 -0.4111 N.ar 1 ****1 -0.2163 10 C8 1.1545 0.9487 -0.1103 C.ar 1 ****1 0.1342 11 C9 -1.6712 -1.2976 -0.8977 C.3 1 ****1 0.0191 12 N3 1.2579 2.3362 0.1406 N.pl3 1 ****1 -0.2989 13 C10 2.2062 3.2531 -0.3731 C.ar 1 ****1 0.0324 14 C11 2.9002 3.0484 -1.5724 C.ar 1 ****1 -0.0398 15 C12 3.7567 4.0336 -2.0846 C.ar 1 ****1 -0.0479 16 C13 3.9182 5.2505 -1.4141 C.ar 1 ****1 0.0368 17 C14 3.2248 5.4621 -0.2138 C.ar 1 ****1 -0.0479 18 C15 2.3804 4.4714 0.2965 C.ar 1 ****1 -0.0398 19 C16 4.7635 6.3212 -2.0157 C.2 1 ****1 0.2445 20 O1 4.9401 6.3727 -3.2347 O.2 1 ****1 -0.2702 21 N4 5.3103 7.2291 -1.1313 N.am 1 ****1 -0.3008 22 C17 6.2115 8.2741 -1.5846 C.3 1 ****1 0.1093 23 C18 7.6647 7.8351 -1.7047 C.2 1 ****1 0.3242 24 O2 8.4090 8.9181 -2.0779 O.3 1 ****1 -0.4668 25 O3 8.1021 6.6958 -1.5339 O.2 1 ****1 -0.2491 26 C19 9.6646 8.5956 -2.6727 C.3 1 ****1 0.0817 27 C20 -2.0030 -2.0162 -2.1873 C.3 1 ****1 -0.0427 28 C21 -2.5667 -0.6510 -1.9279 C.3 1 ****1 -0.0427 29 H 5.5152 -0.2968 0.7815 H 1 ****1 0.0618 30 H 5.0276 -2.5709 0.0872 H 1 ****1 0.0618 31 H 2.7787 -3.1722 -0.5595 H 1 ****1 0.0639 32 H 3.7562 1.3659 0.7389 H 1 ****1 0.0625 33 H -1.7581 -1.5202 0.1452 H 1 ****1 0.0379 34 H 0.5837 2.7132 0.7510 H 1 ****1 0.1536 35 H 2.7797 2.1612 -2.0857 H 1 ****1 0.0636 36 H 4.2713 3.8596 -2.9621 H 1 ****1 0.0626 37 H 3.3382 6.3528 0.2950 H 1 ****1 0.0626 38 H 1.8770 4.6404 1.1814 H 1 ****1 0.0636 39 H 5.0852 7.1671 -0.1749 H 1 ****1 0.1496 40 H 6.1622 9.0851 -0.8884 H 1 ****1 0.0577 41 H 5.8915 8.5517 -2.5672 H 1 ****1 0.0577 42 H 10.1782 9.4976 -2.9328 H 1 ****1 0.0661 43 H 9.5021 8.0110 -3.5540 H 1 ****1 0.0661 44 H 10.2555 8.0364 -1.9777 H 1 ****1 0.0661 45 H -2.6458 -2.8715 -2.1725 H 1 ****1 0.0272 46 H -1.4296 -2.4600 -2.9741 H 1 ****1 0.0272 47 H -3.6114 -0.5335 -1.7290 H 1 ****1 0.0272 48 H -2.5608 0.2803 -2.4547 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 27 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 20 2 24 19 21 am 25 22 21 1 26 22 23 1 27 23 24 1 28 23 25 2 29 24 26 1 30 27 28 1 31 28 11 1 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 26 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 @MOLECULE DC-LH-0000543 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2922 0.5856 2.2585 C.ar 1 ****1 0.0418 2 C2 -1.9270 1.5143 1.4476 C.ar 1 ****1 -0.0413 3 C3 -1.5261 1.6511 0.1161 C.ar 1 ****1 -0.0342 4 C4 -0.5112 0.8752 -0.4273 C.ar 1 ****1 0.0764 5 C5 0.1066 -0.0866 0.3775 C.ar 1 ****1 0.0418 6 C6 -0.2818 -0.2144 1.7368 C.ar 1 ****1 -0.0309 7 N1 -0.1693 1.0875 -1.6964 N.ar 1 ****1 -0.2316 8 C7 0.8245 0.3527 -2.2220 C.ar 1 ****1 0.1348 9 N2 1.4393 -0.6270 -1.5425 N.ar 1 ****1 -0.2163 10 C8 1.0817 -0.8635 -0.2672 C.ar 1 ****1 0.1342 11 C9 1.2748 0.6313 -3.6383 C.3 1 ****1 0.0191 12 N3 1.7045 -1.9202 0.4572 N.pl3 1 ****1 -0.2989 13 C10 2.7193 -2.7988 0.0135 C.ar 1 ****1 0.0324 14 C11 2.8284 -4.0622 0.6137 C.ar 1 ****1 -0.0398 15 C12 3.8258 -4.9610 0.2244 C.ar 1 ****1 -0.0479 16 C13 4.7630 -4.5952 -0.7493 C.ar 1 ****1 0.0368 17 C14 4.6839 -3.3274 -1.3301 C.ar 1 ****1 -0.0479 18 C15 3.6827 -2.4350 -0.9332 C.ar 1 ****1 -0.0398 19 C16 5.8453 -5.5215 -1.1814 C.2 1 ****1 0.2445 20 O1 6.3673 -5.4088 -2.2846 O.2 1 ****1 -0.2702 21 N4 6.2322 -6.4641 -0.2527 N.am 1 ****1 -0.3008 22 C17 7.3620 -7.3398 -0.4938 C.3 1 ****1 0.1093 23 C18 8.7423 -6.7750 -0.1602 C.2 1 ****1 0.3242 24 O2 8.6912 -5.4762 0.2556 O.3 1 ****1 -0.4668 25 O3 9.7684 -7.4374 -0.2359 O.2 1 ****1 -0.2491 26 C19 9.9641 -4.9052 0.5681 C.3 1 ****1 0.0817 27 C20 2.3707 1.6429 -3.8998 C.3 1 ****1 -0.0427 28 C21 0.9608 1.9543 -4.3033 C.3 1 ****1 -0.0427 29 Cl1 -1.7508 0.4208 3.9059 Cl 1 ****1 -0.0835 30 H -2.6890 2.0995 1.8244 H 1 ****1 0.0633 31 H -1.9979 2.3487 -0.4804 H 1 ****1 0.0639 32 H 0.1888 -0.9055 2.3416 H 1 ****1 0.0640 33 H 1.1093 -0.3968 -3.8841 H 1 ****1 0.0379 34 H 1.3896 -2.0551 1.3802 H 1 ****1 0.1536 35 H 2.1620 -4.3322 1.3541 H 1 ****1 0.0636 36 H 3.8714 -5.8972 0.6562 H 1 ****1 0.0626 37 H 5.3654 -3.0487 -2.0533 H 1 ****1 0.0626 38 H 3.6542 -1.4899 -1.3468 H 1 ****1 0.0636 39 H 5.7313 -6.5441 0.5911 H 1 ****1 0.1496 40 H 7.3581 -7.5980 -1.5322 H 1 ****1 0.0577 41 H 7.2260 -8.1687 0.1690 H 1 ****1 0.0577 42 H 9.8325 -3.8913 0.8836 H 1 ****1 0.0661 43 H 10.5891 -4.9304 -0.3000 H 1 ****1 0.0661 44 H 10.4234 -5.4667 1.3547 H 1 ****1 0.0661 45 H 3.1100 1.4481 -4.6484 H 1 ****1 0.0272 46 H 3.1082 2.1297 -3.2965 H 1 ****1 0.0272 47 H 0.6956 1.9815 -5.3396 H 1 ****1 0.0272 48 H 0.2788 2.7549 -4.1064 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 27 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 22 21 1 27 22 23 1 28 23 24 1 29 23 25 2 30 24 26 1 31 27 28 1 32 28 11 1 33 2 30 1 34 3 31 1 35 6 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 26 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 28 47 1 51 28 48 1 @MOLECULE DC-LH-0000544 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2218 2.3050 -0.8197 C.ar 1 ****1 0.0418 2 C2 -2.3902 3.2764 -1.3530 C.ar 1 ****1 -0.0413 3 C3 -1.0040 3.0935 -1.3096 C.ar 1 ****1 -0.0342 4 C4 -0.4258 1.9932 -0.6857 C.ar 1 ****1 0.0764 5 C5 -1.2659 1.0421 -0.1009 C.ar 1 ****1 0.0418 6 C6 -2.6708 1.1720 -0.2395 C.ar 1 ****1 -0.0309 7 N1 0.9061 1.8969 -0.6607 N.ar 1 ****1 -0.2316 8 C7 1.4615 0.8477 -0.0293 C.ar 1 ****1 0.1348 9 N2 0.7355 -0.0864 0.6146 N.ar 1 ****1 -0.2163 10 C8 -0.6067 0.0220 0.5950 C.ar 1 ****1 0.1342 11 C9 2.9730 0.7515 -0.0251 C.3 1 ****1 0.0191 12 N3 -1.2865 -0.9957 1.2925 N.pl3 1 ****1 -0.2989 13 C10 -2.3852 -0.9068 2.1761 C.ar 1 ****1 0.0324 14 C11 -2.6612 0.2100 2.9775 C.ar 1 ****1 -0.0397 15 C12 -3.7277 0.1907 3.8928 C.ar 1 ****1 -0.0460 16 C13 -4.5054 -0.9638 4.0489 C.ar 1 ****1 0.0591 17 C14 -4.2309 -2.0785 3.2456 C.ar 1 ****1 -0.0460 18 C15 -3.1857 -2.0448 2.3222 C.ar 1 ****1 -0.0397 19 C16 -5.5728 -1.0068 5.0881 C.2 1 ****1 0.3389 20 O1 -5.8492 -0.0775 5.8388 O.2 1 ****1 -0.2450 21 O2 -6.1472 -2.2337 5.0896 O.3 1 ****1 -0.4645 22 C17 -7.1446 -2.4519 6.0862 C.3 1 ****1 0.0820 23 C18 3.6939 0.0190 -1.1371 C.3 1 ****1 -0.0427 24 C19 3.6726 -0.5616 0.2452 C.3 1 ****1 -0.0427 25 Cl1 -4.9262 2.5166 -0.8291 Cl 1 ****1 -0.0835 26 H -2.7899 4.1274 -1.7785 H 1 ****1 0.0633 27 H -0.3922 3.7960 -1.7537 H 1 ****1 0.0639 28 H -3.2893 0.4164 0.0945 H 1 ****1 0.0640 29 H 3.0182 1.7325 0.3998 H 1 ****1 0.0379 30 H -0.9443 -1.9063 1.1415 H 1 ****1 0.1536 31 H -2.0751 1.0553 2.8944 H 1 ****1 0.0636 32 H -3.9388 1.0314 4.4529 H 1 ****1 0.0626 33 H -4.8060 -2.9304 3.3378 H 1 ****1 0.0626 34 H -2.9998 -2.8740 1.7366 H 1 ****1 0.0636 35 H -7.5278 -3.4469 5.9955 H 1 ****1 0.0661 36 H -7.9409 -1.7496 5.9536 H 1 ****1 0.0661 37 H -6.7132 -2.3230 7.0569 H 1 ****1 0.0661 38 H 4.6040 0.4157 -1.5361 H 1 ****1 0.0272 39 H 3.4209 -0.3351 -2.1092 H 1 ****1 0.0272 40 H 4.5679 -0.5791 0.8310 H 1 ****1 0.0272 41 H 3.3782 -1.5010 0.6646 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 1 25 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 23 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 1 26 22 21 1 27 23 24 1 28 24 11 1 29 2 26 1 30 3 27 1 31 6 28 1 32 11 29 1 33 12 30 1 34 14 31 1 35 15 32 1 36 17 33 1 37 18 34 1 38 22 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 44 24 41 1 @MOLECULE DC-LH-0000545 37 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0984 1.3114 -0.4599 C.ar 1 ****1 0.0418 2 C2 -2.4685 2.4759 -0.8707 C.ar 1 ****1 -0.0413 3 C3 -1.0742 2.5538 -0.8224 C.ar 1 ****1 -0.0342 4 C4 -0.2929 1.4982 -0.3672 C.ar 1 ****1 0.0764 5 C5 -0.9254 0.3235 0.0623 C.ar 1 ****1 0.0418 6 C6 -2.3427 0.2388 0.0054 C.ar 1 ****1 -0.0309 7 N1 1.0308 1.6608 -0.3520 N.ar 1 ****1 -0.2316 8 C7 1.7888 0.6526 0.1039 C.ar 1 ****1 0.1348 9 N2 1.2716 -0.5055 0.5411 N.ar 1 ****1 -0.2163 10 C8 -0.0605 -0.6825 0.5274 C.ar 1 ****1 0.1342 11 C9 3.2867 0.8455 0.1540 C.3 1 ****1 0.0191 12 N3 -0.5976 -1.8935 1.0465 N.pl3 1 ****1 -0.2989 13 C10 0.0984 -2.9726 1.6428 C.ar 1 ****1 0.0324 14 C11 1.2939 -2.8088 2.3555 C.ar 1 ****1 -0.0399 15 C12 1.9416 -3.8933 2.9584 C.ar 1 ****1 -0.0511 16 C13 1.3928 -5.1717 2.8669 C.ar 1 ****1 -0.0026 17 C14 0.1707 -5.3480 2.2094 C.ar 1 ****1 -0.0511 18 C15 -0.4728 -4.2544 1.6135 C.ar 1 ****1 -0.0399 19 C16 2.0364 -6.3541 3.4916 C.2 1 ****1 0.0717 20 O1 1.4080 -7.3072 3.9011 O.co2 1 ****1 -0.5446 21 O2 3.3896 -6.2884 3.5225 O.co2 1 ****1 -0.5446 22 C17 4.1369 0.4513 -1.0327 C.3 1 ****1 -0.0427 23 C18 4.2237 -0.3409 0.2375 C.3 1 ****1 -0.0427 24 Cl1 -4.8119 1.1934 -0.5190 Cl 1 ****1 -0.0835 25 H -3.0238 3.2774 -1.2088 H 1 ****1 0.0633 26 H -0.6104 3.4214 -1.1342 H 1 ****1 0.0639 27 H -2.8160 -0.6255 0.3118 H 1 ****1 0.0640 28 H 3.1428 1.7341 0.7323 H 1 ****1 0.0379 29 H -1.5750 -1.9934 0.9832 H 1 ****1 0.1536 30 H 1.7064 -1.8664 2.4376 H 1 ****1 0.0636 31 H 2.8253 -3.7466 3.4708 H 1 ****1 0.0625 32 H -0.2583 -6.2854 2.1629 H 1 ****1 0.0625 33 H -1.3818 -4.3941 1.1454 H 1 ****1 0.0636 34 H 4.9558 1.0713 -1.3324 H 1 ****1 0.0272 35 H 3.9391 0.2150 -2.0573 H 1 ****1 0.0272 36 H 5.1040 -0.2849 0.8431 H 1 ****1 0.0272 37 H 4.1130 -1.3742 0.4923 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 1 24 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 ar 25 19 21 ar 26 22 23 1 27 23 11 1 28 2 25 1 29 3 26 1 30 6 27 1 31 11 28 1 32 12 29 1 33 14 30 1 34 15 31 1 35 17 32 1 36 18 33 1 37 22 34 1 38 22 35 1 39 23 36 1 40 23 37 1 @MOLECULE DC-LH-0000546 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6605 -0.2260 0.3562 C.ar 1 ****1 0.0418 2 C2 -2.5266 1.1023 -0.0112 C.ar 1 ****1 -0.0413 3 C3 -1.2479 1.6359 -0.1929 C.ar 1 ****1 -0.0342 4 C4 -0.0995 0.8669 -0.0428 C.ar 1 ****1 0.0764 5 C5 -0.2285 -0.4837 0.2854 C.ar 1 ****1 0.0418 6 C6 -1.5271 -1.0117 0.5223 C.ar 1 ****1 -0.0309 7 N1 1.0810 1.4626 -0.2039 N.ar 1 ****1 -0.2316 8 C7 2.1992 0.7364 -0.0295 C.ar 1 ****1 0.1348 9 N2 2.1831 -0.5858 0.2206 N.ar 1 ****1 -0.2163 10 C8 0.9857 -1.1894 0.3553 C.ar 1 ****1 0.1342 11 C9 3.5356 1.4437 -0.0906 C.3 1 ****1 0.0191 12 N3 1.0516 -2.5751 0.6241 N.pl3 1 ****1 -0.2989 13 C10 0.2743 -3.6108 0.0576 C.ar 1 ****1 0.0324 14 C11 -0.3404 -3.4966 -1.1971 C.ar 1 ****1 -0.0398 15 C12 -1.0477 -4.5665 -1.7551 C.ar 1 ****1 -0.0479 16 C13 -1.0617 -5.8073 -1.1122 C.ar 1 ****1 0.0368 17 C14 -0.5025 -5.9133 0.1703 C.ar 1 ****1 -0.0479 18 C15 0.1584 -4.8232 0.7466 C.ar 1 ****1 -0.0398 19 C16 -1.5957 -7.0086 -1.8258 C.2 1 ****1 0.2438 20 O1 -2.4611 -6.8857 -2.7006 O.2 1 ****1 -0.2702 21 N4 -1.0052 -8.2056 -1.4865 N.am 1 ****1 -0.3144 22 C17 4.1416 2.0059 1.1785 C.3 1 ****1 -0.0427 23 C18 3.6348 2.9406 0.1220 C.3 1 ****1 -0.0427 24 Cl1 -4.2192 -0.9030 0.6055 Cl 1 ****1 -0.0835 25 C19 -1.3601 -9.4860 -2.0539 C.3 1 ****1 0.0004 26 H -3.3622 1.6919 -0.1495 H 1 ****1 0.0633 27 H -1.1531 2.6318 -0.4463 H 1 ****1 0.0639 28 H -1.6292 -1.9939 0.8223 H 1 ****1 0.0640 29 H 3.8509 0.7702 -0.8599 H 1 ****1 0.0379 30 H 1.7223 -2.8538 1.2887 H 1 ****1 0.1536 31 H -0.2698 -2.6083 -1.7177 H 1 ****1 0.0636 32 H -1.5597 -4.4396 -2.6421 H 1 ****1 0.0626 33 H -0.5792 -6.8006 0.6916 H 1 ****1 0.0626 34 H 0.5651 -4.9143 1.6907 H 1 ****1 0.0636 35 H -0.2908 -8.1875 -0.8094 H 1 ****1 0.1487 36 H 5.1936 1.9171 1.3528 H 1 ****1 0.0272 37 H 3.9560 1.8776 2.2244 H 1 ****1 0.0272 38 H 4.3255 3.5177 -0.4566 H 1 ****1 0.0272 39 H 2.9389 3.7532 0.1040 H 1 ****1 0.0272 40 H -2.1444 -9.3539 -2.7696 H 1 ****1 0.0426 41 H -1.6936 -10.1407 -1.2760 H 1 ****1 0.0426 42 H -0.5050 -9.9117 -2.5362 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 1 24 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 25 1 27 22 23 1 28 23 11 1 29 2 26 1 30 3 27 1 31 6 28 1 32 11 29 1 33 12 30 1 34 14 31 1 35 15 32 1 36 17 33 1 37 18 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 25 40 1 44 25 41 1 45 25 42 1 @MOLECULE DC-LH-0000547 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8211 0.0281 3.0035 C.ar 1 ****1 0.0418 2 C2 -0.9980 1.3565 2.6445 C.ar 1 ****1 -0.0413 3 C3 -0.4162 1.8347 1.4659 C.ar 1 ****1 -0.0342 4 C4 0.3470 1.0188 0.6398 C.ar 1 ****1 0.0764 5 C5 0.5090 -0.3240 0.9942 C.ar 1 ****1 0.0418 6 C6 -0.0790 -0.8171 2.1865 C.ar 1 ****1 -0.0309 7 N1 0.9165 1.5575 -0.4405 N.ar 1 ****1 -0.2316 8 C7 1.6985 0.7771 -1.2060 C.ar 1 ****1 0.1348 9 N2 1.8994 -0.5256 -0.9523 N.ar 1 ****1 -0.2163 10 C8 1.3141 -1.0726 0.1286 C.ar 1 ****1 0.1342 11 C9 2.3934 1.4082 -2.3900 C.3 1 ****1 0.0191 12 N3 1.5405 -2.4450 0.4034 N.pl3 1 ****1 -0.2989 13 C10 2.6794 -3.1938 0.0471 C.ar 1 ****1 0.0324 14 C11 3.9421 -2.5928 -0.0338 C.ar 1 ****1 -0.0398 15 C12 5.0856 -3.3466 -0.2856 C.ar 1 ****1 -0.0479 16 C13 4.9891 -4.7337 -0.4359 C.ar 1 ****1 0.0368 17 C14 3.7365 -5.3500 -0.3736 C.ar 1 ****1 -0.0479 18 C15 2.5918 -4.5838 -0.1163 C.ar 1 ****1 -0.0398 19 C16 6.2121 -5.5512 -0.6514 C.2 1 ****1 0.2441 20 O1 6.1644 -6.5898 -1.3041 O.2 1 ****1 -0.2702 21 N4 7.3514 -5.0596 -0.0512 N.am 1 ****1 -0.3116 22 C17 3.7314 0.8937 -2.8754 C.3 1 ****1 -0.0427 23 C18 3.6557 2.2158 -2.1733 C.3 1 ****1 -0.0427 24 Cl1 -1.5009 -0.5677 4.4647 Cl 1 ****1 -0.0835 25 C19 8.6287 -5.7289 -0.1393 C.3 1 ****1 0.0091 26 C20 9.7564 -4.7195 -0.0327 C.3 1 ****1 -0.0495 27 H -1.5546 1.9871 3.2425 H 1 ****1 0.0633 28 H -0.5580 2.8223 1.2022 H 1 ****1 0.0639 29 H 0.0445 -1.8075 2.4489 H 1 ****1 0.0640 30 H 1.4416 1.5778 -2.8486 H 1 ****1 0.0379 31 H 0.8313 -2.9221 0.8918 H 1 ****1 0.1536 32 H 4.0266 -1.5724 0.0957 H 1 ****1 0.0636 33 H 6.0040 -2.8819 -0.3613 H 1 ****1 0.0626 34 H 3.6545 -6.3687 -0.5170 H 1 ****1 0.0626 35 H 1.6729 -5.0483 -0.0461 H 1 ****1 0.0636 36 H 7.2924 -4.2189 0.4577 H 1 ****1 0.1490 37 H 3.9410 0.8571 -3.9240 H 1 ****1 0.0272 38 H 4.2913 -0.0066 -2.7307 H 1 ****1 0.0272 39 H 3.8112 3.1215 -2.7215 H 1 ****1 0.0272 40 H 4.1391 2.6471 -1.3216 H 1 ****1 0.0272 41 H 8.6972 -6.2379 -1.0779 H 1 ****1 0.0459 42 H 8.7113 -6.4314 0.6636 H 1 ****1 0.0459 43 H 9.6800 -4.0134 -0.8330 H 1 ****1 0.0245 44 H 10.6964 -5.2271 -0.0935 H 1 ****1 0.0245 45 H 9.6883 -4.2061 0.9036 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 1 24 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 25 1 27 22 23 1 28 23 11 1 29 25 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 11 30 1 34 12 31 1 35 14 32 1 36 15 33 1 37 17 34 1 38 18 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @MOLECULE DC-LH-0000548 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9882 1.3454 2.9592 C.ar 1 ****1 0.0418 2 C2 0.4847 2.4882 2.3551 C.ar 1 ****1 -0.0413 3 C3 0.1834 2.4607 0.9927 C.ar 1 ****1 -0.0342 4 C4 0.3949 1.3273 0.2167 C.ar 1 ****1 0.0764 5 C5 0.9275 0.1760 0.8122 C.ar 1 ****1 0.0418 6 C6 1.2037 0.1910 2.2058 C.ar 1 ****1 -0.0309 7 N1 0.0890 1.4019 -1.0762 N.ar 1 ****1 -0.2316 8 C7 0.3091 0.3268 -1.8494 C.ar 1 ****1 0.1348 9 N2 0.8566 -0.8060 -1.3828 N.ar 1 ****1 -0.2163 10 C8 1.1729 -0.8899 -0.0752 C.ar 1 ****1 0.1342 11 C9 -0.0427 0.4022 -3.3168 C.3 1 ****1 0.0191 12 N3 1.8016 -2.0811 0.3923 N.pl3 1 ****1 -0.2989 13 C10 2.4810 -3.0347 -0.4069 C.ar 1 ****1 0.0324 14 C11 3.2245 -2.6409 -1.5271 C.ar 1 ****1 -0.0398 15 C12 3.9176 -3.5695 -2.3042 C.ar 1 ****1 -0.0479 16 C13 3.9022 -4.9223 -1.9670 C.ar 1 ****1 0.0368 17 C14 3.1737 -5.3415 -0.8488 C.ar 1 ****1 -0.0479 18 C15 2.4854 -4.3971 -0.0640 C.ar 1 ****1 -0.0398 19 C16 4.6174 -5.9186 -2.8196 C.2 1 ****1 0.2441 20 O1 4.2347 -7.0738 -2.8888 O.2 1 ****1 -0.2702 21 N4 5.7220 -5.4189 -3.4901 N.am 1 ****1 -0.3114 22 C17 -1.1676 1.2939 -3.7978 C.3 1 ****1 -0.0427 23 C18 -1.3391 -0.1952 -3.8179 C.3 1 ****1 -0.0427 24 Cl1 1.3625 1.3631 4.6370 Cl 1 ****1 -0.0835 25 C19 6.5352 -6.2400 -4.3568 C.3 1 ****1 0.0116 26 C20 7.6579 -6.8990 -3.5693 C.3 1 ****1 -0.0402 27 C21 8.5391 -7.7464 -4.4670 C.3 1 ****1 -0.0639 28 H 0.3348 3.3478 2.9062 H 1 ****1 0.0633 29 H -0.2077 3.3062 0.5488 H 1 ****1 0.0639 30 H 1.5667 -0.6591 2.6646 H 1 ****1 0.0640 31 H 0.9933 0.2930 -3.5610 H 1 ****1 0.0379 32 H 1.7600 -2.2577 1.3600 H 1 ****1 0.1536 33 H 3.2603 -1.6418 -1.7832 H 1 ****1 0.0636 34 H 4.4447 -3.2533 -3.1332 H 1 ****1 0.0626 35 H 3.1409 -6.3424 -0.5995 H 1 ****1 0.0626 36 H 1.9757 -4.7106 0.7768 H 1 ****1 0.0636 37 H 5.9610 -4.4712 -3.3717 H 1 ****1 0.1490 38 H -1.0667 1.8325 -4.7168 H 1 ****1 0.0272 39 H -1.7154 2.1114 -3.3776 H 1 ****1 0.0272 40 H -1.3606 -0.7178 -4.7514 H 1 ****1 0.0272 41 H -2.0600 -0.8773 -3.4179 H 1 ****1 0.0272 42 H 6.9573 -5.6284 -5.1267 H 1 ****1 0.0462 43 H 5.9205 -7.0031 -4.7865 H 1 ****1 0.0462 44 H 7.2322 -7.5220 -2.8107 H 1 ****1 0.0278 45 H 8.2610 -6.1297 -3.1340 H 1 ****1 0.0278 46 H 7.9528 -8.5228 -4.9123 H 1 ****1 0.0230 47 H 9.3257 -8.1817 -3.8867 H 1 ****1 0.0230 48 H 8.9606 -7.1325 -5.2354 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 1 24 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 25 1 27 22 23 1 28 23 11 1 29 25 26 1 30 26 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 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 @MOLECULE DC-LH-0000549 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5173 0.5527 -0.3305 C.ar 1 ****1 -0.0610 2 C2 -2.5472 -0.8342 -0.2986 C.ar 1 ****1 -0.0597 3 C3 -1.3540 -1.5518 -0.3978 C.ar 1 ****1 -0.0356 4 C4 -0.1215 -0.9197 -0.4975 C.ar 1 ****1 0.0763 5 C5 -0.0729 0.4792 -0.4815 C.ar 1 ****1 0.0405 6 C6 -1.2909 1.2098 -0.4313 C.ar 1 ****1 -0.0493 7 N1 0.9644 -1.6853 -0.6042 N.ar 1 ****1 -0.2316 8 C7 2.1584 -1.0815 -0.6974 C.ar 1 ****1 0.1348 9 N2 2.3124 0.2499 -0.6212 N.ar 1 ****1 -0.2163 10 C8 1.2230 1.0294 -0.5056 C.ar 1 ****1 0.1342 11 C9 3.3786 -1.9501 -0.8858 C.3 1 ****1 0.0191 12 N3 1.3865 2.4431 -0.3884 N.pl3 1 ****1 -0.2989 13 C10 2.5939 3.1856 -0.4391 C.ar 1 ****1 0.0324 14 C11 3.6950 2.7887 -1.2034 C.ar 1 ****1 -0.0398 15 C12 4.8574 3.5696 -1.2714 C.ar 1 ****1 -0.0479 16 C13 4.9135 4.8096 -0.6282 C.ar 1 ****1 0.0368 17 C14 3.8145 5.2445 0.1072 C.ar 1 ****1 -0.0479 18 C15 2.6652 4.4356 0.2020 C.ar 1 ****1 -0.0398 19 C16 6.1294 5.6546 -0.8575 C.2 1 ****1 0.2441 20 O1 6.7821 5.5125 -1.8772 O.2 1 ****1 -0.2702 21 N4 6.4542 6.5700 0.1112 N.am 1 ****1 -0.3114 22 C17 4.5704 -1.4517 -1.6729 C.3 1 ****1 -0.0427 23 C18 3.6960 -2.5231 -2.2507 C.3 1 ****1 -0.0427 24 C19 7.6213 7.4287 -0.0056 C.3 1 ****1 0.0116 25 C20 8.8848 6.7927 0.5743 C.3 1 ****1 -0.0402 26 C21 10.0832 7.7285 0.4867 C.3 1 ****1 -0.0639 27 H -3.3948 1.0934 -0.2801 H 1 ****1 0.0618 28 H -3.4460 -1.3320 -0.2021 H 1 ****1 0.0618 29 H -1.3888 -2.5832 -0.3970 H 1 ****1 0.0639 30 H -1.2678 2.2408 -0.4700 H 1 ****1 0.0625 31 H 3.2353 -2.3488 0.0968 H 1 ****1 0.0379 32 H 0.5622 2.9650 -0.2566 H 1 ****1 0.1536 33 H 3.6514 1.9016 -1.7289 H 1 ****1 0.0636 34 H 5.6757 3.2274 -1.7989 H 1 ****1 0.0626 35 H 3.8418 6.1598 0.5831 H 1 ****1 0.0626 36 H 1.8583 4.7671 0.7535 H 1 ****1 0.0636 37 H 5.8810 6.6475 0.9078 H 1 ****1 0.1490 38 H 5.5620 -1.6890 -1.3482 H 1 ****1 0.0272 39 H 4.9075 -0.4921 -2.0051 H 1 ****1 0.0272 40 H 4.0640 -3.5241 -2.3375 H 1 ****1 0.0272 41 H 3.1521 -2.6428 -3.1644 H 1 ****1 0.0272 42 H 7.4274 8.3421 0.5169 H 1 ****1 0.0462 43 H 7.7945 7.5970 -1.0480 H 1 ****1 0.0462 44 H 9.1036 5.8985 0.0290 H 1 ****1 0.0278 45 H 8.7049 6.5802 1.6075 H 1 ****1 0.0278 46 H 10.2836 7.9564 -0.5394 H 1 ****1 0.0230 47 H 10.9387 7.2541 0.9203 H 1 ****1 0.0230 48 H 9.8694 8.6326 1.0176 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 22 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 20 2 24 19 21 am 25 21 24 1 26 22 23 1 27 23 11 1 28 24 25 1 29 25 26 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000550 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3586 0.1536 -1.6029 C.ar 1 ****1 -0.0610 2 C2 -2.3017 -1.2275 -1.4958 C.ar 1 ****1 -0.0597 3 C3 -1.1045 -1.8422 -1.1207 C.ar 1 ****1 -0.0356 4 C4 0.0419 -1.1133 -0.8287 C.ar 1 ****1 0.0763 5 C5 -0.0026 0.2827 -0.9330 C.ar 1 ****1 0.0405 6 C6 -1.2145 0.9062 -1.3423 C.ar 1 ****1 -0.0493 7 N1 1.1391 -1.7875 -0.4734 N.ar 1 ****1 -0.2316 8 C7 2.2501 -1.0900 -0.1961 C.ar 1 ****1 0.1348 9 N2 2.2969 0.2462 -0.2484 N.ar 1 ****1 -0.2163 10 C8 1.1990 0.9375 -0.6087 C.ar 1 ****1 0.1342 11 C9 3.5157 -1.8397 0.1480 C.3 1 ****1 0.0191 12 N3 1.2932 2.3532 -0.7163 N.pl3 1 ****1 -0.2989 13 C10 2.4294 3.1597 -0.4693 C.ar 1 ****1 0.0324 14 C11 2.2689 4.4814 -0.0258 C.ar 1 ****1 -0.0398 15 C12 3.3810 5.3060 0.2023 C.ar 1 ****1 -0.0479 16 C13 4.6746 4.8226 -0.0166 C.ar 1 ****1 0.0368 17 C14 4.8485 3.5087 -0.4502 C.ar 1 ****1 -0.0479 18 C15 3.7348 2.7029 -0.6939 C.ar 1 ****1 -0.0398 19 C16 5.8437 5.7046 0.2437 C.2 1 ****1 0.2443 20 O1 5.7643 6.6071 1.0780 O.2 1 ****1 -0.2702 21 N4 6.9681 5.4529 -0.5094 N.am 1 ****1 -0.3090 22 C17 3.5401 -2.7376 1.3635 C.3 1 ****1 -0.0427 23 C18 4.3418 -1.4707 1.3618 C.3 1 ****1 -0.0427 24 C19 8.1785 6.2383 -0.3812 C.3 1 ****1 0.0178 25 C20 9.4164 5.4036 -0.7007 C.3 1 ****1 -0.0469 26 C21 9.5878 4.2250 0.2491 C.3 1 ****1 -0.0469 27 H -3.2390 0.6197 -1.8728 H 1 ****1 0.0618 28 H -3.1388 -1.7982 -1.6921 H 1 ****1 0.0618 29 H -1.0705 -2.8717 -1.0583 H 1 ****1 0.0639 30 H -1.2470 1.9323 -1.4478 H 1 ****1 0.0625 31 H 3.7247 -1.9501 -0.8956 H 1 ****1 0.0379 32 H 0.4751 2.8252 -0.9940 H 1 ****1 0.1536 33 H 1.3193 4.8521 0.1350 H 1 ****1 0.0636 34 H 3.2435 6.2739 0.5332 H 1 ****1 0.0626 35 H 5.7992 3.1325 -0.5907 H 1 ****1 0.0626 36 H 3.8770 1.7445 -1.0492 H 1 ****1 0.0636 37 H 6.9490 4.7128 -1.1582 H 1 ****1 0.1493 38 H 4.0371 -3.6840 1.3183 H 1 ****1 0.0272 39 H 2.7948 -3.1579 2.0060 H 1 ****1 0.0272 40 H 5.4098 -1.5142 1.3147 H 1 ****1 0.0272 41 H 4.4040 -0.6153 2.0016 H 1 ****1 0.0272 42 H 7.8883 7.2679 -0.3543 H 1 ****1 0.0493 43 H 9.1893 4.3657 -0.5736 H 1 ****1 0.0247 44 H 10.2120 5.6781 -0.0399 H 1 ****1 0.0247 45 H 9.7155 5.5819 -1.7124 H 1 ****1 0.0247 46 H 9.2247 3.3602 -0.2659 H 1 ****1 0.0247 47 H 9.5265 4.0632 1.3050 H 1 ****1 0.0247 48 H 10.6065 4.4024 -0.0261 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 22 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 20 2 24 19 21 am 25 21 24 1 26 22 23 1 27 23 11 1 28 24 25 1 29 24 26 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000551 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8083 1.5408 2.3256 C.ar 1 ****1 0.0418 2 C2 2.0530 2.6663 2.0307 C.ar 1 ****1 -0.0413 3 C3 1.0737 2.5935 1.0356 C.ar 1 ****1 -0.0342 4 C4 0.8145 1.4165 0.3420 C.ar 1 ****1 0.0764 5 C5 1.5491 0.2717 0.6641 C.ar 1 ****1 0.0418 6 C6 2.5711 0.3491 1.6470 C.ar 1 ****1 -0.0309 7 N1 -0.1296 1.4269 -0.5997 N.ar 1 ****1 -0.2316 8 C7 -0.3821 0.2858 -1.2654 C.ar 1 ****1 0.1348 9 N2 0.2606 -0.8682 -1.0173 N.ar 1 ****1 -0.2163 10 C8 1.1996 -0.8835 -0.0548 C.ar 1 ****1 0.1342 11 C9 -1.4343 0.3107 -2.3479 C.3 1 ****1 0.0191 12 N3 1.8106 -2.1173 0.2967 N.pl3 1 ****1 -0.2989 13 C10 1.9651 -3.2763 -0.4941 C.ar 1 ****1 0.0324 14 C11 2.0740 -3.2247 -1.8891 C.ar 1 ****1 -0.0398 15 C12 2.3436 -4.3766 -2.6397 C.ar 1 ****1 -0.0479 16 C13 2.5462 -5.6030 -1.9977 C.ar 1 ****1 0.0368 17 C14 2.4546 -5.6652 -0.6039 C.ar 1 ****1 -0.0479 18 C15 2.1777 -4.5113 0.1379 C.ar 1 ****1 -0.0398 19 C16 2.8302 -6.8557 -2.7520 C.2 1 ****1 0.2443 20 O1 2.5344 -7.9438 -2.2589 O.2 1 ****1 -0.2702 21 N4 3.4499 -6.7134 -3.9747 N.am 1 ****1 -0.3090 22 C17 -2.8638 0.6745 -2.0096 C.3 1 ****1 -0.0427 23 C18 -2.5240 -0.7374 -2.3817 C.3 1 ****1 -0.0427 24 C19 3.8136 -7.8521 -4.8080 C.3 1 ****1 0.0178 25 C20 3.1073 -7.7710 -6.1583 C.3 1 ****1 -0.0469 26 C21 5.3257 -7.8927 -5.0007 C.3 1 ****1 -0.0469 27 Cl1 4.0254 1.6160 3.5365 Cl 1 ****1 -0.0835 28 H 2.2125 3.5489 2.5411 H 1 ****1 0.0633 29 H 0.5267 3.4388 0.8090 H 1 ****1 0.0639 30 H 3.1419 -0.4840 1.8594 H 1 ****1 0.0640 31 H -0.7018 0.6657 -3.0424 H 1 ****1 0.0379 32 H 2.1732 -2.1707 1.2104 H 1 ****1 0.1536 33 H 1.9535 -2.3214 -2.3734 H 1 ****1 0.0636 34 H 2.3928 -4.3202 -3.6690 H 1 ****1 0.0626 35 H 2.5920 -6.5663 -0.1200 H 1 ****1 0.0626 36 H 2.1289 -4.5695 1.1671 H 1 ****1 0.0636 37 H 3.6551 -5.8064 -4.2979 H 1 ****1 0.1493 38 H -3.4339 1.2817 -2.6814 H 1 ****1 0.0272 39 H -3.3475 1.1403 -1.1766 H 1 ****1 0.0272 40 H -2.8522 -1.1366 -3.3186 H 1 ****1 0.0272 41 H -2.6658 -1.6937 -1.9232 H 1 ****1 0.0272 42 H 3.5029 -8.7516 -4.3189 H 1 ****1 0.0493 43 H 3.4057 -6.8763 -6.6638 H 1 ****1 0.0247 44 H 2.0481 -7.7586 -6.0066 H 1 ****1 0.0247 45 H 3.3727 -8.6211 -6.7513 H 1 ****1 0.0247 46 H 5.6472 -6.9968 -5.4894 H 1 ****1 0.0247 47 H 5.5862 -8.7395 -5.6006 H 1 ****1 0.0247 48 H 5.8048 -7.9703 -4.0471 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 1 27 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 24 26 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000552 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2652 0.9140 3.1619 C.ar 1 ****1 -0.0497 2 C2 -0.0120 2.1298 2.5414 C.ar 1 ****1 -0.0568 3 C3 0.1554 2.2655 1.1605 C.ar 1 ****1 -0.0353 4 C4 0.5983 1.2173 0.3665 C.ar 1 ****1 0.0763 5 C5 0.8915 -0.0061 0.9719 C.ar 1 ****1 0.0407 6 C6 0.7143 -0.1520 2.3741 C.ar 1 ****1 -0.0463 7 N1 0.7421 1.4331 -0.9420 N.ar 1 ****1 -0.2316 8 C7 1.2056 0.4310 -1.7097 C.ar 1 ****1 0.1348 9 N2 1.5315 -0.7731 -1.2160 N.ar 1 ****1 -0.2163 10 C8 1.3912 -0.9892 0.1039 C.ar 1 ****1 0.1342 11 C9 1.4061 0.6557 -3.1920 C.3 1 ****1 0.0191 12 N3 1.7651 -2.2553 0.6290 N.pl3 1 ****1 -0.2989 13 C10 2.6602 -3.1807 0.0481 C.ar 1 ****1 0.0324 14 C11 2.5115 -4.5434 0.3341 C.ar 1 ****1 -0.0398 15 C12 3.3799 -5.4913 -0.2121 C.ar 1 ****1 -0.0479 16 C13 4.4415 -5.0856 -1.0310 C.ar 1 ****1 0.0368 17 C14 4.6429 -3.7253 -1.2690 C.ar 1 ****1 -0.0479 18 C15 3.7678 -2.7823 -0.7161 C.ar 1 ****1 -0.0398 19 C16 5.3359 -6.0834 -1.6860 C.2 1 ****1 0.2443 20 O1 5.8491 -5.8478 -2.7662 O.2 1 ****1 -0.2702 21 N4 5.5072 -7.2604 -0.9797 N.am 1 ****1 -0.3090 22 C17 1.8102 2.0148 -3.7170 C.3 1 ****1 -0.0427 23 C18 0.4318 1.4872 -3.9934 C.3 1 ****1 -0.0427 24 C19 6.3581 -8.3353 -1.4614 C.3 1 ****1 0.0178 25 C20 7.7941 -8.1274 -0.9915 C.3 1 ****1 -0.0469 26 C21 5.8113 -9.6735 -0.9747 C.3 1 ****1 -0.0469 27 C22 0.0911 0.7427 4.6409 C.3 1 ****1 -0.0397 28 H -0.3415 2.9312 3.1019 H 1 ****1 0.0621 29 H -0.0568 3.1733 0.7178 H 1 ****1 0.0639 30 H 0.9204 -1.0598 2.8194 H 1 ****1 0.0628 31 H 1.7958 -0.3378 -3.2701 H 1 ****1 0.0379 32 H 1.3580 -2.5146 1.4871 H 1 ****1 0.1536 33 H 1.7492 -4.8518 0.9576 H 1 ****1 0.0636 34 H 3.2390 -6.4938 -0.0117 H 1 ****1 0.0626 35 H 5.4360 -3.4147 -1.8518 H 1 ****1 0.0626 36 H 3.9404 -1.7770 -0.8732 H 1 ****1 0.0636 37 H 5.0369 -7.3736 -0.1222 H 1 ****1 0.1493 38 H 2.5228 2.0907 -4.5116 H 1 ****1 0.0272 39 H 2.2034 2.9080 -3.2782 H 1 ****1 0.0272 40 H 0.1631 1.1877 -4.9849 H 1 ****1 0.0272 41 H -0.5620 1.8499 -3.8327 H 1 ****1 0.0272 42 H 6.3609 -8.3340 -2.5314 H 1 ****1 0.0493 43 H 7.8225 -8.1242 0.0781 H 1 ****1 0.0247 44 H 8.1582 -7.1914 -1.3608 H 1 ****1 0.0247 45 H 8.4091 -8.9206 -1.3623 H 1 ****1 0.0247 46 H 5.8033 -9.6877 0.0952 H 1 ****1 0.0247 47 H 6.4325 -10.4657 -1.3372 H 1 ****1 0.0247 48 H 4.8145 -9.8059 -1.3406 H 1 ****1 0.0247 49 H -0.2569 1.6601 5.0677 H 1 ****1 0.0278 50 H 1.0291 0.4773 5.0821 H 1 ****1 0.0278 51 H -0.6231 -0.0316 4.8287 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 27 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 24 26 1 31 2 28 1 32 3 29 1 33 6 30 1 34 11 31 1 35 12 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000553 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6607 -0.3028 0.2237 C.ar 1 ****1 -0.0497 2 C2 -2.5495 1.0476 -0.0976 C.ar 1 ****1 -0.0568 3 C3 -1.2863 1.6330 -0.2381 C.ar 1 ****1 -0.0353 4 C4 -0.1141 0.9072 -0.0659 C.ar 1 ****1 0.0763 5 C5 -0.2106 -0.4471 0.2516 C.ar 1 ****1 0.0407 6 C6 -1.4890 -1.0458 0.3933 C.ar 1 ****1 -0.0463 7 N1 1.0572 1.5322 -0.2008 N.ar 1 ****1 -0.2316 8 C7 2.1869 0.8302 0.0067 C.ar 1 ****1 0.1348 9 N2 2.1964 -0.4750 0.3301 N.ar 1 ****1 -0.2163 10 C8 1.0126 -1.1069 0.4443 C.ar 1 ****1 0.1342 11 C9 3.5025 1.5597 -0.1352 C.3 1 ****1 0.0191 12 N3 0.9915 -2.5028 0.7186 N.pl3 1 ****1 -0.2989 13 C10 1.9536 -3.2509 1.4253 C.ar 1 ****1 0.0324 14 C11 2.1268 -4.6111 1.1323 C.ar 1 ****1 -0.0398 15 C12 3.0542 -5.3866 1.8370 C.ar 1 ****1 -0.0479 16 C13 3.7932 -4.8204 2.8792 C.ar 1 ****1 0.0368 17 C14 3.5851 -3.4793 3.2205 C.ar 1 ****1 -0.0479 18 C15 2.6638 -2.7089 2.5035 C.ar 1 ****1 -0.0398 19 C16 4.8146 -5.6529 3.5713 C.2 1 ****1 0.2443 20 O1 5.3916 -6.5511 2.9614 O.2 1 ****1 -0.2702 21 N4 5.0311 -5.3508 4.9000 N.am 1 ****1 -0.3085 22 C17 4.4748 1.6344 1.0199 C.3 1 ****1 -0.0427 23 C18 3.7116 2.8592 0.6148 C.3 1 ****1 -0.0427 24 C19 5.9684 -6.0517 5.7178 C.3 1 ****1 0.0235 25 C20 5.4987 -6.8016 6.9327 C.3 1 ****1 -0.0328 26 C21 -3.9967 -0.9623 0.3879 C.3 1 ****1 -0.0397 27 C22 6.2931 -5.5394 7.0958 C.3 1 ****1 -0.0328 28 H -3.3995 1.6172 -0.2322 H 1 ****1 0.0621 29 H -1.2234 2.6350 -0.4771 H 1 ****1 0.0639 30 H -1.5551 -2.0490 0.6262 H 1 ****1 0.0628 31 H 3.5698 1.2401 -1.1542 H 1 ****1 0.0379 32 H 0.2162 -3.0030 0.3753 H 1 ****1 0.1536 33 H 1.5622 -5.0466 0.3862 H 1 ****1 0.0636 34 H 3.1926 -6.3781 1.5867 H 1 ****1 0.0626 35 H 4.1118 -3.0585 4.0018 H 1 ****1 0.0626 36 H 2.5050 -1.7255 2.7734 H 1 ****1 0.0636 37 H 4.5143 -4.6165 5.3038 H 1 ****1 0.1493 38 H 5.5273 1.5762 0.8363 H 1 ****1 0.0272 39 H 4.6026 1.0935 1.9342 H 1 ****1 0.0272 40 H 4.2198 3.6734 0.1418 H 1 ****1 0.0272 41 H 3.0708 3.5514 1.1199 H 1 ****1 0.0272 42 H 6.5381 -6.3030 4.8476 H 1 ****1 0.0498 43 H 5.9376 -7.7453 7.1812 H 1 ****1 0.0284 44 H 4.5504 -7.1486 7.2866 H 1 ****1 0.0284 45 H -4.7719 -0.2438 0.2218 H 1 ****1 0.0278 46 H -4.0810 -1.3552 1.3796 H 1 ****1 0.0278 47 H -4.0907 -1.7587 -0.3204 H 1 ****1 0.0278 48 H 7.2984 -5.5832 7.4597 H 1 ****1 0.0284 49 H 6.1461 -4.6144 7.6131 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 1 26 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 25 27 1 31 27 24 1 32 2 28 1 33 3 29 1 34 6 30 1 35 11 31 1 36 12 32 1 37 14 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 @MOLECULE DC-LH-0000554 46 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.8503 -2.3417 -3.0555 C.ar 1 ****1 0.0418 2 C2 6.4757 -1.2318 -3.6017 C.ar 1 ****1 -0.0413 3 C3 5.9298 0.0326 -3.3769 C.ar 1 ****1 -0.0342 4 C4 4.7909 0.2147 -2.5997 C.ar 1 ****1 0.0764 5 C5 4.1452 -0.8991 -2.0492 C.ar 1 ****1 0.0418 6 C6 4.6764 -2.1896 -2.3194 C.ar 1 ****1 -0.0309 7 N1 4.3573 1.4607 -2.4311 N.ar 1 ****1 -0.2316 8 C7 3.2308 1.6630 -1.7267 C.ar 1 ****1 0.1348 9 N2 2.5270 0.6612 -1.1580 N.ar 1 ****1 -0.2163 10 C8 2.9879 -0.6016 -1.2978 C.ar 1 ****1 0.1342 11 C9 2.7809 3.0992 -1.5520 C.3 1 ****1 0.0191 12 N3 2.1921 -1.6128 -0.6901 N.pl3 1 ****1 -0.2989 13 C10 2.6152 -2.6121 0.2258 C.ar 1 ****1 0.0324 14 C11 1.8746 -3.8002 0.3493 C.ar 1 ****1 -0.0398 15 C12 2.2980 -4.8404 1.2018 C.ar 1 ****1 -0.0479 16 C13 3.4787 -4.7080 1.9407 C.ar 1 ****1 0.0368 17 C14 4.1710 -3.4907 1.8800 C.ar 1 ****1 -0.0479 18 C15 3.7175 -2.4440 1.0678 C.ar 1 ****1 -0.0398 19 C16 3.9811 -5.8089 2.8203 C.2 1 ****1 0.2443 20 O1 3.1881 -6.5994 3.3456 O.2 1 ****1 -0.2702 21 N4 5.3559 -5.8612 2.9797 N.am 1 ****1 -0.3085 22 C17 1.4354 3.5728 -2.0493 C.3 1 ****1 -0.0427 23 C18 2.6783 4.0050 -2.7661 C.3 1 ****1 -0.0427 24 C19 6.0507 -6.8374 3.7634 C.3 1 ****1 0.0235 25 C20 7.3615 -6.4884 4.4197 C.3 1 ****1 -0.0328 26 Cl1 6.5348 -3.9034 -3.2715 Cl 1 ****1 -0.0835 27 C21 7.3393 -7.4192 3.2445 C.3 1 ****1 -0.0328 28 H 7.3328 -1.3390 -4.1666 H 1 ****1 0.0633 29 H 6.3846 0.8569 -3.7997 H 1 ****1 0.0639 30 H 4.1859 -3.0258 -1.9656 H 1 ****1 0.0640 31 H 3.2829 3.1278 -0.6075 H 1 ****1 0.0379 32 H 1.2380 -1.6204 -0.9327 H 1 ****1 0.1536 33 H 1.0045 -3.9134 -0.1941 H 1 ****1 0.0636 34 H 1.7354 -5.7019 1.2809 H 1 ****1 0.0626 35 H 5.0272 -3.3641 2.4421 H 1 ****1 0.0626 36 H 4.2049 -1.5347 1.0915 H 1 ****1 0.0636 37 H 5.8949 -5.1772 2.5205 H 1 ****1 0.1493 38 H 0.8752 4.2829 -1.4776 H 1 ****1 0.0272 39 H 0.5274 3.0883 -2.3417 H 1 ****1 0.0272 40 H 3.0053 5.0219 -2.7037 H 1 ****1 0.0272 41 H 3.0236 3.9556 -3.7776 H 1 ****1 0.0272 42 H 5.1180 -7.2339 4.1066 H 1 ****1 0.0498 43 H 7.5877 -6.8647 5.3955 H 1 ****1 0.0284 44 H 7.8712 -5.5769 4.6525 H 1 ****1 0.0284 45 H 7.5500 -8.4591 3.3823 H 1 ****1 0.0284 46 H 7.8270 -7.4457 2.2925 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 1 26 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 25 27 1 31 27 24 1 32 2 28 1 33 3 29 1 34 6 30 1 35 11 31 1 36 12 32 1 37 14 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 27 45 1 50 27 46 1 @MOLECULE DC-LH-0000555 46 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.5528 -0.6777 0.3990 C.ar 1 ****1 -0.0610 2 C2 4.1887 -1.9585 0.0152 C.ar 1 ****1 -0.0597 3 C3 2.8704 -2.2126 -0.3692 C.ar 1 ****1 -0.0356 4 C4 1.9029 -1.2141 -0.3973 C.ar 1 ****1 0.0763 5 C5 2.2688 0.0944 -0.0698 C.ar 1 ****1 0.0405 6 C6 3.6022 0.3406 0.3617 C.ar 1 ****1 -0.0493 7 N1 0.6542 -1.5590 -0.7172 N.ar 1 ****1 -0.2316 8 C7 -0.2973 -0.6103 -0.6983 C.ar 1 ****1 0.1348 9 N2 -0.0363 0.6883 -0.4704 N.ar 1 ****1 -0.2163 10 C8 1.2309 1.0394 -0.1865 C.ar 1 ****1 0.1342 11 C9 -1.7380 -1.0114 -0.9143 C.3 1 ****1 0.0191 12 N3 1.4029 2.4205 0.0345 N.pl3 1 ****1 -0.2989 13 C10 2.4507 3.2538 -0.4075 C.ar 1 ****1 0.0324 14 C11 2.7993 4.3625 0.3705 C.ar 1 ****1 -0.0398 15 C12 3.9168 5.1401 0.0465 C.ar 1 ****1 -0.0479 16 C13 4.6722 4.8431 -1.0924 C.ar 1 ****1 0.0368 17 C14 4.2546 3.8044 -1.9362 C.ar 1 ****1 -0.0479 18 C15 3.1417 3.0277 -1.6013 C.ar 1 ****1 -0.0398 19 C16 5.9276 5.6169 -1.3481 C.2 1 ****1 0.2443 20 O1 6.5235 6.1471 -0.4227 O.2 1 ****1 -0.2702 21 N4 6.3214 5.6796 -2.6728 N.am 1 ****1 -0.3085 22 C17 -2.5971 -1.3381 0.2901 C.3 1 ****1 -0.0427 23 C18 -2.2139 -2.4260 -0.6674 C.3 1 ****1 -0.0427 24 C19 7.4235 6.4639 -3.1328 C.3 1 ****1 0.0235 25 C20 7.1842 7.5806 -4.1126 C.3 1 ****1 -0.0328 26 C21 7.8802 6.3300 -4.5625 C.3 1 ****1 -0.0328 27 H 5.5171 -0.4801 0.7089 H 1 ****1 0.0618 28 H 4.8865 -2.7188 0.0135 H 1 ****1 0.0618 29 H 2.6056 -3.1723 -0.6411 H 1 ****1 0.0639 30 H 3.8709 1.2934 0.6533 H 1 ****1 0.0625 31 H -1.7924 -0.3418 -1.7472 H 1 ****1 0.0379 32 H 0.7006 2.8603 0.5662 H 1 ****1 0.1536 33 H 2.2263 4.6098 1.1924 H 1 ****1 0.0636 34 H 4.1840 5.9342 0.6491 H 1 ****1 0.0626 35 H 4.7713 3.6123 -2.8086 H 1 ****1 0.0626 36 H 2.8277 2.2810 -2.2408 H 1 ****1 0.0636 37 H 5.8147 5.1554 -3.3344 H 1 ****1 0.1493 38 H -3.6100 -0.9959 0.3325 H 1 ****1 0.0272 39 H -2.5031 -1.1938 1.3461 H 1 ****1 0.0272 40 H -2.9542 -2.8596 -1.3069 H 1 ****1 0.0272 41 H -1.7341 -3.3779 -0.5747 H 1 ****1 0.0272 42 H 7.8938 6.3856 -2.1748 H 1 ****1 0.0498 43 H 7.7324 8.4953 -4.0248 H 1 ****1 0.0284 44 H 6.3244 8.1265 -4.4407 H 1 ****1 0.0284 45 H 8.9244 6.3531 -4.7948 H 1 ****1 0.0284 46 H 7.7221 5.6156 -5.3432 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 22 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 20 2 24 19 21 am 25 21 24 1 26 22 23 1 27 23 11 1 28 24 25 1 29 25 26 1 30 26 24 1 31 1 27 1 32 2 28 1 33 3 29 1 34 6 30 1 35 11 31 1 36 12 32 1 37 14 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 21 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 @MOLECULE DC-LH-0000556 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1990 0.6100 1.2712 C.ar 1 ****1 -0.0610 2 C2 -2.2437 -0.7729 1.1682 C.ar 1 ****1 -0.0597 3 C3 -1.1836 -1.4558 0.5699 C.ar 1 ****1 -0.0356 4 C4 -0.0711 -0.7934 0.0719 C.ar 1 ****1 0.0763 5 C5 -0.0050 0.5990 0.1825 C.ar 1 ****1 0.0405 6 C6 -1.0866 1.2968 0.7870 C.ar 1 ****1 -0.0493 7 N1 0.8909 -1.5283 -0.4851 N.ar 1 ****1 -0.2316 8 C7 1.9731 -0.8993 -0.9663 C.ar 1 ****1 0.1348 9 N2 2.1311 0.4265 -0.8986 N.ar 1 ****1 -0.2163 10 C8 1.1705 1.1740 -0.3312 C.ar 1 ****1 0.1342 11 C9 3.0746 -1.7012 -1.6114 C.3 1 ****1 0.0191 12 N3 1.3768 2.5743 -0.2221 N.pl3 1 ****1 -0.2989 13 C10 2.5225 3.3120 -0.6027 C.ar 1 ****1 0.0324 14 C11 2.3676 4.6714 -0.9067 C.ar 1 ****1 -0.0398 15 C12 3.4675 5.4653 -1.2409 C.ar 1 ****1 -0.0479 16 C13 4.7558 4.9187 -1.2393 C.ar 1 ****1 0.0368 17 C14 4.9291 3.5688 -0.9388 C.ar 1 ****1 -0.0479 18 C15 3.8214 2.7825 -0.6042 C.ar 1 ****1 -0.0398 19 C16 5.9541 5.7506 -1.5401 C.2 1 ****1 0.2441 20 O1 6.9493 5.2619 -2.0497 O.2 1 ****1 -0.2702 21 N4 5.8491 7.0693 -1.1605 N.am 1 ****1 -0.3111 22 C17 3.0500 -1.9363 -3.1054 C.3 1 ****1 -0.0427 23 C18 2.8029 -3.0795 -2.1661 C.3 1 ****1 -0.0427 24 C19 6.9220 8.0114 -1.3556 C.3 1 ****1 0.0147 25 C20 6.4731 9.3463 -0.8482 C.3 1 ****1 -0.0254 26 C21 5.2602 10.0202 -1.4479 C.3 1 ****1 -0.0485 27 C22 6.6290 10.5924 -1.6821 C.3 1 ****1 -0.0485 28 H -2.9822 1.1256 1.7024 H 1 ****1 0.0618 29 H -3.0567 -1.2940 1.5321 H 1 ****1 0.0618 30 H -1.2288 -2.4841 0.4958 H 1 ****1 0.0639 31 H -1.0477 2.3249 0.8682 H 1 ****1 0.0625 32 H 3.7748 -1.2963 -0.9110 H 1 ****1 0.0379 33 H 0.6349 3.0935 0.1641 H 1 ****1 0.1536 34 H 1.4258 5.0927 -0.8834 H 1 ****1 0.0636 35 H 3.3296 6.4574 -1.4895 H 1 ****1 0.0626 36 H 5.8721 3.1504 -0.9631 H 1 ****1 0.0626 37 H 3.9630 1.7916 -0.3531 H 1 ****1 0.0636 38 H 5.0137 7.3792 -0.7419 H 1 ****1 0.1490 39 H 3.9590 -1.8939 -3.6682 H 1 ****1 0.0272 40 H 2.5191 -1.5069 -3.9292 H 1 ****1 0.0272 41 H 3.5358 -3.8519 -2.0604 H 1 ****1 0.0272 42 H 2.0226 -3.8016 -2.0449 H 1 ****1 0.0272 43 H 7.1577 8.0808 -2.3970 H 1 ****1 0.0465 44 H 7.7951 7.6906 -0.8269 H 1 ****1 0.0465 45 H 6.7777 9.0558 0.1356 H 1 ****1 0.0316 46 H 4.5665 10.5341 -0.8158 H 1 ****1 0.0269 47 H 4.4540 9.7057 -2.0773 H 1 ****1 0.0269 48 H 6.9091 11.5146 -1.2174 H 1 ****1 0.0269 49 H 7.1996 10.8544 -2.5485 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 22 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 20 2 24 19 21 am 25 21 24 1 26 22 23 1 27 23 11 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 25 1 32 1 28 1 33 2 29 1 34 3 30 1 35 6 31 1 36 11 32 1 37 12 33 1 38 14 34 1 39 15 35 1 40 17 36 1 41 18 37 1 42 21 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 @MOLECULE DC-LH-0000557 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4658 1.0270 3.0305 C.ar 1 ****1 -0.0497 2 C2 0.0317 2.1629 2.3514 C.ar 1 ****1 -0.0568 3 C3 0.1070 2.2173 0.9565 C.ar 1 ****1 -0.0353 4 C4 0.5980 1.1595 0.2046 C.ar 1 ****1 0.0763 5 C5 1.0035 -0.0004 0.8655 C.ar 1 ****1 0.0407 6 C6 0.9492 -0.0526 2.2840 C.ar 1 ****1 -0.0463 7 N1 0.6754 1.3030 -1.1192 N.ar 1 ****1 -0.2316 8 C7 1.1635 0.2828 -1.8450 C.ar 1 ****1 0.1348 9 N2 1.5554 -0.8803 -1.3040 N.ar 1 ****1 -0.2163 10 C8 1.4780 -1.0244 0.0314 C.ar 1 ****1 0.1342 11 C9 1.3155 0.4586 -3.3359 C.3 1 ****1 0.0191 12 N3 1.8860 -2.2502 0.6175 N.pl3 1 ****1 -0.2989 13 C10 2.8323 -3.1806 0.1433 C.ar 1 ****1 0.0324 14 C11 3.7829 -2.8514 -0.8289 C.ar 1 ****1 -0.0398 15 C12 4.7768 -3.7546 -1.2054 C.ar 1 ****1 -0.0479 16 C13 4.8748 -4.9958 -0.5736 C.ar 1 ****1 0.0368 17 C14 3.9599 -5.3315 0.4275 C.ar 1 ****1 -0.0479 18 C15 2.9534 -4.4231 0.7866 C.ar 1 ****1 -0.0398 19 C16 5.9464 -5.9582 -0.9587 C.2 1 ****1 0.2441 20 O1 5.7705 -7.1622 -0.8786 O.2 1 ****1 -0.2702 21 N4 7.1234 -5.3672 -1.3714 N.am 1 ****1 -0.3111 22 C17 0.3749 1.3614 -4.1020 C.3 1 ****1 -0.0427 23 C18 0.2877 -0.1254 -4.2777 C.3 1 ****1 -0.0427 24 C19 8.2726 -6.1356 -1.7812 C.3 1 ****1 0.0147 25 C20 9.3600 -5.1875 -2.1877 C.3 1 ****1 -0.0254 26 C21 9.1735 -4.2762 -3.3783 C.3 1 ****1 -0.0485 27 C22 10.1697 -5.3987 -3.4436 C.3 1 ****1 -0.0485 28 C23 0.4288 0.9563 4.5276 C.3 1 ****1 -0.0397 29 H -0.3461 2.9655 2.8787 H 1 ****1 0.0621 30 H -0.2123 3.0703 0.4712 H 1 ****1 0.0639 31 H 1.2723 -0.9023 2.7725 H 1 ****1 0.0628 32 H 2.3777 0.3874 -3.2286 H 1 ****1 0.0379 33 H 1.4498 -2.4818 1.4692 H 1 ****1 0.1536 34 H 3.7481 -1.9221 -1.2763 H 1 ****1 0.0636 35 H 5.4421 -3.5046 -1.9537 H 1 ****1 0.0626 36 H 4.0245 -6.2458 0.9017 H 1 ****1 0.0626 37 H 2.2901 -4.6722 1.5370 H 1 ****1 0.0636 38 H 7.1805 -4.3845 -1.3865 H 1 ****1 0.1490 39 H 0.7494 1.9723 -4.8966 H 1 ****1 0.0272 40 H -0.3174 2.1322 -3.8345 H 1 ****1 0.0272 41 H 0.5999 -0.5738 -5.1976 H 1 ****1 0.0272 42 H -0.4928 -0.8517 -4.1871 H 1 ****1 0.0272 43 H 8.0115 -6.7613 -2.6090 H 1 ****1 0.0465 44 H 8.6076 -6.7523 -0.9735 H 1 ****1 0.0465 45 H 9.5995 -5.0577 -1.1529 H 1 ****1 0.0316 46 H 9.5126 -3.2623 -3.3338 H 1 ****1 0.0269 47 H 8.3382 -3.9712 -3.9734 H 1 ****1 0.0269 48 H 11.2179 -5.1835 -3.4461 H 1 ****1 0.0269 49 H 10.3365 -6.2230 -4.1051 H 1 ****1 0.0269 50 H 0.0305 1.8694 4.9180 H 1 ****1 0.0278 51 H 1.4203 0.8105 4.9024 H 1 ****1 0.0278 52 H -0.1910 0.1384 4.8308 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 28 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 25 1 33 2 29 1 34 3 30 1 35 6 31 1 36 11 32 1 37 12 33 1 38 14 34 1 39 15 35 1 40 17 36 1 41 18 37 1 42 21 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 @MOLECULE DC-LH-0000558 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2490 -0.6655 0.8734 C.ar 1 ****1 0.0418 2 C2 -3.1603 -1.2294 1.7535 C.ar 1 ****1 -0.0413 3 C3 -2.9622 -2.5385 2.2022 C.ar 1 ****1 -0.0342 4 C4 -1.8590 -3.2876 1.8120 C.ar 1 ****1 0.0764 5 C5 -0.9020 -2.6919 0.9848 C.ar 1 ****1 0.0418 6 C6 -1.1256 -1.3847 0.4848 C.ar 1 ****1 -0.0309 7 N1 -1.7649 -4.5474 2.2336 N.ar 1 ****1 -0.2316 8 C7 -0.7097 -5.2755 1.8309 C.ar 1 ****1 0.1348 9 N2 0.3103 -4.7526 1.1295 N.ar 1 ****1 -0.2163 10 C8 0.2367 -3.4696 0.7285 C.ar 1 ****1 0.1342 11 C9 -0.6850 -6.7586 2.1321 C.3 1 ****1 0.0191 12 N3 1.3269 -2.8744 0.0244 N.pl3 1 ****1 -0.2989 13 C10 2.5569 -3.4757 -0.3278 C.ar 1 ****1 0.0324 14 C11 3.7185 -2.6886 -0.4158 C.ar 1 ****1 -0.0398 15 C12 4.9428 -3.2528 -0.8016 C.ar 1 ****1 -0.0479 16 C13 5.0206 -4.6097 -1.1162 C.ar 1 ****1 0.0368 17 C14 3.8666 -5.3933 -1.0703 C.ar 1 ****1 -0.0479 18 C15 2.6488 -4.8236 -0.6838 C.ar 1 ****1 -0.0398 19 C16 6.2890 -5.2585 -1.5642 C.2 1 ****1 0.2441 20 O1 6.2602 -6.2101 -2.3235 O.2 1 ****1 -0.2702 21 N4 7.4488 -4.7214 -1.0464 N.am 1 ****1 -0.3111 22 C17 -1.2852 -7.7214 1.1264 C.3 1 ****1 -0.0427 23 C18 -1.9580 -7.5152 2.4496 C.3 1 ****1 -0.0427 24 C19 8.7443 -5.2660 -1.3840 C.3 1 ****1 0.0147 25 C20 9.7648 -4.1718 -1.3184 C.3 1 ****1 -0.0254 26 C21 9.6612 -2.9810 -2.2412 C.3 1 ****1 -0.0485 27 C22 10.7678 -3.9782 -2.4311 C.3 1 ****1 -0.0485 28 Cl1 -2.4993 0.9210 0.2649 Cl 1 ****1 -0.0835 29 H -3.9777 -0.6873 2.0746 H 1 ****1 0.0633 30 H -3.6545 -2.9602 2.8408 H 1 ****1 0.0639 31 H -0.4496 -0.9644 -0.1720 H 1 ****1 0.0640 32 H 0.2582 -6.6420 2.6236 H 1 ****1 0.0379 33 H 1.2083 -1.9357 -0.2475 H 1 ****1 0.1536 34 H 3.6694 -1.6820 -0.1934 H 1 ****1 0.0636 35 H 5.7881 -2.6630 -0.8530 H 1 ****1 0.0626 36 H 3.9117 -6.3932 -1.3215 H 1 ****1 0.0626 37 H 1.8006 -5.4111 -0.6612 H 1 ****1 0.0636 38 H 7.3932 -3.9519 -0.4348 H 1 ****1 0.1490 39 H -0.7942 -8.6484 0.9155 H 1 ****1 0.0272 40 H -1.5928 -7.6505 0.1040 H 1 ****1 0.0272 41 H -1.9468 -8.2955 3.1816 H 1 ****1 0.0272 42 H -2.9436 -7.2367 2.7592 H 1 ****1 0.0272 43 H 8.7162 -5.6716 -2.3737 H 1 ****1 0.0465 44 H 9.0014 -6.0421 -0.6938 H 1 ****1 0.0465 45 H 9.8303 -4.3134 -0.2599 H 1 ****1 0.0316 46 H 9.8826 -2.0003 -1.8751 H 1 ****1 0.0269 47 H 8.8945 -2.5750 -2.8674 H 1 ****1 0.0269 48 H 11.7768 -3.7075 -2.2000 H 1 ****1 0.0269 49 H 11.1145 -4.5757 -3.2482 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 1 28 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 25 1 33 2 29 1 34 3 30 1 35 6 31 1 36 11 32 1 37 12 33 1 38 14 34 1 39 15 35 1 40 17 36 1 41 18 37 1 42 21 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 @MOLECULE DC-LH-0000559 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3948 -7.5802 1.0555 C.ar 1 ****1 0.0418 2 C2 -0.7757 -8.2493 0.7368 C.ar 1 ****1 -0.0413 3 C3 -1.8156 -7.5492 0.1152 C.ar 1 ****1 -0.0342 4 C4 -1.6783 -6.2190 -0.2760 C.ar 1 ****1 0.0764 5 C5 -0.4796 -5.5589 0.0133 C.ar 1 ****1 0.0418 6 C6 0.5155 -6.2277 0.7682 C.ar 1 ****1 -0.0309 7 N1 -2.6839 -5.6323 -0.9320 N.ar 1 ****1 -0.2316 8 C7 -2.5251 -4.3626 -1.3507 C.ar 1 ****1 0.1348 9 N2 -1.3838 -3.6656 -1.1655 N.ar 1 ****1 -0.2163 10 C8 -0.3654 -4.2644 -0.5178 C.ar 1 ****1 0.1342 11 C9 -3.6962 -3.7072 -2.0605 C.3 1 ****1 0.0191 12 N3 0.8246 -3.4959 -0.4140 N.pl3 1 ****1 -0.2989 13 C10 2.1533 -3.9061 -0.6972 C.ar 1 ****1 0.0324 14 C11 3.2279 -3.2189 -0.1135 C.ar 1 ****1 -0.0398 15 C12 4.5595 -3.5433 -0.4307 C.ar 1 ****1 -0.0479 16 C13 4.8337 -4.6008 -1.3095 C.ar 1 ****1 0.0368 17 C14 3.7677 -5.3061 -1.8613 C.ar 1 ****1 -0.0479 18 C15 2.4453 -4.9261 -1.6055 C.ar 1 ****1 -0.0398 19 C16 6.2782 -4.8844 -1.6501 C.2 1 ****1 0.2443 20 O1 7.1753 -4.1862 -1.2126 O.2 1 ****1 -0.2702 21 N4 6.4922 -5.9511 -2.5046 N.am 1 ****1 -0.3085 22 C17 -3.8262 -3.7998 -3.5669 C.3 1 ****1 -0.0427 23 C18 -3.4983 -2.4840 -2.9281 C.3 1 ****1 -0.0427 24 C19 7.8126 -6.3454 -2.9653 C.3 1 ****1 0.0234 25 C20 7.7173 -6.9904 -4.3467 C.3 1 ****1 -0.0345 26 Cl1 1.7288 -8.4301 1.7258 Cl 1 ****1 -0.0835 27 C21 7.3689 -8.4439 -4.0609 C.3 1 ****1 -0.0513 28 C22 8.1079 -8.7747 -2.7713 C.3 1 ****1 -0.0513 29 C23 8.4053 -7.4417 -2.0787 C.3 1 ****1 -0.0345 30 H -0.8794 -9.2525 0.9554 H 1 ****1 0.0633 31 H -2.7107 -8.0325 -0.0586 H 1 ****1 0.0639 32 H 1.3377 -5.7044 1.1076 H 1 ****1 0.0640 33 H -4.3175 -3.9475 -1.2231 H 1 ****1 0.0379 34 H 0.7143 -2.5664 -0.1088 H 1 ****1 0.1536 35 H 3.0382 -2.4612 0.5610 H 1 ****1 0.0636 36 H 5.3348 -3.0027 -0.0163 H 1 ****1 0.0626 37 H 3.9553 -6.1202 -2.4672 H 1 ****1 0.0626 38 H 1.6744 -5.4067 -2.0953 H 1 ****1 0.0636 39 H 5.7134 -6.4671 -2.8150 H 1 ****1 0.1493 40 H -4.7871 -3.9530 -4.0119 H 1 ****1 0.0272 41 H -3.3766 -4.4026 -4.3280 H 1 ****1 0.0272 42 H -4.2255 -1.6992 -2.9185 H 1 ****1 0.0272 43 H -2.7180 -1.7615 -3.0467 H 1 ****1 0.0272 44 H 8.4097 -5.4576 -2.9577 H 1 ****1 0.0498 45 H 8.6516 -6.9192 -4.8633 H 1 ****1 0.0283 46 H 6.9924 -6.5119 -4.9716 H 1 ****1 0.0283 47 H 7.7014 -9.0750 -4.8585 H 1 ****1 0.0266 48 H 6.3135 -8.5965 -3.9722 H 1 ****1 0.0266 49 H 9.0210 -9.2876 -2.9909 H 1 ****1 0.0266 50 H 7.5198 -9.4112 -2.1436 H 1 ****1 0.0266 51 H 9.4619 -7.3051 -1.9795 H 1 ****1 0.0283 52 H 7.9811 -7.4146 -1.0967 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 26 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 25 27 1 31 27 28 1 32 28 29 1 33 29 24 1 34 2 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 21 39 1 44 22 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 @MOLECULE DC-LH-0000560 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0869 -2.5312 -0.2997 C.ar 1 ****1 -0.0497 2 C2 -3.8577 -3.1584 0.6763 C.ar 1 ****1 -0.0568 3 C3 -3.2401 -3.8709 1.7099 C.ar 1 ****1 -0.0353 4 C4 -1.8601 -3.9884 1.8010 C.ar 1 ****1 0.0763 5 C5 -1.0760 -3.3584 0.8329 C.ar 1 ****1 0.0407 6 C6 -1.6959 -2.6282 -0.2134 C.ar 1 ****1 -0.0463 7 N1 -1.3423 -4.7242 2.7886 N.ar 1 ****1 -0.2316 8 C7 -0.0084 -4.8848 2.8295 C.ar 1 ****1 0.1348 9 N2 0.8277 -4.3189 1.9416 N.ar 1 ****1 -0.2163 10 C8 0.3024 -3.5689 0.9543 C.ar 1 ****1 0.1342 11 C9 0.5798 -5.7701 3.9036 C.3 1 ****1 0.0191 12 N3 1.1721 -2.9886 -0.0066 N.pl3 1 ****1 -0.2989 13 C10 2.3938 -3.5187 -0.4614 C.ar 1 ****1 0.0324 14 C11 3.3962 -2.6677 -0.9466 C.ar 1 ****1 -0.0398 15 C12 4.6126 -3.1838 -1.4101 C.ar 1 ****1 -0.0479 16 C13 4.8284 -4.5650 -1.4253 C.ar 1 ****1 0.0368 17 C14 3.8090 -5.4247 -0.9998 C.ar 1 ****1 -0.0479 18 C15 2.6025 -4.9014 -0.5355 C.ar 1 ****1 -0.0398 19 C16 6.1556 -5.0991 -1.8361 C.2 1 ****1 0.2443 20 O1 7.1738 -4.4224 -1.6836 O.2 1 ****1 -0.2702 21 N4 6.1448 -6.3654 -2.3717 N.am 1 ****1 -0.3085 22 C17 1.4090 -6.9700 3.4970 C.3 1 ****1 -0.0427 23 C18 0.0635 -7.1766 4.1233 C.3 1 ****1 -0.0427 24 C19 7.3447 -7.0387 -2.8177 C.3 1 ****1 0.0234 25 C20 7.7079 -6.7156 -4.2755 C.3 1 ****1 -0.0345 26 C21 -3.7209 -1.7959 -1.4415 C.3 1 ****1 -0.0397 27 C22 7.8711 -8.0635 -4.9777 C.3 1 ****1 -0.0513 28 C23 8.0934 -9.0638 -3.8551 C.3 1 ****1 -0.0513 29 C24 7.1682 -8.5563 -2.7664 C.3 1 ****1 -0.0345 30 H -4.8872 -3.0973 0.6369 H 1 ****1 0.0621 31 H -3.8289 -4.3232 2.4267 H 1 ****1 0.0639 32 H -1.1096 -2.1609 -0.9226 H 1 ****1 0.0628 33 H 0.7172 -4.9150 4.5320 H 1 ****1 0.0379 34 H 0.8919 -2.1281 -0.3940 H 1 ****1 0.1536 35 H 3.2358 -1.6483 -0.9625 H 1 ****1 0.0636 36 H 5.3511 -2.5434 -1.7411 H 1 ****1 0.0626 37 H 3.9503 -6.4465 -1.0296 H 1 ****1 0.0626 38 H 1.8505 -5.5443 -0.2416 H 1 ****1 0.0636 39 H 5.2830 -6.8342 -2.4552 H 1 ****1 0.1493 40 H 2.2957 -7.2161 4.0429 H 1 ****1 0.0272 41 H 1.8765 -7.2917 2.5899 H 1 ****1 0.0272 42 H -0.0088 -7.5700 5.1158 H 1 ****1 0.0272 43 H -0.8241 -7.7064 3.8472 H 1 ****1 0.0272 44 H 8.1144 -6.6945 -2.1589 H 1 ****1 0.0498 45 H 8.6224 -6.1617 -4.3168 H 1 ****1 0.0283 46 H 6.9538 -6.1183 -4.7440 H 1 ****1 0.0283 47 H -4.7855 -1.8274 -1.3389 H 1 ****1 0.0278 48 H -3.4377 -2.2576 -2.3643 H 1 ****1 0.0278 49 H -3.3920 -0.7777 -1.4365 H 1 ****1 0.0278 50 H 8.7131 -8.0448 -5.6377 H 1 ****1 0.0266 51 H 7.0198 -8.3120 -5.5763 H 1 ****1 0.0266 52 H 9.1125 -9.0572 -3.5290 H 1 ****1 0.0266 53 H 7.8951 -10.0751 -4.1428 H 1 ****1 0.0266 54 H 7.4563 -8.9417 -1.8107 H 1 ****1 0.0283 55 H 6.1525 -8.8603 -2.9109 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 26 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 25 27 1 31 27 28 1 32 28 29 1 33 29 24 1 34 2 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 21 39 1 44 22 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @MOLECULE DC-LH-0000561 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6392 -1.0821 -0.4939 C.ar 1 ****1 -0.0610 2 C2 -1.4174 -2.2093 0.2839 C.ar 1 ****1 -0.0597 3 C3 -0.2306 -2.3225 1.0084 C.ar 1 ****1 -0.0356 4 C4 0.7547 -1.3459 0.9635 C.ar 1 ****1 0.0763 5 C5 0.5395 -0.1915 0.1978 C.ar 1 ****1 0.0405 6 C6 -0.6781 -0.0698 -0.5280 C.ar 1 ****1 -0.0493 7 N1 1.8750 -1.5734 1.6488 N.ar 1 ****1 -0.2316 8 C7 2.8447 -0.6510 1.5946 C.ar 1 ****1 0.1348 9 N2 2.7247 0.4971 0.9119 N.ar 1 ****1 -0.2163 10 C8 1.5948 0.7421 0.2246 C.ar 1 ****1 0.1342 11 C9 4.1530 -0.9306 2.2902 C.3 1 ****1 0.0191 12 N3 1.5024 1.9500 -0.5257 N.pl3 1 ****1 -0.2989 13 C10 2.5084 2.9319 -0.7134 C.ar 1 ****1 0.0324 14 C11 2.1461 4.2702 -0.9342 C.ar 1 ****1 -0.0398 15 C12 3.1200 5.2588 -1.1535 C.ar 1 ****1 -0.0479 16 C13 4.4791 4.9236 -1.1957 C.ar 1 ****1 0.0368 17 C14 4.8501 3.5912 -1.0039 C.ar 1 ****1 -0.0479 18 C15 3.8731 2.6151 -0.7658 C.ar 1 ****1 -0.0398 19 C16 5.4972 5.9995 -1.3857 C.2 1 ****1 0.2443 20 O1 5.2472 7.1490 -1.0140 O.2 1 ****1 -0.2702 21 N4 6.6802 5.6315 -1.9912 N.am 1 ****1 -0.3085 22 C17 4.2041 -1.1876 3.7782 C.3 1 ****1 -0.0427 23 C18 4.7336 0.1034 3.2289 C.3 1 ****1 -0.0427 24 C19 7.7516 6.5772 -2.2985 C.3 1 ****1 0.0234 25 C20 8.8875 5.8952 -3.0671 C.3 1 ****1 -0.0345 26 C21 9.7055 5.2228 -1.9738 C.3 1 ****1 -0.0513 27 C22 9.7022 6.2370 -0.8386 C.3 1 ****1 -0.0513 28 C23 8.4502 7.0985 -1.0352 C.3 1 ****1 -0.0345 29 H -2.5082 -0.9925 -1.0434 H 1 ****1 0.0618 30 H -2.1254 -2.9589 0.3263 H 1 ****1 0.0618 31 H -0.0807 -3.1578 1.5957 H 1 ****1 0.0639 32 H -0.8536 0.7792 -1.0878 H 1 ****1 0.0625 33 H 4.4934 -1.4595 1.4246 H 1 ****1 0.0379 34 H 0.6388 2.1232 -0.9655 H 1 ****1 0.1536 35 H 1.1479 4.5322 -0.9355 H 1 ****1 0.0636 36 H 2.8313 6.2408 -1.2848 H 1 ****1 0.0626 37 H 5.8465 3.3246 -1.0375 H 1 ****1 0.0626 38 H 4.1664 1.6357 -0.6251 H 1 ****1 0.0636 39 H 6.8096 4.6848 -2.2283 H 1 ****1 0.1493 40 H 4.8800 -1.9180 4.1712 H 1 ****1 0.0272 41 H 3.4834 -1.4515 4.5237 H 1 ****1 0.0272 42 H 5.7867 0.2928 3.2301 H 1 ****1 0.0272 43 H 4.5463 1.1393 3.4208 H 1 ****1 0.0272 44 H 7.2704 7.3578 -2.8499 H 1 ****1 0.0498 45 H 9.4761 6.6146 -3.5970 H 1 ****1 0.0283 46 H 8.5347 5.2062 -3.8059 H 1 ****1 0.0283 47 H 10.7031 5.0296 -2.3090 H 1 ****1 0.0266 48 H 9.3042 4.2748 -1.6818 H 1 ****1 0.0266 49 H 10.5812 6.8454 -0.8828 H 1 ****1 0.0266 50 H 9.6951 5.7528 0.1155 H 1 ****1 0.0266 51 H 8.7248 8.1248 -1.1623 H 1 ****1 0.0283 52 H 7.8037 7.0385 -0.1847 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 22 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 20 2 24 19 21 am 25 21 24 1 26 22 23 1 27 23 11 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 24 1 33 1 29 1 34 2 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 21 39 1 44 22 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 @MOLECULE DC-LH-0000562 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0633 -0.5231 -0.8947 C.ar 1 ****1 -0.0610 2 C2 -1.8799 -1.8978 -0.9475 C.ar 1 ****1 -0.0597 3 C3 -0.5873 -2.4239 -1.0186 C.ar 1 ****1 -0.0356 4 C4 0.5366 -1.6104 -1.0602 C.ar 1 ****1 0.0763 5 C5 0.3562 -0.2216 -1.0467 C.ar 1 ****1 0.0405 6 C6 -0.9529 0.3155 -0.9385 C.ar 1 ****1 -0.0493 7 N1 1.7384 -2.1942 -1.1055 N.ar 1 ****1 -0.2316 8 C7 2.8212 -1.4053 -1.1532 C.ar 1 ****1 0.1348 9 N2 2.7369 -0.0690 -1.2062 N.ar 1 ****1 -0.2163 10 C8 1.5343 0.5282 -1.1447 C.ar 1 ****1 0.1342 11 C9 4.1924 -2.0452 -1.1464 C.3 1 ****1 0.0191 12 N3 1.4715 1.9524 -1.1622 N.pl3 1 ****1 -0.2989 13 C10 2.5754 2.8382 -1.1359 C.ar 1 ****1 0.0324 14 C11 2.4617 4.1129 -1.7043 C.ar 1 ****1 -0.0398 15 C12 3.5451 4.9964 -1.6969 C.ar 1 ****1 -0.0479 16 C13 4.7537 4.6323 -1.0879 C.ar 1 ****1 0.0368 17 C14 4.8668 3.3843 -0.4800 C.ar 1 ****1 -0.0479 18 C15 3.7728 2.5178 -0.4802 C.ar 1 ****1 -0.0398 19 C16 5.9154 5.5567 -1.1045 C.2 1 ****1 0.2443 20 O1 7.0641 5.1124 -1.1042 O.2 1 ****1 -0.2702 21 N4 5.6046 6.9005 -1.1100 N.am 1 ****1 -0.3085 22 C17 4.9027 -2.3166 0.1632 C.3 1 ****1 -0.0427 23 C18 5.4174 -1.2461 -0.7500 C.3 1 ****1 -0.0427 24 C19 6.6277 7.9336 -1.0641 C.3 1 ****1 0.0234 25 C20 6.9891 8.2875 0.3847 C.3 1 ****1 -0.0345 26 C21 5.9027 9.1029 1.0902 C.3 1 ****1 -0.0514 27 C22 5.4949 10.3313 0.2817 C.3 1 ****1 -0.0529 28 C23 5.0715 9.9498 -1.1320 C.3 1 ****1 -0.0514 29 C24 6.1824 9.1784 -1.8430 C.3 1 ****1 -0.0345 30 H -3.0134 -0.1264 -0.8236 H 1 ****1 0.0618 31 H -2.6957 -2.5296 -0.9342 H 1 ****1 0.0618 32 H -0.4645 -3.4484 -1.0408 H 1 ****1 0.0639 33 H -1.0830 1.3382 -0.8918 H 1 ****1 0.0625 34 H 3.9109 -2.6298 -1.9972 H 1 ****1 0.0379 35 H 0.5752 2.3584 -1.1957 H 1 ****1 0.1536 36 H 1.5690 4.4031 -2.1330 H 1 ****1 0.0636 37 H 3.4543 5.9226 -2.1428 H 1 ****1 0.0626 38 H 5.7531 3.1025 -0.0326 H 1 ****1 0.0626 39 H 3.8471 1.6161 0.0161 H 1 ****1 0.0636 40 H 4.6583 7.1697 -1.1461 H 1 ****1 0.1493 41 H 5.4587 -3.2218 0.2915 H 1 ****1 0.0272 42 H 4.6040 -2.3529 1.1900 H 1 ****1 0.0272 43 H 6.3401 -1.3882 -1.2729 H 1 ****1 0.0272 44 H 5.6369 -0.2043 -0.6432 H 1 ****1 0.0272 45 H 7.5082 7.5484 -1.5345 H 1 ****1 0.0498 46 H 7.8946 8.8575 0.3807 H 1 ****1 0.0283 47 H 7.0980 7.3681 0.9210 H 1 ****1 0.0283 48 H 6.2738 9.4229 2.0414 H 1 ****1 0.0266 49 H 5.0406 8.4789 1.2013 H 1 ****1 0.0266 50 H 6.3253 11.0038 0.2271 H 1 ****1 0.0265 51 H 4.6629 10.7949 0.7694 H 1 ****1 0.0265 52 H 4.8535 10.8397 -1.6847 H 1 ****1 0.0266 53 H 4.2046 9.3254 -1.0730 H 1 ****1 0.0266 54 H 7.0253 9.8260 -1.9652 H 1 ****1 0.0283 55 H 5.7970 8.8503 -2.7857 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 22 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 20 2 24 19 21 am 25 21 24 1 26 22 23 1 27 23 11 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 24 1 34 1 30 1 35 2 31 1 36 3 32 1 37 6 33 1 38 11 34 1 39 12 35 1 40 14 36 1 41 15 37 1 42 17 38 1 43 18 39 1 44 21 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @MOLECULE DC-LH-0000563 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4068 -0.8772 0.7141 C.ar 1 ****1 -0.0497 2 C2 -2.9419 0.0607 -0.1667 C.ar 1 ****1 -0.0568 3 C3 -2.4560 0.1546 -1.4750 C.ar 1 ****1 -0.0353 4 C4 -1.4338 -0.6609 -1.9415 C.ar 1 ****1 0.0763 5 C5 -0.8930 -1.6127 -1.0693 C.ar 1 ****1 0.0407 6 C6 -1.3815 -1.7125 0.2587 C.ar 1 ****1 -0.0463 7 N1 -0.9951 -0.4825 -3.1935 N.ar 1 ****1 -0.2316 8 C7 0.0167 -1.2516 -3.6241 C.ar 1 ****1 0.1348 9 N2 0.5869 -2.1917 -2.8579 N.ar 1 ****1 -0.2163 10 C8 0.1575 -2.3671 -1.5991 C.ar 1 ****1 0.1342 11 C9 0.5631 -1.0448 -5.0204 C.3 1 ****1 0.0191 12 N3 0.8189 -3.3487 -0.8126 N.pl3 1 ****1 -0.2989 13 C10 2.1487 -3.7786 -1.0410 C.ar 1 ****1 0.0324 14 C11 3.1323 -2.8705 -1.4623 C.ar 1 ****1 -0.0398 15 C12 4.4457 -3.2777 -1.6917 C.ar 1 ****1 -0.0479 16 C13 4.8133 -4.6065 -1.4586 C.ar 1 ****1 0.0368 17 C14 3.8570 -5.5149 -0.9965 C.ar 1 ****1 -0.0479 18 C15 2.5363 -5.0979 -0.7742 C.ar 1 ****1 -0.0398 19 C16 6.2076 -5.0692 -1.7218 C.2 1 ****1 0.2443 20 O1 6.4360 -6.2301 -2.0530 O.2 1 ****1 -0.2702 21 N4 7.1725 -4.1061 -1.5480 N.am 1 ****1 -0.3085 22 C17 1.1862 -2.2092 -5.7621 C.3 1 ****1 -0.0427 23 C18 2.0575 -1.0921 -5.2675 C.3 1 ****1 -0.0427 24 C19 8.6006 -4.3446 -1.7152 C.3 1 ****1 0.0234 25 C20 9.2237 -4.8813 -0.4218 C.3 1 ****1 -0.0345 26 C21 9.2303 -3.8328 0.6930 C.3 1 ****1 -0.0514 27 C22 9.8895 -2.5278 0.2507 C.3 1 ****1 -0.0529 28 C23 9.2916 -1.9879 -1.0450 C.3 1 ****1 -0.0514 29 C24 9.3010 -3.0484 -2.1483 C.3 1 ****1 -0.0345 30 C25 -2.8746 -0.9550 2.1364 C.3 1 ****1 -0.0397 31 H -3.6991 0.6879 0.1471 H 1 ****1 0.0621 32 H -2.8701 0.8518 -2.1133 H 1 ****1 0.0639 33 H -0.9741 -2.4122 0.8987 H 1 ****1 0.0628 34 H -0.2163 -0.3404 -5.2234 H 1 ****1 0.0379 35 H 0.3232 -3.7539 -0.0648 H 1 ****1 0.1536 36 H 2.8780 -1.8806 -1.6054 H 1 ****1 0.0636 37 H 5.1452 -2.5999 -2.0327 H 1 ****1 0.0626 38 H 4.1234 -6.4958 -0.8182 H 1 ****1 0.0626 39 H 1.8430 -5.7702 -0.4104 H 1 ****1 0.0636 40 H 6.8814 -3.2003 -1.2953 H 1 ****1 0.1493 41 H 1.0141 -2.3277 -6.8115 H 1 ****1 0.0272 42 H 1.1799 -3.2722 -5.6397 H 1 ****1 0.0272 43 H 2.5054 -0.4152 -5.9646 H 1 ****1 0.0272 44 H 2.9275 -1.0311 -4.6475 H 1 ****1 0.0272 45 H 8.7325 -5.0846 -2.4767 H 1 ****1 0.0498 46 H 10.2320 -5.1782 -0.6220 H 1 ****1 0.0283 47 H 8.6331 -5.7099 -0.0909 H 1 ****1 0.0283 48 H 9.7679 -4.2240 1.5313 H 1 ****1 0.0266 49 H 8.2139 -3.6181 0.9492 H 1 ****1 0.0266 50 H 10.9343 -2.7034 0.1008 H 1 ****1 0.0265 51 H 9.7220 -1.8000 1.0170 H 1 ****1 0.0265 52 H 9.8650 -1.1443 -1.3681 H 1 ****1 0.0266 53 H 8.2765 -1.7071 -0.8563 H 1 ****1 0.0266 54 H 10.3161 -3.2734 -2.4009 H 1 ****1 0.0283 55 H 8.7684 -2.6528 -2.9878 H 1 ****1 0.0283 56 H -3.6586 -0.2440 2.2934 H 1 ****1 0.0278 57 H -2.0583 -0.7366 2.7928 H 1 ****1 0.0278 58 H -3.2407 -1.9400 2.3381 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 30 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 24 1 35 2 31 1 36 3 32 1 37 6 33 1 38 11 34 1 39 12 35 1 40 14 36 1 41 15 37 1 42 17 38 1 43 18 39 1 44 21 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 @MOLECULE DC-LH-0000564 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0427 -1.7486 0.2563 C.ar 1 ****1 0.0418 2 C2 -3.7368 -2.2972 1.3245 C.ar 1 ****1 -0.0413 3 C3 -3.1364 -3.2999 2.0906 C.ar 1 ****1 -0.0342 4 C4 -1.8601 -3.7731 1.8125 C.ar 1 ****1 0.0764 5 C5 -1.1518 -3.2132 0.7390 C.ar 1 ****1 0.0418 6 C6 -1.7578 -2.1938 -0.0412 C.ar 1 ****1 -0.0309 7 N1 -1.3761 -4.7556 2.5758 N.ar 1 ****1 -0.2316 8 C7 -0.1523 -5.2265 2.2968 C.ar 1 ****1 0.1348 9 N2 0.6047 -4.7275 1.3115 N.ar 1 ****1 -0.2163 10 C8 0.1296 -3.7447 0.5331 C.ar 1 ****1 0.1342 11 C9 0.3866 -6.3930 3.0939 C.3 1 ****1 0.0191 12 N3 0.9423 -3.2755 -0.5376 N.pl3 1 ****1 -0.2989 13 C10 2.2287 -3.7586 -0.8936 C.ar 1 ****1 0.0324 14 C11 3.1510 -2.8848 -1.4868 C.ar 1 ****1 -0.0398 15 C12 4.4450 -3.3147 -1.8098 C.ar 1 ****1 -0.0479 16 C13 4.8263 -4.6401 -1.5781 C.ar 1 ****1 0.0368 17 C14 3.8995 -5.5364 -1.0463 C.ar 1 ****1 -0.0479 18 C15 2.6074 -5.0998 -0.7379 C.ar 1 ****1 -0.0398 19 C16 6.2289 -5.0489 -1.8609 C.2 1 ****1 0.2443 20 O1 7.1361 -4.2381 -1.7465 O.2 1 ****1 -0.2702 21 N4 6.4091 -6.3574 -2.2665 N.am 1 ****1 -0.3085 22 C17 1.7591 -6.9662 2.8022 C.3 1 ****1 -0.0427 23 C18 0.5341 -7.7464 2.4299 C.3 1 ****1 -0.0427 24 C19 7.7335 -6.9062 -2.5340 C.3 1 ****1 0.0234 25 C20 7.6511 -8.0498 -3.5537 C.3 1 ****1 -0.0345 26 C21 7.0828 -9.3407 -2.9642 C.3 1 ****1 -0.0514 27 C22 7.8409 -9.7661 -1.7121 C.3 1 ****1 -0.0529 28 C23 7.8553 -8.6534 -0.6697 C.3 1 ****1 -0.0514 29 C24 8.4300 -7.3567 -1.2400 C.3 1 ****1 -0.0345 30 Cl1 -3.7733 -0.5262 -0.7056 Cl 1 ****1 -0.0835 31 H -4.6881 -1.9679 1.5515 H 1 ****1 0.0633 32 H -3.6565 -3.7008 2.8867 H 1 ****1 0.0639 33 H -1.2426 -1.7803 -0.8340 H 1 ****1 0.0640 34 H -0.1014 -6.0154 3.9680 H 1 ****1 0.0379 35 H 0.5759 -2.5439 -1.0851 H 1 ****1 0.1536 36 H 2.8730 -1.9116 -1.6882 H 1 ****1 0.0636 37 H 5.1195 -2.6503 -2.2206 H 1 ****1 0.0626 38 H 4.1667 -6.5194 -0.8809 H 1 ****1 0.0626 39 H 1.9159 -5.7809 -0.3874 H 1 ****1 0.0636 40 H 5.6205 -6.9361 -2.3782 H 1 ****1 0.1493 41 H 2.3807 -7.2997 3.6068 H 1 ****1 0.0272 42 H 2.6242 -6.6223 2.2748 H 1 ****1 0.0272 43 H 0.2832 -8.6359 2.9691 H 1 ****1 0.0272 44 H 0.1664 -8.1881 1.5273 H 1 ****1 0.0272 45 H 8.3319 -6.1274 -2.9583 H 1 ****1 0.0498 46 H 8.6357 -8.2486 -3.9223 H 1 ****1 0.0283 47 H 6.9872 -7.7356 -4.3317 H 1 ****1 0.0283 48 H 7.1560 -10.1183 -3.6956 H 1 ****1 0.0266 49 H 6.0623 -9.1652 -2.6947 H 1 ****1 0.0266 50 H 8.8487 -10.0065 -1.9795 H 1 ****1 0.0265 51 H 7.3480 -10.6174 -1.2912 H 1 ****1 0.0265 52 H 8.4545 -8.9632 0.1609 H 1 ****1 0.0266 53 H 6.8468 -8.4672 -0.3644 H 1 ****1 0.0266 54 H 9.4690 -7.5068 -1.4471 H 1 ****1 0.0283 55 H 8.2736 -6.5902 -0.5100 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 1 30 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 24 1 35 2 31 1 36 3 32 1 37 6 33 1 38 11 34 1 39 12 35 1 40 14 36 1 41 15 37 1 42 17 38 1 43 18 39 1 44 21 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @MOLECULE DC-LH-0000565 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6703 -0.3316 2.1802 C.ar 1 ****1 0.0418 2 C2 -2.9793 -0.5065 1.7545 C.ar 1 ****1 -0.0413 3 C3 -3.2359 -1.2894 0.6256 C.ar 1 ****1 -0.0342 4 C4 -2.2131 -1.8834 -0.1019 C.ar 1 ****1 0.0764 5 C5 -0.8914 -1.6886 0.3135 C.ar 1 ****1 0.0418 6 C6 -0.6267 -0.9266 1.4792 C.ar 1 ****1 -0.0309 7 N1 -2.5395 -2.6162 -1.1664 N.ar 1 ****1 -0.2316 8 C7 -1.5519 -3.1872 -1.8753 C.ar 1 ****1 0.1348 9 N2 -0.2549 -3.0455 -1.5620 N.ar 1 ****1 -0.2163 10 C8 0.0797 -2.3041 -0.4868 C.ar 1 ****1 0.1342 11 C9 -1.9265 -4.0506 -3.0565 C.3 1 ****1 0.0191 12 N3 1.4578 -2.1314 -0.1658 N.pl3 1 ****1 -0.2989 13 C10 2.5223 -2.9522 -0.5981 C.ar 1 ****1 0.0324 14 C11 3.8289 -2.4573 -0.6824 C.ar 1 ****1 -0.0398 15 C12 4.8871 -3.2924 -1.0822 C.ar 1 ****1 -0.0479 16 C13 4.6631 -4.6462 -1.3823 C.ar 1 ****1 0.0370 17 C14 3.3640 -5.1339 -1.2853 C.ar 1 ****1 -0.0479 18 C15 2.3228 -4.3103 -0.8587 C.ar 1 ****1 -0.0398 19 C16 5.8223 -5.4613 -1.8620 C.2 1 ****1 0.2466 20 O1 6.7155 -4.8751 -2.4627 O.2 1 ****1 -0.2700 21 N4 5.8933 -6.8287 -1.6140 N.am 1 ****1 -0.2975 22 C17 -1.4353 -3.7265 -4.4494 C.3 1 ****1 -0.0427 23 C18 -2.8786 -3.5143 -4.1040 C.3 1 ****1 -0.0427 24 Cl1 -1.3374 0.6293 3.5650 Cl 1 ****1 -0.0835 25 C19 7.0530 -7.5824 -2.0669 C.3 1 ****1 0.0150 26 C20 6.6658 -9.0417 -1.8695 C.3 1 ****1 -0.0357 27 C21 5.7302 -8.9886 -0.6711 C.3 1 ****1 -0.0357 28 C22 4.9674 -7.6951 -0.9042 C.3 1 ****1 0.0150 29 H -3.7569 -0.0622 2.2672 H 1 ****1 0.0633 30 H -4.2129 -1.4300 0.3242 H 1 ****1 0.0639 31 H 0.3445 -0.8128 1.8092 H 1 ****1 0.0640 32 H -1.8839 -4.9147 -2.4269 H 1 ****1 0.0379 33 H 1.6891 -1.3682 0.4115 H 1 ****1 0.1536 34 H 4.0173 -1.4699 -0.4488 H 1 ****1 0.0636 35 H 5.8410 -2.9056 -1.1562 H 1 ****1 0.0626 36 H 3.1685 -6.1167 -1.5319 H 1 ****1 0.0626 37 H 1.3814 -4.7140 -0.7322 H 1 ****1 0.0636 38 H -1.1560 -4.5168 -5.1145 H 1 ****1 0.0272 39 H -0.6573 -3.1116 -4.8510 H 1 ****1 0.0272 40 H -3.6278 -4.1535 -4.5225 H 1 ****1 0.0272 41 H -3.5540 -2.6861 -4.1574 H 1 ****1 0.0272 42 H 7.9144 -7.3378 -1.4812 H 1 ****1 0.0465 43 H 7.3062 -7.3643 -3.0834 H 1 ****1 0.0465 44 H 7.5259 -9.6427 -1.6595 H 1 ****1 0.0281 45 H 6.2164 -9.4796 -2.7362 H 1 ****1 0.0281 46 H 6.2793 -8.9533 0.2466 H 1 ****1 0.0281 47 H 5.0971 -9.8471 -0.5867 H 1 ****1 0.0281 48 H 4.6816 -7.2549 0.0282 H 1 ****1 0.0465 49 H 4.0664 -7.8567 -1.4584 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 1 24 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 25 1 27 22 23 1 28 23 11 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 21 1 33 2 29 1 34 3 30 1 35 6 31 1 36 11 32 1 37 12 33 1 38 14 34 1 39 15 35 1 40 17 36 1 41 18 37 1 42 22 38 1 43 22 39 1 44 23 40 1 45 23 41 1 46 25 42 1 47 25 43 1 48 26 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 @MOLECULE DC-LH-0000566 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7042 -0.7028 1.3885 C.ar 1 ****1 0.0418 2 C2 -2.6252 0.5186 2.0344 C.ar 1 ****1 -0.0413 3 C3 -1.3979 1.1869 2.0938 C.ar 1 ****1 -0.0342 4 C4 -0.2441 0.6529 1.5336 C.ar 1 ****1 0.0764 5 C5 -0.3165 -0.5935 0.8925 C.ar 1 ****1 0.0418 6 C6 -1.5662 -1.2640 0.8137 C.ar 1 ****1 -0.0309 7 N1 0.8879 1.3495 1.6570 N.ar 1 ****1 -0.2316 8 C7 2.0104 0.8252 1.1474 C.ar 1 ****1 0.1348 9 N2 2.0344 -0.3564 0.5212 N.ar 1 ****1 -0.2163 10 C8 0.9060 -1.0737 0.3988 C.ar 1 ****1 0.1342 11 C9 3.3188 1.5547 1.3356 C.3 1 ****1 0.0191 12 N3 1.0072 -2.3681 -0.1840 N.pl3 1 ****1 -0.2989 13 C10 2.2183 -2.9971 -0.5703 C.ar 1 ****1 0.0324 14 C11 3.4028 -2.8654 0.1739 C.ar 1 ****1 -0.0398 15 C12 4.6085 -3.4532 -0.2374 C.ar 1 ****1 -0.0479 16 C13 4.6636 -4.1733 -1.4281 C.ar 1 ****1 0.0370 17 C14 3.4625 -4.3892 -2.1274 C.ar 1 ****1 -0.0479 18 C15 2.2529 -3.8253 -1.6944 C.ar 1 ****1 -0.0398 19 C16 5.8951 -4.8553 -1.9283 C.2 1 ****1 0.2466 20 O1 5.7160 -5.8827 -2.5893 O.2 1 ****1 -0.2700 21 N4 7.1941 -4.3932 -1.6430 N.am 1 ****1 -0.2975 22 C17 3.7908 2.5478 0.3009 C.3 1 ****1 -0.0427 23 C18 4.5118 1.2409 0.4496 C.3 1 ****1 -0.0427 24 Cl1 -4.2071 -1.5350 1.3120 Cl 1 ****1 -0.0835 25 C19 8.2838 -5.2272 -2.1598 C.3 1 ****1 0.0150 26 C20 9.5702 -5.0828 -1.3572 C.3 1 ****1 -0.0371 27 C21 9.9622 -3.6217 -1.1706 C.3 1 ****1 -0.0502 28 C22 8.7921 -2.8364 -0.5877 C.3 1 ****1 -0.0371 29 C23 7.5501 -2.9805 -1.4700 C.3 1 ****1 0.0150 30 H -3.4647 0.9329 2.4686 H 1 ****1 0.0633 31 H -1.3480 2.1026 2.5671 H 1 ****1 0.0639 32 H -1.6314 -2.1721 0.3277 H 1 ****1 0.0640 33 H 3.1436 1.5788 2.3908 H 1 ****1 0.0379 34 H 0.1707 -2.8661 -0.3306 H 1 ****1 0.1536 35 H 3.3854 -2.3198 1.0496 H 1 ****1 0.0636 36 H 5.4557 -3.3518 0.3431 H 1 ****1 0.0626 37 H 3.4712 -4.9748 -2.9771 H 1 ****1 0.0626 38 H 1.3817 -4.0241 -2.2107 H 1 ****1 0.0636 39 H 4.2639 3.4562 0.6104 H 1 ****1 0.0272 40 H 3.3275 3.0639 -0.5139 H 1 ****1 0.0272 41 H 5.4968 1.2179 0.8669 H 1 ****1 0.0272 42 H 4.7734 0.4417 -0.2120 H 1 ****1 0.0272 43 H 8.4796 -4.9443 -3.1730 H 1 ****1 0.0464 44 H 7.9710 -6.2477 -2.0855 H 1 ****1 0.0464 45 H 10.3588 -5.5894 -1.8734 H 1 ****1 0.0280 46 H 9.4070 -5.5087 -0.3893 H 1 ****1 0.0280 47 H 10.2322 -3.2038 -2.1179 H 1 ****1 0.0266 48 H 10.7924 -3.5647 -0.4981 H 1 ****1 0.0266 49 H 9.0599 -1.8024 -0.5245 H 1 ****1 0.0280 50 H 8.5695 -3.2227 0.3850 H 1 ****1 0.0280 51 H 7.7491 -2.5490 -2.4287 H 1 ****1 0.0464 52 H 6.7333 -2.4768 -0.9966 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 1 24 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 25 1 27 22 23 1 28 23 11 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 21 1 34 2 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 @MOLECULE DC-LH-0000567 50 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2223 -0.3407 1.0029 C.ar 1 ****1 0.0418 2 C2 -2.2240 1.0464 0.9625 C.ar 1 ****1 -0.0413 3 C3 -1.0167 1.7304 0.7942 C.ar 1 ****1 -0.0342 4 C4 0.1891 1.0608 0.6312 C.ar 1 ****1 0.0764 5 C5 0.1782 -0.3402 0.5901 C.ar 1 ****1 0.0418 6 C6 -1.0333 -1.0397 0.8210 C.ar 1 ****1 -0.0309 7 N1 1.3030 1.7869 0.5094 N.ar 1 ****1 -0.2316 8 C7 2.4619 1.1384 0.3247 C.ar 1 ****1 0.1348 9 N2 2.5266 -0.1927 0.1808 N.ar 1 ****1 -0.2163 10 C8 1.4111 -0.9320 0.2879 C.ar 1 ****1 0.1342 11 C9 3.7481 1.9355 0.2882 C.3 1 ****1 0.0191 12 N3 1.4927 -2.3390 0.0504 N.pl3 1 ****1 -0.2989 13 C10 2.6784 -3.0380 -0.3004 C.ar 1 ****1 0.0324 14 C11 3.9194 -2.7160 0.2600 C.ar 1 ****1 -0.0398 15 C12 5.0921 -3.3711 -0.1257 C.ar 1 ****1 -0.0479 16 C13 5.0546 -4.3654 -1.0998 C.ar 1 ****1 0.0370 17 C14 3.8024 -4.7867 -1.5726 C.ar 1 ****1 -0.0479 18 C15 2.6248 -4.1371 -1.1673 C.ar 1 ****1 -0.0398 19 C16 6.2797 -5.0780 -1.5697 C.2 1 ****1 0.2467 20 O1 6.1584 -6.2683 -1.8379 O.2 1 ****1 -0.2700 21 N4 7.5106 -4.4165 -1.6817 N.am 1 ****1 -0.2932 22 C17 4.6290 1.9113 -0.9404 C.3 1 ****1 -0.0427 23 C18 5.0902 1.2311 0.3142 C.3 1 ****1 -0.0427 24 Cl1 -3.6908 -1.1949 1.2588 Cl 1 ****1 -0.0835 25 C19 8.6572 -5.1978 -2.1654 C.3 1 ****1 0.0385 26 C20 9.9775 -4.7022 -1.5594 C.3 1 ****1 0.0635 27 O2 10.1429 -3.2834 -1.7142 O.3 1 ****1 -0.3767 28 C21 9.0425 -2.5810 -1.1174 C.3 1 ****1 0.0635 29 C22 7.7286 -2.9678 -1.8049 C.3 1 ****1 0.0385 30 H -3.1092 1.5686 1.0559 H 1 ****1 0.0633 31 H -1.0215 2.7624 0.7910 H 1 ****1 0.0639 32 H -1.0331 -2.0711 0.8542 H 1 ****1 0.0640 33 H 3.2795 2.6991 0.8731 H 1 ****1 0.0379 34 H 0.6640 -2.8635 0.1364 H 1 ****1 0.1536 35 H 3.9701 -1.9753 0.9768 H 1 ****1 0.0636 36 H 5.9906 -3.1166 0.3137 H 1 ****1 0.0626 37 H 3.7460 -5.5836 -2.2260 H 1 ****1 0.0626 38 H 1.7115 -4.4726 -1.5113 H 1 ****1 0.0636 39 H 5.1108 2.8082 -1.2695 H 1 ****1 0.0272 40 H 4.4960 1.6074 -1.9577 H 1 ****1 0.0272 41 H 5.8996 1.6439 0.8794 H 1 ****1 0.0272 42 H 5.4207 0.2437 0.5607 H 1 ****1 0.0272 43 H 8.7108 -5.1121 -3.2306 H 1 ****1 0.0487 44 H 8.5158 -6.2163 -1.8695 H 1 ****1 0.0487 45 H 10.7895 -5.1997 -2.0472 H 1 ****1 0.0575 46 H 9.9622 -4.9203 -0.5120 H 1 ****1 0.0575 47 H 9.1983 -1.5275 -1.2211 H 1 ****1 0.0575 48 H 8.9834 -2.8428 -0.0816 H 1 ****1 0.0575 49 H 7.7778 -2.7026 -2.8403 H 1 ****1 0.0487 50 H 6.9187 -2.4474 -1.3379 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 1 24 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 25 1 27 22 23 1 28 23 11 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 21 1 34 2 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 28 47 1 52 28 48 1 53 29 49 1 54 29 50 1 @MOLECULE DC-LH-0000568 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6264 -0.0534 1.2584 C.ar 1 ****1 -0.0497 2 C2 -2.6767 1.3367 1.3036 C.ar 1 ****1 -0.0568 3 C3 -1.5659 2.0941 0.9129 C.ar 1 ****1 -0.0353 4 C4 -0.3915 1.5073 0.4606 C.ar 1 ****1 0.0763 5 C5 -0.3234 0.1128 0.4162 C.ar 1 ****1 0.0407 6 C6 -1.4461 -0.6598 0.8227 C.ar 1 ****1 -0.0463 7 N1 0.6201 2.2995 0.0886 N.ar 1 ****1 -0.2316 8 C7 1.7475 1.7211 -0.3547 C.ar 1 ****1 0.1348 9 N2 1.9042 0.3943 -0.4291 N.ar 1 ****1 -0.2163 10 C8 0.8947 -0.4052 -0.0484 C.ar 1 ****1 0.1342 11 C9 2.9099 2.5905 -0.7656 C.3 1 ****1 0.0191 12 N3 1.0842 -1.8103 -0.0826 N.pl3 1 ****1 -0.2989 13 C10 2.2468 -2.5259 -0.4371 C.ar 1 ****1 0.0324 14 C11 3.5422 -2.0312 -0.2606 C.ar 1 ****1 -0.0398 15 C12 4.6692 -2.8085 -0.5551 C.ar 1 ****1 -0.0479 16 C13 4.5319 -4.1035 -1.0576 C.ar 1 ****1 0.0370 17 C14 3.2323 -4.6130 -1.2194 C.ar 1 ****1 -0.0479 18 C15 2.1100 -3.8409 -0.8962 C.ar 1 ****1 -0.0398 19 C16 5.6995 -5.0265 -1.2729 C.2 1 ****1 0.2466 20 O1 5.5089 -6.2094 -1.0458 O.2 1 ****1 -0.2700 21 N4 6.9659 -4.5308 -1.6794 N.am 1 ****1 -0.2975 22 C17 2.7617 3.5632 -1.9118 C.3 1 ****1 -0.0427 23 C18 3.6223 2.3474 -2.0805 C.3 1 ****1 -0.0427 24 C19 -3.8053 -0.8967 1.6417 C.3 1 ****1 -0.0397 25 C20 7.9971 -5.5569 -1.8938 C.3 1 ****1 0.0150 26 C21 9.4241 -5.0123 -1.8105 C.3 1 ****1 -0.0371 27 C22 9.6121 -3.7782 -2.6837 C.3 1 ****1 -0.0502 28 C23 8.5690 -2.7364 -2.3113 C.3 1 ****1 -0.0371 29 C24 7.1580 -3.3015 -2.4630 C.3 1 ****1 0.0150 30 H -3.5350 1.8104 1.6259 H 1 ****1 0.0621 31 H -1.6218 3.1234 0.9627 H 1 ****1 0.0639 32 H -1.3875 -1.6898 0.7951 H 1 ****1 0.0628 33 H 3.2112 2.6607 0.2587 H 1 ****1 0.0379 34 H 0.3054 -2.3554 0.1736 H 1 ****1 0.1536 35 H 3.6711 -1.0710 0.0949 H 1 ****1 0.0636 36 H 5.6122 -2.4194 -0.3989 H 1 ****1 0.0626 37 H 3.1032 -5.5705 -1.5820 H 1 ****1 0.0626 38 H 1.1671 -4.2479 -0.9980 H 1 ****1 0.0636 39 H 3.2122 4.5319 -1.8514 H 1 ****1 0.0272 40 H 1.9327 3.9801 -2.4446 H 1 ****1 0.0272 41 H 4.6858 2.4492 -2.1390 H 1 ****1 0.0272 42 H 3.6604 1.5398 -2.7814 H 1 ****1 0.0272 43 H -4.6122 -0.2639 1.9474 H 1 ****1 0.0278 44 H -3.5335 -1.5435 2.4496 H 1 ****1 0.0278 45 H -4.1115 -1.4845 0.8017 H 1 ****1 0.0278 46 H 7.8534 -5.9843 -2.8642 H 1 ****1 0.0464 47 H 7.8895 -6.2803 -1.1127 H 1 ****1 0.0464 48 H 10.1041 -5.7724 -2.1345 H 1 ****1 0.0280 49 H 9.6140 -4.7328 -0.7953 H 1 ****1 0.0280 50 H 9.4970 -4.0474 -3.7129 H 1 ****1 0.0266 51 H 10.5917 -3.3759 -2.5302 H 1 ****1 0.0266 52 H 8.6774 -1.8870 -2.9528 H 1 ****1 0.0280 53 H 8.7168 -2.4538 -1.2899 H 1 ****1 0.0280 54 H 6.9833 -3.5201 -3.4958 H 1 ****1 0.0464 55 H 6.4691 -2.5683 -2.0988 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 1 24 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 25 1 27 22 23 1 28 23 11 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 21 1 34 2 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @MOLECULE DC-LH-0000569 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6120 6.8714 -2.0300 C.ar 1 ****1 -0.0610 2 C2 -2.8579 7.0912 -1.4667 C.ar 1 ****1 -0.0597 3 C3 -3.4206 6.1201 -0.6333 C.ar 1 ****1 -0.0356 4 C4 -2.7525 4.9443 -0.3085 C.ar 1 ****1 0.0763 5 C5 -1.4818 4.7268 -0.8468 C.ar 1 ****1 0.0405 6 C6 -0.9452 5.6831 -1.7517 C.ar 1 ****1 -0.0493 7 N1 -3.3601 4.0705 0.5004 N.ar 1 ****1 -0.2316 8 C7 -2.7205 2.9292 0.8063 C.ar 1 ****1 0.1348 9 N2 -1.4842 2.6404 0.3603 N.ar 1 ****1 -0.2163 10 C8 -0.8625 3.5388 -0.4281 C.ar 1 ****1 0.1342 11 C9 -3.4533 1.9189 1.6628 C.3 1 ****1 0.0191 12 N3 0.4319 3.1474 -0.8212 N.pl3 1 ****1 -0.2989 13 C10 1.6450 3.8702 -0.8308 C.ar 1 ****1 0.0324 14 C11 1.8046 5.1390 -0.2640 C.ar 1 ****1 -0.0398 15 C12 3.0263 5.8244 -0.3493 C.ar 1 ****1 -0.0479 16 C13 4.1463 5.2133 -0.9278 C.ar 1 ****1 0.0370 17 C14 4.0055 3.9169 -1.4292 C.ar 1 ****1 -0.0479 18 C15 2.7586 3.2823 -1.4410 C.ar 1 ****1 -0.0398 19 C16 5.4700 5.9182 -0.8820 C.2 1 ****1 0.2466 20 O1 5.6584 6.7102 0.0295 O.2 1 ****1 -0.2700 21 N4 6.4575 5.6302 -1.8449 N.am 1 ****1 -0.2975 22 C17 -3.3603 1.9848 3.1714 C.3 1 ****1 -0.0427 23 C18 -2.7008 0.8577 2.4343 C.3 1 ****1 -0.0427 24 C19 7.7535 6.2993 -1.7078 C.3 1 ****1 0.0150 25 C20 7.7564 7.6090 -2.4996 C.3 1 ****1 -0.0371 26 C21 7.3604 7.3690 -3.9612 C.3 1 ****1 -0.0502 27 C22 6.0752 6.5501 -4.0740 C.3 1 ****1 -0.0371 28 C23 6.1593 5.2820 -3.2330 C.3 1 ****1 0.0150 29 H -1.1845 7.5792 -2.6475 H 1 ****1 0.0618 30 H -3.3680 7.9670 -1.6610 H 1 ****1 0.0618 31 H -4.3635 6.2811 -0.2460 H 1 ****1 0.0639 32 H -0.0415 5.4914 -2.2118 H 1 ****1 0.0625 33 H -4.2476 1.9118 0.9459 H 1 ****1 0.0379 34 H 0.5026 2.2190 -1.1413 H 1 ****1 0.1536 35 H 1.0097 5.5789 0.2256 H 1 ****1 0.0636 36 H 3.1002 6.7863 0.0171 H 1 ****1 0.0626 37 H 4.8326 3.4205 -1.7959 H 1 ****1 0.0626 38 H 2.6586 2.3669 -1.9068 H 1 ****1 0.0636 39 H -4.2278 1.7972 3.7689 H 1 ****1 0.0272 40 H -3.0325 2.7201 3.8763 H 1 ****1 0.0272 41 H -3.0984 -0.1330 2.5067 H 1 ****1 0.0272 42 H -1.7089 0.4581 2.3971 H 1 ****1 0.0272 43 H 8.5240 5.6581 -2.0820 H 1 ****1 0.0464 44 H 7.9284 6.5148 -0.6745 H 1 ****1 0.0464 45 H 8.7377 8.0344 -2.4684 H 1 ****1 0.0280 46 H 7.0446 8.2752 -2.0588 H 1 ****1 0.0280 47 H 8.1514 6.8415 -4.4521 H 1 ****1 0.0266 48 H 7.1898 8.3205 -4.4200 H 1 ****1 0.0266 49 H 5.9205 6.2811 -5.0980 H 1 ****1 0.0280 50 H 5.2605 7.1436 -3.7149 H 1 ****1 0.0280 51 H 6.9347 4.6520 -3.6161 H 1 ****1 0.0464 52 H 5.2230 4.7659 -3.2755 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 22 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 20 2 24 19 21 am 25 21 24 1 26 22 23 1 27 23 11 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 21 1 33 1 29 1 34 2 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 @MOLECULE DC-LH-0000570 50 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0243 0.8864 -0.7470 C.ar 1 ****1 -0.0610 2 C2 -4.0445 1.2169 0.1341 C.ar 1 ****1 -0.0597 3 C3 -3.8036 2.1393 1.1541 C.ar 1 ****1 -0.0356 4 C4 -2.5548 2.7166 1.3438 C.ar 1 ****1 0.0763 5 C5 -1.5188 2.3914 0.4642 C.ar 1 ****1 0.0405 6 C6 -1.7736 1.4873 -0.6025 C.ar 1 ****1 -0.0493 7 N1 -2.4022 3.5607 2.3643 N.ar 1 ****1 -0.2316 8 C7 -1.1936 4.1129 2.5626 C.ar 1 ****1 0.1348 9 N2 -0.1385 3.8731 1.7662 N.ar 1 ****1 -0.2163 10 C8 -0.2939 3.0327 0.7247 C.ar 1 ****1 0.1342 11 C9 -1.0345 5.0663 3.7245 C.3 1 ****1 0.0191 12 N3 0.8129 2.7638 -0.1306 N.pl3 1 ****1 -0.2989 13 C10 1.9654 3.5455 -0.3662 C.ar 1 ****1 0.0324 14 C11 2.0382 4.9031 -0.0373 C.ar 1 ****1 -0.0398 15 C12 3.1653 5.6642 -0.3451 C.ar 1 ****1 -0.0479 16 C13 4.2339 5.1100 -1.0573 C.ar 1 ****1 0.0370 17 C14 4.1643 3.7570 -1.4277 C.ar 1 ****1 -0.0479 18 C15 3.0292 2.9973 -1.1025 C.ar 1 ****1 -0.0398 19 C16 5.4100 5.9806 -1.3266 C.2 1 ****1 0.2467 20 O1 5.7051 6.8354 -0.4837 O.2 1 ****1 -0.2700 21 N4 6.1425 5.8192 -2.5084 N.am 1 ****1 -0.2932 22 C17 -0.0332 4.7973 4.8253 C.3 1 ****1 -0.0427 23 C18 -1.4979 4.6475 5.1048 C.3 1 ****1 -0.0427 24 C19 7.2785 6.7122 -2.7182 C.3 1 ****1 0.0385 25 C20 6.8422 7.9137 -3.5787 C.3 1 ****1 0.0635 26 O2 6.3460 7.4513 -4.8501 O.3 1 ****1 -0.3767 27 C21 5.2181 6.5788 -4.6726 C.3 1 ****1 0.0635 28 C22 5.5665 5.3709 -3.7970 C.3 1 ****1 0.0385 29 H -3.1894 0.2025 -1.5020 H 1 ****1 0.0618 30 H -4.9759 0.7833 0.0358 H 1 ****1 0.0618 31 H -4.5767 2.3999 1.7860 H 1 ****1 0.0639 32 H -1.0239 1.2727 -1.2785 H 1 ****1 0.0625 33 H -1.2245 5.8877 3.0657 H 1 ****1 0.0379 34 H 0.7683 1.9147 -0.6268 H 1 ****1 0.1536 35 H 1.2417 5.3505 0.4427 H 1 ****1 0.0636 36 H 3.2117 6.6499 -0.0431 H 1 ****1 0.0626 37 H 4.9477 3.3212 -1.9391 H 1 ****1 0.0626 38 H 2.9750 2.0141 -1.4112 H 1 ****1 0.0636 39 H 0.5130 5.6082 5.2599 H 1 ****1 0.0272 40 H 0.8228 4.1636 4.9278 H 1 ****1 0.0272 41 H -1.9959 5.3519 5.7379 H 1 ****1 0.0272 42 H -2.1174 3.8638 5.4881 H 1 ****1 0.0272 43 H 8.0607 6.1811 -3.2192 H 1 ****1 0.0487 44 H 7.6323 7.0640 -1.7716 H 1 ****1 0.0487 45 H 7.6807 8.5589 -3.7384 H 1 ****1 0.0575 46 H 6.0666 8.4479 -3.0708 H 1 ****1 0.0575 47 H 4.8955 6.2301 -5.6314 H 1 ****1 0.0575 48 H 4.4431 7.1316 -4.1841 H 1 ****1 0.0575 49 H 6.2794 4.7583 -4.3083 H 1 ****1 0.0487 50 H 4.6746 4.8123 -3.6040 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 22 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 19 20 2 24 19 21 am 25 21 24 1 26 22 23 1 27 23 11 1 28 24 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 21 1 33 1 29 1 34 2 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 @MOLECULE DC-LH-0000571 53 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2696 1.4086 2.9411 C.ar 1 ****1 -0.0497 2 C2 2.8134 2.6185 2.5157 C.ar 1 ****1 -0.0568 3 C3 2.9869 2.8679 1.1505 C.ar 1 ****1 -0.0353 4 C4 2.6731 1.9211 0.1853 C.ar 1 ****1 0.0763 5 C5 2.1703 0.6843 0.6041 C.ar 1 ****1 0.0407 6 C6 1.9363 0.4513 1.9809 C.ar 1 ****1 -0.0463 7 N1 2.9002 2.2199 -1.0968 N.ar 1 ****1 -0.2316 8 C7 2.6470 1.2770 -2.0157 C.ar 1 ****1 0.1348 9 N2 2.2244 0.0440 -1.6964 N.ar 1 ****1 -0.2163 10 C8 2.0087 -0.2685 -0.4080 C.ar 1 ****1 0.1342 11 C9 2.8455 1.6186 -3.4743 C.3 1 ****1 0.0191 12 N3 1.7362 -1.6198 -0.0608 N.pl3 1 ****1 -0.2989 13 C10 2.0716 -2.7925 -0.7695 C.ar 1 ****1 0.0324 14 C11 2.9516 -2.7774 -1.8574 C.ar 1 ****1 -0.0398 15 C12 3.3059 -3.9396 -2.5411 C.ar 1 ****1 -0.0479 16 C13 2.8720 -5.1806 -2.0917 C.ar 1 ****1 0.0370 17 C14 2.0222 -5.2286 -0.9761 C.ar 1 ****1 -0.0479 18 C15 1.6383 -4.0463 -0.3144 C.ar 1 ****1 -0.0398 19 C16 3.2110 -6.4382 -2.8246 C.2 1 ****1 0.2467 20 O1 2.4070 -7.3583 -2.7747 O.2 1 ****1 -0.2700 21 N4 4.4031 -6.5241 -3.5692 N.am 1 ****1 -0.2932 22 C17 1.6678 2.1400 -4.2677 C.3 1 ****1 -0.0427 23 C18 2.2167 0.7764 -4.5645 C.3 1 ****1 -0.0427 24 C19 4.6391 -7.7765 -4.2945 C.3 1 ****1 0.0385 25 C20 5.4494 -8.7469 -3.4216 C.3 1 ****1 0.0635 26 O2 6.6724 -8.1422 -2.9535 O.3 1 ****1 -0.3767 27 C21 6.4127 -6.9225 -2.2385 C.3 1 ****1 0.0635 28 C22 5.6726 -5.9257 -3.1357 C.3 1 ****1 0.0385 29 C23 2.1606 1.0775 4.3983 C.3 1 ****1 -0.0397 30 H 3.0885 3.3318 3.2089 H 1 ****1 0.0621 31 H 3.3593 3.7830 0.8520 H 1 ****1 0.0639 32 H 1.5125 -0.4410 2.2797 H 1 ****1 0.0628 33 H 3.8418 1.9476 -3.2644 H 1 ****1 0.0379 34 H 1.2500 -1.7548 0.7846 H 1 ****1 0.1536 35 H 3.3514 -1.8766 -2.1636 H 1 ****1 0.0636 36 H 3.8944 -3.8777 -3.3867 H 1 ****1 0.0626 37 H 1.6750 -6.1395 -0.6371 H 1 ****1 0.0626 38 H 1.0296 -4.1033 0.5170 H 1 ****1 0.0636 39 H 1.8069 2.9359 -4.9692 H 1 ****1 0.0272 40 H 0.7018 2.5267 -4.0183 H 1 ****1 0.0272 41 H 2.7471 0.6009 -5.4771 H 1 ****1 0.0272 42 H 1.8040 -0.2096 -4.6137 H 1 ****1 0.0272 43 H 5.1834 -7.5687 -5.1919 H 1 ****1 0.0487 44 H 3.6977 -8.2246 -4.5354 H 1 ****1 0.0487 45 H 5.6898 -9.6154 -3.9986 H 1 ****1 0.0575 46 H 4.8564 -9.0073 -2.5699 H 1 ****1 0.0575 47 H 7.3412 -6.4929 -1.9251 H 1 ****1 0.0575 48 H 5.8034 -7.1421 -1.3868 H 1 ****1 0.0575 49 H 6.2732 -5.6989 -3.9917 H 1 ****1 0.0487 50 H 5.4805 -5.0239 -2.5928 H 1 ****1 0.0487 51 H 2.4550 1.9260 4.9798 H 1 ****1 0.0278 52 H 2.8004 0.2504 4.6250 H 1 ****1 0.0278 53 H 1.1485 0.8197 4.6308 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 29 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 22 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 19 20 2 25 19 21 am 26 21 24 1 27 22 23 1 28 23 11 1 29 24 25 1 30 25 26 1 31 26 27 1 32 27 28 1 33 28 21 1 34 2 30 1 35 3 31 1 36 6 32 1 37 11 33 1 38 12 34 1 39 14 35 1 40 15 36 1 41 17 37 1 42 18 38 1 43 22 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 57 29 53 1 @MOLECULE DC-LH-0000572 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2666 2.0212 -0.6622 C.ar 1 ****1 -0.0497 2 C2 -2.4245 3.0711 -0.9599 C.ar 1 ****1 -0.0568 3 C3 -1.0475 2.8570 -0.9535 C.ar 1 ****1 -0.0353 4 C4 -0.5122 1.6769 -0.4476 C.ar 1 ****1 0.0763 5 C5 -1.3388 0.6676 -0.0147 C.ar 1 ****1 0.0407 6 C6 -2.6994 0.7656 -0.4124 C.ar 1 ****1 -0.0463 7 N1 0.8207 1.6082 -0.3707 N.ar 1 ****1 -0.2316 8 C7 1.3605 0.5370 0.2266 C.ar 1 ****1 0.1348 9 N2 0.6267 -0.3809 0.8930 N.ar 1 ****1 -0.2163 10 C8 -0.7332 -0.3030 0.8268 C.ar 1 ****1 0.1342 11 C9 2.8744 0.3939 0.1249 C.3 1 ****1 0.0191 12 N3 -1.4032 -1.1800 1.7261 N.pl3 1 ****1 -0.2988 13 C10 -2.7205 -1.4025 2.2017 C.ar 1 ****1 0.0339 14 C11 -3.7985 -0.5804 1.8940 C.ar 1 ****1 -0.0194 15 C12 -5.1170 -1.0408 1.9034 C.ar 1 ****1 0.0778 16 C13 -5.4170 -2.1978 2.5810 C.ar 1 ****1 0.1417 17 C14 -4.3930 -2.9283 3.1592 C.ar 1 ****1 -0.0232 18 C15 -3.0497 -2.5747 2.9074 C.ar 1 ****1 -0.0377 19 F1 -6.6884 -2.6049 2.6988 F 1 ****1 -0.2040 20 C16 3.7517 1.6213 -0.0392 C.3 1 ****1 -0.0427 21 C17 3.5692 0.6841 -1.1946 C.3 1 ****1 -0.0427 22 C18 -4.7231 2.2642 -0.4115 C.3 1 ****1 -0.0397 23 Cl1 -6.3443 -0.2616 0.9830 Cl 1 ****1 -0.0805 24 H -2.8083 4.0024 -1.1843 H 1 ****1 0.0621 25 H -0.4172 3.5829 -1.3288 H 1 ****1 0.0639 26 H -3.2693 -0.0883 -0.5172 H 1 ****1 0.0628 27 H 2.8427 -0.4283 0.8089 H 1 ****1 0.0379 28 H -0.7705 -1.8138 2.1351 H 1 ****1 0.1536 29 H -3.6180 0.4059 1.6498 H 1 ****1 0.0652 30 H -4.6110 -3.7292 3.7725 H 1 ****1 0.0647 31 H -2.2933 -3.1886 3.2480 H 1 ****1 0.0637 32 H 4.6957 1.6734 0.4618 H 1 ****1 0.0272 33 H 3.6134 2.6720 0.1084 H 1 ****1 0.0272 34 H 4.3829 0.0684 -1.5164 H 1 ****1 0.0272 35 H 3.2471 0.7913 -2.2094 H 1 ****1 0.0272 36 H -4.9639 3.2765 -0.6610 H 1 ****1 0.0278 37 H -4.9412 2.0899 0.6214 H 1 ****1 0.0278 38 H -5.3048 1.5999 -1.0159 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 22 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 20 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 23 1 21 16 17 ar 22 16 19 1 23 17 18 ar 24 18 13 ar 25 20 21 1 26 21 11 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 17 30 1 34 18 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 22 38 1 @MOLECULE DC-LH-0000573 35 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0240 2.7351 -0.3908 C.ar 1 ****1 0.0418 2 C2 -2.1614 3.7734 -0.1421 C.ar 1 ****1 -0.0413 3 C3 -0.7871 3.5160 -0.0737 C.ar 1 ****1 -0.0342 4 C4 -0.2854 2.2153 -0.1089 C.ar 1 ****1 0.0764 5 C5 -1.1604 1.1635 -0.2559 C.ar 1 ****1 0.0418 6 C6 -2.5213 1.4510 -0.5610 C.ar 1 ****1 -0.0309 7 N1 1.0437 2.0510 0.0019 N.ar 1 ****1 -0.2316 8 C7 1.5250 0.7977 -0.0164 C.ar 1 ****1 0.1348 9 N2 0.7349 -0.2938 -0.0379 N.ar 1 ****1 -0.2163 10 C8 -0.6141 -0.1232 -0.0743 C.ar 1 ****1 0.1342 11 C9 3.0355 0.6621 -0.0581 C.3 1 ****1 0.0191 12 N3 -1.3801 -1.3027 0.0737 N.pl3 1 ****1 -0.2988 13 C10 -2.6275 -1.5990 0.6783 C.ar 1 ****1 0.0339 14 C11 -3.4652 -0.6439 1.2589 C.ar 1 ****1 -0.0194 15 C12 -4.7764 -0.9373 1.6307 C.ar 1 ****1 0.0778 16 C13 -5.1756 -2.2554 1.7109 C.ar 1 ****1 0.1417 17 C14 -4.2828 -3.2641 1.3716 C.ar 1 ****1 -0.0232 18 C15 -3.0316 -2.9372 0.8186 C.ar 1 ****1 -0.0377 19 F1 -6.3944 -2.5731 2.1686 F 1 ****1 -0.2040 20 C16 3.7675 -0.4791 0.6031 C.3 1 ****1 -0.0427 21 C17 3.8371 0.8922 1.2062 C.3 1 ****1 -0.0427 22 Cl1 -4.7218 2.9920 -0.4075 Cl 1 ****1 -0.0835 23 Cl2 -5.8701 0.3516 1.9541 Cl 1 ****1 -0.0805 24 H -2.5212 4.7312 -0.0072 H 1 ****1 0.0633 25 H -0.1296 4.3076 0.0047 H 1 ****1 0.0639 26 H -3.1379 0.7011 -0.9108 H 1 ****1 0.0640 27 H 3.0210 1.0561 -1.0528 H 1 ****1 0.0379 28 H -0.9532 -2.0914 -0.3324 H 1 ****1 0.1536 29 H -3.1021 0.3090 1.4176 H 1 ****1 0.0652 30 H -4.5373 -4.2524 1.5252 H 1 ****1 0.0647 31 H -2.3998 -3.6930 0.5108 H 1 ****1 0.0637 32 H 4.6324 -0.9009 0.1352 H 1 ****1 0.0272 33 H 3.4874 -1.4473 0.9621 H 1 ****1 0.0272 34 H 4.7504 1.4482 1.1666 H 1 ****1 0.0272 35 H 3.6267 1.3059 2.1703 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 1 22 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 20 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 23 1 21 16 17 ar 22 16 19 1 23 17 18 ar 24 18 13 ar 25 20 21 1 26 21 11 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 17 30 1 34 18 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 @MOLECULE DC-LH-0000574 35 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7395 -2.8369 -0.4320 C.ar 1 ****1 -0.0610 2 C2 -1.9260 -3.6114 0.3795 C.ar 1 ****1 -0.0597 3 C3 -0.6231 -3.1915 0.6535 C.ar 1 ****1 -0.0356 4 C4 -0.1100 -2.0081 0.1386 C.ar 1 ****1 0.0763 5 C5 -0.9291 -1.1977 -0.6569 C.ar 1 ****1 0.0405 6 C6 -2.2527 -1.6359 -0.9486 C.ar 1 ****1 -0.0493 7 N1 1.1555 -1.7075 0.4471 N.ar 1 ****1 -0.2316 8 C7 1.6618 -0.5698 -0.0436 C.ar 1 ****1 0.1348 9 N2 0.9405 0.2855 -0.7729 N.ar 1 ****1 -0.2163 10 C8 -0.3394 0.0107 -1.0721 C.ar 1 ****1 0.1342 11 C9 3.0983 -0.2069 0.2448 C.3 1 ****1 0.0191 12 N3 -1.0830 0.9974 -1.7603 N.pl3 1 ****1 -0.2988 13 C10 -0.8036 2.3743 -1.9181 C.ar 1 ****1 0.0339 14 C11 0.4823 2.9208 -1.7847 C.ar 1 ****1 -0.0194 15 C12 0.7071 4.2937 -1.8819 C.ar 1 ****1 0.0778 16 C13 -0.3549 5.1468 -2.1408 C.ar 1 ****1 0.1417 17 C14 -1.6394 4.6384 -2.2965 C.ar 1 ****1 -0.0232 18 C15 -1.8615 3.2601 -2.1875 C.ar 1 ****1 -0.0377 19 F1 -0.1622 6.4691 -2.2491 F 1 ****1 -0.2040 20 C16 4.0710 -0.0138 -0.9009 C.3 1 ****1 -0.0427 21 C17 4.2048 -1.2046 -0.0006 C.3 1 ****1 -0.0427 22 Cl1 2.3042 4.9023 -1.6678 Cl 1 ****1 -0.0805 23 H -3.6990 -3.1464 -0.6527 H 1 ****1 0.0618 24 H -2.2814 -4.4940 0.7792 H 1 ****1 0.0618 25 H -0.0240 -3.7772 1.2560 H 1 ****1 0.0639 26 H -2.8596 -1.0572 -1.5502 H 1 ****1 0.0625 27 H 2.7789 0.3771 1.0825 H 1 ****1 0.0379 28 H -1.9107 0.6813 -2.1894 H 1 ****1 0.1536 29 H 1.2811 2.2911 -1.6104 H 1 ****1 0.0652 30 H -2.4275 5.2754 -2.4918 H 1 ****1 0.0647 31 H -2.8169 2.8886 -2.3069 H 1 ****1 0.0637 32 H 4.7964 0.7718 -0.8597 H 1 ****1 0.0272 33 H 3.9762 0.1285 -1.9571 H 1 ****1 0.0272 34 H 5.0269 -1.2684 0.6813 H 1 ****1 0.0272 35 H 4.2457 -2.2631 -0.1518 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 20 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 22 1 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 20 21 1 25 21 11 1 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 17 30 1 34 18 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 @MOLECULE DC-LH-0000575 35 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6712 -3.2735 -0.3923 C.ar 1 ****1 -0.0610 2 C2 -1.6081 -4.0120 -0.8843 C.ar 1 ****1 -0.0597 3 C3 -0.3140 -3.4854 -0.8318 C.ar 1 ****1 -0.0356 4 C4 -0.0610 -2.2203 -0.3124 C.ar 1 ****1 0.0763 5 C5 -1.1238 -1.4554 0.1507 C.ar 1 ****1 0.0405 6 C6 -2.4379 -2.0024 0.1281 C.ar 1 ****1 -0.0493 7 N1 1.2072 -1.7982 -0.2808 N.ar 1 ****1 -0.2316 8 C7 1.4610 -0.5760 0.2177 C.ar 1 ****1 0.1348 9 N2 0.4985 0.2499 0.6674 N.ar 1 ****1 -0.2163 10 C8 -0.7857 -0.1722 0.6211 C.ar 1 ****1 0.1342 11 C9 2.9051 -0.1238 0.2946 C.3 1 ****1 0.0191 12 N3 -1.8251 0.6785 1.0773 N.pl3 1 ****1 -0.2989 13 C10 -1.7389 1.8478 1.8521 C.ar 1 ****1 0.0326 14 C11 -0.8481 1.9443 2.9282 C.ar 1 ****1 -0.0378 15 C12 -0.8363 3.0753 3.7469 C.ar 1 ****1 -0.0247 16 C13 -1.6929 4.1314 3.4683 C.ar 1 ****1 0.1235 17 C14 -2.5526 4.0828 2.3788 C.ar 1 ****1 -0.0247 18 C15 -2.5754 2.9412 1.5721 C.ar 1 ****1 -0.0378 19 F1 -1.6921 5.2104 4.2618 F 1 ****1 -0.2055 20 C16 3.5376 0.6035 -0.8702 C.3 1 ****1 -0.0427 21 C17 3.9719 -0.7941 -0.5476 C.3 1 ****1 -0.0427 22 H -3.6274 -3.6612 -0.4109 H 1 ****1 0.0618 23 H -1.7705 -4.9477 -1.2883 H 1 ****1 0.0618 24 H 0.4735 -4.0497 -1.1876 H 1 ****1 0.0639 25 H -3.2266 -1.4512 0.5013 H 1 ****1 0.0625 26 H 2.7768 0.0732 1.3385 H 1 ****1 0.0379 27 H -2.7356 0.4122 0.8139 H 1 ****1 0.1536 28 H -0.1926 1.1702 3.1185 H 1 ****1 0.0637 29 H -0.1949 3.1257 4.5538 H 1 ****1 0.0647 30 H -3.1694 4.8825 2.1664 H 1 ****1 0.0647 31 H -3.2136 2.9012 0.7621 H 1 ****1 0.0637 32 H 4.2011 1.4235 -0.6908 H 1 ****1 0.0272 33 H 3.1647 1.0942 -1.7449 H 1 ****1 0.0272 34 H 4.9443 -0.9703 -0.1374 H 1 ****1 0.0272 35 H 4.0363 -1.7107 -1.0959 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 20 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 18 ar 22 18 13 ar 23 20 21 1 24 21 11 1 25 1 22 1 26 2 23 1 27 3 24 1 28 6 25 1 29 11 26 1 30 12 27 1 31 14 28 1 32 15 29 1 33 17 30 1 34 18 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 @MOLECULE DC-LH-0000576 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1674 0.8085 -0.5164 C.ar 1 ****1 -0.0497 2 C2 -2.6647 2.0680 -0.2009 C.ar 1 ****1 -0.0568 3 C3 -1.2839 2.2586 -0.0798 C.ar 1 ****1 -0.0353 4 C4 -0.3772 1.2156 -0.2245 C.ar 1 ****1 0.0763 5 C5 -0.8721 -0.0618 -0.5000 C.ar 1 ****1 0.0407 6 C6 -2.2652 -0.2429 -0.6830 C.ar 1 ****1 -0.0463 7 N1 0.9259 1.4657 -0.0828 N.ar 1 ****1 -0.2316 8 C7 1.7944 0.4455 -0.2069 C.ar 1 ****1 0.1348 9 N2 1.4151 -0.8266 -0.4425 N.ar 1 ****1 -0.2163 10 C8 0.0979 -1.0736 -0.5585 C.ar 1 ****1 0.1342 11 C9 3.2687 0.7489 -0.0806 C.3 1 ****1 0.0191 12 N3 -0.2539 -2.4395 -0.7331 N.pl3 1 ****1 -0.2989 13 C10 -1.1373 -3.1621 0.1134 C.ar 1 ****1 0.0326 14 C11 -1.2904 -2.8559 1.4744 C.ar 1 ****1 -0.0378 15 C12 -2.1550 -3.6022 2.2792 C.ar 1 ****1 -0.0247 16 C13 -2.8458 -4.6753 1.7319 C.ar 1 ****1 0.1235 17 C14 -2.6755 -5.0262 0.3987 C.ar 1 ****1 -0.0247 18 C15 -1.8104 -4.2784 -0.4059 C.ar 1 ****1 -0.0378 19 F1 -3.6813 -5.3849 2.5017 F 1 ****1 -0.2055 20 C16 4.0888 0.0964 1.0094 C.3 1 ****1 -0.0427 21 C17 3.7880 1.5629 1.0864 C.3 1 ****1 -0.0427 22 C18 -4.6402 0.5425 -0.5826 C.3 1 ****1 -0.0397 23 H -3.3100 2.8603 -0.0566 H 1 ****1 0.0621 24 H -0.9270 3.2053 0.1239 H 1 ****1 0.0639 25 H -2.6214 -1.1751 -0.9459 H 1 ****1 0.0628 26 H 3.3374 0.8209 -1.1459 H 1 ****1 0.0379 27 H 0.1430 -2.9195 -1.4955 H 1 ****1 0.1536 28 H -0.7593 -2.0719 1.8848 H 1 ****1 0.0637 29 H -2.2794 -3.3576 3.2740 H 1 ****1 0.0647 30 H -3.1839 -5.8332 0.0048 H 1 ****1 0.0647 31 H -1.6655 -4.5500 -1.3909 H 1 ****1 0.0637 32 H 5.0852 -0.2342 0.8025 H 1 ****1 0.0272 33 H 3.9461 -0.7383 1.6635 H 1 ****1 0.0272 34 H 4.5697 2.2774 0.9338 H 1 ****1 0.0272 35 H 3.3424 2.2052 1.8171 H 1 ****1 0.0272 36 H -5.1750 1.4573 -0.4341 H 1 ****1 0.0278 37 H -4.9110 -0.1569 0.1806 H 1 ****1 0.0278 38 H -4.8866 0.1370 -1.5417 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 22 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 20 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 20 21 1 25 21 11 1 26 2 23 1 27 3 24 1 28 6 25 1 29 11 26 1 30 12 27 1 31 14 28 1 32 15 29 1 33 17 30 1 34 18 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 22 38 1 @MOLECULE DC-LH-0000577 35 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9501 3.0799 -0.1289 C.ar 1 ****1 0.0418 2 C2 -1.9206 3.9963 -0.2799 C.ar 1 ****1 -0.0413 3 C3 -0.6024 3.5410 -0.2867 C.ar 1 ****1 -0.0342 4 C4 -0.2759 2.1976 -0.1690 C.ar 1 ****1 0.0764 5 C5 -1.3110 1.2619 -0.0484 C.ar 1 ****1 0.0418 6 C6 -2.6560 1.7290 -0.0108 C.ar 1 ****1 -0.0309 7 N1 1.0111 1.8576 -0.1755 N.ar 1 ****1 -0.2316 8 C7 1.3310 0.5584 -0.0633 C.ar 1 ****1 0.1348 9 N2 0.4091 -0.4132 0.0196 N.ar 1 ****1 -0.2163 10 C8 -0.8947 -0.0843 0.0150 C.ar 1 ****1 0.1342 11 C9 2.7925 0.1774 -0.0732 C.3 1 ****1 0.0191 12 N3 -1.8728 -1.0975 0.1283 N.pl3 1 ****1 -0.2988 13 C10 -1.7989 -2.4807 0.3543 C.ar 1 ****1 0.0326 14 C11 -2.9906 -3.1488 0.6898 C.ar 1 ****1 -0.0378 15 C12 -2.9899 -4.5007 1.0305 C.ar 1 ****1 -0.0247 16 C13 -1.7918 -5.1977 1.0308 C.ar 1 ****1 0.1235 17 C14 -0.6021 -4.5709 0.6924 C.ar 1 ****1 -0.0247 18 C15 -0.6088 -3.2140 0.3585 C.ar 1 ****1 -0.0378 19 F1 -1.7853 -6.4947 1.3641 F 1 ****1 -0.2055 20 C16 3.4192 -0.5399 1.1014 C.3 1 ****1 -0.0427 21 C17 3.7669 0.8941 0.8375 C.3 1 ****1 -0.0427 22 Cl1 -4.5843 3.6096 -0.0923 Cl 1 ****1 -0.0835 23 H -2.1271 5.0018 -0.3860 H 1 ****1 0.0633 24 H 0.1597 4.2301 -0.3829 H 1 ****1 0.0639 25 H -3.4251 1.0510 0.1062 H 1 ****1 0.0640 26 H 2.7241 -0.0133 -1.1238 H 1 ****1 0.0379 27 H -2.7942 -0.7655 0.0285 H 1 ****1 0.1536 28 H -3.8819 -2.6286 0.6837 H 1 ****1 0.0637 29 H -3.8710 -4.9769 1.2794 H 1 ****1 0.0647 30 H 0.2823 -5.1028 0.6871 H 1 ****1 0.0647 31 H 0.2775 -2.7466 0.1114 H 1 ****1 0.0637 32 H 4.1473 -1.3056 0.9328 H 1 ****1 0.0272 33 H 3.0417 -1.0822 1.9430 H 1 ****1 0.0272 34 H 4.7424 1.1505 0.4805 H 1 ****1 0.0272 35 H 3.7394 1.7960 1.4127 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 1 22 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 20 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 19 1 22 17 18 ar 23 18 13 ar 24 20 21 1 25 21 11 1 26 2 23 1 27 3 24 1 28 6 25 1 29 11 26 1 30 12 27 1 31 14 28 1 32 15 29 1 33 17 30 1 34 18 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 @MOLECULE DC-LH-0000578 37 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6780 -0.1598 0.2958 C.ar 1 ****1 0.0418 2 C2 -2.4963 1.1758 -0.0291 C.ar 1 ****1 -0.0413 3 C3 -1.1995 1.6744 -0.1786 C.ar 1 ****1 -0.0342 4 C4 -0.0792 0.8663 -0.0266 C.ar 1 ****1 0.0764 5 C5 -0.2578 -0.4880 0.2659 C.ar 1 ****1 0.0418 6 C6 -1.5736 -0.9896 0.4531 C.ar 1 ****1 -0.0309 7 N1 1.1230 1.4271 -0.1569 N.ar 1 ****1 -0.2316 8 C7 2.2136 0.6623 0.0264 C.ar 1 ****1 0.1348 9 N2 2.1490 -0.6563 0.2772 N.ar 1 ****1 -0.2163 10 C8 0.9320 -1.2251 0.3659 C.ar 1 ****1 0.1342 11 C9 3.5782 1.3078 -0.0548 C.3 1 ****1 0.0191 12 N3 0.9588 -2.6119 0.6164 N.pl3 1 ****1 -0.2988 13 C10 0.2838 -3.6386 -0.0865 C.ar 1 ****1 0.0335 14 C11 0.1691 -4.8918 0.5317 C.ar 1 ****1 -0.0251 15 C12 -0.4476 -5.9579 -0.1238 C.ar 1 ****1 0.0264 16 C13 -0.9649 -5.7861 -1.4049 C.ar 1 ****1 -0.0462 17 C14 -0.8357 -4.5515 -2.0422 C.ar 1 ****1 -0.0589 18 C15 -0.1994 -3.4896 -1.3923 C.ar 1 ****1 -0.0404 19 C16 4.2322 1.8429 1.2009 C.3 1 ****1 -0.0427 20 C17 3.7484 2.7979 0.1513 C.3 1 ****1 -0.0427 21 Cl1 -4.2640 -0.7875 0.5017 Cl 1 ****1 -0.0835 22 C18 -0.5077 -7.2372 0.5122 C.1 1 ****1 -0.0696 23 C19 -0.5326 -8.3122 1.0527 C.1 1 ****1 -0.1139 24 H -3.3110 1.7957 -0.1594 H 1 ****1 0.0633 25 H -1.0700 2.6720 -0.4086 H 1 ****1 0.0639 26 H -1.7112 -1.9801 0.7084 H 1 ****1 0.0640 27 H 3.8494 0.6182 -0.8267 H 1 ****1 0.0379 28 H 1.5160 -2.9025 1.3742 H 1 ****1 0.1536 29 H 0.5453 -5.0272 1.4830 H 1 ****1 0.0648 30 H -1.4414 -6.5680 -1.8808 H 1 ****1 0.0630 31 H -1.2105 -4.4220 -2.9950 H 1 ****1 0.0619 32 H -0.0847 -2.5872 -1.8797 H 1 ****1 0.0636 33 H 5.2821 1.7067 1.3560 H 1 ****1 0.0272 34 H 4.0606 1.7246 2.2504 H 1 ****1 0.0272 35 H 4.4536 3.3421 -0.4416 H 1 ****1 0.0272 36 H 3.0897 3.6411 0.1439 H 1 ****1 0.0272 37 H -0.5532 -9.2001 1.4991 H 1 ****1 0.1232 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 19 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 22 1 21 16 17 ar 22 17 18 ar 23 18 13 ar 24 19 20 1 25 20 11 1 26 22 23 3 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 23 37 1 @MOLECULE DC-LH-0000579 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6449 -0.3101 0.1943 C.ar 1 ****1 -0.0497 2 C2 -2.4812 1.0397 -0.0979 C.ar 1 ****1 -0.0568 3 C3 -1.1955 1.5840 -0.1823 C.ar 1 ****1 -0.0353 4 C4 -0.0523 0.8121 -0.0126 C.ar 1 ****1 0.0763 5 C5 -0.1956 -0.5498 0.2512 C.ar 1 ****1 0.0407 6 C6 -1.5024 -1.0916 0.3862 C.ar 1 ****1 -0.0463 7 N1 1.1381 1.4086 -0.1124 N.ar 1 ****1 -0.2316 8 C7 2.2467 0.6624 0.0403 C.ar 1 ****1 0.1348 9 N2 2.2177 -0.6601 0.2778 N.ar 1 ****1 -0.2163 10 C8 1.0140 -1.2566 0.3633 C.ar 1 ****1 0.1342 11 C9 3.5934 1.3410 -0.0534 C.3 1 ****1 0.0191 12 N3 1.0690 -2.6443 0.6198 N.pl3 1 ****1 -0.2988 13 C10 0.3706 -3.6628 -0.0694 C.ar 1 ****1 0.0335 14 C11 0.0425 -4.8305 0.6315 C.ar 1 ****1 -0.0251 15 C12 -0.6215 -5.8803 -0.0043 C.ar 1 ****1 0.0264 16 C13 -0.9456 -5.7848 -1.3559 C.ar 1 ****1 -0.0462 17 C14 -0.5823 -4.6458 -2.0764 C.ar 1 ****1 -0.0589 18 C15 0.0860 -3.5964 -1.4388 C.ar 1 ****1 -0.0404 19 C16 3.7875 2.5472 -0.9466 C.3 1 ****1 -0.0427 20 C17 4.4063 1.2351 -1.3247 C.3 1 ****1 -0.0427 21 C18 -4.0011 -0.9447 0.2580 C.3 1 ****1 -0.0397 22 C19 -0.9493 -7.0629 0.7356 C.1 1 ****1 -0.0696 23 C20 -1.2057 -8.0476 1.3682 C.1 1 ****1 -0.1139 24 H -3.3072 1.6388 -0.2523 H 1 ****1 0.0621 25 H -1.0924 2.5922 -0.3771 H 1 ****1 0.0639 26 H -1.6105 -2.0880 0.6322 H 1 ****1 0.0628 27 H 3.7640 1.1308 0.9818 H 1 ****1 0.0379 28 H 1.6554 -2.9331 1.3560 H 1 ****1 0.1536 29 H 0.2946 -4.9153 1.6286 H 1 ****1 0.0648 30 H -1.4523 -6.5532 -1.8227 H 1 ****1 0.0630 31 H -0.8074 -4.5783 -3.0812 H 1 ****1 0.0619 32 H 0.3718 -2.7665 -1.9815 H 1 ****1 0.0636 33 H 4.4078 3.3570 -0.6234 H 1 ****1 0.0272 34 H 3.1328 3.2408 -1.4314 H 1 ****1 0.0272 35 H 5.4676 1.1099 -1.2712 H 1 ****1 0.0272 36 H 4.3746 0.6074 -2.1907 H 1 ****1 0.0272 37 H -4.7513 -0.2007 0.0890 H 1 ****1 0.0278 38 H -4.1447 -1.3832 1.2234 H 1 ****1 0.0278 39 H -4.0755 -1.7033 -0.4930 H 1 ****1 0.0278 40 H -1.4185 -8.8645 1.8930 H 1 ****1 0.1232 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 19 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 22 1 21 16 17 ar 22 17 18 ar 23 18 13 ar 24 19 20 1 25 20 11 1 26 22 23 3 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 21 39 1 43 23 40 1 @MOLECULE DC-LH-0000580 37 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8626 -2.3582 0.4330 C.ar 1 ****1 -0.0610 2 C2 -1.9879 -3.4332 0.4075 C.ar 1 ****1 -0.0597 3 C3 -0.6135 -3.1986 0.3497 C.ar 1 ****1 -0.0356 4 C4 -0.0950 -1.9168 0.2142 C.ar 1 ****1 0.0763 5 C5 -0.9753 -0.8345 0.1370 C.ar 1 ****1 0.0405 6 C6 -2.3584 -1.0638 0.3451 C.ar 1 ****1 -0.0493 7 N1 1.2262 -1.7782 0.1477 N.ar 1 ****1 -0.2316 8 C7 1.7315 -0.5452 -0.0260 C.ar 1 ****1 0.1348 9 N2 0.9573 0.5366 -0.2420 N.ar 1 ****1 -0.2163 10 C8 -0.3852 0.4001 -0.1937 C.ar 1 ****1 0.1342 11 C9 3.2377 -0.3672 0.0438 C.3 1 ****1 0.0191 12 N3 -1.2338 1.4554 -0.6482 N.pl3 1 ****1 -0.2988 13 C10 -0.9381 2.6081 -1.4069 C.ar 1 ****1 0.0335 14 C11 0.2473 2.7429 -2.1338 C.ar 1 ****1 -0.0251 15 C12 0.5291 3.9062 -2.8571 C.ar 1 ****1 0.0264 16 C13 -0.3394 4.9892 -2.8056 C.ar 1 ****1 -0.0462 17 C14 -1.5564 4.8546 -2.1454 C.ar 1 ****1 -0.0589 18 C15 -1.8814 3.6468 -1.5113 C.ar 1 ****1 -0.0404 19 C16 4.1520 -1.1686 -0.8562 C.3 1 ****1 -0.0427 20 C17 4.1160 -1.4663 0.6135 C.3 1 ****1 -0.0427 21 C18 1.6599 3.9453 -3.7137 C.1 1 ****1 -0.0696 22 C19 2.5691 3.9428 -4.5255 C.1 1 ****1 -0.1139 23 H -3.8790 -2.5162 0.5165 H 1 ****1 0.0618 24 H -2.3502 -4.3993 0.4310 H 1 ****1 0.0618 25 H 0.0354 -3.9989 0.4093 H 1 ****1 0.0639 26 H -3.0002 -0.2604 0.4326 H 1 ****1 0.0625 27 H 3.0926 0.6736 0.2455 H 1 ****1 0.0379 28 H -2.1794 1.3637 -0.3899 H 1 ****1 0.1536 29 H 0.9290 1.9681 -2.1371 H 1 ****1 0.0648 30 H -0.0844 5.8839 -3.2522 H 1 ****1 0.0630 31 H -2.2205 5.6442 -2.1223 H 1 ****1 0.0619 32 H -2.8258 3.5181 -1.1156 H 1 ****1 0.0636 33 H 5.0163 -0.7070 -1.2861 H 1 ****1 0.0272 34 H 4.0161 -1.7472 -1.7460 H 1 ****1 0.0272 35 H 4.9535 -1.2155 1.2304 H 1 ****1 0.0272 36 H 3.9432 -2.3423 1.2031 H 1 ****1 0.0272 37 H 3.3105 3.9408 -5.1876 H 1 ****1 0.1232 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 19 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 21 1 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 19 20 1 24 20 11 1 25 21 22 3 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 22 37 1 @MOLECULE DC-LH-0000581 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9963 -3.6884 -1.9227 C.ar 1 ****1 -0.0610 2 C2 -0.9035 -4.4866 -1.7127 C.ar 1 ****1 -0.0597 3 C3 0.2847 -3.9162 -1.2383 C.ar 1 ****1 -0.0356 4 C4 0.3659 -2.5788 -0.8540 C.ar 1 ****1 0.0763 5 C5 -0.7555 -1.7957 -0.9810 C.ar 1 ****1 0.0405 6 C6 -1.8898 -2.3278 -1.6611 C.ar 1 ****1 -0.0493 7 N1 1.5338 -2.1135 -0.3683 N.ar 1 ****1 -0.2316 8 C7 1.5825 -0.8319 0.0318 C.ar 1 ****1 0.1348 9 N2 0.4969 -0.0333 0.0812 N.ar 1 ****1 -0.2163 10 C8 -0.6871 -0.5274 -0.3636 C.ar 1 ****1 0.1342 11 C9 2.9484 -0.2954 0.4291 C.3 1 ****1 0.0191 12 N3 -1.8096 0.2823 -0.1085 N.pl3 1 ****1 -0.2988 13 C10 -3.1589 -0.0285 0.1989 C.ar 1 ****1 0.0359 14 C11 -3.6441 -1.3390 0.3557 C.ar 1 ****1 0.0012 15 C12 -5.0057 -1.6456 0.3418 C.ar 1 ****1 0.1219 16 C13 -5.9108 -0.6034 0.4216 C.ar 1 ****1 -0.0198 17 C14 -5.4621 0.7145 0.3968 C.ar 1 ****1 -0.0566 18 C15 -4.1037 1.0013 0.2318 C.ar 1 ****1 -0.0403 19 C16 3.1970 0.2187 1.8282 C.3 1 ****1 -0.0427 20 C17 3.1694 1.1798 0.6751 C.3 1 ****1 -0.0427 21 O1 -5.3394 -2.9728 0.2636 O.3 1 ****1 -0.4951 22 C18 -6.6511 -3.2338 -0.2397 C.3 1 ****1 0.0788 23 H -2.8819 -4.0897 -2.2687 H 1 ****1 0.0618 24 H -0.9549 -5.4997 -1.9023 H 1 ****1 0.0618 25 H 1.1287 -4.5063 -1.1711 H 1 ****1 0.0639 26 H -2.6442 -1.6921 -1.9640 H 1 ****1 0.0625 27 H 3.3979 -1.0319 -0.2036 H 1 ****1 0.0379 28 H -1.6228 1.2480 -0.1516 H 1 ****1 0.1536 29 H -2.9656 -2.1056 0.4865 H 1 ****1 0.0673 30 H -6.9204 -0.8026 0.4996 H 1 ****1 0.0654 31 H -6.1386 1.4868 0.5012 H 1 ****1 0.0619 32 H -3.7959 1.9814 0.1335 H 1 ****1 0.0636 33 H 4.1216 0.0015 2.3209 H 1 ****1 0.0272 34 H 2.6808 0.1452 2.7626 H 1 ****1 0.0272 35 H 4.0745 1.6466 0.3467 H 1 ****1 0.0272 36 H 2.6257 2.0732 0.4490 H 1 ****1 0.0272 37 H -6.8201 -4.2901 -0.2641 H 1 ****1 0.0660 38 H -6.7394 -2.8356 -1.2289 H 1 ****1 0.0660 39 H -7.3761 -2.7713 0.3970 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 19 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 21 1 20 16 17 ar 21 17 18 ar 22 18 13 ar 23 19 20 1 24 20 11 1 25 21 22 1 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 22 37 1 41 22 38 1 42 22 39 1 @MOLECULE DC-LH-0000582 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6055 3.6852 -0.6714 C.ar 1 ****1 -0.0497 2 C2 -1.6490 4.1896 -1.5471 C.ar 1 ****1 -0.0568 3 C3 -0.3675 3.6365 -1.5831 C.ar 1 ****1 -0.0353 4 C4 -0.0021 2.5685 -0.7710 C.ar 1 ****1 0.0763 5 C5 -0.9486 2.0420 0.1188 C.ar 1 ****1 0.0407 6 C6 -2.2498 2.6113 0.1572 C.ar 1 ****1 -0.0463 7 N1 1.2413 2.0927 -0.8880 N.ar 1 ****1 -0.2316 8 C7 1.6010 1.0659 -0.1031 C.ar 1 ****1 0.1348 9 N2 0.7554 0.4896 0.7703 N.ar 1 ****1 -0.2163 10 C8 -0.5015 0.9450 0.8765 C.ar 1 ****1 0.1342 11 C9 3.0143 0.5392 -0.2091 C.3 1 ****1 0.0191 12 N3 -1.3399 0.3170 1.8456 N.pl3 1 ****1 -0.2988 13 C10 -1.1881 -1.0398 2.2517 C.ar 1 ****1 0.0359 14 C11 -1.6489 -1.4393 3.5133 C.ar 1 ****1 0.0012 15 C12 -1.5538 -2.7767 3.9214 C.ar 1 ****1 0.1219 16 C13 -1.0576 -3.7361 3.0378 C.ar 1 ****1 -0.0198 17 C14 -0.6370 -3.3587 1.7649 C.ar 1 ****1 -0.0566 18 C15 -0.7125 -2.0243 1.3746 C.ar 1 ****1 -0.0403 19 C16 3.2770 -0.8869 -0.6400 C.3 1 ****1 -0.0427 20 C17 3.5397 -0.4798 0.7800 C.3 1 ****1 -0.0427 21 O1 -2.0144 -3.0478 5.1828 O.3 1 ****1 -0.4951 22 C18 -1.3869 -4.1448 5.8422 C.3 1 ****1 0.0788 23 C19 -4.0025 4.2253 -0.6379 C.3 1 ****1 -0.0397 24 H -1.8876 4.9752 -2.1723 H 1 ****1 0.0621 25 H 0.3301 4.0325 -2.2324 H 1 ****1 0.0639 26 H -2.9496 2.2254 0.8102 H 1 ****1 0.0628 27 H 3.3301 1.5054 -0.5434 H 1 ****1 0.0379 28 H -2.0603 0.8490 2.2545 H 1 ****1 0.1536 29 H -2.0633 -0.7403 4.1496 H 1 ****1 0.0673 30 H -1.0024 -4.7251 3.3275 H 1 ****1 0.0654 31 H -0.2694 -4.0677 1.1113 H 1 ****1 0.0619 32 H -0.4135 -1.7558 0.4241 H 1 ****1 0.0636 33 H 4.0959 -1.1053 -1.2932 H 1 ****1 0.0272 34 H 2.6959 -1.6524 -1.1105 H 1 ****1 0.0272 35 H 4.5455 -0.4079 1.1379 H 1 ****1 0.0272 36 H 3.2231 -0.8350 1.7384 H 1 ****1 0.0272 37 H -1.8173 -4.2704 6.8137 H 1 ****1 0.0660 38 H -0.3390 -3.9509 5.9386 H 1 ****1 0.0660 39 H -1.5333 -5.0365 5.2692 H 1 ****1 0.0660 40 H -4.0882 5.0360 -1.3309 H 1 ****1 0.0278 41 H -4.2265 4.5742 0.3485 H 1 ****1 0.0278 42 H -4.6906 3.4515 -0.9074 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 19 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 21 1 21 16 17 ar 22 17 18 ar 23 18 13 ar 24 19 20 1 25 20 11 1 26 21 22 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 22 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 23 42 1 @MOLECULE DC-LH-0000583 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8638 0.8241 0.3462 C.ar 1 ****1 0.0418 2 C2 -2.4440 2.0538 -0.1390 C.ar 1 ****1 -0.0413 3 C3 -1.0779 2.2952 -0.2975 C.ar 1 ****1 -0.0342 4 C4 -0.1210 1.3290 -0.0194 C.ar 1 ****1 0.0764 5 C5 -0.5410 0.0688 0.4210 C.ar 1 ****1 0.0418 6 C6 -1.9258 -0.1582 0.6413 C.ar 1 ****1 -0.0309 7 N1 1.1605 1.6484 -0.1835 N.ar 1 ****1 -0.2316 8 C7 2.0995 0.7257 0.0869 C.ar 1 ****1 0.1348 9 N2 1.7990 -0.5302 0.4685 N.ar 1 ****1 -0.2163 10 C8 0.4992 -0.8554 0.6058 C.ar 1 ****1 0.1342 11 C9 3.5416 1.1641 -0.0454 C.3 1 ****1 0.0191 12 N3 0.2682 -2.1932 0.9935 N.pl3 1 ****1 -0.2988 13 C10 -0.6419 -3.1048 0.4073 C.ar 1 ****1 0.0359 14 C11 -1.1765 -4.1108 1.2247 C.ar 1 ****1 0.0012 15 C12 -2.0438 -5.0753 0.7080 C.ar 1 ****1 0.1219 16 C13 -2.3787 -5.0340 -0.6459 C.ar 1 ****1 -0.0198 17 C14 -1.8259 -4.0614 -1.4801 C.ar 1 ****1 -0.0566 18 C15 -0.9425 -3.1131 -0.9591 C.ar 1 ****1 -0.0403 19 C16 4.4301 0.5422 -1.0977 C.3 1 ****1 -0.0427 20 C17 4.6991 0.2817 0.3561 C.3 1 ****1 -0.0427 21 O1 -2.6117 -6.0984 1.4177 O.3 1 ****1 -0.4951 22 C18 -2.2684 -6.1795 2.7968 C.3 1 ****1 0.0788 23 Cl1 -4.5390 0.5141 0.5678 Cl 1 ****1 -0.0835 24 H -3.1339 2.7825 -0.3802 H 1 ****1 0.0633 25 H -0.7699 3.2216 -0.6321 H 1 ****1 0.0639 26 H -2.2392 -1.0635 1.0251 H 1 ****1 0.0640 27 H 3.2326 2.1539 0.2187 H 1 ****1 0.0379 28 H 0.7972 -2.5280 1.7533 H 1 ****1 0.1536 29 H -0.9248 -4.1388 2.2251 H 1 ****1 0.0673 30 H -3.0388 -5.7266 -1.0325 H 1 ****1 0.0654 31 H -2.0701 -4.0427 -2.4826 H 1 ****1 0.0619 32 H -0.5097 -2.4157 -1.5847 H 1 ****1 0.0636 33 H 5.0992 1.1564 -1.6635 H 1 ****1 0.0272 34 H 4.2662 -0.0727 -1.9579 H 1 ****1 0.0272 35 H 5.5599 0.7102 0.8253 H 1 ****1 0.0272 36 H 4.8060 -0.5958 0.9589 H 1 ****1 0.0272 37 H -2.7707 -7.0133 3.2410 H 1 ****1 0.0660 38 H -2.5659 -5.2788 3.2920 H 1 ****1 0.0660 39 H -1.2105 -6.3072 2.8941 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 23 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 19 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 21 1 21 16 17 ar 22 17 18 ar 23 18 13 ar 24 19 20 1 25 20 11 1 26 21 22 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 16 30 1 34 17 31 1 35 18 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 22 37 1 41 22 38 1 42 22 39 1 @MOLECULE DC-LH-0000584 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6330 3.1544 -0.9468 C.ar 1 ****1 0.0418 2 C2 -1.5912 3.9080 -1.4675 C.ar 1 ****1 -0.0413 3 C3 -0.2798 3.4594 -1.3071 C.ar 1 ****1 -0.0342 4 C4 0.0208 2.2734 -0.6502 C.ar 1 ****1 0.0764 5 C5 -1.0307 1.4926 -0.1371 C.ar 1 ****1 0.0418 6 C6 -2.3638 1.9588 -0.2861 C.ar 1 ****1 -0.0309 7 N1 1.3027 1.9324 -0.5469 N.ar 1 ****1 -0.2316 8 C7 1.6018 0.7744 0.0582 C.ar 1 ****1 0.1348 9 N2 0.6679 -0.0453 0.5597 N.ar 1 ****1 -0.2163 10 C8 -0.6291 0.2960 0.4853 C.ar 1 ****1 0.1342 11 C9 3.0493 0.3786 0.2119 C.3 1 ****1 0.0191 12 N3 -1.5962 -0.6473 0.9202 N.pl3 1 ****1 -0.2988 13 C10 -1.3982 -1.8186 1.6944 C.ar 1 ****1 0.0329 14 C11 -0.2737 -2.0354 2.4978 C.ar 1 ****1 -0.0376 15 C12 -0.1244 -3.2063 3.2540 C.ar 1 ****1 -0.0484 16 C13 -1.1229 -4.1829 3.2030 C.ar 1 ****1 -0.0558 17 C14 -2.2608 -3.9947 2.4106 C.ar 1 ****1 -0.0484 18 C15 -2.3907 -2.8104 1.6680 C.ar 1 ****1 -0.0376 19 C16 3.9328 0.1932 -1.0003 C.3 1 ****1 -0.0427 20 C17 3.5037 -1.0038 -0.2053 C.3 1 ****1 -0.0427 21 Cl1 -4.2549 3.6965 -1.1211 Cl 1 ****1 -0.0835 22 C18 1.1291 -3.4284 4.0474 C.3 1 ****1 -0.0396 23 C19 -3.3565 -5.0192 2.3984 C.3 1 ****1 -0.0396 24 H -1.7839 4.7899 -1.9675 H 1 ****1 0.0633 25 H 0.4923 4.0278 -1.6892 H 1 ****1 0.0639 26 H -3.1434 1.4040 0.1005 H 1 ****1 0.0640 27 H 3.1060 0.9645 1.1054 H 1 ****1 0.0379 28 H -2.5249 -0.4648 0.6492 H 1 ****1 0.1536 29 H 0.4645 -1.3153 2.5346 H 1 ****1 0.0639 30 H -1.0201 -5.0495 3.7539 H 1 ****1 0.0623 31 H -3.2337 -2.6661 1.0905 H 1 ****1 0.0639 32 H 4.9527 0.5153 -0.9720 H 1 ****1 0.0272 33 H 3.8702 0.4770 -2.0300 H 1 ****1 0.0272 34 H 4.2175 -1.5341 0.3898 H 1 ****1 0.0272 35 H 3.0090 -1.9247 -0.4338 H 1 ****1 0.0272 36 H 1.7631 -2.5709 3.9602 H 1 ****1 0.0278 37 H 1.6408 -4.2899 3.6721 H 1 ****1 0.0278 38 H 0.8776 -3.5829 5.0759 H 1 ****1 0.0278 39 H -3.0786 -5.8460 3.0183 H 1 ****1 0.0278 40 H -3.5137 -5.3614 1.3969 H 1 ****1 0.0278 41 H -4.2586 -4.5812 2.7714 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 19 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 22 1 21 16 17 ar 22 17 18 ar 23 17 23 1 24 18 13 ar 25 19 20 1 26 20 11 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 16 30 1 34 18 31 1 35 19 32 1 36 19 33 1 37 20 34 1 38 20 35 1 39 22 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 23 41 1 @MOLECULE DC-LH-0000585 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8162 3.1666 0.1207 C.ar 1 ****1 -0.0497 2 C2 -1.8844 3.7965 -0.7020 C.ar 1 ****1 -0.0568 3 C3 -0.6121 3.2512 -0.8646 C.ar 1 ****1 -0.0353 4 C4 -0.2366 2.0750 -0.2408 C.ar 1 ****1 0.0763 5 C5 -1.1583 1.4131 0.5875 C.ar 1 ****1 0.0407 6 C6 -2.4524 1.9755 0.7622 C.ar 1 ****1 -0.0463 7 N1 1.0050 1.6415 -0.4673 N.ar 1 ****1 -0.2316 8 C7 1.3846 0.5152 0.1303 C.ar 1 ****1 0.1348 9 N2 0.5721 -0.1811 0.9265 N.ar 1 ****1 -0.2163 10 C8 -0.6786 0.2298 1.1729 C.ar 1 ****1 0.1342 11 C9 2.7925 0.0055 -0.0507 C.3 1 ****1 0.0191 12 N3 -1.4631 -0.5025 2.1108 N.pl3 1 ****1 -0.2988 13 C10 -1.1120 -1.6691 2.8435 C.ar 1 ****1 0.0329 14 C11 0.1633 -2.2511 2.8023 C.ar 1 ****1 -0.0376 15 C12 0.5121 -3.3799 3.5493 C.ar 1 ****1 -0.0484 16 C13 -0.4240 -3.9187 4.4241 C.ar 1 ****1 -0.0558 17 C14 -1.7009 -3.3521 4.5272 C.ar 1 ****1 -0.0484 18 C15 -2.0275 -2.2229 3.7514 C.ar 1 ****1 -0.0376 19 C16 3.3082 -0.3217 -1.4305 C.3 1 ****1 -0.0427 20 C17 3.0445 -1.4316 -0.4583 C.3 1 ****1 -0.0427 21 C18 -4.2003 3.7251 0.2579 C.3 1 ****1 -0.0397 22 C19 1.8966 -3.9410 3.4286 C.3 1 ****1 -0.0396 23 C20 -2.6752 -3.9207 5.5180 C.3 1 ****1 -0.0396 24 H -2.1370 4.6689 -1.1921 H 1 ****1 0.0621 25 H 0.0691 3.7387 -1.4675 H 1 ****1 0.0639 26 H -3.1351 1.4984 1.3716 H 1 ****1 0.0628 27 H 3.1145 0.6321 0.7546 H 1 ****1 0.0379 28 H -2.3693 -0.1538 2.2730 H 1 ****1 0.1536 29 H 0.8781 -1.8259 2.1914 H 1 ****1 0.0639 30 H -0.1774 -4.7391 4.9997 H 1 ****1 0.0623 31 H -2.9604 -1.7934 3.8529 H 1 ****1 0.0639 32 H 4.3144 -0.0735 -1.6970 H 1 ****1 0.0272 33 H 2.9878 -0.1005 -2.4272 H 1 ****1 0.0272 34 H 3.8620 -1.9733 -0.0305 H 1 ****1 0.0272 35 H 2.4588 -2.3269 -0.4737 H 1 ****1 0.0272 36 H -4.2760 4.6327 -0.3037 H 1 ****1 0.0278 37 H -4.4033 3.9257 1.2891 H 1 ****1 0.0278 38 H -4.9097 3.0155 -0.1137 H 1 ****1 0.0278 39 H 2.4470 -3.3795 2.7029 H 1 ****1 0.0278 40 H 1.8411 -4.9642 3.1208 H 1 ****1 0.0278 41 H 2.3900 -3.8798 4.3761 H 1 ****1 0.0278 42 H -2.2384 -4.7699 6.0006 H 1 ****1 0.0278 43 H -3.5678 -4.2196 5.0092 H 1 ****1 0.0278 44 H -2.9137 -3.1778 6.2502 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 19 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 22 1 21 16 17 ar 22 17 18 ar 23 17 23 1 24 18 13 ar 25 19 20 1 26 20 11 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 16 30 1 34 18 31 1 35 19 32 1 36 19 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 23 44 1 @MOLECULE DC-LH-0000586 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9833 -1.0967 0.1309 C.ar 1 ****1 -0.0610 2 C2 -2.4794 -2.3023 -0.3237 C.ar 1 ****1 -0.0597 3 C3 -1.0958 -2.4835 -0.4125 C.ar 1 ****1 -0.0356 4 C4 -0.1988 -1.4629 -0.1151 C.ar 1 ****1 0.0763 5 C5 -0.6994 -0.2252 0.2829 C.ar 1 ****1 0.0405 6 C6 -2.1010 -0.0738 0.4671 C.ar 1 ****1 -0.0493 7 N1 1.1105 -1.7175 -0.2347 N.ar 1 ****1 -0.2316 8 C7 1.9832 -0.7318 0.0220 C.ar 1 ****1 0.1348 9 N2 1.5950 0.5218 0.3498 N.ar 1 ****1 -0.2163 10 C8 0.2705 0.7765 0.4582 C.ar 1 ****1 0.1342 11 C9 3.4539 -1.0521 -0.0884 C.3 1 ****1 0.0191 12 N3 -0.0453 2.1124 0.7873 N.pl3 1 ****1 -0.2988 13 C10 -1.0147 2.9720 0.2110 C.ar 1 ****1 0.0329 14 C11 -1.5483 2.7802 -1.0687 C.ar 1 ****1 -0.0376 15 C12 -2.4730 3.6858 -1.6123 C.ar 1 ****1 -0.0484 16 C13 -2.8098 4.8398 -0.8936 C.ar 1 ****1 -0.0558 17 C14 -2.2737 5.0652 0.3776 C.ar 1 ****1 -0.0484 18 C15 -1.3961 4.1170 0.9252 C.ar 1 ****1 -0.0376 19 C16 4.1999 -1.6096 1.1056 C.3 1 ****1 -0.0427 20 C17 4.5020 -0.2239 0.6188 C.3 1 ****1 -0.0427 21 C18 -3.0676 3.4513 -2.9698 C.3 1 ****1 -0.0396 22 C19 -2.5776 6.3219 1.1394 C.3 1 ****1 -0.0396 23 H -4.0020 -0.9573 0.2199 H 1 ****1 0.0618 24 H -3.1210 -3.0634 -0.5957 H 1 ****1 0.0618 25 H -0.7292 -3.4019 -0.7076 H 1 ****1 0.0639 26 H -2.4699 0.8081 0.8559 H 1 ****1 0.0625 27 H 3.2925 -1.3513 -1.1030 H 1 ****1 0.0379 28 H 0.4824 2.5027 1.5211 H 1 ****1 0.1536 29 H -1.2569 1.9593 -1.6220 H 1 ****1 0.0639 30 H -3.4584 5.5287 -1.3055 H 1 ****1 0.0623 31 H -1.0225 4.2658 1.8757 H 1 ****1 0.0639 32 H 4.9171 -2.3920 0.9700 H 1 ****1 0.0272 33 H 3.9127 -2.0346 2.0446 H 1 ****1 0.0272 34 H 5.4351 -0.0188 0.1369 H 1 ****1 0.0272 35 H 4.5194 0.7467 1.0687 H 1 ****1 0.0272 36 H -2.6999 2.5277 -3.3656 H 1 ****1 0.0278 37 H -2.7934 4.2535 -3.6227 H 1 ****1 0.0278 38 H -4.1336 3.4056 -2.8893 H 1 ****1 0.0278 39 H -3.2595 6.9242 0.5762 H 1 ****1 0.0278 40 H -1.6718 6.8672 1.3037 H 1 ****1 0.0278 41 H -3.0183 6.0702 2.0814 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 19 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 21 1 20 16 17 ar 21 17 18 ar 22 17 22 1 23 18 13 ar 24 19 20 1 25 20 11 1 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 11 27 1 31 12 28 1 32 14 29 1 33 16 30 1 34 18 31 1 35 19 32 1 36 19 33 1 37 20 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 @MOLECULE DC-LH-0000587 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6540 -2.7563 1.0643 C.ar 1 ****1 -0.0610 2 C2 -1.7789 -3.7808 0.7768 C.ar 1 ****1 -0.0597 3 C3 -0.4468 -3.4772 0.4718 C.ar 1 ****1 -0.0356 4 C4 -0.0124 -2.1529 0.3576 C.ar 1 ****1 0.0763 5 C5 -0.8883 -1.1083 0.5799 C.ar 1 ****1 0.0405 6 C6 -2.2010 -1.4310 1.0295 C.ar 1 ****1 -0.0493 7 N1 1.2735 -1.9556 0.0401 N.ar 1 ****1 -0.2316 8 C7 1.6992 -0.6895 -0.1043 C.ar 1 ****1 0.1348 9 N2 0.9003 0.3844 -0.0229 N.ar 1 ****1 -0.2163 10 C8 -0.3933 0.2019 0.3188 C.ar 1 ****1 0.1342 11 C9 3.1812 -0.4713 -0.3277 C.3 1 ****1 0.0191 12 N3 -1.2913 1.3058 0.2905 N.pl3 1 ****1 -0.2989 13 C10 -1.2675 2.5572 -0.3704 C.ar 1 ****1 0.0324 14 C11 -2.4116 3.3788 -0.3310 C.ar 1 ****1 -0.0400 15 C12 -2.5158 4.5503 -1.1072 C.ar 1 ****1 -0.0484 16 C13 -1.5015 4.8955 -2.0070 C.ar 1 ****1 0.0549 17 C14 -0.3686 4.0769 -2.0614 C.ar 1 ****1 -0.0484 18 C15 -0.2263 2.9746 -1.2029 C.ar 1 ****1 -0.0400 19 C16 3.7482 -0.4360 -1.7255 C.3 1 ****1 -0.0427 20 C17 4.0539 -1.6015 -0.8345 C.3 1 ****1 -0.0427 21 C18 -1.5484 6.1426 -2.8586 C.3 1 ****1 0.4174 22 F1 -2.6112 6.9531 -2.5953 F 1 ****1 -0.1659 23 F2 -0.4405 6.9182 -2.6803 F 1 ****1 -0.1659 24 F3 -1.6009 5.8796 -4.1946 F 1 ****1 -0.1659 25 H -3.6362 -2.9636 1.3037 H 1 ****1 0.0618 26 H -2.1017 -4.7609 0.7861 H 1 ****1 0.0618 27 H 0.2274 -4.2453 0.3285 H 1 ****1 0.0639 28 H -2.8310 -0.6731 1.3357 H 1 ****1 0.0625 29 H 3.2015 0.1859 0.5164 H 1 ****1 0.0379 30 H -2.0940 1.1713 0.8445 H 1 ****1 0.1536 31 H -3.1966 3.1148 0.2847 H 1 ****1 0.0636 32 H -3.3450 5.1572 -1.0114 H 1 ****1 0.0624 33 H 0.3759 4.2866 -2.7445 H 1 ****1 0.0624 34 H 0.6686 2.4609 -1.1866 H 1 ****1 0.0636 35 H 4.5189 0.2645 -1.9712 H 1 ****1 0.0272 36 H 3.3322 -0.3248 -2.7050 H 1 ****1 0.0272 37 H 5.0415 -1.7312 -0.4435 H 1 ****1 0.0272 38 H 3.9457 -2.6630 -0.9142 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 8 9 ar 10 8 11 1 11 9 10 ar 12 10 5 ar 13 10 12 1 14 11 19 1 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 21 1 21 17 18 ar 22 18 13 ar 23 19 20 1 24 20 11 1 25 21 22 1 26 21 23 1 27 21 24 1 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 11 29 1 33 12 30 1 34 14 31 1 35 15 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 19 36 1 40 20 37 1 41 20 38 1 @MOLECULE DC-LH-0000588 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6418 -0.2216 0.4127 C.ar 1 ****1 0.0418 2 C2 -2.5065 1.0946 0.0054 C.ar 1 ****1 -0.0413 3 C3 -1.2273 1.6283 -0.1768 C.ar 1 ****1 -0.0342 4 C4 -0.0811 0.8559 -0.0055 C.ar 1 ****1 0.0764 5 C5 -0.2138 -0.4858 0.3426 C.ar 1 ****1 0.0418 6 C6 -1.5100 -1.0077 0.6109 C.ar 1 ****1 -0.0309 7 N1 1.1053 1.4471 -0.1803 N.ar 1 ****1 -0.2316 8 C7 2.2176 0.7106 -0.0144 C.ar 1 ****1 0.1348 9 N2 2.1935 -0.6099 0.2475 N.ar 1 ****1 -0.2163 10 C8 0.9920 -1.2088 0.3943 C.ar 1 ****1 0.1342 11 C9 3.5457 1.4269 -0.0719 C.3 1 ****1 0.0191 12 N3 1.0481 -2.6008 0.6356 N.pl3 1 ****1 -0.2989 13 C10 0.3014 -3.6239 -0.0005 C.ar 1 ****1 0.0324 14 C11 0.1025 -4.8308 0.6822 C.ar 1 ****1 -0.0400 15 C12 -0.6301 -5.8743 0.1058 C.ar 1 ****1 -0.0484 16 C13 -1.1962 -5.7286 -1.1666 C.ar 1 ****1 0.0549 17 C14 -0.9409 -4.5479 -1.8805 C.ar 1 ****1 -0.0484 18 C15 -0.1796 -3.5170 -1.3103 C.ar 1 ****1 -0.0400 19 C16 3.9523 2.1731 -1.3238 C.3 1 ****1 -0.0427 20 C17 4.6751 0.9180 -0.9357 C.3 1 ****1 -0.0427 21 Cl1 -4.2048 -0.9004 0.6391 Cl 1 ****1 -0.0835 22 C18 -2.1085 -6.7934 -1.7297 C.3 1 ****1 0.4174 23 F1 -2.2593 -7.8690 -0.9054 F 1 ****1 -0.1659 24 F2 -3.3678 -6.3239 -1.9542 F 1 ****1 -0.1659 25 F3 -1.6774 -7.2939 -2.9196 F 1 ****1 -0.1659 26 H -3.3423 1.6764 -0.1622 H 1 ****1 0.0633 27 H -1.1298 2.6200 -0.4451 H 1 ****1 0.0639 28 H -1.6118 -1.9754 0.9547 H 1 ****1 0.0640 29 H 3.4414 1.6693 0.9651 H 1 ****1 0.0379 30 H 1.6822 -2.8948 1.3289 H 1 ****1 0.1536 31 H 0.5027 -4.9523 1.6257 H 1 ****1 0.0636 32 H -0.7542 -6.7588 0.6228 H 1 ****1 0.0624 33 H -1.3170 -4.4369 -2.8350 H 1 ****1 0.0624 34 H 0.0279 -2.6703 -1.8627 H 1 ****1 0.0636 35 H 4.4450 3.1196 -1.2456 H 1 ****1 0.0272 36 H 3.4419 2.5105 -2.2016 H 1 ****1 0.0272 37 H 5.6835 0.9702 -0.5817 H 1 ****1 0.0272 38 H 4.8930 -0.0089 -1.4239 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 19 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 22 1 22 17 18 ar 23 18 13 ar 24 19 20 1 25 20 11 1 26 22 23 1 27 22 24 1 28 22 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 11 29 1 33 12 30 1 34 14 31 1 35 15 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 19 36 1 40 20 37 1 41 20 38 1 @MOLECULE DC-LH-0000589 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1229 1.9390 0.2576 C.ar 1 ****1 -0.0497 2 C2 -2.4788 2.7043 -0.7120 C.ar 1 ****1 -0.0568 3 C3 -1.1112 2.5336 -0.9441 C.ar 1 ****1 -0.0353 4 C4 -0.3566 1.5996 -0.2479 C.ar 1 ****1 0.0763 5 C5 -0.9923 0.8018 0.7069 C.ar 1 ****1 0.0407 6 C6 -2.3774 0.9859 0.9580 C.ar 1 ****1 -0.0463 7 N1 0.9443 1.5021 -0.5198 N.ar 1 ****1 -0.2316 8 C7 1.6781 0.6104 0.1683 C.ar 1 ****1 0.1348 9 N2 1.1553 -0.2106 1.0949 N.ar 1 ****1 -0.2163 10 C8 -0.1625 -0.1274 1.3562 C.ar 1 ****1 0.1342 11 C9 3.1597 0.5140 -0.1149 C.3 1 ****1 0.0191 12 N3 -0.7439 -1.0106 2.3082 N.pl3 1 ****1 -0.2989 13 C10 -0.1032 -1.7731 3.3070 C.ar 1 ****1 0.0324 14 C11 1.1029 -1.3777 3.8947 C.ar 1 ****1 -0.0400 15 C12 1.6682 -2.1008 4.9503 C.ar 1 ****1 -0.0484 16 C13 1.0225 -3.2299 5.4667 C.ar 1 ****1 0.0549 17 C14 -0.1977 -3.6213 4.8992 C.ar 1 ****1 -0.0484 18 C15 -0.7566 -2.8936 3.8415 C.ar 1 ****1 -0.0400 19 C16 4.1381 1.3154 0.7156 C.3 1 ****1 -0.0427 20 C17 3.9133 1.6783 -0.7216 C.3 1 ****1 -0.0427 21 C18 -4.5939 2.0879 0.5031 C.3 1 ****1 -0.0397 22 C19 1.6068 -4.0016 6.6232 C.3 1 ****1 0.4174 23 F1 2.7843 -3.4925 7.0825 F 1 ****1 -0.1659 24 F2 0.7722 -4.0344 7.6999 F 1 ****1 -0.1659 25 F3 1.8604 -5.3025 6.3095 F 1 ****1 -0.1659 26 H -3.0119 3.3980 -1.2594 H 1 ****1 0.0621 27 H -0.6479 3.1204 -1.6554 H 1 ****1 0.0639 28 H -2.8434 0.4045 1.6719 H 1 ****1 0.0628 29 H 3.0353 -0.5180 -0.3690 H 1 ****1 0.0379 30 H -1.7232 -1.1016 2.2638 H 1 ****1 0.1536 31 H 1.5851 -0.5359 3.5426 H 1 ****1 0.0636 32 H 2.5697 -1.7988 5.3519 H 1 ****1 0.0624 33 H -0.6883 -4.4527 5.2639 H 1 ****1 0.0624 34 H -1.6647 -3.1866 3.4484 H 1 ****1 0.0636 35 H 5.0668 0.8777 1.0169 H 1 ****1 0.0272 36 H 4.0840 1.8435 1.6446 H 1 ****1 0.0272 37 H 4.6816 1.4990 -1.4444 H 1 ****1 0.0272 38 H 3.6327 2.5715 -1.2398 H 1 ****1 0.0272 39 H -4.9834 2.8630 -0.1233 H 1 ****1 0.0278 40 H -4.7604 2.3413 1.5293 H 1 ****1 0.0278 41 H -5.0882 1.1658 0.2787 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 21 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 19 1 16 12 13 1 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 16 22 1 22 17 18 ar 23 18 13 ar 24 19 20 1 25 20 11 1 26 22 23 1 27 22 24 1 28 22 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 11 29 1 33 12 30 1 34 14 31 1 35 15 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE DC-LH-0000590 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4363 -0.6997 -0.0227 C.ar 1 ****1 0.0418 2 C2 -2.4364 0.6801 -0.2329 C.ar 1 ****1 -0.0413 3 C3 -1.2251 1.3759 -0.3003 C.ar 1 ****1 -0.0341 4 C4 -0.0117 0.7002 -0.1584 C.ar 1 ****1 0.0782 5 C5 -0.0360 -0.6835 0.0525 C.ar 1 ****1 0.0661 6 C6 -1.2384 -1.3927 0.1216 C.ar 1 ****1 -0.0290 7 N1 1.1848 1.4323 -0.2307 N.ar 1 ****1 -0.2334 8 C7 2.2887 0.7796 -0.0869 C.ar 1 ****1 0.1135 9 N2 2.3667 -0.5688 0.1170 N.ar 1 ****1 -0.3101 10 C8 1.2591 -1.3704 0.2012 C.ar 1 ****1 0.2593 11 C9 3.5701 1.5098 -0.1588 C.3 1 ****1 0.0172 12 Cl1 -3.9300 -1.5486 0.0590 Cl 1 ****1 -0.0835 13 O1 1.3379 -2.5780 0.3884 O.2 1 ****1 -0.2672 14 C10 4.5373 1.4742 1.0023 C.3 1 ****1 -0.0427 15 C11 3.7933 2.7381 0.6917 C.3 1 ****1 -0.0427 16 H -3.3295 1.1864 -0.3384 H 1 ****1 0.0633 17 H -1.2283 2.3961 -0.4561 H 1 ****1 0.0639 18 H -1.2378 -2.4130 0.2769 H 1 ****1 0.0640 19 H 3.2559 -0.9817 0.2072 H 1 ****1 0.1701 20 H 3.6308 1.2864 -1.2035 H 1 ****1 0.0379 21 H 5.5899 1.4150 0.8194 H 1 ****1 0.0272 22 H 4.6528 0.8596 1.8706 H 1 ****1 0.0272 23 H 4.3157 3.5800 0.2876 H 1 ****1 0.0272 24 H 3.1592 3.3969 1.2475 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 1 12 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 13 2 15 11 14 1 16 14 15 1 17 15 11 1 18 2 16 1 19 3 17 1 20 6 18 1 21 9 19 1 22 11 20 1 23 14 21 1 24 14 22 1 25 15 23 1 26 15 24 1 @MOLECULE DC-LH-0000591 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4297 -0.7188 -0.0341 C.ar 1 ****1 -0.0496 2 C2 -2.4193 0.6714 -0.2087 C.ar 1 ****1 -0.0568 3 C3 -1.2097 1.3726 -0.2733 C.ar 1 ****1 -0.0353 4 C4 0.0079 0.7024 -0.1546 C.ar 1 ****1 0.0782 5 C5 -0.0098 -0.6826 0.0340 C.ar 1 ****1 0.0649 6 C6 -1.2118 -1.3958 0.0989 C.ar 1 ****1 -0.0444 7 N1 1.2015 1.4425 -0.2231 N.ar 1 ****1 -0.2334 8 C7 2.3081 0.7913 -0.0946 C.ar 1 ****1 0.1135 9 N2 2.3931 -0.5593 0.0897 N.ar 1 ****1 -0.3101 10 C8 1.2890 -1.3672 0.1676 C.ar 1 ****1 0.2592 11 C9 3.5866 1.5272 -0.1633 C.3 1 ****1 0.0172 12 C10 -3.7245 -1.4700 0.0650 C.3 1 ****1 -0.0397 13 O1 1.3777 -2.5771 0.3377 O.2 1 ****1 -0.2672 14 C11 4.5566 1.4850 0.9955 C.3 1 ****1 -0.0427 15 C12 3.8075 2.7490 0.6973 C.3 1 ****1 -0.0427 16 H -3.3118 1.1831 -0.2903 H 1 ****1 0.0621 17 H -1.2188 2.3954 -0.4103 H 1 ****1 0.0639 18 H -1.2005 -2.4175 0.2442 H 1 ****1 0.0628 19 H 3.2845 -0.9695 0.1699 H 1 ****1 0.1701 20 H 3.6456 1.3133 -1.2100 H 1 ****1 0.0379 21 H -4.5415 -0.7907 -0.0609 H 1 ****1 0.0278 22 H -3.7935 -1.9367 1.0255 H 1 ****1 0.0278 23 H -3.7619 -2.2185 -0.6987 H 1 ****1 0.0278 24 H 5.6089 1.4310 0.8098 H 1 ****1 0.0272 25 H 4.6760 0.8635 1.8582 H 1 ****1 0.0272 26 H 4.3262 3.5961 0.2993 H 1 ****1 0.0272 27 H 3.1725 3.4009 1.2600 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 1 12 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 13 2 15 11 14 1 16 14 15 1 17 15 11 1 18 2 16 1 19 3 17 1 20 6 18 1 21 9 19 1 22 11 20 1 23 12 21 1 24 12 22 1 25 12 23 1 26 14 24 1 27 14 25 1 28 15 26 1 29 15 27 1 @MOLECULE DC-LH-0000592 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4371 -0.7002 -0.0221 C.ar 1 ****1 0.0187 2 C2 -2.4379 0.6795 -0.2327 C.ar 1 ****1 -0.0457 3 C3 -1.2262 1.3745 -0.3004 C.ar 1 ****1 -0.0345 4 C4 -0.0124 0.6993 -0.1584 C.ar 1 ****1 0.0782 5 C5 -0.0364 -0.6842 0.0528 C.ar 1 ****1 0.0657 6 C6 -1.2389 -1.3937 0.1223 C.ar 1 ****1 -0.0334 7 N1 1.1840 1.4320 -0.2312 N.ar 1 ****1 -0.2334 8 C7 2.2880 0.7794 -0.0873 C.ar 1 ****1 0.1135 9 N2 2.3664 -0.5689 0.1169 N.ar 1 ****1 -0.3101 10 C8 1.2590 -1.3709 0.2015 C.ar 1 ****1 0.2593 11 C9 3.5692 1.5099 -0.1598 C.3 1 ****1 0.0172 12 Br1 -4.0779 -1.6339 0.0682 Br 1 ****1 -0.0503 13 O1 1.3391 -2.5785 0.3890 O.2 1 ****1 -0.2672 14 C10 4.5367 1.4748 1.0012 C.3 1 ****1 -0.0427 15 C11 3.7923 2.7384 0.6905 C.3 1 ****1 -0.0427 16 H -3.3310 1.1858 -0.3383 H 1 ****1 0.0629 17 H -1.2292 2.3946 -0.4564 H 1 ****1 0.0639 18 H -1.2382 -2.4139 0.2779 H 1 ****1 0.0637 19 H 3.2558 -0.9814 0.2071 H 1 ****1 0.1701 20 H 3.6297 1.2863 -1.2044 H 1 ****1 0.0379 21 H 5.5893 1.4158 0.8181 H 1 ****1 0.0272 22 H 4.6526 0.8604 1.8696 H 1 ****1 0.0272 23 H 4.3143 3.5804 0.2861 H 1 ****1 0.0272 24 H 3.1582 3.3972 1.2463 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 1 12 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 13 2 15 11 14 1 16 14 15 1 17 15 11 1 18 2 16 1 19 3 17 1 20 6 18 1 21 9 19 1 22 11 20 1 23 14 21 1 24 14 22 1 25 15 23 1 26 15 24 1 @MOLECULE DC-LH-0000593 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4440 -0.6910 -0.0248 C.ar 1 ****1 -0.0256 2 C2 -2.4360 0.6869 -0.2347 C.ar 1 ****1 -0.0570 3 C3 -1.2200 1.3718 -0.3002 C.ar 1 ****1 -0.0353 4 C4 -0.0072 0.6899 -0.1569 C.ar 1 ****1 0.0809 5 C5 -0.0284 -0.6938 0.0543 C.ar 1 ****1 0.0997 6 C6 -1.2400 -1.3771 0.1190 C.ar 1 ****1 0.1377 7 N1 1.1871 1.4283 -0.2302 N.ar 1 ****1 -0.2333 8 C7 2.2932 0.7803 -0.0866 C.ar 1 ****1 0.1135 9 N2 2.3732 -0.5669 0.1175 N.ar 1 ****1 -0.3101 10 C8 1.2683 -1.3764 0.2029 C.ar 1 ****1 0.2620 11 C9 3.5724 1.5139 -0.1590 C.3 1 ****1 0.0172 12 O1 1.3808 -2.5804 0.3908 O.2 1 ****1 -0.2671 13 C10 4.5390 1.4824 1.0027 C.3 1 ****1 -0.0427 14 C11 3.7920 2.7440 0.6899 C.3 1 ****1 -0.0427 15 F1 -1.2884 -2.7010 0.3197 F 1 ****1 -0.2046 16 H -3.3395 -1.2016 0.0240 H 1 ****1 0.0646 17 H -3.3253 1.1995 -0.3414 H 1 ****1 0.0619 18 H -1.2166 2.3920 -0.4560 H 1 ****1 0.0639 19 H 3.2640 -0.9764 0.2077 H 1 ****1 0.1701 20 H 3.6341 1.2895 -1.2034 H 1 ****1 0.0379 21 H 5.5919 1.4255 0.8205 H 1 ****1 0.0272 22 H 4.6555 0.8693 1.8720 H 1 ****1 0.0272 23 H 4.3126 3.5866 0.2849 H 1 ****1 0.0272 24 H 3.1560 3.4020 1.2444 H 1 ****1 0.0272 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 6 15 1 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 2 15 11 13 1 16 13 14 1 17 14 11 1 18 1 16 1 19 2 17 1 20 3 18 1 21 9 19 1 22 11 20 1 23 13 21 1 24 13 22 1 25 14 23 1 26 14 24 1 @MOLECULE DC-LH-0000594 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2502 -0.3874 0.2599 C.ar 1 ****1 0.0418 2 C2 -2.0593 0.9892 0.1337 C.ar 1 ****1 -0.0413 3 C3 -0.7694 1.5012 -0.0414 C.ar 1 ****1 -0.0341 4 C4 0.3325 0.6448 -0.0904 C.ar 1 ****1 0.0798 5 C5 0.1159 -0.7282 0.0391 C.ar 1 ****1 0.0662 6 C6 -1.1659 -1.2576 0.2131 C.ar 1 ****1 -0.0290 7 N1 1.6106 1.1947 -0.2667 N.ar 1 ****1 -0.2157 8 C7 2.6422 0.4069 -0.2891 C.ar 1 ****1 0.1989 9 N2 2.4974 -0.9508 -0.1647 N.ar 1 ****1 -0.2945 10 C8 1.2971 -1.5976 -0.0231 C.ar 1 ****1 0.2604 11 N3 3.9299 0.8778 -0.4596 N.pl3 1 ****1 -0.2967 12 O1 1.2116 -2.8179 0.0424 O.2 1 ****1 -0.2671 13 C9 4.9961 0.4739 0.4839 C.3 1 ****1 0.0383 14 C10 5.0068 1.4202 1.6955 C.3 1 ****1 0.0635 15 O2 5.2003 2.7845 1.2865 O.3 1 ****1 -0.3767 16 C11 4.1529 3.1948 0.3875 C.3 1 ****1 0.0635 17 C12 4.1125 2.2949 -0.8563 C.3 1 ****1 0.0383 18 Cl1 -3.8387 -1.0109 0.4747 Cl 1 ****1 -0.0835 19 H -2.8686 1.6286 0.1695 H 1 ****1 0.0633 20 H -0.6311 2.5196 -0.1351 H 1 ****1 0.0639 21 H -1.3055 -2.2760 0.3052 H 1 ****1 0.0640 22 H 3.3140 -1.5006 -0.1779 H 1 ****1 0.1716 23 H 5.9439 0.5196 -0.0106 H 1 ****1 0.0487 24 H 4.8113 -0.5255 0.8184 H 1 ****1 0.0487 25 H 5.8019 1.1367 2.3531 H 1 ****1 0.0575 26 H 4.0622 1.3457 2.1926 H 1 ****1 0.0575 27 H 4.3290 4.2053 0.0829 H 1 ****1 0.0575 28 H 3.2153 3.1151 0.8969 H 1 ****1 0.0575 29 H 5.0317 2.3953 -1.3947 H 1 ****1 0.0487 30 H 3.2915 2.5921 -1.4747 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 1 18 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 2 15 11 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 11 1 21 2 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 16 27 1 30 16 28 1 31 17 29 1 32 17 30 1 @MOLECULE DC-LH-0000595 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2407 -0.5343 0.1330 C.ar 1 ****1 -0.0496 2 C2 -2.0633 0.8542 0.0729 C.ar 1 ****1 -0.0568 3 C3 -0.7832 1.4035 -0.0647 C.ar 1 ****1 -0.0352 4 C4 0.3412 0.5802 -0.1326 C.ar 1 ****1 0.0797 5 C5 0.1577 -0.7996 -0.0558 C.ar 1 ****1 0.0650 6 C6 -1.1154 -1.3644 0.0798 C.ar 1 ****1 -0.0444 7 N1 1.6082 1.1696 -0.2691 N.ar 1 ****1 -0.2157 8 C7 2.6590 0.4083 -0.3011 C.ar 1 ****1 0.1989 9 N2 2.5476 -0.9560 -0.2257 N.ar 1 ****1 -0.2945 10 C8 1.3619 -1.6376 -0.1268 C.ar 1 ****1 0.2604 11 N3 3.9376 0.9164 -0.4329 N.pl3 1 ****1 -0.2967 12 O1 1.3107 -2.8619 -0.1039 O.2 1 ****1 -0.2671 13 C9 4.9927 0.5132 0.5231 C.3 1 ****1 0.0383 14 C10 4.9509 1.4234 1.7614 C.3 1 ****1 0.0635 15 O2 5.1176 2.8036 1.3963 O.3 1 ****1 -0.3767 16 C11 4.0786 3.2125 0.4868 C.3 1 ****1 0.0635 17 C12 4.0890 2.3491 -0.7833 C.3 1 ****1 0.0383 18 C13 -3.6088 -1.1223 0.3134 C.3 1 ****1 -0.0397 19 H -2.8837 1.4775 0.1306 H 1 ****1 0.0621 20 H -0.6700 2.4279 -0.1165 H 1 ****1 0.0639 21 H -1.2239 -2.3889 0.1402 H 1 ****1 0.0628 22 H 3.3783 -1.4841 -0.2438 H 1 ****1 0.1716 23 H 5.9497 0.5983 0.0522 H 1 ****1 0.0487 24 H 4.8271 -0.5000 0.8244 H 1 ****1 0.0487 25 H 5.7380 1.1411 2.4290 H 1 ****1 0.0575 26 H 3.9975 1.3101 2.2339 H 1 ****1 0.0575 27 H 4.2334 4.2359 0.2157 H 1 ****1 0.0575 28 H 3.1330 3.0928 0.9730 H 1 ****1 0.0575 29 H 5.0161 2.4905 -1.2985 H 1 ****1 0.0487 30 H 3.2728 2.6423 -1.4100 H 1 ****1 0.0487 31 H -4.3353 -0.3369 0.3297 H 1 ****1 0.0278 32 H -3.6462 -1.6619 1.2366 H 1 ****1 0.0278 33 H -3.8209 -1.7875 -0.4974 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 18 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 2 15 11 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 11 1 21 2 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 13 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 16 27 1 30 16 28 1 31 17 29 1 32 17 30 1 33 18 31 1 34 18 32 1 35 18 33 1 @MOLECULE DC-LH-0000596 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2092 2.2828 -0.5304 C.ar 1 ****1 0.0418 2 C2 -2.4242 3.2991 -1.0351 C.ar 1 ****1 -0.0413 3 C3 -1.0285 3.1713 -1.0074 C.ar 1 ****1 -0.0341 4 C4 -0.4058 2.0240 -0.5146 C.ar 1 ****1 0.0780 5 C5 -1.1872 1.0012 -0.0166 C.ar 1 ****1 0.0419 6 C6 -2.6024 1.1652 0.0218 C.ar 1 ****1 -0.0309 7 N1 0.9354 1.9822 -0.5233 N.ar 1 ****1 -0.2142 8 C7 1.5520 0.9055 -0.0161 C.ar 1 ****1 0.2202 9 N2 0.8759 -0.1314 0.5053 N.ar 1 ****1 -0.1986 10 C8 -0.4818 -0.1083 0.4803 C.ar 1 ****1 0.1358 11 N3 2.9598 0.9007 -0.0122 N.pl3 1 ****1 -0.2952 12 N4 -1.1330 -1.2275 1.0423 N.pl3 1 ****1 -0.2988 13 C9 3.5417 -0.4471 -0.1184 C.3 1 ****1 0.0384 14 C10 5.0804 -0.3790 -0.1088 C.3 1 ****1 0.0635 15 O1 5.5822 0.5098 -1.1182 O.3 1 ****1 -0.3767 16 C11 5.0899 1.8361 -0.8796 C.3 1 ****1 0.0635 17 C12 3.5547 1.8836 -0.9400 C.3 1 ****1 0.0384 18 Cl1 -4.9217 2.3808 -0.5867 Cl 1 ****1 -0.0835 19 C13 -2.1817 -2.0521 0.5663 C.ar 1 ****1 0.0326 20 C14 -2.8823 -1.8160 -0.6286 C.ar 1 ****1 -0.0378 21 C15 -4.0686 -2.4938 -0.9305 C.ar 1 ****1 -0.0247 22 C16 -4.5135 -3.4951 -0.0844 C.ar 1 ****1 0.1235 23 C17 -3.7989 -3.8192 1.0601 C.ar 1 ****1 -0.0247 24 C18 -2.6527 -3.0858 1.3941 C.ar 1 ****1 -0.0378 25 F1 -5.6373 -4.1608 -0.3797 F 1 ****1 -0.2055 26 H -2.8611 4.1466 -1.4299 H 1 ****1 0.0633 27 H -0.4461 3.9464 -1.3608 H 1 ****1 0.0639 28 H -3.1852 0.4399 0.4681 H 1 ****1 0.0640 29 H -0.7951 -1.4826 1.9312 H 1 ****1 0.1536 30 H 3.2159 -0.8991 -1.0319 H 1 ****1 0.0487 31 H 3.2182 -1.0281 0.7199 H 1 ****1 0.0487 32 H 5.4713 -1.3593 -0.2854 H 1 ****1 0.0575 33 H 5.3903 -0.0068 0.8453 H 1 ****1 0.0575 34 H 5.4881 2.4944 -1.6233 H 1 ****1 0.0575 35 H 5.3979 2.1388 0.0994 H 1 ****1 0.0575 36 H 3.2364 1.6613 -1.9371 H 1 ****1 0.0487 37 H 3.2316 2.8627 -0.6539 H 1 ****1 0.0487 38 H -2.5125 -1.1255 -1.3005 H 1 ****1 0.0637 39 H -4.6071 -2.2494 -1.7762 H 1 ****1 0.0647 40 H -4.1103 -4.5970 1.6626 H 1 ****1 0.0647 41 H -2.1447 -3.3087 2.2643 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 1 18 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 13 1 16 12 19 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 11 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 22 25 1 27 23 24 ar 28 24 19 ar 29 2 26 1 30 3 27 1 31 6 28 1 32 12 29 1 33 13 30 1 34 13 31 1 35 14 32 1 36 14 33 1 37 16 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 20 38 1 42 21 39 1 43 23 40 1 44 24 41 1 @MOLECULE DC-LH-0000597 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7047 0.1531 0.4290 C.ar 1 ****1 0.0418 2 C2 -2.4613 1.4495 -0.0021 C.ar 1 ****1 -0.0413 3 C3 -1.1446 1.8638 -0.2185 C.ar 1 ****1 -0.0341 4 C4 -0.0661 1.0084 -0.0269 C.ar 1 ****1 0.0780 5 C5 -0.3115 -0.3048 0.3784 C.ar 1 ****1 0.0419 6 C6 -1.6432 -0.7255 0.6252 C.ar 1 ****1 -0.0309 7 N1 1.1622 1.4844 -0.2237 N.ar 1 ****1 -0.2142 8 C7 2.2093 0.6741 -0.0236 C.ar 1 ****1 0.2202 9 N2 2.0686 -0.6072 0.3378 N.ar 1 ****1 -0.1986 10 C8 0.8330 -1.0959 0.5411 C.ar 1 ****1 0.1358 11 N3 3.4915 1.1865 -0.2291 N.pl3 1 ****1 -0.2952 12 N4 0.6859 -2.4649 0.8919 N.pl3 1 ****1 -0.2988 13 C9 3.6174 2.6133 0.1144 C.3 1 ****1 0.0384 14 C10 5.0301 3.1109 -0.2323 C.3 1 ****1 0.0635 15 O1 6.0448 2.3106 0.3965 O.3 1 ****1 -0.3767 16 C11 5.9288 0.9440 -0.0324 C.3 1 ****1 0.0635 17 C12 4.5622 0.3531 0.3397 C.3 1 ****1 0.0384 18 Cl1 -4.3171 -0.3645 0.7194 Cl 1 ****1 -0.0835 19 C13 1.6191 -3.2775 1.5775 C.ar 1 ****1 0.0335 20 C14 1.5824 -4.6715 1.4181 C.ar 1 ****1 -0.0251 21 C15 2.4141 -5.5105 2.1794 C.ar 1 ****1 0.0264 22 C16 3.2909 -4.9491 3.1131 C.ar 1 ****1 -0.0462 23 C17 3.3193 -3.5720 3.3019 C.ar 1 ****1 -0.0589 24 C18 2.4802 -2.7458 2.5486 C.ar 1 ****1 -0.0404 25 C19 2.3375 -6.9343 2.0513 C.1 1 ****1 -0.0696 26 C20 2.2805 -8.1325 1.9867 C.1 1 ****1 -0.1139 27 H -3.2453 2.1014 -0.1614 H 1 ****1 0.0633 28 H -0.9679 2.8319 -0.5293 H 1 ****1 0.0639 29 H -1.8260 -1.6872 0.9517 H 1 ****1 0.0640 30 H -0.1592 -2.8957 0.6285 H 1 ****1 0.1536 31 H 3.4425 2.7431 1.1620 H 1 ****1 0.0487 32 H 2.8984 3.1755 -0.4441 H 1 ****1 0.0487 33 H 5.1322 4.1232 0.0988 H 1 ****1 0.0575 34 H 5.1581 3.0394 -1.2922 H 1 ****1 0.0575 35 H 6.6973 0.3657 0.4366 H 1 ****1 0.0575 36 H 6.0284 0.9163 -1.0974 H 1 ****1 0.0575 37 H 4.4643 0.3260 1.4049 H 1 ****1 0.0487 38 H 4.4859 -0.6393 -0.0529 H 1 ****1 0.0487 39 H 0.9342 -5.0870 0.7309 H 1 ****1 0.0648 40 H 3.9176 -5.5577 3.6625 H 1 ****1 0.0630 41 H 3.9597 -3.1597 3.9982 H 1 ****1 0.0619 42 H 2.4945 -1.7266 2.7099 H 1 ****1 0.0636 43 H 2.2334 -9.1239 1.9332 H 1 ****1 0.1232 @BOND 1 1 2 ar 2 1 18 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 13 1 16 12 19 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 11 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 25 1 26 22 23 ar 27 23 24 ar 28 24 19 ar 29 25 26 3 30 2 27 1 31 3 28 1 32 6 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 20 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 26 43 1 @MOLECULE DC-LH-0000598 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7950 0.3307 0.4009 C.ar 1 ****1 -0.0497 2 C2 -2.4987 1.5911 -0.1140 C.ar 1 ****1 -0.0568 3 C3 -1.1698 1.9635 -0.3401 C.ar 1 ****1 -0.0353 4 C4 -0.1103 1.1040 -0.0855 C.ar 1 ****1 0.0779 5 C5 -0.3943 -0.1755 0.3946 C.ar 1 ****1 0.0408 6 C6 -1.7401 -0.5543 0.6456 C.ar 1 ****1 -0.0463 7 N1 1.1336 1.5417 -0.3071 N.ar 1 ****1 -0.2142 8 C7 2.1577 0.7164 -0.0630 C.ar 1 ****1 0.2202 9 N2 1.9753 -0.5315 0.3696 N.ar 1 ****1 -0.1986 10 C8 0.7303 -0.9771 0.6097 C.ar 1 ****1 0.1358 11 N3 3.4658 1.1600 -0.2841 N.pl3 1 ****1 -0.2952 12 N4 0.5782 -2.3107 1.0787 N.pl3 1 ****1 -0.2988 13 C9 3.6232 2.6091 -0.0960 C.3 1 ****1 0.0384 14 C10 5.0727 3.0273 -0.3855 C.3 1 ****1 0.0635 15 O1 6.0104 2.2747 0.4004 O.3 1 ****1 -0.3767 16 C11 5.8904 0.8769 0.0927 C.3 1 ****1 0.0635 17 C12 4.4839 0.3501 0.4094 C.3 1 ****1 0.0384 18 C13 -4.2145 -0.0882 0.6401 C.3 1 ****1 -0.0397 19 C14 1.5981 -3.0740 1.6975 C.ar 1 ****1 0.0335 20 C15 1.5968 -4.4710 1.5970 C.ar 1 ****1 -0.0251 21 C16 2.5839 -5.2306 2.2381 C.ar 1 ****1 0.0264 22 C17 3.5693 -4.6035 3.0027 C.ar 1 ****1 -0.0462 23 C18 3.5549 -3.2205 3.1491 C.ar 1 ****1 -0.0589 24 C19 2.5633 -2.4704 2.5191 C.ar 1 ****1 -0.0404 25 C20 2.5813 -6.6573 2.1172 C.1 1 ****1 -0.0696 26 C21 2.5783 -7.8526 2.0258 C.1 1 ****1 -0.1139 27 H -3.2620 2.2516 -0.3291 H 1 ****1 0.0621 28 H -0.9707 2.9070 -0.7077 H 1 ****1 0.0639 29 H -1.9425 -1.4968 1.0140 H 1 ****1 0.0628 30 H -0.3026 -2.7356 0.9647 H 1 ****1 0.1536 31 H 3.3771 2.8633 0.9138 H 1 ****1 0.0487 32 H 2.9705 3.1218 -0.7712 H 1 ****1 0.0487 33 H 5.1855 4.0668 -0.1584 H 1 ****1 0.0575 34 H 5.2746 2.8361 -1.4187 H 1 ****1 0.0575 35 H 6.6050 0.3307 0.6722 H 1 ****1 0.0575 36 H 6.0698 0.7470 -0.9541 H 1 ****1 0.0575 37 H 4.3170 0.4019 1.4651 H 1 ****1 0.0487 38 H 4.4087 -0.6637 0.0757 H 1 ****1 0.0487 39 H -4.8710 0.7209 0.3966 H 1 ****1 0.0278 40 H -4.3400 -0.3519 1.6695 H 1 ****1 0.0278 41 H -4.4457 -0.9325 0.0249 H 1 ****1 0.0278 42 H 0.8632 -4.9442 1.0466 H 1 ****1 0.0648 43 H 4.3062 -5.1646 3.4580 H 1 ****1 0.0630 44 H 4.2748 -2.7521 3.7212 H 1 ****1 0.0619 45 H 2.5381 -1.4484 2.6597 H 1 ****1 0.0636 46 H 2.5759 -8.8437 1.9500 H 1 ****1 0.1232 @BOND 1 1 2 ar 2 1 18 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 13 1 16 12 19 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 11 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 25 1 26 22 23 ar 27 23 24 ar 28 24 19 ar 29 25 26 3 30 2 27 1 31 3 28 1 32 6 29 1 33 12 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 18 40 1 44 18 41 1 45 20 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 26 46 1 @MOLECULE DC-LH-0000599 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1931 0.9320 -0.3954 C.ar 1 ****1 -0.0497 2 C2 -2.6235 2.1312 -0.8156 C.ar 1 ****1 -0.0568 3 C3 -1.2388 2.3109 -0.7452 C.ar 1 ****1 -0.0353 4 C4 -0.3926 1.3178 -0.2706 C.ar 1 ****1 0.0779 5 C5 -0.9441 0.1067 0.1392 C.ar 1 ****1 0.0408 6 C6 -2.3510 -0.0780 0.0803 C.ar 1 ****1 -0.0463 7 N1 0.9167 1.5690 -0.2252 N.ar 1 ****1 -0.2142 8 C7 1.7380 0.6276 0.2558 C.ar 1 ****1 0.2202 9 N2 1.2994 -0.5703 0.6616 N.ar 1 ****1 -0.1986 10 C8 -0.0170 -0.8405 0.5975 C.ar 1 ****1 0.1358 11 N3 3.1102 0.9028 0.3140 N.pl3 1 ****1 -0.2952 12 N4 -0.4847 -2.1295 0.9800 N.pl3 1 ****1 -0.2987 13 C9 3.4107 2.3437 0.3498 C.3 1 ****1 0.0384 14 C10 4.9281 2.5709 0.3926 C.3 1 ****1 0.0635 15 O1 5.5335 1.8727 1.4913 O.3 1 ****1 -0.3767 16 C11 5.3052 0.4608 1.3575 C.3 1 ****1 0.0635 17 C12 3.8070 0.1233 1.3503 C.3 1 ****1 0.0384 18 C13 -4.6728 0.7054 -0.4699 C.3 1 ****1 -0.0397 19 C14 0.1965 -3.1116 1.7330 C.ar 1 ****1 0.0351 20 C15 1.1242 -2.7825 2.7266 C.ar 1 ****1 -0.0052 21 C16 1.7179 -3.7791 3.4951 C.ar 1 ****1 0.1252 22 C17 1.3873 -5.1162 3.3188 C.ar 1 ****1 -0.0263 23 C18 0.4411 -5.4618 2.3591 C.ar 1 ****1 -0.0573 24 C19 -0.1579 -4.4637 1.5817 C.ar 1 ****1 -0.0403 25 F1 2.6185 -3.4421 4.4283 F 1 ****1 -0.2054 26 H -3.2239 2.8877 -1.1793 H 1 ****1 0.0621 27 H -0.8337 3.2082 -1.0550 H 1 ****1 0.0639 28 H -2.7588 -0.9727 0.3938 H 1 ****1 0.0628 29 H -1.3934 -2.3652 0.6837 H 1 ****1 0.1536 30 H 2.9644 2.7757 1.2212 H 1 ****1 0.0487 31 H 3.0146 2.8038 -0.5313 H 1 ****1 0.0487 32 H 5.1201 3.6182 0.4979 H 1 ****1 0.0575 33 H 5.3496 2.1961 -0.5167 H 1 ****1 0.0575 34 H 5.7701 -0.0445 2.1782 H 1 ****1 0.0575 35 H 5.7221 0.1435 0.4245 H 1 ****1 0.0575 36 H 3.3886 0.3557 2.3072 H 1 ****1 0.0487 37 H 3.6871 -0.9190 1.1399 H 1 ****1 0.0487 38 H -5.1489 1.5827 -0.8554 H 1 ****1 0.0278 39 H -5.0511 0.4950 0.5086 H 1 ****1 0.0278 40 H -4.8747 -0.1231 -1.1162 H 1 ****1 0.0278 41 H 1.3700 -1.7937 2.8909 H 1 ****1 0.0665 42 H 1.8384 -5.8453 3.8932 H 1 ****1 0.0646 43 H 0.1816 -6.4510 2.2208 H 1 ****1 0.0619 44 H -0.8728 -4.7251 0.8848 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 18 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 13 1 16 12 19 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 11 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 25 1 26 22 23 ar 27 23 24 ar 28 24 19 ar 29 2 26 1 30 3 27 1 31 6 28 1 32 12 29 1 33 13 30 1 34 13 31 1 35 14 32 1 36 14 33 1 37 16 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 18 40 1 44 20 41 1 45 22 42 1 46 23 43 1 47 24 44 1 @MOLECULE DC-LH-0000600 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0569 0.4738 0.2338 C.ar 1 ****1 -0.0497 2 C2 -2.7025 1.6915 -0.3363 C.ar 1 ****1 -0.0568 3 C3 -1.3528 2.0124 -0.5062 C.ar 1 ****1 -0.0353 4 C4 -0.3307 1.1578 -0.1106 C.ar 1 ****1 0.0779 5 C5 -0.6639 -0.0714 0.4596 C.ar 1 ****1 0.0408 6 C6 -2.0373 -0.4122 0.5867 C.ar 1 ****1 -0.0463 7 N1 0.9287 1.5462 -0.3029 N.ar 1 ****1 -0.2142 8 C7 1.9302 0.7324 0.0567 C.ar 1 ****1 0.2202 9 N2 1.7133 -0.4715 0.6137 N.ar 1 ****1 -0.1986 10 C8 0.4392 -0.8606 0.8307 C.ar 1 ****1 0.1358 11 N3 3.2417 1.1599 -0.1857 N.pl3 1 ****1 -0.2952 12 N4 0.2985 -2.1483 1.4032 N.pl3 1 ****1 -0.2988 13 C9 3.3688 2.6278 -0.2590 C.3 1 ****1 0.0384 14 C10 4.8176 3.0330 -0.5669 C.3 1 ****1 0.0635 15 O1 5.7361 2.4560 0.3731 O.3 1 ****1 -0.3767 16 C11 5.6583 1.0236 0.3084 C.3 1 ****1 0.0635 17 C12 4.2516 0.5131 0.6639 C.3 1 ****1 0.0384 18 C13 -4.4924 0.0879 0.4205 C.3 1 ****1 -0.0397 19 C14 -0.5768 -2.5683 2.4284 C.ar 1 ****1 0.0329 20 C15 -1.0153 -3.9009 2.4339 C.ar 1 ****1 -0.0289 21 C16 -1.9465 -4.3590 3.3831 C.ar 1 ****1 0.0566 22 C17 -2.4096 -3.4684 4.3621 C.ar 1 ****1 -0.0500 23 C18 -1.9339 -2.1591 4.4039 C.ar 1 ****1 -0.0595 24 C19 -1.0105 -1.7180 3.4527 C.ar 1 ****1 -0.0405 25 C20 -2.4694 -5.7738 3.3514 C.3 1 ****1 0.4175 26 F1 -1.9500 -6.5291 2.3443 F 1 ****1 -0.1659 27 F2 -2.2035 -6.4527 4.5020 F 1 ****1 -0.1659 28 F3 -3.8221 -5.8243 3.1946 F 1 ****1 -0.1659 29 H -3.4339 2.3563 -0.6332 H 1 ****1 0.0621 30 H -1.1066 2.9156 -0.9406 H 1 ****1 0.0639 31 H -2.2892 -1.3442 0.9514 H 1 ****1 0.0628 32 H 0.8907 -2.8443 1.0370 H 1 ****1 0.1536 33 H 3.0769 3.0528 0.6786 H 1 ****1 0.0487 34 H 2.7368 2.9889 -1.0433 H 1 ****1 0.0487 35 H 4.8976 4.0991 -0.5216 H 1 ****1 0.0575 36 H 5.0665 2.6735 -1.5434 H 1 ****1 0.0575 37 H 6.3628 0.6066 0.9974 H 1 ****1 0.0575 38 H 5.8785 0.7228 -0.6946 H 1 ****1 0.0575 39 H 4.0445 0.7362 1.6897 H 1 ****1 0.0487 40 H 4.2151 -0.5440 0.5028 H 1 ****1 0.0487 41 H -5.1224 0.8896 0.0960 H 1 ****1 0.0278 42 H -4.6759 -0.1135 1.4552 H 1 ****1 0.0278 43 H -4.7042 -0.7880 -0.1564 H 1 ****1 0.0278 44 H -0.6475 -4.5576 1.7279 H 1 ****1 0.0642 45 H -3.1061 -3.7841 5.0552 H 1 ****1 0.0623 46 H -2.2644 -1.5142 5.1387 H 1 ****1 0.0618 47 H -0.6440 -0.7547 3.5057 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 18 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 13 1 16 12 19 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 11 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 25 1 26 22 23 ar 27 23 24 ar 28 24 19 ar 29 25 26 1 30 25 27 1 31 25 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 20 44 1 48 22 45 1 49 23 46 1 50 24 47 1 @MOLECULE DC-LH-0000601 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7078 -0.1245 0.4513 C.ar 1 ****1 0.0418 2 C2 -2.5542 1.2093 0.1029 C.ar 1 ****1 -0.0413 3 C3 -1.2718 1.7152 -0.1181 C.ar 1 ****1 -0.0341 4 C4 -0.1391 0.9177 -0.0161 C.ar 1 ****1 0.0780 5 C5 -0.2903 -0.4331 0.3072 C.ar 1 ****1 0.0419 6 C6 -1.5895 -0.9430 0.5660 C.ar 1 ****1 -0.0309 7 N1 1.0474 1.4836 -0.2254 N.ar 1 ****1 -0.2142 8 C7 2.1532 0.7369 -0.1215 C.ar 1 ****1 0.2202 9 N2 2.1122 -0.5735 0.1596 N.ar 1 ****1 -0.1986 10 C8 0.9131 -1.1501 0.3570 C.ar 1 ****1 0.1358 11 N3 3.3810 1.3440 -0.3671 N.pl3 1 ****1 -0.2952 12 N4 0.9657 -2.5301 0.6676 N.pl3 1 ****1 -0.2988 13 C9 3.4399 2.7688 0.0024 C.3 1 ****1 0.0384 14 C10 4.7657 3.3731 -0.4876 C.3 1 ****1 0.0635 15 O1 5.8977 2.6398 0.0091 O.3 1 ****1 -0.3767 16 C11 5.8317 1.2727 -0.4287 C.3 1 ****1 0.0635 17 C12 4.5553 0.5804 0.0733 C.3 1 ****1 0.0384 18 Cl1 -4.2771 -0.7640 0.7341 Cl 1 ****1 -0.0835 19 C13 0.2675 -3.5578 -0.0119 C.ar 1 ****1 0.0329 20 C14 -0.1001 -4.7000 0.7116 C.ar 1 ****1 -0.0289 21 C15 -0.7612 -5.7727 0.0919 C.ar 1 ****1 0.0566 22 C16 -1.0235 -5.7013 -1.2836 C.ar 1 ****1 -0.0500 23 C17 -0.6153 -4.5911 -2.0226 C.ar 1 ****1 -0.0595 24 C18 0.0398 -3.5310 -1.3919 C.ar 1 ****1 -0.0405 25 C19 -1.1836 -6.9871 0.8800 C.3 1 ****1 0.4175 26 F1 -0.8597 -6.9214 2.2016 F 1 ****1 -0.1659 27 F2 -2.5286 -7.1962 0.8361 F 1 ****1 -0.1659 28 F3 -0.6124 -8.1325 0.4141 F 1 ****1 -0.1659 29 H -3.3795 1.8216 0.0080 H 1 ****1 0.0633 30 H -1.1622 2.7113 -0.3646 H 1 ****1 0.0639 31 H -1.7053 -1.9307 0.8418 H 1 ****1 0.0640 32 H 1.5379 -2.7991 1.4223 H 1 ****1 0.1536 33 H 3.3767 2.8638 1.0663 H 1 ****1 0.0487 34 H 2.6225 3.2883 -0.4523 H 1 ****1 0.0487 35 H 4.8320 4.3857 -0.1483 H 1 ****1 0.0575 36 H 4.7797 3.3264 -1.5565 H 1 ****1 0.0575 37 H 6.6836 0.7458 -0.0525 H 1 ****1 0.0575 38 H 5.8193 1.2636 -1.4986 H 1 ****1 0.0575 39 H 4.5710 0.5343 1.1422 H 1 ****1 0.0487 40 H 4.5065 -0.4116 -0.3249 H 1 ****1 0.0487 41 H 0.1190 -4.7539 1.7186 H 1 ****1 0.0642 42 H -1.5215 -6.4745 -1.7518 H 1 ****1 0.0623 43 H -0.7977 -4.5528 -3.0377 H 1 ****1 0.0618 44 H 0.3582 -2.7221 -1.9480 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 18 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 8 9 ar 11 8 11 1 12 9 10 ar 13 10 5 ar 14 10 12 1 15 11 13 1 16 12 19 1 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 11 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 25 1 26 22 23 ar 27 23 24 ar 28 24 19 ar 29 25 26 1 30 25 27 1 31 25 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 12 32 1 36 13 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 17 40 1 44 20 41 1 45 22 42 1 46 23 43 1 47 24 44 1 @MOLECULE DC-LH-0000602 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6644 0.5158 0.0202 C.ar 1 ****1 -0.0612 2 C2 -2.5122 -0.8693 0.0097 C.ar 1 ****1 -0.0610 3 C3 -1.2339 -1.4289 -0.0201 C.ar 1 ****1 -0.0489 4 C4 -0.1026 -0.5997 -0.0384 C.ar 1 ****1 0.0438 5 C5 -0.2553 0.7880 -0.0331 C.ar 1 ****1 -0.0093 6 C6 -1.5396 1.3429 -0.0021 C.ar 1 ****1 -0.0537 7 C7 1.2568 -1.1913 -0.0648 C.ar 1 ****1 0.2238 8 O1 2.3148 -0.3273 -0.1013 O.2 1 ****1 -0.4372 9 C8 2.1391 1.0793 -0.0793 C.ar 1 ****1 0.1381 10 C9 0.9224 1.6410 -0.0560 C.ar 1 ****1 -0.0108 11 N1 1.4204 -2.4711 -0.0537 N.2 1 ****1 -0.2500 12 C10 2.7940 -2.9669 -0.0963 C.3 1 ****1 0.0431 13 C11 2.7609 -4.4962 -0.0948 C.3 1 ****1 -0.0361 14 C12 2.0354 -5.0721 -1.3040 C.3 1 ****1 -0.0636 15 C13 3.3923 1.8676 -0.1053 C.ar 1 ****1 0.0174 16 C14 3.4802 3.1269 0.5136 C.ar 1 ****1 -0.0511 17 C15 4.6650 3.8689 0.4833 C.ar 1 ****1 -0.0611 18 C16 5.7884 3.3581 -0.1596 C.ar 1 ****1 -0.0617 19 C17 5.7269 2.1065 -0.7682 C.ar 1 ****1 -0.0611 20 C18 4.5399 1.3661 -0.7387 C.ar 1 ****1 -0.0511 21 H -3.6091 0.9306 0.0445 H 1 ****1 0.0618 22 H -3.3436 -1.4806 0.0238 H 1 ****1 0.0618 23 H -1.1208 -2.4547 -0.0286 H 1 ****1 0.0625 24 H -1.6560 2.3683 0.0044 H 1 ****1 0.0624 25 H 0.8223 2.6682 -0.0544 H 1 ****1 0.0661 26 H 3.3303 -2.6171 0.7609 H 1 ****1 0.0509 27 H 3.2833 -2.6127 -0.9795 H 1 ****1 0.0509 28 H 2.2621 -4.8265 0.7924 H 1 ****1 0.0280 29 H 3.7733 -4.8404 -0.1325 H 1 ****1 0.0280 30 H 1.0163 -4.7463 -1.2970 H 1 ****1 0.0230 31 H 2.0685 -6.1409 -1.2641 H 1 ****1 0.0230 32 H 2.5120 -4.7338 -2.2003 H 1 ****1 0.0230 33 H 2.6546 3.5110 0.9995 H 1 ****1 0.0625 34 H 4.7063 4.7946 0.9375 H 1 ****1 0.0618 35 H 6.6636 3.9043 -0.1856 H 1 ****1 0.0618 36 H 6.5598 1.7239 -1.2424 H 1 ****1 0.0618 37 H 4.5079 0.4381 -1.1891 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 10 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 @MOLECULE DC-LH-0000603 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9783 0.2921 -0.0254 C.ar 1 ****1 -0.0612 2 C2 -2.5184 -1.0236 0.0022 C.ar 1 ****1 -0.0610 3 C3 -1.1476 -1.2813 0.0396 C.ar 1 ****1 -0.0489 4 C4 -0.2333 -0.2190 0.0521 C.ar 1 ****1 0.0438 5 C5 -0.6931 1.1017 0.0297 C.ar 1 ****1 -0.0093 6 C6 -2.0701 1.3532 -0.0117 C.ar 1 ****1 -0.0537 7 C7 1.2249 -0.4958 0.0887 C.ar 1 ****1 0.2238 8 O1 2.0610 0.5822 0.1090 O.2 1 ****1 -0.4371 9 C8 1.5657 1.8973 0.0939 C.ar 1 ****1 0.1383 10 C9 0.2621 2.1978 0.0555 C.ar 1 ****1 -0.0108 11 N1 1.6820 -1.7039 0.0998 N.2 1 ****1 -0.2500 12 C10 3.1418 -1.8335 0.1175 C.3 1 ****1 0.0431 13 C11 3.5141 -3.3157 0.1134 C.3 1 ****1 -0.0361 14 C12 3.0511 -4.0319 -1.1475 C.3 1 ****1 -0.0636 15 C13 2.6076 2.9278 0.1347 C.ar 1 ****1 0.0203 16 C14 3.1800 3.4603 -1.0377 C.ar 1 ****1 -0.0398 17 C15 4.1858 4.4327 -0.9228 C.ar 1 ****1 -0.0582 18 C16 4.6155 4.8714 0.3307 C.ar 1 ****1 -0.0615 19 C17 4.0484 4.3431 1.4866 C.ar 1 ****1 -0.0611 20 C18 3.0492 3.3756 1.3896 C.ar 1 ****1 -0.0508 21 C19 2.7579 2.9911 -2.4037 C.3 1 ****1 -0.0390 22 H -3.9921 0.4826 -0.0560 H 1 ****1 0.0618 23 H -3.1912 -1.8062 -0.0049 H 1 ****1 0.0618 24 H -0.8065 -2.2551 0.0579 H 1 ****1 0.0625 25 H -2.4149 2.3256 -0.0322 H 1 ****1 0.0624 26 H -0.0561 3.1794 0.0445 H 1 ****1 0.0661 27 H 3.5318 -1.3689 0.9990 H 1 ****1 0.0509 28 H 3.5559 -1.3561 -0.7459 H 1 ****1 0.0509 29 H 3.0600 -3.7854 0.9607 H 1 ****1 0.0280 30 H 4.5814 -3.3818 0.1504 H 1 ****1 0.0280 31 H 1.9842 -3.9834 -1.2139 H 1 ****1 0.0230 32 H 3.3599 -5.0557 -1.1099 H 1 ****1 0.0230 33 H 3.4836 -3.5601 -2.0050 H 1 ****1 0.0230 34 H 4.6126 4.8279 -1.7752 H 1 ****1 0.0620 35 H 5.3545 5.5883 0.4004 H 1 ****1 0.0618 36 H 4.3668 4.6667 2.4134 H 1 ****1 0.0618 37 H 2.6304 2.9852 2.2482 H 1 ****1 0.0625 38 H 1.9876 2.2550 -2.3058 H 1 ****1 0.0278 39 H 3.5982 2.5630 -2.9092 H 1 ****1 0.0278 40 H 2.3879 3.8218 -2.9676 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 ar 18 16 17 ar 19 16 21 1 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 15 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 10 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 14 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE DC-LH-0000604 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7262 0.4891 0.0002 C.ar 1 ****1 -0.0612 2 C2 -2.5205 -0.8895 0.0020 C.ar 1 ****1 -0.0610 3 C3 -1.2216 -1.4001 -0.0007 C.ar 1 ****1 -0.0489 4 C4 -0.1230 -0.5294 -0.0061 C.ar 1 ****1 0.0438 5 C5 -0.3279 0.8525 -0.0069 C.ar 1 ****1 -0.0093 6 C6 -1.6340 1.3588 -0.0026 C.ar 1 ****1 -0.0537 7 C7 1.2570 -1.0719 -0.0292 C.ar 1 ****1 0.2238 8 O1 2.2766 -0.1642 -0.0416 O.2 1 ****1 -0.4372 9 C8 2.0500 1.2353 -0.0518 C.ar 1 ****1 0.1381 10 C9 0.8158 1.7524 -0.0240 C.ar 1 ****1 -0.0108 11 N1 1.4802 -2.3457 -0.0447 N.2 1 ****1 -0.2500 12 C10 2.8845 -2.7546 -0.1104 C.3 1 ****1 0.0431 13 C11 2.9689 -4.2819 -0.1276 C.3 1 ****1 -0.0361 14 C12 2.3081 -4.9034 -1.3504 C.3 1 ****1 -0.0636 15 C13 3.2812 2.0562 -0.0949 C.ar 1 ****1 0.0176 16 C14 3.3050 3.3149 -0.7214 C.ar 1 ****1 -0.0482 17 C15 4.4762 4.0862 -0.7731 C.ar 1 ****1 -0.0498 18 C16 5.6512 3.5772 -0.2130 C.ar 1 ****1 -0.0588 19 C17 5.6510 2.3263 0.4009 C.ar 1 ****1 -0.0608 20 C18 4.4752 1.5731 0.4600 C.ar 1 ****1 -0.0511 21 C19 4.4850 5.4224 -1.4548 C.3 1 ****1 -0.0397 22 H -3.6864 0.8672 0.0009 H 1 ****1 0.0618 23 H -3.3280 -1.5321 0.0055 H 1 ****1 0.0618 24 H -1.0696 -2.4209 0.0012 H 1 ****1 0.0625 25 H -1.7896 2.3790 -0.0015 H 1 ****1 0.0624 26 H 0.6771 2.7749 -0.0148 H 1 ****1 0.0661 27 H 3.4064 -2.3779 0.7444 H 1 ****1 0.0509 28 H 3.3297 -2.3621 -1.0007 H 1 ****1 0.0509 29 H 2.4858 -4.6594 0.7493 H 1 ****1 0.0280 30 H 4.0060 -4.5435 -0.1582 H 1 ****1 0.0280 31 H 1.2657 -4.6621 -1.3538 H 1 ****1 0.0230 32 H 2.4280 -5.9662 -1.3191 H 1 ****1 0.0230 33 H 2.7662 -4.5188 -2.2376 H 1 ****1 0.0230 34 H 2.4415 3.6797 -1.1530 H 1 ****1 0.0627 35 H 6.5219 4.1297 -0.2543 H 1 ****1 0.0620 36 H 6.5213 1.9550 0.8129 H 1 ****1 0.0618 37 H 4.4857 0.6486 0.9184 H 1 ****1 0.0625 38 H 3.5034 5.6438 -1.8184 H 1 ****1 0.0278 39 H 5.1724 5.4000 -2.2745 H 1 ****1 0.0278 40 H 4.7857 6.1764 -0.7577 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 21 1 21 18 19 ar 22 19 20 ar 23 20 15 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 10 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 14 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE DC-LH-0000605 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7612 0.3578 -0.1532 C.ar 1 ****1 -0.0612 2 C2 -2.3409 -0.9708 -0.1360 C.ar 1 ****1 -0.0610 3 C3 -0.9781 -1.2693 -0.1505 C.ar 1 ****1 -0.0489 4 C4 -0.0324 -0.2347 -0.1798 C.ar 1 ****1 0.0438 5 C5 -0.4507 1.0975 -0.2016 C.ar 1 ****1 -0.0093 6 C6 -1.8213 1.3907 -0.1868 C.ar 1 ****1 -0.0537 7 C7 1.4141 -0.5515 -0.1943 C.ar 1 ****1 0.2238 8 O1 2.2789 0.5021 -0.2060 O.2 1 ****1 -0.4372 9 C8 1.8385 1.8467 -0.2321 C.ar 1 ****1 0.1381 10 C9 0.5370 2.1656 -0.2433 C.ar 1 ****1 -0.0108 11 N1 1.8354 -1.7715 -0.1987 N.2 1 ****1 -0.2500 12 C10 3.2866 -1.9542 -0.2449 C.3 1 ****1 0.0431 13 C11 3.5894 -3.4509 -0.2893 C.3 1 ****1 -0.0361 14 C12 3.0216 -4.1237 -1.5313 C.3 1 ****1 -0.0636 15 C13 2.9305 2.8419 -0.2798 C.ar 1 ****1 0.0174 16 C14 2.7935 4.1231 0.2798 C.ar 1 ****1 -0.0508 17 C15 3.8363 5.0608 0.2214 C.ar 1 ****1 -0.0582 18 C16 5.0491 4.6963 -0.3708 C.ar 1 ****1 -0.0504 19 C17 5.2093 3.4248 -0.9163 C.ar 1 ****1 -0.0582 20 C18 4.1578 2.5066 -0.8713 C.ar 1 ****1 -0.0508 21 C19 3.6740 6.4155 0.8449 C.3 1 ****1 -0.0397 22 H -3.7691 0.5791 -0.1412 H 1 ****1 0.0618 23 H -3.0367 -1.7327 -0.1126 H 1 ****1 0.0618 24 H -0.6658 -2.2529 -0.1396 H 1 ****1 0.0625 25 H -2.1372 2.3731 -0.2008 H 1 ****1 0.0624 26 H 0.2396 3.1532 -0.2808 H 1 ****1 0.0661 27 H 3.7320 -1.5222 0.6268 H 1 ****1 0.0509 28 H 3.6874 -1.4746 -1.1134 H 1 ****1 0.0509 29 H 3.1633 -3.9131 0.5765 H 1 ****1 0.0280 30 H 4.6528 -3.5670 -0.3139 H 1 ****1 0.0280 31 H 1.9562 -4.0242 -1.5354 H 1 ****1 0.0230 32 H 3.2828 -5.1613 -1.5259 H 1 ****1 0.0230 33 H 3.4265 -3.6585 -2.4057 H 1 ****1 0.0230 34 H 1.9080 4.3802 0.7434 H 1 ****1 0.0625 35 H 3.7093 6.0079 0.6109 H 1 ****1 0.0620 36 H 6.1058 3.1608 -1.3541 H 1 ****1 0.0620 37 H 4.2855 1.5673 -1.2794 H 1 ****1 0.0625 38 H 4.2414 7.3165 0.9504 H 1 ****1 0.0278 39 H 3.4126 6.0432 1.8134 H 1 ****1 0.0278 40 H 2.7830 6.6182 0.2882 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 10 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE DC-LH-0000606 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7719 0.5350 -0.0323 C.ar 1 ****1 -0.0612 2 C2 -2.6328 -0.8518 -0.0369 C.ar 1 ****1 -0.0610 3 C3 -1.3602 -1.4236 -0.0229 C.ar 1 ****1 -0.0489 4 C4 -0.2204 -0.6055 0.0010 C.ar 1 ****1 0.0438 5 C5 -0.3586 0.7844 0.0057 C.ar 1 ****1 -0.0093 6 C6 -1.6388 1.3509 -0.0133 C.ar 1 ****1 -0.0537 7 C7 1.1344 -1.2125 0.0198 C.ar 1 ****1 0.2238 8 O1 2.1951 -0.3548 0.1164 O.2 1 ****1 -0.4372 9 C8 2.0369 1.0543 0.1104 C.ar 1 ****1 0.1381 10 C9 0.8259 1.6284 0.0460 C.ar 1 ****1 -0.0108 11 N1 1.2933 -2.4893 -0.0502 N.2 1 ****1 -0.2500 12 C10 2.6720 -2.9730 -0.0627 C.3 1 ****1 0.0431 13 C11 2.6609 -4.4930 -0.2306 C.3 1 ****1 -0.0361 14 C12 2.0087 -4.9304 -1.5352 C.3 1 ****1 -0.0636 15 C13 3.2950 1.8252 0.2069 C.ar 1 ****1 0.0174 16 C14 3.4433 3.0815 -0.3930 C.ar 1 ****1 -0.0508 17 C15 4.6440 3.8002 -0.2889 C.ar 1 ****1 -0.0574 18 C16 5.7496 3.2915 0.4138 C.ar 1 ****1 -0.0419 19 C17 5.5964 2.0273 1.0042 C.ar 1 ****1 -0.0574 20 C18 4.3940 1.3083 0.9009 C.ar 1 ****1 -0.0508 21 C19 7.0470 4.1139 0.5245 C.3 1 ****1 -0.0127 22 C20 6.7598 5.4391 1.2635 C.3 1 ****1 -0.0560 23 C21 8.1734 3.3930 1.2992 C.3 1 ****1 -0.0560 24 C22 7.5982 4.4366 -0.8820 C.3 1 ****1 -0.0560 25 H -3.7127 0.9591 -0.0429 H 1 ****1 0.0618 26 H -3.4701 -1.4550 -0.0506 H 1 ****1 0.0618 27 H -1.2569 -2.4503 -0.0302 H 1 ****1 0.0625 28 H -1.7456 2.3774 -0.0133 H 1 ****1 0.0624 29 H 0.7357 2.6563 0.0253 H 1 ****1 0.0661 30 H 3.1511 -2.7167 0.8590 H 1 ****1 0.0509 31 H 3.2074 -2.5223 -0.8721 H 1 ****1 0.0509 32 H 2.1196 -4.9244 0.5853 H 1 ****1 0.0280 33 H 3.6777 -4.8257 -0.2476 H 1 ****1 0.0280 34 H 0.9876 -4.6111 -1.5482 H 1 ****1 0.0230 35 H 2.0500 -5.9967 -1.6146 H 1 ****1 0.0230 36 H 2.5304 -4.4910 -2.3597 H 1 ****1 0.0230 37 H 2.6549 3.4866 -0.9215 H 1 ****1 0.0625 38 H 4.7169 4.7256 -0.7397 H 1 ****1 0.0621 39 H 6.3859 1.6162 1.5265 H 1 ****1 0.0621 40 H 4.3200 0.3802 1.3460 H 1 ****1 0.0625 41 H 6.3771 5.2272 2.2400 H 1 ****1 0.0238 42 H 6.0381 6.0054 0.7127 H 1 ****1 0.0238 43 H 7.6651 6.0028 1.3497 H 1 ****1 0.0238 44 H 7.8308 3.1508 2.2835 H 1 ****1 0.0238 45 H 9.0270 4.0347 1.3665 H 1 ****1 0.0238 46 H 8.4423 2.4946 0.7839 H 1 ****1 0.0238 47 H 6.8456 4.9386 -1.4535 H 1 ****1 0.0238 48 H 7.8730 3.5274 -1.3747 H 1 ****1 0.0238 49 H 8.4578 5.0674 -0.7921 H 1 ****1 0.0238 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 1 25 21 23 1 26 21 24 1 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 10 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 @MOLECULE DC-LH-0000607 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9803 0.4036 -0.0302 C.ar 1 ****1 -0.0612 2 C2 -2.6954 -0.9612 -0.0424 C.ar 1 ****1 -0.0610 3 C3 -1.3691 -1.3972 -0.0564 C.ar 1 ****1 -0.0489 4 C4 -0.3232 -0.4647 -0.0578 C.ar 1 ****1 0.0438 5 C5 -0.6083 0.9048 -0.0510 C.ar 1 ****1 -0.0093 6 C6 -1.9409 1.3353 -0.0361 C.ar 1 ****1 -0.0537 7 C7 1.0866 -0.9251 -0.0530 C.ar 1 ****1 0.2238 8 O1 2.0446 0.0440 -0.0944 O.2 1 ****1 -0.4372 9 C8 1.7382 1.4249 -0.0799 C.ar 1 ****1 0.1381 10 C9 0.4799 1.8726 -0.0581 C.ar 1 ****1 -0.0108 11 N1 1.4001 -2.1801 -0.0082 N.2 1 ****1 -0.2500 12 C10 2.8382 -2.4716 0.0149 C.3 1 ****1 0.0431 13 C11 3.0252 -3.9830 0.1282 C.3 1 ****1 -0.0361 14 C12 4.4960 -4.3707 0.1476 C.3 1 ****1 -0.0636 15 C13 2.9257 2.3015 -0.1002 C.ar 1 ****1 0.0176 16 C14 4.0856 1.8849 -0.7689 C.ar 1 ****1 -0.0476 17 C15 5.2413 2.6738 -0.7772 C.ar 1 ****1 -0.0193 18 C16 5.2576 3.8983 -0.1132 C.ar 1 ****1 0.1201 19 C17 4.1097 4.3222 0.5570 C.ar 1 ****1 -0.0193 20 C18 2.9548 3.5323 0.5686 C.ar 1 ****1 -0.0476 21 O2 6.3190 4.7576 -0.0433 O.3 1 ****1 -0.4951 22 C19 7.5093 4.3510 -0.7079 C.3 1 ****1 0.0788 23 H -3.9608 0.7253 -0.0167 H 1 ****1 0.0618 24 H -3.4648 -1.6491 -0.0410 H 1 ****1 0.0618 25 H -1.1588 -2.4074 -0.0659 H 1 ****1 0.0625 26 H -2.1552 2.3448 -0.0295 H 1 ****1 0.0624 27 H 0.2826 2.8855 -0.0466 H 1 ****1 0.0661 28 H 3.2909 -1.9880 0.8553 H 1 ****1 0.0509 29 H 3.2994 -2.1115 -0.8809 H 1 ****1 0.0509 30 H 2.5540 -4.4539 -0.7091 H 1 ****1 0.0280 31 H 2.5846 -4.3044 1.0488 H 1 ****1 0.0280 32 H 4.9591 -4.0587 -0.7651 H 1 ****1 0.0230 33 H 4.5837 -5.4324 0.2473 H 1 ****1 0.0230 34 H 4.9797 -3.8936 0.9742 H 1 ****1 0.0230 35 H 4.0870 0.9795 -1.2643 H 1 ****1 0.0626 36 H 6.0836 2.3477 -1.2763 H 1 ****1 0.0654 37 H 4.1125 5.2288 1.0499 H 1 ****1 0.0654 38 H 2.1168 3.8593 1.0743 H 1 ****1 0.0626 39 H 8.2620 5.1011 -0.5821 H 1 ****1 0.0660 40 H 7.3083 4.2189 -1.7505 H 1 ****1 0.0660 41 H 7.8529 3.4274 -0.2910 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 21 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 10 27 1 30 12 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 19 37 1 40 20 38 1 41 22 39 1 42 22 40 1 43 22 41 1 @MOLECULE DC-LH-0000608 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6702 0.7128 0.0295 C.ar 1 ****1 -0.0612 2 C2 -2.4893 -0.6691 0.0209 C.ar 1 ****1 -0.0610 3 C3 -1.2005 -1.2019 -0.0282 C.ar 1 ****1 -0.0489 4 C4 -0.0896 -0.3485 -0.0695 C.ar 1 ****1 0.0438 5 C5 -0.2688 1.0372 -0.0633 C.ar 1 ****1 -0.0093 6 C6 -1.5645 1.5654 -0.0119 C.ar 1 ****1 -0.0537 7 C7 1.2782 -0.9143 -0.1257 C.ar 1 ****1 0.2239 8 O1 2.3118 -0.0261 -0.1559 O.2 1 ****1 -0.4356 9 C8 2.1146 1.3758 -0.1521 C.ar 1 ****1 0.1561 10 C9 0.8896 1.9170 -0.1099 C.ar 1 ****1 -0.0093 11 N1 1.4870 -2.1894 -0.1457 N.2 1 ****1 -0.2500 12 C10 2.8901 -2.6057 -0.2213 C.3 1 ****1 0.0431 13 C11 2.9648 -4.1307 -0.2647 C.3 1 ****1 -0.0361 14 C12 2.3106 -4.7193 -1.5066 C.3 1 ****1 -0.0636 15 C13 3.3577 2.1807 -0.1977 C.ar 1 ****1 0.1060 16 N2 3.2191 3.5312 -0.2238 N.ar 1 ****1 -0.2519 17 C14 4.3452 4.2779 -0.2650 C.ar 1 ****1 0.0284 18 C15 5.6232 3.7477 -0.2806 C.ar 1 ****1 -0.0436 19 C16 5.7569 2.3671 -0.2539 C.ar 1 ****1 -0.0582 20 C17 4.6139 1.5720 -0.2125 C.ar 1 ****1 -0.0327 21 H -3.6232 1.1070 0.0664 H 1 ****1 0.0618 22 H -3.3073 -1.2975 0.0509 H 1 ****1 0.0618 23 H -1.0654 -2.2250 -0.0342 H 1 ****1 0.0625 24 H -1.7031 2.5881 -0.0045 H 1 ****1 0.0624 25 H 0.7693 2.9420 -0.1105 H 1 ****1 0.0661 26 H 3.4159 -2.2468 0.6387 H 1 ****1 0.0509 27 H 3.3361 -2.2005 -1.1055 H 1 ****1 0.0509 28 H 2.4703 -4.5217 0.5998 H 1 ****1 0.0280 29 H 3.9997 -4.4015 -0.2873 H 1 ****1 0.0280 30 H 1.2710 -4.4666 -1.5159 H 1 ****1 0.0230 31 H 2.4188 -5.7838 -1.4961 H 1 ****1 0.0230 32 H 2.7822 -4.3214 -2.3808 H 1 ****1 0.0230 33 H 4.2457 5.3049 -0.2861 H 1 ****1 0.0830 34 H 6.4524 4.3612 -0.3111 H 1 ****1 0.0633 35 H 6.6934 1.9336 -0.2647 H 1 ****1 0.0619 36 H 4.6950 0.5434 -0.1929 H 1 ****1 0.0640 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 20 ar 22 20 15 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 10 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 20 36 1 @MOLECULE DC-LH-0000609 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6320 0.5774 0.0032 C.ar 1 ****1 -0.0612 2 C2 -2.5262 -0.8125 -0.0044 C.ar 1 ****1 -0.0610 3 C3 -1.2678 -1.4160 -0.0307 C.ar 1 ****1 -0.0489 4 C4 -0.1091 -0.6270 -0.0479 C.ar 1 ****1 0.0438 5 C5 -0.2147 0.7662 -0.0460 C.ar 1 ****1 -0.0093 6 C6 -1.4804 1.3657 -0.0189 C.ar 1 ****1 -0.0537 7 C7 1.2298 -1.2658 -0.0613 C.ar 1 ****1 0.2238 8 O1 2.3111 -0.4316 -0.0627 O.2 1 ****1 -0.4372 9 C8 2.1839 0.9795 -0.0667 C.ar 1 ****1 0.1381 10 C9 0.9898 1.5828 -0.0615 C.ar 1 ****1 -0.0108 11 N1 1.3660 -2.5519 -0.0657 N.2 1 ****1 -0.2500 12 C10 2.7426 -3.0519 -0.0935 C.3 1 ****1 0.0431 13 C11 2.7264 -4.5809 -0.0935 C.3 1 ****1 -0.0361 14 C12 2.1139 -5.1626 -1.3598 C.3 1 ****1 -0.0636 15 C13 3.4689 1.7129 -0.0524 C.ar 1 ****1 0.0175 16 C14 3.6056 2.9710 -0.6661 C.ar 1 ****1 -0.0484 17 C15 4.8292 3.6467 -0.6540 C.ar 1 ****1 -0.0258 18 C16 5.9251 3.0682 -0.0294 C.ar 1 ****1 0.1234 19 C17 5.8212 1.8273 0.5841 C.ar 1 ****1 -0.0258 20 C18 4.5972 1.1502 0.5689 C.ar 1 ****1 -0.0484 21 F1 7.0969 3.7164 -0.0189 F 1 ****1 -0.2055 22 H -3.5623 1.0238 0.0251 H 1 ****1 0.0618 23 H -3.3780 -1.3951 0.0094 H 1 ****1 0.0618 24 H -1.1903 -2.4451 -0.0375 H 1 ****1 0.0625 25 H -1.5617 2.3945 -0.0152 H 1 ****1 0.0624 26 H 0.9238 2.6127 -0.0684 H 1 ****1 0.0661 27 H 3.2678 -2.7003 0.7699 H 1 ****1 0.0509 28 H 3.2338 -2.6992 -0.9762 H 1 ****1 0.0509 29 H 2.1569 -4.9170 0.7477 H 1 ****1 0.0280 30 H 3.7418 -4.9145 -0.0433 H 1 ****1 0.0280 31 H 1.0947 -4.8470 -1.4406 H 1 ****1 0.0230 32 H 2.1541 -6.2310 -1.3171 H 1 ****1 0.0230 33 H 2.6623 -4.8188 -2.2118 H 1 ****1 0.0230 34 H 2.7914 3.4013 -1.1318 H 1 ****1 0.0625 35 H 4.9171 4.5700 -1.1066 H 1 ****1 0.0646 36 H 6.6415 1.4071 1.0483 H 1 ****1 0.0646 37 H 4.5217 0.2251 1.0199 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 ar 18 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3.4258 -0.1169 C.ar 1 ****1 0.0174 16 C14 1.7953 4.6420 0.5274 C.ar 1 ****1 -0.0497 17 C15 2.7053 5.7046 0.5011 C.ar 1 ****1 -0.0427 18 C16 3.9202 5.5591 -0.1605 C.ar 1 ****1 0.0410 19 C17 4.2349 4.3586 -0.7903 C.ar 1 ****1 -0.0427 20 C18 3.3210 3.2983 -0.7651 C.ar 1 ****1 -0.0497 21 Cl1 5.0372 6.8664 -0.1951 Cl 1 ****1 -0.0835 22 H -4.2740 0.3447 0.1353 H 1 ****1 0.0618 23 H -3.2644 -1.8611 0.1005 H 1 ****1 0.0618 24 H -0.8508 -2.0893 -0.0112 H 1 ****1 0.0625 25 H -2.8720 2.3229 0.0726 H 1 ****1 0.0624 26 H -0.6186 3.3883 -0.0164 H 1 ****1 0.0661 27 H 3.4256 -0.7723 0.6831 H 1 ****1 0.0509 28 H 3.3726 -0.8011 -1.0641 H 1 ****1 0.0509 29 H 4.6363 -2.7039 -0.2534 H 1 ****1 0.0280 30 H 3.1096 -3.2393 -0.9848 H 1 ****1 0.0280 31 H 3.6544 -3.0148 1.9479 H 1 ****1 0.0230 32 H 3.5757 -4.4984 1.0282 H 1 ****1 0.0230 33 H 2.1464 -3.5114 1.2181 H 1 ****1 0.0230 34 H 0.8995 4.7528 1.0276 H 1 ****1 0.0625 35 H 2.4757 6.5940 0.9714 H 1 ****1 0.0632 36 H 5.1396 4.2503 -1.2748 H 1 ****1 0.0632 37 H 3.5619 2.4090 -1.2301 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 10 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 19 36 1 39 20 37 1 @MOLECULE DC-LH-0000611 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6734 0.4996 0.0138 C.ar 1 ****1 -0.0612 2 C2 -2.5140 -0.8838 0.0286 C.ar 1 ****1 -0.0610 3 C3 -1.2315 -1.4374 0.0315 C.ar 1 ****1 -0.0489 4 C4 -0.1043 -0.6032 0.0142 C.ar 1 ****1 0.0438 5 C5 -0.2634 0.7819 0.0016 C.ar 1 ****1 -0.0096 6 C6 -1.5525 1.3318 0.0028 C.ar 1 ****1 -0.0538 7 C7 1.2588 -1.1894 -0.0071 C.ar 1 ****1 0.2234 8 O1 2.3039 -0.3048 -0.0041 O.2 1 ****1 -0.4415 9 C8 2.1350 1.1095 -0.0290 C.ar 1 ****1 0.1134 10 C9 0.9056 1.6469 -0.0290 C.ar 1 ****1 -0.0151 11 N1 1.4375 -2.4645 -0.0336 N.2 1 ****1 -0.2500 12 C10 2.8141 -2.9564 -0.0498 C.3 1 ****1 0.0431 13 C11 2.8596 -4.3280 0.6239 C.3 1 ****1 -0.0361 14 C12 2.5126 -4.2600 2.1048 C.3 1 ****1 -0.0636 15 C13 3.4487 1.8999 -0.0784 C.3 1 ****1 0.0203 16 C14 4.2693 1.4695 -1.3100 C.3 1 ****1 -0.0532 17 C15 4.2792 1.6169 1.1885 C.3 1 ****1 -0.0532 18 C16 3.2291 3.4260 -0.1698 C.3 1 ****1 -0.0532 19 H -3.6204 0.9097 0.0109 H 1 ****1 0.0618 20 H -3.3423 -1.4992 0.0374 H 1 ****1 0.0618 21 H -1.1132 -2.4625 0.0464 H 1 ****1 0.0625 22 H -1.6737 2.3567 -0.0046 H 1 ****1 0.0624 23 H 0.7896 2.6722 -0.0506 H 1 ****1 0.0657 24 H 3.4451 -2.2746 0.4811 H 1 ****1 0.0509 25 H 3.1574 -3.0378 -1.0600 H 1 ****1 0.0509 26 H 3.8462 -4.7290 0.5204 H 1 ****1 0.0280 27 H 2.1312 -4.9498 0.1467 H 1 ****1 0.0280 28 H 3.2258 -3.6430 2.6103 H 1 ****1 0.0230 29 H 2.5341 -5.2451 2.5219 H 1 ****1 0.0230 30 H 1.5339 -3.8440 2.2231 H 1 ****1 0.0230 31 H 3.7050 1.6601 -2.1990 H 1 ****1 0.0239 32 H 4.4893 0.4244 -1.2445 H 1 ****1 0.0239 33 H 5.1832 2.0251 -1.3417 H 1 ****1 0.0239 34 H 4.4469 0.5639 1.2772 H 1 ****1 0.0239 35 H 3.7480 1.9671 2.0488 H 1 ****1 0.0239 36 H 5.2193 2.1232 1.1193 H 1 ****1 0.0239 37 H 2.6535 3.6518 -1.0430 H 1 ****1 0.0239 38 H 4.1765 3.9197 -0.2296 H 1 ****1 0.0239 39 H 2.7052 3.7636 0.7000 H 1 ****1 0.0239 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 1 18 15 18 1 19 17 15 1 20 1 19 1 21 2 20 1 22 3 21 1 23 6 22 1 24 10 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 14 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 18 39 1 @MOLECULE DC-LH-0000612 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.3374 0.6674 0.0457 C.ar 1 ****1 -0.0612 2 C2 -4.1019 -0.7083 0.0635 C.ar 1 ****1 -0.0610 3 C3 -2.8039 -1.1989 0.1900 C.ar 1 ****1 -0.0489 4 C4 -1.7337 -0.3042 0.2863 C.ar 1 ****1 0.0438 5 C5 -1.9709 1.0833 0.2392 C.ar 1 ****1 -0.0097 6 C6 -3.2730 1.5602 0.1442 C.ar 1 ****1 -0.0538 7 C7 -0.3490 -0.8050 0.4100 C.ar 1 ****1 0.2234 8 O1 0.5739 0.1783 0.5531 O.2 1 ****1 -0.4420 9 C8 0.3526 1.5682 0.5167 C.ar 1 ****1 0.1081 10 C9 -0.8681 2.0290 0.3270 C.ar 1 ****1 -0.0156 11 N1 -0.0291 -2.0561 0.4018 N.2 1 ****1 -0.2500 12 C10 1.3829 -2.4781 0.5055 C.3 1 ****1 0.0431 13 C11 2.2618 -1.5637 1.3569 C.3 1 ****1 -0.0361 14 C12 3.6994 -1.9757 1.5185 C.3 1 ****1 -0.0636 15 C13 1.5937 2.3963 0.7460 C.3 1 ****1 0.0056 16 C14 1.3372 3.7645 1.3983 C.3 1 ****1 -0.0462 17 C15 0.7228 3.6329 2.7965 C.3 1 ****1 -0.0527 18 C16 0.4671 4.9922 3.4482 C.3 1 ****1 -0.0533 19 C17 -0.2211 4.8657 4.8112 C.3 1 ****1 -0.0559 20 C18 0.6090 4.1308 5.8544 C.3 1 ****1 -0.0653 21 H -5.3021 1.0237 -0.0407 H 1 ****1 0.0618 22 H -4.8933 -1.3656 -0.0173 H 1 ****1 0.0618 23 H -2.6335 -2.2164 0.2124 H 1 ****1 0.0625 24 H -3.4513 2.5767 0.1467 H 1 ****1 0.0624 25 H -1.0388 3.0432 0.2422 H 1 ****1 0.0657 26 H 1.7943 -2.5110 -0.4817 H 1 ****1 0.0509 27 H 1.3785 -3.4313 0.9918 H 1 ****1 0.0509 28 H 1.8268 -1.5113 2.3331 H 1 ****1 0.0280 29 H 2.2913 -0.6310 0.8334 H 1 ****1 0.0280 30 H 3.7466 -2.9094 2.0389 H 1 ****1 0.0230 31 H 4.2238 -1.2290 2.0773 H 1 ****1 0.0230 32 H 4.1506 -2.0818 0.5540 H 1 ****1 0.0230 33 H 2.0650 2.5607 -0.2005 H 1 ****1 0.0343 34 H 2.2054 1.8443 1.4285 H 1 ****1 0.0343 35 H 0.6665 4.3217 0.7782 H 1 ****1 0.0269 36 H 2.2790 4.2624 1.4988 H 1 ****1 0.0269 37 H 1.3935 3.0750 3.4160 H 1 ****1 0.0265 38 H -0.2195 3.1362 2.6947 H 1 ****1 0.0265 39 H -0.1570 5.5719 2.8006 H 1 ****1 0.0265 40 H 1.4151 5.4633 3.6036 H 1 ****1 0.0265 41 H -1.1403 4.3347 4.6767 H 1 ****1 0.0263 42 H -0.3712 5.8598 5.1772 H 1 ****1 0.0263 43 H 0.7843 3.1270 5.5281 H 1 ****1 0.0230 44 H 0.0809 4.1164 6.7849 H 1 ****1 0.0230 45 H 1.5452 4.6326 5.9834 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 15 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 14 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 1 21 1 23 2 22 1 24 3 23 1 25 6 24 1 26 10 25 1 27 12 26 1 28 12 27 1 29 13 28 1 30 13 29 1 31 14 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 17 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 @MOLECULE DC-LH-0000613 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6086 0.6166 0.0180 C.ar 1 ****1 -0.0582 2 C2 -2.5223 -0.7794 -0.0007 C.ar 1 ****1 -0.0497 3 C3 -1.2571 -1.3824 -0.0244 C.ar 1 ****1 -0.0460 4 C4 -0.0935 -0.5974 -0.0437 C.ar 1 ****1 0.0440 5 C5 -0.1896 0.7955 -0.0406 C.ar 1 ****1 -0.0093 6 C6 -1.4511 1.3988 -0.0074 C.ar 1 ****1 -0.0535 7 C7 1.2421 -1.2398 -0.0571 C.ar 1 ****1 0.2239 8 O1 2.3285 -0.4163 -0.0795 O.2 1 ****1 -0.4372 9 C8 2.2105 0.9945 -0.0685 C.ar 1 ****1 0.1381 10 C9 1.0196 1.6049 -0.0629 C.ar 1 ****1 -0.0108 11 N1 1.3711 -2.5252 -0.0475 N.2 1 ****1 -0.2500 12 C10 2.7383 -3.0414 -0.0782 C.3 1 ****1 0.0431 13 C11 2.6830 -4.5685 -0.0738 C.3 1 ****1 -0.0361 14 C12 1.9539 -5.1222 -1.2903 C.3 1 ****1 -0.0636 15 C13 3.5014 1.7150 -0.0785 C.ar 1 ****1 0.0174 16 C14 3.6554 2.9633 0.5456 C.ar 1 ****1 -0.0511 17 C15 4.8873 3.6246 0.5373 C.ar 1 ****1 -0.0611 18 C16 5.9874 3.0427 -0.0860 C.ar 1 ****1 -0.0617 19 C17 5.8583 1.7989 -0.6980 C.ar 1 ****1 -0.0611 20 C18 4.6254 1.1401 -0.6925 C.ar 1 ****1 -0.0511 21 C19 -3.7607 -1.6253 0.0460 C.3 1 ****1 -0.0397 22 H -3.5341 1.0722 0.0508 H 1 ****1 0.0620 23 H -1.1805 -2.4115 -0.0277 H 1 ****1 0.0628 24 H -1.5274 2.4279 -0.0016 H 1 ****1 0.0624 25 H 0.9596 2.6351 -0.0742 H 1 ****1 0.0661 26 H 3.2729 -2.6975 0.7826 H 1 ****1 0.0509 27 H 3.2398 -2.6962 -0.9582 H 1 ****1 0.0509 28 H 2.1735 -4.8921 0.8097 H 1 ****1 0.0280 29 H 3.6885 -4.9333 -0.1000 H 1 ****1 0.0280 30 H 0.9427 -4.7725 -1.2899 H 1 ****1 0.0230 31 H 1.9615 -6.1916 -1.2545 H 1 ****1 0.0230 32 H 2.4452 -4.7917 -2.1816 H 1 ****1 0.0230 33 H 2.8475 3.3990 1.0174 H 1 ****1 0.0625 34 H 4.9811 4.5453 0.9939 H 1 ****1 0.0618 35 H 6.8961 3.5318 -0.0945 H 1 ****1 0.0618 36 H 6.6737 1.3628 -1.1563 H 1 ****1 0.0618 37 H 4.5402 0.2173 -1.1465 H 1 ****1 0.0625 38 H -4.6241 -0.9932 0.0585 H 1 ****1 0.0278 39 H -3.7475 -2.2285 0.9296 H 1 ****1 0.0278 40 H -3.7938 -2.2572 -0.8169 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 21 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 15 1 14 10 5 ar 15 11 12 1 16 12 13 1 17 13 14 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 15 ar 24 1 22 1 25 3 23 1 26 6 24 1 27 10 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE DC-LH-0000614 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6244 -0.6052 0.2150 C.ar 1 ****1 -0.0582 2 C2 -2.4485 0.7758 0.1669 C.ar 1 ****1 -0.0608 3 C3 -1.1635 1.3068 0.1047 C.ar 1 ****1 -0.0489 4 C4 -0.0486 0.4559 0.0885 C.ar 1 ****1 0.0440 5 C5 -0.2150 -0.9357 0.1391 C.ar 1 ****1 -0.0064 6 C6 -1.5197 -1.4750 0.2044 C.ar 1 ****1 -0.0425 7 C7 1.3112 1.0473 0.0176 C.ar 1 ****1 0.2239 8 O1 2.3656 0.1831 -0.0053 O.2 1 ****1 -0.4372 9 C8 2.1941 -1.2186 0.0452 C.ar 1 ****1 0.1381 10 C9 0.9789 -1.7798 0.1240 C.ar 1 ****1 -0.0106 11 N1 1.4861 2.3267 -0.0204 N.2 1 ****1 -0.2500 12 C10 2.8739 2.7883 -0.0782 C.3 1 ****1 0.0431 13 C11 2.8913 4.3166 -0.0877 C.3 1 ****1 -0.0361 14 C12 2.3612 4.9198 1.2057 C.3 1 ****1 -0.0636 15 C13 3.4563 -1.9934 0.0347 C.ar 1 ****1 0.0174 16 C14 3.5360 -3.2826 -0.5183 C.ar 1 ****1 -0.0511 17 C15 4.7407 -3.9941 -0.5208 C.ar 1 ****1 -0.0611 18 C16 5.8893 -3.4253 0.0219 C.ar 1 ****1 -0.0617 19 C17 5.8349 -2.1444 0.5638 C.ar 1 ****1 -0.0611 20 C18 4.6295 -1.4345 0.5673 C.ar 1 ****1 -0.0511 21 C19 -1.7737 -2.9580 0.2553 C.3 1 ****1 -0.0391 22 H -3.5788 -0.9953 0.2591 H 1 ****1 0.0620 23 H -3.2680 1.4030 0.1773 H 1 ****1 0.0618 24 H -1.0306 2.3296 0.0704 H 1 ****1 0.0625 25 H 0.8864 -2.8064 0.1740 H 1 ****1 0.0661 26 H 3.3378 2.4189 -0.9688 H 1 ****1 0.0509 27 H 3.4105 2.4265 0.7739 H 1 ****1 0.0509 28 H 2.2848 4.6605 -0.8993 H 1 ****1 0.0280 29 H 3.9097 4.6269 -0.1947 H 1 ****1 0.0280 30 H 1.3410 4.6279 1.3435 H 1 ****1 0.0230 31 H 2.4229 5.9867 1.1532 H 1 ****1 0.0230 32 H 2.9470 4.5687 2.0294 H 1 ****1 0.0230 33 H 2.6922 -3.7117 -0.9293 H 1 ****1 0.0625 34 H 4.7777 -4.9426 -0.9258 H 1 ****1 0.0618 35 H 6.7773 -3.9509 0.0225 H 1 ****1 0.0618 36 H 6.6852 -1.7176 0.9636 H 1 ****1 0.0618 37 H 4.6019 -0.4839 0.9681 H 1 ****1 0.0625 38 H -0.8401 -3.4805 0.2402 H 1 ****1 0.0278 39 H -2.3590 -3.2489 -0.5919 H 1 ****1 0.0278 40 H -2.3026 -3.1987 1.1538 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 6 21 1 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 15 1 14 10 5 ar 15 11 12 1 16 12 13 1 17 13 14 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 15 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 10 25 1 28 12 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE DC-LH-0000615 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9223 0.4788 -0.0357 C.ar 1 ****1 -0.0309 2 C2 -2.5297 -0.8638 0.0101 C.ar 1 ****1 0.1270 3 C3 -1.1726 -1.2112 -0.0159 C.ar 1 ****1 -0.0187 4 C4 -0.2038 -0.1987 -0.0873 C.ar 1 ****1 0.0459 5 C5 -0.5897 1.1446 -0.1210 C.ar 1 ****1 -0.0092 6 C6 -1.9490 1.4790 -0.0992 C.ar 1 ****1 -0.0516 7 C7 1.2378 -0.5437 -0.1392 C.ar 1 ****1 0.2239 8 O1 2.1349 0.4852 -0.1542 O.2 1 ****1 -0.4372 9 C8 1.7195 1.8402 -0.1843 C.ar 1 ****1 0.1381 10 C9 0.4244 2.1842 -0.1704 C.ar 1 ****1 -0.0108 11 N1 1.6109 -1.7779 -0.1696 N.2 1 ****1 -0.2500 12 C10 3.0473 -2.0411 -0.2154 C.3 1 ****1 0.0431 13 C11 3.2603 -3.5555 -0.2321 C.3 1 ****1 -0.0361 14 C12 2.7130 -4.2342 1.0168 C.3 1 ****1 -0.0636 15 C13 2.8160 2.8351 -0.2169 C.ar 1 ****1 0.0174 16 C14 2.6574 4.0786 -0.8533 C.ar 1 ****1 -0.0511 17 C15 3.6938 5.0163 -0.8816 C.ar 1 ****1 -0.0611 18 C16 4.9127 4.7246 -0.2788 C.ar 1 ****1 -0.0617 19 C17 5.0947 3.4959 0.3513 C.ar 1 ****1 -0.0611 20 C18 4.0561 2.5572 0.3790 C.ar 1 ****1 -0.0511 21 N2 -3.5575 -1.9119 0.0860 N.pl3 1 ****1 0.0564 22 O2 -4.7502 -1.5578 0.0872 O.2 1 ****1 -0.1261 23 O3 -3.1730 -3.0866 0.1445 O.2 1 ****1 -0.1261 24 H -3.9237 0.7282 -0.0225 H 1 ****1 0.0640 25 H -0.8881 -2.2026 0.0173 H 1 ****1 0.0648 26 H -2.2338 2.4704 -0.1303 H 1 ****1 0.0624 27 H 0.1497 3.1787 -0.1946 H 1 ****1 0.0661 28 H 3.5197 -1.6192 0.6471 H 1 ****1 0.0509 29 H 3.4742 -1.6001 -1.0919 H 1 ****1 0.0509 30 H 4.3096 -3.7540 -0.2988 H 1 ****1 0.0280 31 H 2.7316 -3.9494 -1.0749 H 1 ****1 0.0280 32 H 3.2239 -3.8597 1.8792 H 1 ****1 0.0230 33 H 2.8640 -5.2910 0.9437 H 1 ****1 0.0230 34 H 1.6666 -4.0287 1.1050 H 1 ****1 0.0230 35 H 1.7588 4.3035 -1.3083 H 1 ****1 0.0625 36 H 3.5543 5.9253 -1.3499 H 1 ****1 0.0618 37 H 5.6790 5.4155 -0.2983 H 1 ****1 0.0618 38 H 5.9982 3.2766 0.7992 H 1 ****1 0.0618 39 H 4.2046 1.6480 0.8441 H 1 ****1 0.0625 @BOND 1 1 2 ar 2 2 3 ar 3 2 21 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 15 1 14 10 5 ar 15 11 12 1 16 12 13 1 17 13 14 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 15 ar 24 21 22 2 25 21 23 2 26 1 24 1 27 3 25 1 28 6 26 1 29 10 27 1 30 12 28 1 31 12 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 @MOLECULE DC-LH-0000616 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5396 0.6322 -0.0089 C.ar 1 ****1 -0.0194 2 C2 -2.4440 -0.7611 -0.0039 C.ar 1 ****1 0.1209 3 C3 -1.1852 -1.3554 -0.0204 C.ar 1 ****1 -0.0072 4 C4 -0.0307 -0.5649 -0.0340 C.ar 1 ****1 0.0472 5 C5 -0.1241 0.8258 -0.0374 C.ar 1 ****1 -0.0091 6 C6 -1.3875 1.4266 -0.0264 C.ar 1 ****1 -0.0503 7 C7 1.2911 -1.2277 -0.0512 C.ar 1 ****1 0.2240 8 O1 2.3855 -0.4175 -0.0648 O.2 1 ****1 -0.4372 9 C8 2.2784 0.9906 -0.0640 C.ar 1 ****1 0.1381 10 C9 1.0932 1.6208 -0.0577 C.ar 1 ****1 -0.0108 11 N1 1.3901 -2.5130 -0.0547 N.2 1 ****1 -0.2500 12 C10 2.7406 -3.0661 -0.0813 C.3 1 ****1 0.0431 13 C11 2.6254 -4.5888 -0.0817 C.3 1 ****1 -0.0361 14 C12 3.9912 -5.2526 -0.1123 C.3 1 ****1 -0.0636 15 C13 3.5760 1.6956 -0.0814 C.ar 1 ****1 0.0174 16 C14 4.6915 1.1022 -0.6943 C.ar 1 ****1 -0.0511 17 C15 5.9327 1.7440 -0.6996 C.ar 1 ****1 -0.0611 18 C16 6.0770 2.9865 -0.0879 C.ar 1 ****1 -0.0617 19 C17 4.9837 3.5872 0.5308 C.ar 1 ****1 -0.0611 20 C18 3.7436 2.9442 0.5368 C.ar 1 ****1 -0.0511 21 O2 -3.6325 -1.4398 0.0169 O.3 1 ****1 -0.4951 22 C19 -3.5332 -2.8616 0.0521 C.3 1 ****1 0.0788 23 H -3.4691 1.0806 0.0004 H 1 ****1 0.0654 24 H -1.1032 -2.3841 -0.0227 H 1 ****1 0.0662 25 H -1.4699 2.4553 -0.0313 H 1 ****1 0.0625 26 H 1.0468 2.6517 -0.0672 H 1 ****1 0.0661 27 H 3.2827 -2.7429 0.7828 H 1 ****1 0.0509 28 H 3.2627 -2.7319 -0.9535 H 1 ****1 0.0509 29 H 2.0711 -4.8948 -0.9443 H 1 ****1 0.0280 30 H 2.1282 -4.8871 0.8175 H 1 ****1 0.0280 31 H 4.5067 -4.9671 -1.0055 H 1 ****1 0.0230 32 H 3.8716 -6.3157 -0.0940 H 1 ****1 0.0230 33 H 4.5576 -4.9426 0.7409 H 1 ****1 0.0230 34 H 4.5933 0.1798 -1.1466 H 1 ****1 0.0625 35 H 6.7427 1.2971 -1.1570 H 1 ****1 0.0618 36 H 6.9931 3.4616 -0.0932 H 1 ****1 0.0618 37 H 5.0897 4.5077 0.9852 H 1 ****1 0.0618 38 H 2.9397 3.3937 1.0022 H 1 ****1 0.0625 39 H -4.5147 -3.2874 0.0659 H 1 ****1 0.0660 40 H -3.0024 -3.1605 0.9317 H 1 ****1 0.0660 41 H -3.0080 -3.2040 -0.8150 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 21 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 15 1 14 10 5 ar 15 11 12 1 16 12 13 1 17 13 14 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 15 ar 24 21 22 1 25 1 23 1 26 3 24 1 27 6 25 1 28 10 26 1 29 12 27 1 30 12 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 20 38 1 41 22 39 1 42 22 40 1 43 22 41 1 @MOLECULE DC-LH-0000617 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8624 0.5251 -0.1480 C.ar 1 ****1 -0.0612 2 C2 -2.5721 -0.8376 -0.1613 C.ar 1 ****1 -0.0610 3 C3 -1.2444 -1.2686 -0.1275 C.ar 1 ****1 -0.0489 4 C4 -0.2015 -0.3312 -0.0827 C.ar 1 ****1 0.0438 5 C5 -0.4899 1.0348 -0.0747 C.ar 1 ****1 -0.0093 6 C6 -1.8264 1.4607 -0.1058 C.ar 1 ****1 -0.0537 7 C7 1.2085 -0.7936 -0.0168 C.ar 1 ****1 0.2239 8 O1 2.1691 0.1796 0.0152 O.2 1 ****1 -0.4372 9 C8 1.8590 1.5650 -0.0064 C.ar 1 ****1 0.1381 10 C9 0.5936 2.0055 -0.0340 C.ar 1 ****1 -0.0108 11 N1 1.5048 -2.0509 0.0199 N.2 1 ****1 -0.2497 12 C10 2.9270 -2.3731 0.1454 C.3 1 ****1 0.0462 13 C11 3.0734 -3.8692 0.1708 C.3 1 ****1 -0.0214 14 C12 3.0354 2.4650 0.0340 C.ar 1 ****1 0.0174 15 C13 3.0235 3.7350 -0.5686 C.ar 1 ****1 -0.0511 16 C14 4.1471 4.5678 -0.5226 C.ar 1 ****1 -0.0611 17 C15 5.3060 4.1414 0.1192 C.ar 1 ****1 -0.0617 18 C16 5.3428 2.8823 0.7119 C.ar 1 ****1 -0.0611 19 C17 4.2181 2.0514 0.6673 C.ar 1 ****1 -0.0511 20 C18 2.4698 -4.6900 1.2844 C.3 1 ****1 -0.0482 21 C19 3.9616 -4.5472 1.1908 C.3 1 ****1 -0.0482 22 H -3.8439 0.8433 -0.1694 H 1 ****1 0.0618 23 H -3.3381 -1.5282 -0.1962 H 1 ****1 0.0618 24 H -1.0300 -2.2780 -0.1354 H 1 ****1 0.0625 25 H -2.0448 2.4692 -0.0974 H 1 ****1 0.0624 26 H 0.3907 3.0173 -0.0265 H 1 ****1 0.0661 27 H 3.3134 -1.9566 1.0521 H 1 ****1 0.0512 28 H 3.4712 -1.9642 -0.6802 H 1 ****1 0.0512 29 H 3.0048 -3.8716 -0.8970 H 1 ****1 0.0318 30 H 2.1717 4.0587 -1.0530 H 1 ****1 0.0625 31 H 4.1163 5.4996 -0.9652 H 1 ****1 0.0618 32 H 6.1344 4.7557 0.1555 H 1 ****1 0.0618 33 H 6.2017 2.5611 1.1853 H 1 ****1 0.0618 34 H 4.2585 1.1187 1.1072 H 1 ****1 0.0625 35 H 2.0084 -5.6302 1.0653 H 1 ****1 0.0269 36 H 1.7405 -4.5083 2.0460 H 1 ****1 0.0269 37 H 4.5621 -5.3851 0.9041 H 1 ****1 0.0269 38 H 4.7332 -4.2216 1.8567 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 14 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 20 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 20 21 1 24 21 13 1 25 1 22 1 26 2 23 1 27 3 24 1 28 6 25 1 29 10 26 1 30 12 27 1 31 12 28 1 32 13 29 1 33 15 30 1 34 16 31 1 35 17 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 21 38 1 @MOLECULE DC-LH-0000618 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7116 0.5960 0.0196 C.ar 1 ****1 -0.0612 2 C2 -2.5597 -0.7894 0.0217 C.ar 1 ****1 -0.0610 3 C3 -1.2824 -1.3509 -0.0219 C.ar 1 ****1 -0.0489 4 C4 -0.1515 -0.5241 -0.0672 C.ar 1 ****1 0.0438 5 C5 -0.3038 0.8646 -0.0714 C.ar 1 ****1 -0.0093 6 C6 -1.5878 1.4223 -0.0275 C.ar 1 ****1 -0.0537 7 C7 1.2073 -1.1190 -0.0956 C.ar 1 ****1 0.2242 8 O1 2.2576 -0.2492 -0.1401 O.2 1 ****1 -0.4371 9 C8 2.0837 1.1551 -0.1330 C.ar 1 ****1 0.1381 10 C9 0.8718 1.7201 -0.1108 C.ar 1 ****1 -0.0108 11 N1 1.3801 -2.3993 -0.0757 N.2 1 ****1 -0.2452 12 C10 2.7609 -2.8886 -0.0740 C.3 1 ****1 0.0684 13 C11 3.3039 -3.0886 1.3213 C.ar 1 ****1 -0.0261 14 C12 3.3420 1.9296 -0.1613 C.ar 1 ****1 0.0174 15 C13 3.4476 3.1801 0.4691 C.ar 1 ****1 -0.0511 16 C14 4.6435 3.9024 0.4390 C.ar 1 ****1 -0.0611 17 C15 5.7568 3.3793 -0.2118 C.ar 1 ****1 -0.0617 18 C16 5.6771 2.1331 -0.8282 C.ar 1 ****1 -0.0611 19 C17 4.4792 1.4130 -0.8016 C.ar 1 ****1 -0.0511 20 C18 4.4265 -2.3767 1.7647 C.ar 1 ****1 -0.0568 21 C19 4.9264 -2.5738 3.0539 C.ar 1 ****1 -0.0614 22 C20 4.3089 -3.4819 3.9125 C.ar 1 ****1 -0.0617 23 C21 3.1897 -4.1929 3.4841 C.ar 1 ****1 -0.0614 24 C22 2.6893 -3.9969 2.1956 C.ar 1 ****1 -0.0568 25 H -3.6558 1.0112 0.0530 H 1 ****1 0.0618 26 H -3.3910 -1.3999 0.0555 H 1 ****1 0.0618 27 H -1.1705 -2.3768 -0.0207 H 1 ****1 0.0625 28 H -1.7033 2.4478 -0.0301 H 1 ****1 0.0624 29 H 0.7723 2.7472 -0.1214 H 1 ****1 0.0661 30 H 3.3773 -2.1773 -0.5830 H 1 ****1 0.0559 31 H 2.7688 -3.8395 -0.5646 H 1 ****1 0.0559 32 H 2.6298 3.5715 0.9620 H 1 ****1 0.0625 33 H 4.7011 4.8241 0.8996 H 1 ****1 0.0618 34 H 6.6393 3.9136 -0.2376 H 1 ****1 0.0618 35 H 6.5037 1.7406 -1.3054 H 1 ****1 0.0618 36 H 4.4304 0.4891 -1.2589 H 1 ****1 0.0625 37 H 4.8871 -1.7018 1.1342 H 1 ****1 0.0621 38 H 5.7546 -2.0462 3.3714 H 1 ****1 0.0618 39 H 4.6802 -3.6274 4.8643 H 1 ****1 0.0618 40 H 2.7307 -4.8644 4.1193 H 1 ****1 0.0618 41 H 1.8596 -4.5253 1.8836 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 14 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 13 20 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 13 ar 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 10 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 @MOLECULE DC-LH-0000619 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6772 0.0657 -0.0523 C.ar 1 ****1 -0.0612 2 C2 -2.2371 -1.2557 -0.1017 C.ar 1 ****1 -0.0610 3 C3 -0.8697 -1.5352 -0.0913 C.ar 1 ****1 -0.0489 4 C4 0.0634 -0.4899 -0.0309 C.ar 1 ****1 0.0438 5 C5 -0.3777 0.8344 0.0156 C.ar 1 ****1 -0.0093 6 C6 -1.7513 1.1088 0.0044 C.ar 1 ****1 -0.0537 7 C7 1.5174 -0.7884 0.0017 C.ar 1 ****1 0.2243 8 O1 2.3593 0.2818 0.0698 O.2 1 ****1 -0.4371 9 C8 1.8967 1.6215 0.0782 C.ar 1 ****1 0.1381 10 C9 0.5907 1.9176 0.0694 C.ar 1 ****1 -0.0108 11 N1 1.9408 -2.0047 -0.0240 N.2 1 ****1 -0.2441 12 C10 3.3618 -2.3683 0.0415 C.3 1 ****1 0.0571 13 C11 4.1610 -1.7774 -1.1249 C.3 1 ****1 -0.0402 14 C12 2.9598 2.6499 0.1117 C.ar 1 ****1 0.0174 15 C13 4.1874 2.3879 0.7384 C.ar 1 ****1 -0.0511 16 C14 5.2009 3.3517 0.7704 C.ar 1 ****1 -0.0611 17 C15 5.0045 4.5929 0.1711 C.ar 1 ****1 -0.0617 18 C16 3.7987 4.8688 -0.4661 C.ar 1 ****1 -0.0611 19 C17 2.7881 3.9034 -0.5001 C.ar 1 ****1 -0.0511 20 C18 3.9579 -1.9877 1.4011 C.3 1 ****1 -0.0402 21 C19 3.4003 -3.9039 -0.0848 C.3 1 ****1 -0.0402 22 H -3.6881 0.2731 -0.0577 H 1 ****1 0.0618 23 H -2.9216 -2.0268 -0.1459 H 1 ****1 0.0618 24 H -0.5443 -2.5138 -0.1283 H 1 ****1 0.0625 25 H -2.0802 2.0864 0.0382 H 1 ****1 0.0624 26 H 0.2763 2.9000 0.1003 H 1 ****1 0.0661 27 H 4.1498 -0.7095 -1.0602 H 1 ****1 0.0253 28 H 3.7201 -2.0834 -2.0506 H 1 ****1 0.0253 29 H 5.1713 -2.1270 -1.0783 H 1 ****1 0.0253 30 H 4.3452 1.4699 1.1826 H 1 ****1 0.0625 31 H 6.0961 3.1422 1.2393 H 1 ****1 0.0618 32 H 5.7504 5.3056 0.1993 H 1 ****1 0.0618 33 H 3.6503 5.7866 -0.9139 H 1 ****1 0.0618 34 H 1.9008 4.1149 -0.9827 H 1 ****1 0.0625 35 H 3.9420 -0.9236 1.5122 H 1 ****1 0.0253 36 H 4.9676 -2.3373 1.4582 H 1 ****1 0.0253 37 H 3.3804 -2.4366 2.1820 H 1 ****1 0.0253 38 H 2.9881 -4.1946 -1.0285 H 1 ****1 0.0253 39 H 2.8261 -4.3413 0.7051 H 1 ****1 0.0253 40 H 4.4133 -4.2419 -0.0187 H 1 ****1 0.0253 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 14 1 13 10 5 ar 14 11 12 1 15 12 13 1 16 12 20 1 17 12 21 1 18 14 15 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 14 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 10 26 1 29 13 27 1 30 13 28 1 31 13 29 1 32 15 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE DC-LH-0000620 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5667 -0.4063 0.2166 C.ar 1 ****1 -0.0612 2 C2 -1.8435 -1.5976 0.2097 C.ar 1 ****1 -0.0610 3 C3 -0.4569 -1.5703 0.0524 C.ar 1 ****1 -0.0489 4 C4 0.2102 -0.3464 -0.0991 C.ar 1 ****1 0.0442 5 C5 -0.5145 0.8491 -0.0914 C.ar 1 ****1 -0.0093 6 C6 -1.9057 0.8143 0.0659 C.ar 1 ****1 -0.0537 7 C7 1.6860 -0.3165 -0.2566 C.ar 1 ****1 0.2288 8 O1 2.2627 0.9180 -0.3216 O.2 1 ****1 -0.4368 9 C8 1.5095 2.1130 -0.3944 C.ar 1 ****1 0.1381 10 C9 0.1774 2.1174 -0.2684 C.ar 1 ****1 -0.0108 11 N1 2.3792 -1.4143 -0.3135 N.2 1 ****1 -0.2126 12 C10 3.7803 -1.3962 -0.4243 C.ar 1 ****1 0.0677 13 C11 2.3180 3.3276 -0.6300 C.ar 1 ****1 0.0174 14 C12 3.6334 3.4064 -0.1473 C.ar 1 ****1 -0.0511 15 C13 4.4210 4.5361 -0.3884 C.ar 1 ****1 -0.0611 16 C14 3.9070 5.6023 -1.1220 C.ar 1 ****1 -0.0617 17 C15 2.6091 5.5370 -1.6208 C.ar 1 ****1 -0.0611 18 C16 1.8229 4.4063 -1.3811 C.ar 1 ****1 -0.0511 19 C17 4.4880 -0.5760 -1.3113 C.ar 1 ****1 -0.0362 20 C18 5.8845 -0.6158 -1.3670 C.ar 1 ****1 -0.0598 21 C19 6.5893 -1.5102 -0.5649 C.ar 1 ****1 -0.0616 22 C20 5.8976 -2.3663 0.2881 C.ar 1 ****1 -0.0598 23 C21 4.5029 -2.3066 0.3544 C.ar 1 ****1 -0.0362 24 H -3.5919 -0.4263 0.3331 H 1 ****1 0.0618 25 H -2.3328 -2.4994 0.3209 H 1 ****1 0.0618 26 H 0.0784 -2.4526 0.0475 H 1 ****1 0.0625 27 H -2.4445 1.6944 0.0704 H 1 ****1 0.0624 28 H -0.3499 3.0040 -0.2962 H 1 ****1 0.0661 29 H 4.0249 2.6193 0.3932 H 1 ****1 0.0625 30 H 5.3848 4.5800 -0.0221 H 1 ****1 0.0618 31 H 4.4865 6.4384 -1.2953 H 1 ****1 0.0618 32 H 2.2269 6.3240 -2.1681 H 1 ****1 0.0618 33 H 0.8645 4.3635 -1.7615 H 1 ****1 0.0625 34 H 3.9719 0.0667 -1.9323 H 1 ****1 0.0639 35 H 6.3934 0.0180 -2.0029 H 1 ****1 0.0618 36 H 7.6203 -1.5382 -0.6026 H 1 ****1 0.0618 37 H 6.4141 -3.0440 0.8704 H 1 ****1 0.0618 38 H 3.9974 -2.9448 0.9886 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 5 ar 14 11 12 1 15 12 19 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 12 ar 27 1 24 1 28 2 25 1 29 3 26 1 30 6 27 1 31 10 28 1 32 14 29 1 33 15 30 1 34 16 31 1 35 17 32 1 36 18 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 @MOLECULE DC-LH-0000621 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0425 -2.1779 -0.3286 C.ar 1 ****1 -0.0612 2 C2 -2.2415 -3.0914 0.3580 C.ar 1 ****1 -0.0610 3 C3 -0.8797 -2.8349 0.5418 C.ar 1 ****1 -0.0489 4 C4 -0.3108 -1.6518 0.0414 C.ar 1 ****1 0.0441 5 C5 -1.1227 -0.7328 -0.6348 C.ar 1 ****1 -0.0096 6 C6 -2.4838 -1.0016 -0.8226 C.ar 1 ****1 -0.0538 7 C7 1.1401 -1.3591 0.2277 C.ar 1 ****1 0.2283 8 O1 1.5670 -0.1749 -0.2969 O.2 1 ****1 -0.4417 9 C8 0.7362 0.7566 -0.9704 C.ar 1 ****1 0.1081 10 C9 -0.5604 0.5165 -1.1333 C.ar 1 ****1 -0.0156 11 N1 1.9519 -2.1725 0.8465 N.2 1 ****1 -0.2127 12 C10 3.3215 -1.8599 1.0037 C.ar 1 ****1 0.0677 13 C11 1.4749 2.0070 -1.4000 C.3 1 ****1 0.0056 14 C12 4.1017 -1.2137 0.0334 C.ar 1 ****1 -0.0362 15 C13 5.4579 -0.9472 0.2365 C.ar 1 ****1 -0.0598 16 C14 6.0758 -1.3515 1.4132 C.ar 1 ****1 -0.0616 17 C15 5.3316 -2.0177 2.3843 C.ar 1 ****1 -0.0598 18 C16 3.9689 -2.2745 2.1768 C.ar 1 ****1 -0.0362 19 C17 0.6310 3.2867 -1.3299 C.3 1 ****1 -0.0462 20 C18 1.3892 4.5439 -1.7736 C.3 1 ****1 -0.0527 21 C19 0.5030 5.8030 -1.7779 C.3 1 ****1 -0.0533 22 C20 -0.0774 6.1369 -0.4006 C.3 1 ****1 -0.0559 23 C21 -0.9469 7.3849 -0.4121 C.3 1 ****1 -0.0653 24 H -4.0459 -2.3733 -0.4698 H 1 ****1 0.0618 25 H -2.6560 -3.9596 0.7313 H 1 ****1 0.0618 26 H -0.2910 -3.5161 1.0462 H 1 ****1 0.0625 27 H -3.0759 -0.3251 -1.3293 H 1 ****1 0.0624 28 H -1.1630 1.2071 -1.6077 H 1 ****1 0.0657 29 H 1.8013 1.8744 -2.4103 H 1 ****1 0.0343 30 H 2.2885 2.1355 -0.7171 H 1 ****1 0.0343 31 H 3.6616 -0.9272 -0.8550 H 1 ****1 0.0639 32 H 6.0004 -0.4504 -0.4873 H 1 ****1 0.0618 33 H 7.0782 -1.1597 1.5668 H 1 ****1 0.0618 34 H 5.7849 -2.3234 3.2596 H 1 ****1 0.0618 35 H 3.4324 -2.7779 2.9005 H 1 ****1 0.0639 36 H 0.3084 3.4248 -0.3191 H 1 ****1 0.0269 37 H -0.1902 3.1598 -2.0040 H 1 ****1 0.0269 38 H 1.7640 4.3859 -2.7633 H 1 ****1 0.0265 39 H 2.1802 4.7083 -1.0720 H 1 ****1 0.0265 40 H -0.3069 5.6465 -2.4594 H 1 ****1 0.0265 41 H 1.1211 6.6260 -2.0705 H 1 ****1 0.0265 42 H 0.7315 6.2904 0.2828 H 1 ****1 0.0263 43 H -0.6972 5.3161 -0.1055 H 1 ****1 0.0263 44 H -0.3566 8.2282 -0.7041 H 1 ****1 0.0230 45 H -1.3459 7.5506 0.5668 H 1 ****1 0.0230 46 H -1.7499 7.2538 -1.1070 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 5 ar 14 11 12 1 15 12 14 ar 16 13 19 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 12 ar 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 10 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @MOLECULE DC-LH-0000622 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8761 -1.5240 0.1054 C.ar 1 ****1 -0.0612 2 C2 -2.0642 -2.6410 0.3035 C.ar 1 ****1 -0.0610 3 C3 -0.6754 -2.5031 0.2985 C.ar 1 ****1 -0.0489 4 C4 -0.0920 -1.2441 0.0951 C.ar 1 ****1 0.0441 5 C5 -0.9070 -0.1254 -0.1111 C.ar 1 ****1 -0.0096 6 C6 -2.3005 -0.2703 -0.1043 C.ar 1 ****1 -0.0538 7 C7 1.3871 -1.0926 0.1199 C.ar 1 ****1 0.2284 8 O1 1.8601 0.1862 0.0250 O.2 1 ****1 -0.4417 9 C8 1.0258 1.2927 -0.2609 C.ar 1 ****1 0.1081 10 C9 -0.3050 1.1790 -0.3280 C.ar 1 ****1 -0.0156 11 N1 2.1654 -2.1255 0.2446 N.2 1 ****1 -0.2124 12 C10 3.5701 -2.0196 0.3116 C.ar 1 ****1 0.0706 13 C11 1.7596 2.5936 -0.4474 C.3 1 ****1 0.0056 14 C12 4.3147 -1.1676 -0.5174 C.ar 1 ****1 -0.0359 15 C13 5.7076 -1.0989 -0.4311 C.ar 1 ****1 -0.0597 16 C14 6.3894 -1.9230 0.4561 C.ar 1 ****1 -0.0614 17 C15 5.6762 -2.8161 1.2529 C.ar 1 ****1 -0.0568 18 C16 4.2721 -2.8708 1.1892 C.ar 1 ****1 -0.0250 19 C17 2.7218 2.5638 -1.6405 C.3 1 ****1 -0.0462 20 C18 3.4720 3.8848 -1.8436 C.3 1 ****1 -0.0527 21 C19 4.3409 4.3357 -0.6633 C.3 1 ****1 -0.0533 22 C20 5.3914 3.3251 -0.1945 C.3 1 ****1 -0.0559 23 C21 6.4293 2.9966 -1.2558 C.3 1 ****1 -0.0653 24 C22 3.5368 -3.8715 2.0372 C.3 1 ****1 -0.0377 25 H -3.9031 -1.6249 0.1139 H 1 ****1 0.0618 26 H -2.4903 -3.5688 0.4536 H 1 ****1 0.0618 27 H -0.0758 -3.3301 0.4450 H 1 ****1 0.0625 28 H -2.9036 0.5535 -0.2549 H 1 ****1 0.0624 29 H -0.8934 2.0024 -0.5300 H 1 ****1 0.0657 30 H 2.3206 2.8005 0.4399 H 1 ****1 0.0343 31 H 1.0296 3.3520 -0.6395 H 1 ****1 0.0343 32 H 3.8225 -0.5781 -1.2068 H 1 ****1 0.0639 33 H 6.2297 -0.4366 -1.0258 H 1 ****1 0.0618 34 H 7.4180 -1.8737 0.5245 H 1 ****1 0.0618 35 H 6.1831 -3.4439 1.8963 H 1 ****1 0.0621 36 H 2.1594 2.3524 -2.5258 H 1 ****1 0.0269 37 H 3.4539 1.8097 -1.4400 H 1 ****1 0.0269 38 H 2.7482 4.6500 -2.0321 H 1 ****1 0.0265 39 H 4.1449 3.7194 -2.6590 H 1 ****1 0.0265 40 H 3.6929 4.5447 0.1622 H 1 ****1 0.0265 41 H 4.8871 5.1883 -1.0092 H 1 ****1 0.0265 42 H 4.8918 2.4204 0.0828 H 1 ****1 0.0263 43 H 5.9112 3.7687 0.6289 H 1 ****1 0.0263 44 H 5.9471 2.5491 -2.0997 H 1 ****1 0.0230 45 H 7.1482 2.3144 -0.8526 H 1 ****1 0.0230 46 H 6.9229 3.8951 -1.5621 H 1 ****1 0.0230 47 H 4.2382 -4.4193 2.6313 H 1 ****1 0.0278 48 H 2.9994 -4.5477 1.4058 H 1 ****1 0.0278 49 H 2.8498 -3.3595 2.6781 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 5 ar 14 11 12 1 15 12 14 ar 16 13 19 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 12 ar 22 18 24 1 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 10 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 @MOLECULE DC-LH-0000623 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1047 -3.4042 0.0145 C.ar 1 ****1 -0.0612 2 C2 -0.8428 -3.9777 -0.1829 C.ar 1 ****1 -0.0610 3 C3 0.3058 -3.1843 -0.1975 C.ar 1 ****1 -0.0489 4 C4 0.2085 -1.7903 -0.0559 C.ar 1 ****1 0.0441 5 C5 -1.0722 -1.2263 0.1802 C.ar 1 ****1 -0.0096 6 C6 -2.2136 -2.0403 0.2178 C.ar 1 ****1 -0.0538 7 C7 1.3978 -0.9028 -0.2147 C.ar 1 ****1 0.2283 8 O1 1.0359 0.4027 -0.3788 O.2 1 ****1 -0.4417 9 C8 -0.2301 0.9859 -0.0595 C.ar 1 ****1 0.1081 10 C9 -1.2488 0.2266 0.2598 C.ar 1 ****1 -0.0156 11 N1 2.6630 -1.2930 -0.2718 N.2 1 ****1 -0.2126 12 C10 3.7553 -0.3667 -0.4273 C.ar 1 ****1 0.0680 13 C11 -0.2953 2.4985 -0.2971 C.3 1 ****1 0.0056 14 C12 3.5990 1.0211 -0.3433 C.ar 1 ****1 -0.0362 15 C13 4.5825 1.9888 -0.5358 C.ar 1 ****1 -0.0595 16 C14 5.8719 1.5810 -0.7415 C.ar 1 ****1 -0.0587 17 C15 6.1284 0.2147 -0.7599 C.ar 1 ****1 -0.0484 18 C16 5.0977 -0.7631 -0.6063 C.ar 1 ****1 -0.0333 19 C17 0.9259 3.3727 -0.0039 C.3 1 ****1 -0.0462 20 C18 0.8236 4.8089 -0.5222 C.3 1 ****1 -0.0527 21 C19 0.4796 4.9955 -2.0123 C.3 1 ****1 -0.0533 22 C20 1.5246 4.5390 -3.0438 C.3 1 ****1 -0.0559 23 C21 1.7763 3.0424 -3.1506 C.3 1 ****1 -0.0653 24 C22 5.5325 -2.1975 -0.6528 C.3 1 ****1 -0.0396 25 H -2.9498 -3.9964 0.0084 H 1 ****1 0.0618 26 H -0.7609 -4.9974 -0.3189 H 1 ****1 0.0618 27 H 1.2319 -3.6247 -0.3132 H 1 ****1 0.0625 28 H -3.1387 -1.6199 0.3978 H 1 ****1 0.0624 29 H -2.1469 0.6382 0.5580 H 1 ****1 0.0657 30 H -1.0949 2.8720 0.3080 H 1 ****1 0.0343 31 H -0.4040 2.5762 -1.3587 H 1 ****1 0.0343 32 H 2.6533 1.3649 -0.1140 H 1 ****1 0.0639 33 H 4.3432 2.9926 -0.5235 H 1 ****1 0.0618 34 H 6.6310 2.2666 -0.8787 H 1 ****1 0.0620 35 H 5.3369 -1.7668 -0.6264 H 1 ****1 0.0641 36 H 1.7801 2.9148 -0.4573 H 1 ****1 0.0269 37 H 1.0003 3.4405 1.0614 H 1 ****1 0.0269 38 H 1.7672 5.2823 -0.3476 H 1 ****1 0.0265 39 H -0.0022 5.2357 0.0077 H 1 ****1 0.0265 40 H 0.3051 6.0389 -2.1728 H 1 ****1 0.0265 41 H -0.3646 4.3598 -2.1792 H 1 ****1 0.0265 42 H 2.4536 5.0061 -2.7916 H 1 ****1 0.0263 43 H 1.1223 4.8232 -3.9937 H 1 ****1 0.0263 44 H 2.1831 2.6825 -2.2287 H 1 ****1 0.0230 45 H 2.4687 2.8529 -3.9440 H 1 ****1 0.0230 46 H 0.8542 2.5393 -3.3541 H 1 ****1 0.0230 47 H 6.4165 -2.7888 -0.7703 H 1 ****1 0.0278 48 H 4.8415 -2.4294 -1.4362 H 1 ****1 0.0278 49 H 5.0831 -2.4122 0.2943 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 5 ar 14 11 12 1 15 12 14 ar 16 13 19 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 24 1 22 18 12 ar 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 10 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 @MOLECULE DC-LH-0000624 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8540 -2.5021 0.4532 C.ar 1 ****1 -0.0612 2 C2 -1.9335 -3.4510 0.0085 C.ar 1 ****1 -0.0610 3 C3 -0.5841 -3.1164 -0.0895 C.ar 1 ****1 -0.0489 4 C4 -0.0927 -1.8848 0.3918 C.ar 1 ****1 0.0441 5 C5 -0.9943 -0.9937 1.0345 C.ar 1 ****1 -0.0096 6 C6 -2.3800 -1.2835 0.9580 C.ar 1 ****1 -0.0538 7 C7 1.2996 -1.4144 0.0158 C.ar 1 ****1 0.2283 8 O1 1.6353 -0.2287 0.6019 O.2 1 ****1 -0.4417 9 C8 0.7401 0.7484 0.9641 C.ar 1 ****1 0.1081 10 C9 -0.5106 0.3680 1.4089 C.ar 1 ****1 -0.0156 11 N1 2.0960 -2.0093 -0.8088 N.2 1 ****1 -0.2127 12 C10 3.4014 -1.5110 -1.1484 C.ar 1 ****1 0.0677 13 C11 1.0752 2.1638 0.5239 C.3 1 ****1 0.0056 14 C12 3.9145 -0.2492 -0.8225 C.ar 1 ****1 -0.0359 15 C13 5.2351 0.1290 -1.0787 C.ar 1 ****1 -0.0568 16 C14 6.0997 -0.7242 -1.7507 C.ar 1 ****1 -0.0503 17 C15 5.6013 -1.9686 -2.1537 C.ar 1 ****1 -0.0568 18 C16 4.2729 -2.3503 -1.8682 C.ar 1 ****1 -0.0359 19 C17 -0.0477 3.2018 0.2838 C.3 1 ****1 -0.0462 20 C18 -1.1327 3.0008 -0.8143 C.3 1 ****1 -0.0527 21 C19 -2.0594 1.7837 -0.8670 C.3 1 ****1 -0.0533 22 C20 -1.4751 0.4950 -1.4483 C.3 1 ****1 -0.0559 23 C21 -0.9013 0.2794 -2.8168 C.3 1 ****1 -0.0653 24 C22 7.5217 -0.3035 -1.9691 C.3 1 ****1 -0.0397 25 H -3.8671 -2.6941 0.4112 H 1 ****1 0.0618 26 H -2.2510 -4.3990 -0.2475 H 1 ****1 0.0618 27 H 0.0707 -3.7851 -0.5242 H 1 ****1 0.0625 28 H -3.0587 -0.5775 1.2832 H 1 ****1 0.0624 29 H -1.0903 1.0026 1.9799 H 1 ****1 0.0657 30 H 1.6146 2.0784 -0.3962 H 1 ****1 0.0343 31 H 1.5917 2.5621 1.3721 H 1 ****1 0.0343 32 H 3.2868 0.4345 -0.3713 H 1 ****1 0.0639 33 H 5.5713 1.0528 -0.7648 H 1 ****1 0.0621 34 H 6.2159 -2.6183 -2.6686 H 1 ****1 0.0621 35 H 3.9318 -3.2677 -2.1953 H 1 ****1 0.0639 36 H 0.4415 4.1258 0.0565 H 1 ****1 0.0269 37 H -0.6211 3.1264 1.1841 H 1 ****1 0.0269 38 H -0.6107 3.0127 -1.7482 H 1 ****1 0.0265 39 H -1.8236 3.7816 -0.5735 H 1 ****1 0.0265 40 H -2.9094 2.0497 -1.4600 H 1 ****1 0.0265 41 H -2.2787 1.5550 0.1550 H 1 ****1 0.0265 42 H -2.2661 -0.2213 -1.3697 H 1 ****1 0.0263 43 H -0.5669 0.4590 -0.8836 H 1 ****1 0.0263 44 H -1.6905 0.2847 -3.5393 H 1 ****1 0.0230 45 H -0.3962 -0.6634 -2.8473 H 1 ****1 0.0230 46 H -0.2078 1.0630 -3.0403 H 1 ****1 0.0230 47 H 7.6660 0.6823 -1.5789 H 1 ****1 0.0278 48 H 7.7380 -0.3076 -3.0170 H 1 ****1 0.0278 49 H 8.1764 -0.9851 -1.4672 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 5 ar 14 11 12 1 15 12 14 ar 16 13 19 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 24 1 21 17 18 ar 22 18 12 ar 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 10 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 @MOLECULE DC-LH-0000625 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6112 -2.0355 2.5252 C.ar 1 ****1 -0.0612 2 C2 -2.0877 -2.7816 1.4671 C.ar 1 ****1 -0.0610 3 C3 -0.7867 -2.5473 1.0208 C.ar 1 ****1 -0.0489 4 C4 -0.0319 -1.5190 1.5960 C.ar 1 ****1 0.0441 5 C5 -0.5657 -0.7500 2.6347 C.ar 1 ****1 -0.0096 6 C6 -1.8455 -1.0369 3.1248 C.ar 1 ****1 -0.0538 7 C7 1.2885 -1.1565 1.0384 C.ar 1 ****1 0.2283 8 O1 1.6605 0.1414 1.2663 O.2 1 ****1 -0.4417 9 C8 1.1200 0.9299 2.3193 C.ar 1 ****1 0.1081 10 C9 0.1216 0.4542 3.0846 C.ar 1 ****1 -0.0156 11 N1 2.0226 -1.9737 0.3319 N.2 1 ****1 -0.2127 12 C10 3.2601 -1.5144 -0.1752 C.ar 1 ****1 0.0679 13 C11 1.7295 2.2999 2.3741 C.3 1 ****1 0.0056 14 C12 3.5905 -1.7659 -1.5064 C.ar 1 ****1 -0.0327 15 C13 4.7543 -1.2219 -2.0700 C.ar 1 ****1 -0.0179 16 C14 5.6092 -0.4331 -1.2975 C.ar 1 ****1 0.1202 17 C15 5.3220 -0.2333 0.0474 C.ar 1 ****1 -0.0179 18 C16 4.1768 -0.8066 0.6109 C.ar 1 ****1 -0.0327 19 C17 1.6110 3.0445 3.7038 C.3 1 ****1 -0.0462 20 C18 2.0198 4.5135 3.5985 C.3 1 ****1 -0.0527 21 C19 1.9396 5.2876 4.9242 C.3 1 ****1 -0.0533 22 C20 0.5417 5.5682 5.4868 C.3 1 ****1 -0.0559 23 C21 -0.2169 4.3709 6.0424 C.3 1 ****1 -0.0653 24 O2 6.6745 0.1082 -1.9644 O.3 1 ****1 -0.4951 25 C22 7.7668 0.5183 -1.1490 C.3 1 ****1 0.0788 26 H -3.5675 -2.2241 2.8641 H 1 ****1 0.0618 27 H -2.6644 -3.5077 1.0142 H 1 ****1 0.0618 28 H -0.3831 -3.1294 0.2703 H 1 ****1 0.0625 29 H -2.2213 -0.5099 3.9286 H 1 ****1 0.0624 30 H -0.1491 0.9261 3.9615 H 1 ****1 0.0657 31 H 1.2556 2.8971 1.6233 H 1 ****1 0.0343 32 H 2.7784 2.1502 2.2249 H 1 ****1 0.0343 33 H 2.9726 -2.3583 -2.0829 H 1 ****1 0.0640 34 H 4.9798 -1.4056 -3.0602 H 1 ****1 0.0655 35 H 5.9534 0.3380 0.6305 H 1 ****1 0.0655 36 H 4.0050 -0.7059 1.6235 H 1 ****1 0.0640 37 H 2.2426 2.5645 4.4218 H 1 ****1 0.0269 38 H 0.5827 3.0166 3.9982 H 1 ****1 0.0269 39 H 1.3743 4.9914 2.8915 H 1 ****1 0.0265 40 H 3.0465 4.5256 3.2975 H 1 ****1 0.0265 41 H 2.4225 6.2309 4.7761 H 1 ****1 0.0265 42 H 2.4048 4.6490 5.6458 H 1 ****1 0.0265 43 H -0.0474 5.9901 4.6996 H 1 ****1 0.0263 44 H 0.6966 6.2190 6.3219 H 1 ****1 0.0263 45 H -0.4075 3.6726 5.2544 H 1 ****1 0.0230 46 H -1.1455 4.6996 6.4601 H 1 ****1 0.0230 47 H 0.3692 3.8990 6.8031 H 1 ****1 0.0230 48 H 8.5404 0.9242 -1.7668 H 1 ****1 0.0660 49 H 8.1460 -0.3248 -0.6103 H 1 ****1 0.0660 50 H 7.4350 1.2638 -0.4569 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 5 ar 14 11 12 1 15 12 14 ar 16 13 19 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 24 1 21 17 18 ar 22 18 12 ar 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 24 25 1 28 1 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 10 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 15 34 1 37 17 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 25 48 1 51 25 49 1 52 25 50 1 @MOLECULE DC-LH-0000626 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2009 -2.3348 0.3002 C.ar 1 ****1 -0.0612 2 C2 -1.2699 -3.2700 -0.1643 C.ar 1 ****1 -0.0610 3 C3 0.0493 -2.8900 -0.3918 C.ar 1 ****1 -0.0489 4 C4 0.4471 -1.5706 -0.1616 C.ar 1 ****1 0.0441 5 C5 -0.4825 -0.6302 0.3023 C.ar 1 ****1 -0.0096 6 C6 -1.8149 -1.0141 0.5482 C.ar 1 ****1 -0.0538 7 C7 1.8438 -1.1385 -0.4355 C.ar 1 ****1 0.2283 8 O1 2.0371 0.2158 -0.4912 O.2 1 ****1 -0.4417 9 C8 1.1310 1.1157 0.0885 C.ar 1 ****1 0.1081 10 C9 -0.0743 0.7519 0.5007 C.ar 1 ****1 -0.0156 11 N1 2.8088 -2.0008 -0.6490 N.2 1 ****1 -0.2127 12 C10 4.1358 -1.5909 -0.9166 C.ar 1 ****1 0.0677 13 C11 1.6773 2.5239 0.1277 C.3 1 ****1 0.0056 14 C12 4.9244 -2.3920 -1.7504 C.ar 1 ****1 -0.0357 15 C13 6.2480 -2.0426 -2.0643 C.ar 1 ****1 -0.0481 16 C14 6.8148 -0.8615 -1.5657 C.ar 1 ****1 0.0549 17 C15 6.0478 -0.0780 -0.6984 C.ar 1 ****1 -0.0481 18 C16 4.7526 -0.4650 -0.3550 C.ar 1 ****1 -0.0357 19 C17 3.0148 2.6656 0.8765 C.3 1 ****1 -0.0462 20 C18 3.4524 4.1191 1.0413 C.3 1 ****1 -0.0527 21 C19 2.4335 5.0770 1.6680 C.3 1 ****1 -0.0533 22 C20 2.0572 4.7958 3.1268 C.3 1 ****1 -0.0559 23 C21 1.2691 3.5233 3.4125 C.3 1 ****1 -0.0653 24 C22 8.2104 -0.4184 -1.9237 C.3 1 ****1 0.4174 25 F1 8.8714 -1.2825 -2.7424 F 1 ****1 -0.1659 26 F2 8.2225 0.7852 -2.5637 F 1 ****1 -0.1659 27 F3 9.0047 -0.2601 -0.8276 F 1 ****1 -0.1659 28 H -3.1791 -2.6217 0.4609 H 1 ****1 0.0618 29 H -1.5622 -4.2442 -0.3387 H 1 ****1 0.0618 30 H 0.7344 -3.5833 -0.7308 H 1 ****1 0.0625 31 H -2.4981 -0.3289 0.9071 H 1 ****1 0.0624 32 H -0.7072 1.4314 0.9510 H 1 ****1 0.0657 33 H 0.9556 3.1496 0.6100 H 1 ****1 0.0343 34 H 1.8633 2.8081 -0.8869 H 1 ****1 0.0343 35 H 4.5245 -3.2585 -2.1431 H 1 ****1 0.0639 36 H 6.8096 -2.6623 -2.6689 H 1 ****1 0.0624 37 H 6.4427 0.7927 -0.3097 H 1 ****1 0.0624 38 H 4.2309 0.0967 0.3360 H 1 ****1 0.0639 39 H 3.7699 2.1418 0.3286 H 1 ****1 0.0269 40 H 2.8788 2.2582 1.8565 H 1 ****1 0.0269 41 H 3.6976 4.4962 0.0704 H 1 ****1 0.0265 42 H 4.2716 4.0902 1.7290 H 1 ****1 0.0265 43 H 1.5381 5.0306 1.0840 H 1 ****1 0.0265 44 H 2.9044 6.0378 1.6712 H 1 ****1 0.0265 45 H 1.4708 5.6214 3.4723 H 1 ****1 0.0263 46 H 2.9915 4.6590 3.6300 H 1 ****1 0.0263 47 H 0.3118 3.5826 2.9382 H 1 ****1 0.0230 48 H 1.1377 3.4147 4.4688 H 1 ****1 0.0230 49 H 1.8045 2.6790 3.0310 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 5 ar 14 11 12 1 15 12 14 ar 16 13 19 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 24 1 21 17 18 ar 22 18 12 ar 23 19 20 1 24 20 21 1 25 21 22 1 26 22 23 1 27 24 25 1 28 24 26 1 29 24 27 1 30 1 28 1 31 2 29 1 32 3 30 1 33 6 31 1 34 10 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 15 36 1 39 17 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 23 49 1 @MOLECULE DC-LH-0000627 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8124 -2.1339 0.1986 C.ar 1 ****1 -0.0612 2 C2 -2.0326 -3.2373 0.5584 C.ar 1 ****1 -0.0610 3 C3 -0.6599 -3.0901 0.8025 C.ar 1 ****1 -0.0489 4 C4 -0.0566 -1.8406 0.6599 C.ar 1 ****1 0.0441 5 C5 -0.8432 -0.7429 0.2715 C.ar 1 ****1 -0.0096 6 C6 -2.2214 -0.8864 0.0644 C.ar 1 ****1 -0.0538 7 C7 1.3996 -1.6357 0.9086 C.ar 1 ****1 0.2283 8 O1 1.8516 -0.3617 0.7209 O.2 1 ****1 -0.4417 9 C8 1.0466 0.7360 0.3586 C.ar 1 ****1 0.1081 10 C9 -0.2482 0.5663 0.0947 C.ar 1 ****1 -0.0156 11 N1 2.2124 -2.5803 1.2925 N.2 1 ****1 -0.2126 12 C10 3.5730 -2.2651 1.5471 C.ar 1 ****1 0.0706 13 C11 1.8074 2.0378 0.3299 C.3 1 ****1 0.0056 14 C12 3.9840 -1.1006 2.1970 C.ar 1 ****1 -0.0181 15 C13 5.3318 -0.8323 2.3553 C.ar 1 ****1 0.0296 16 N2 6.3026 -1.6803 1.9826 N.ar 1 ****1 -0.2631 17 C14 5.9017 -2.8402 1.4192 C.ar 1 ****1 0.0296 18 C15 4.5738 -3.1694 1.1678 C.ar 1 ****1 -0.0181 19 C16 0.9971 3.2944 -0.0120 C.3 1 ****1 -0.0462 20 C17 -0.0426 3.6406 1.0694 C.3 1 ****1 -0.0527 21 C18 -0.9243 4.8399 0.7438 C.3 1 ****1 -0.0533 22 C19 -1.7423 4.7005 -0.5430 C.3 1 ****1 -0.0559 23 C20 -2.6318 5.9174 -0.7588 C.3 1 ****1 -0.0653 24 H -3.8248 -2.2475 0.0334 H 1 ****1 0.0618 25 H -2.4710 -4.1676 0.6449 H 1 ****1 0.0618 26 H -0.0960 -3.9060 1.0876 H 1 ****1 0.0625 27 H -2.7951 -0.0663 -0.1872 H 1 ****1 0.0624 28 H -0.8217 1.3595 -0.2323 H 1 ****1 0.0657 29 H 2.5855 1.9440 -0.3986 H 1 ****1 0.0343 30 H 2.1533 2.1867 1.3315 H 1 ****1 0.0343 31 H 3.2810 -0.4381 2.5602 H 1 ****1 0.0654 32 H 5.6049 0.0666 2.7823 H 1 ****1 0.0830 33 H 6.6270 -3.5263 1.1583 H 1 ****1 0.0830 34 H 4.3306 -4.0622 0.7110 H 1 ****1 0.0654 35 H 0.4870 3.1317 -0.9383 H 1 ****1 0.0269 36 H 1.6820 4.1138 -0.0773 H 1 ****1 0.0269 37 H 0.4799 3.8484 1.9797 H 1 ****1 0.0265 38 H -0.6957 2.7962 1.1421 H 1 ****1 0.0265 39 H -0.2952 5.7001 0.6476 H 1 ****1 0.0265 40 H -1.6301 4.9228 1.5438 H 1 ****1 0.0265 41 H -2.3557 3.8264 -0.4747 H 1 ****1 0.0263 42 H -1.0670 4.6211 -1.3692 H 1 ****1 0.0263 43 H -3.3137 6.0105 0.0605 H 1 ****1 0.0230 44 H -3.1818 5.8002 -1.6691 H 1 ****1 0.0230 45 H -2.0250 6.7966 -0.8194 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 5 ar 14 11 12 1 15 12 14 ar 16 13 19 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 12 ar 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 10 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 17 33 1 36 18 34 1 37 19 35 1 38 19 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 23 45 1 @MOLECULE DC-LH-0000628 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8907 0.3763 0.0989 C.ar 1 ****1 -0.0612 2 C2 -2.7392 -1.0093 0.0702 C.ar 1 ****1 -0.0610 3 C3 -1.4626 -1.5732 0.0063 C.ar 1 ****1 -0.0489 4 C4 -0.3260 -0.7486 -0.0308 C.ar 1 ****1 0.0442 5 C5 -0.4809 0.6426 0.0072 C.ar 1 ****1 -0.0096 6 C6 -1.7634 1.1999 0.0709 C.ar 1 ****1 -0.0538 7 C7 1.0374 -1.3453 -0.1244 C.ar 1 ****1 0.2301 8 O1 2.0694 -0.4531 -0.1816 O.2 1 ****1 -0.4416 9 C8 1.8997 0.9502 -0.1101 C.ar 1 ****1 0.1081 10 C9 0.6904 1.5089 -0.0182 C.ar 1 ****1 -0.0156 11 N1 1.2198 -2.6334 -0.1360 N.2 1 ****1 -0.1861 12 C10 2.4931 -3.0880 -0.2722 C.ar 1 ****1 0.1957 13 C11 3.1975 1.7200 -0.1600 C.3 1 ****1 0.0056 14 C12 4.1439 1.3337 0.9848 C.3 1 ****1 -0.0462 15 C13 5.4599 2.1235 0.9451 C.3 1 ****1 -0.0527 16 C14 6.4002 1.7227 2.0924 C.3 1 ****1 -0.0533 17 C15 7.7189 2.5040 2.0654 C.3 1 ****1 -0.0559 18 C16 8.6473 2.1012 3.2053 C.3 1 ****1 -0.0653 19 N2 3.4893 -2.5638 -0.9604 N.ar 1 ****1 -0.2295 20 C17 4.6171 -3.3528 -0.8849 C.ar 1 ****1 0.0371 21 C18 4.4802 -4.5152 -0.1639 C.ar 1 ****1 -0.0027 22 S1 2.8936 -4.6065 0.4737 S.2 1 ****1 -0.0562 23 H -3.8341 0.7925 0.1408 H 1 ****1 0.0618 24 H -3.5712 -1.6193 0.0961 H 1 ****1 0.0618 25 H -1.3542 -2.5993 -0.0136 H 1 ****1 0.0625 26 H -1.8764 2.2254 0.0974 H 1 ****1 0.0624 27 H 0.5874 2.5344 0.0338 H 1 ****1 0.0657 28 H 2.9810 2.7656 -0.0904 H 1 ****1 0.0343 29 H 3.6845 1.4843 -1.0831 H 1 ****1 0.0343 30 H 4.3667 0.2898 0.9095 H 1 ****1 0.0269 31 H 3.6524 1.5629 1.9072 H 1 ****1 0.0269 32 H 5.2399 3.1675 1.0262 H 1 ****1 0.0265 33 H 5.9514 1.9050 0.0202 H 1 ****1 0.0265 34 H 6.6176 0.6783 2.0098 H 1 ****1 0.0265 35 H 5.9056 1.9479 3.0141 H 1 ****1 0.0265 36 H 7.5028 3.5486 2.1492 H 1 ****1 0.0263 37 H 8.2142 2.2829 1.1431 H 1 ****1 0.0263 38 H 8.1748 2.3124 4.1418 H 1 ****1 0.0230 39 H 9.5606 2.6541 3.1338 H 1 ****1 0.0230 40 H 8.8583 1.0542 3.1404 H 1 ****1 0.0230 41 H 5.5051 -3.0883 -1.3393 H 1 ****1 0.0836 42 H 5.2190 -5.2230 -0.0281 H 1 ****1 0.0710 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 ar 6 5 6 ar 7 6 1 ar 8 7 8 ar 9 7 11 2 10 8 9 ar 11 9 10 ar 12 9 13 1 13 10 5 ar 14 11 12 1 15 12 19 ar 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 1 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 12 ar 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 10 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 18 40 1 43 20 41 1 44 21 42 1 @MOLECULE DC-LH-0000629 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6658 0.5905 0.0631 C.ar 1 ****1 -0.0309 2 C2 -2.5694 -0.8069 0.0365 C.ar 1 ****1 0.1270 3 C3 -1.3170 -1.4337 0.0015 C.ar 1 ****1 -0.0187 4 C4 -0.1514 -0.6467 -0.0186 C.ar 1 ****1 0.0464 5 C5 -0.2405 0.7505 -0.0072 C.ar 1 ****1 -0.0095 6 C6 -1.5018 1.3630 0.0423 C.ar 1 ****1 -0.0516 7 C7 1.1812 -1.3059 -0.0341 C.ar 1 ****1 0.2302 8 O1 2.2605 -0.4695 -0.0375 O.2 1 ****1 -0.4416 9 C8 2.1630 0.9413 -0.0784 C.ar 1 ****1 0.1081 10 C9 0.9738 1.5569 -0.0557 C.ar 1 ****1 -0.0156 11 N1 1.2704 -2.5990 -0.0329 N.2 1 ****1 -0.1861 12 C10 2.4967 -3.1787 -0.0088 C.ar 1 ****1 0.1957 13 C11 3.5001 1.6505 -0.1217 C.3 1 ****1 0.0056 14 C12 4.3408 1.2668 -1.3572 C.3 1 ****1 -0.0462 15 C13 5.7180 1.9565 -1.3918 C.3 1 ****1 -0.0527 16 C14 6.5493 1.5835 -2.6374 C.3 1 ****1 -0.0533 17 C15 7.9134 2.2923 -2.6488 C.3 1 ****1 -0.0559 18 C16 8.7650 1.9426 -3.8653 C.3 1 ****1 -0.0653 19 N2 3.6902 -2.6212 0.0189 N.ar 1 ****1 -0.2295 20 C17 4.6830 -3.5727 0.0868 C.ar 1 ****1 0.0371 21 C18 4.2514 -4.8770 0.1008 C.ar 1 ****1 -0.0027 22 S1 2.5438 -4.9158 0.0155 S.2 1 ****1 -0.0562 23 N3 -3.7899 -1.6246 0.0409 N.pl3 1 ****1 0.0564 24 O2 -4.8793 -1.0251 0.0622 O.2 1 ****1 -0.1261 25 O3 -3.6661 -2.8510 0.0198 O.2 1 ****1 -0.1261 26 H -3.5909 1.0465 0.0978 H 1 ****1 0.0640 27 H -1.2502 -2.4634 -0.0095 H 1 ****1 0.0648 28 H -1.5703 2.3925 0.0636 H 1 ****1 0.0624 29 H 0.9175 2.5873 -0.0724 H 1 ****1 0.0657 30 H 4.0511 1.3954 0.7594 H 1 ****1 0.0343 31 H 3.3058 2.7012 -0.1780 H 1 ****1 0.0343 32 H 3.7990 1.5448 -2.2370 H 1 ****1 0.0269 33 H 4.5144 0.2121 -1.3087 H 1 ****1 0.0269 34 H 6.2651 1.6691 -0.5183 H 1 ****1 0.0265 35 H 5.5461 3.0120 -1.4266 H 1 ****1 0.0265 36 H 6.0050 1.8663 -3.5141 H 1 ****1 0.0265 37 H 6.7239 0.5280 -2.6159 H 1 ****1 0.0265 38 H 8.4497 2.0110 -1.7667 H 1 ****1 0.0263 39 H 7.7234 3.3446 -2.6869 H 1 ****1 0.0263 40 H 8.9770 0.8938 -3.8627 H 1 ****1 0.0230 41 H 9.6824 2.4921 -3.8283 H 1 ****1 0.0230 42 H 8.2328 2.1967 -4.7581 H 1 ****1 0.0230 43 H 5.6837 -3.3230 0.1246 H 1 ****1 0.0836 44 H 4.8636 -5.7061 0.1545 H 1 ****1 0.0710 @BOND 1 1 2 ar 2 2 3 ar 3 2 23 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 19 ar 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 12 ar 26 23 24 2 27 23 25 2 28 1 26 1 29 3 27 1 30 6 28 1 31 10 29 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 15 35 1 38 16 36 1 39 16 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 45 20 43 1 46 21 44 1 @MOLECULE DC-LH-0000630 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.2584 -0.5102 1.3378 C.ar 1 ****1 -0.0309 2 C2 -3.7227 -1.7918 1.2161 C.ar 1 ****1 0.1270 3 C3 -2.5011 -2.1550 1.8039 C.ar 1 ****1 -0.0187 4 C4 -1.8001 -1.1612 2.5066 C.ar 1 ****1 0.0459 5 C5 -2.3616 0.1117 2.6775 C.ar 1 ****1 -0.0095 6 C6 -3.5981 0.4299 2.0909 C.ar 1 ****1 -0.0516 7 C7 -0.4087 -1.4042 2.9714 C.ar 1 ****1 0.2237 8 O1 0.2121 -0.2665 3.4549 O.2 1 ****1 -0.4420 9 C8 -0.3768 1.0039 3.6556 C.ar 1 ****1 0.1081 10 C9 -1.6686 1.1871 3.3441 C.ar 1 ****1 -0.0156 11 N1 0.1570 -2.5385 2.8766 N.2 1 ****1 -0.2453 12 C10 1.5475 -2.8063 3.2613 C.3 1 ****1 0.0684 13 C11 0.4503 2.1869 4.1420 C.3 1 ****1 0.0056 14 C12 1.8328 2.2422 3.5117 C.3 1 ****1 -0.0462 15 C13 2.8637 3.2523 4.1193 C.3 1 ****1 -0.0527 16 C14 4.3865 3.0830 3.7562 C.3 1 ****1 -0.0533 17 C15 5.3011 4.1457 4.3428 C.3 1 ****1 -0.0559 18 C16 6.7552 3.9258 3.9180 C.3 1 ****1 -0.0653 19 C17 2.3015 -1.7080 3.9288 C.ar 1 ****1 -0.0261 20 C18 3.1243 -0.9108 3.1483 C.ar 1 ****1 -0.0568 21 C19 3.7767 0.1181 3.7796 C.ar 1 ****1 -0.0614 22 C20 3.4955 0.4435 5.1491 C.ar 1 ****1 -0.0617 23 C21 2.5322 -0.2446 5.8588 C.ar 1 ****1 -0.0614 24 C22 2.0064 -1.3760 5.2744 C.ar 1 ****1 -0.0568 25 N2 -4.4441 -2.7796 0.4387 N.pl3 1 ****1 0.0564 26 O2 -4.6494 -2.4648 -0.7801 O.2 1 ****1 -0.1261 27 O3 -4.8146 -3.7826 0.9807 O.2 1 ****1 -0.1261 28 H -5.1441 -0.2698 0.8657 H 1 ****1 0.0640 29 H -2.1321 -3.1154 1.7229 H 1 ****1 0.0648 30 H -4.0090 1.3670 2.2254 H 1 ****1 0.0624 31 H -2.1515 2.0696 3.5741 H 1 ****1 0.0657 32 H 2.0815 -3.0667 2.3714 H 1 ****1 0.0559 33 H 1.4818 -3.5787 3.9989 H 1 ****1 0.0559 34 H 0.5620 2.1119 5.2035 H 1 ****1 0.0343 35 H -0.0677 3.0790 3.8579 H 1 ****1 0.0343 36 H 1.7050 2.4961 2.4801 H 1 ****1 0.0269 37 H 2.2556 1.2767 3.6959 H 1 ****1 0.0269 38 H 2.7834 3.1830 5.1840 H 1 ****1 0.0265 39 H 2.5946 4.1929 3.6859 H 1 ****1 0.0265 40 H 4.4806 3.1135 2.6908 H 1 ****1 0.0265 41 H 4.6964 2.1505 4.1797 H 1 ****1 0.0265 42 H 5.2403 4.1070 5.4103 H 1 ****1 0.0263 43 H 4.9845 5.1011 3.9795 H 1 ****1 0.0263 44 H 7.0903 2.9736 4.2730 H 1 ****1 0.0230 45 H 7.3689 4.6975 4.3337 H 1 ****1 0.0230 46 H 6.8229 3.9525 2.8505 H 1 ****1 0.0230 47 H 3.2409 -1.0834 2.1375 H 1 ****1 0.0621 48 H 4.4808 0.6667 3.2616 H 1 ****1 0.0618 49 H 4.0212 1.2029 5.6096 H 1 ****1 0.0618 50 H 2.2189 0.0751 6.7887 H 1 ****1 0.0618 51 H 1.3877 -1.9914 5.8253 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 25 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 17 18 1 21 19 12 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 24 ar 27 24 19 ar 28 25 26 2 29 25 27 2 30 1 28 1 31 3 29 1 32 6 30 1 33 10 31 1 34 12 32 1 35 12 33 1 36 13 34 1 37 13 35 1 38 14 36 1 39 14 37 1 40 15 38 1 41 15 39 1 42 16 40 1 43 16 41 1 44 17 42 1 45 17 43 1 46 18 44 1 47 18 45 1 48 18 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 23 50 1 53 24 51 1 @MOLECULE DC-LH-0000631 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8268 -1.5087 0.2068 C.ar 1 ****1 -0.0309 2 C2 -2.0178 -2.6437 0.3511 C.ar 1 ****1 0.1270 3 C3 -0.6219 -2.5570 0.2428 C.ar 1 ****1 -0.0187 4 C4 -0.0366 -1.3178 -0.0229 C.ar 1 ****1 0.0463 5 C5 -0.8463 -0.1677 -0.1721 C.ar 1 ****1 -0.0095 6 C6 -2.2397 -0.2676 -0.0509 C.ar 1 ****1 -0.0516 7 C7 1.4383 -1.1932 -0.1517 C.ar 1 ****1 0.2284 8 O1 1.8060 0.0462 -0.5467 O.2 1 ****1 -0.4417 9 C8 1.0662 1.2163 -0.5656 C.ar 1 ****1 0.1081 10 C9 -0.2765 1.1452 -0.4120 C.ar 1 ****1 -0.0156 11 N1 2.3182 -2.1222 0.0621 N.2 1 ****1 -0.2127 12 C10 3.7269 -1.8647 -0.0467 C.ar 1 ****1 0.0677 13 C11 1.9375 2.4347 -0.6932 C.3 1 ****1 0.0056 14 C12 1.3765 3.6895 -0.0642 C.3 1 ****1 -0.0462 15 C13 1.0889 3.6075 1.4374 C.3 1 ****1 -0.0527 16 C14 0.4573 4.8816 2.0109 C.3 1 ****1 -0.0533 17 C15 -0.9488 5.2208 1.4896 C.3 1 ****1 -0.0559 18 C16 -1.0549 5.5944 0.0174 C.3 1 ****1 -0.0653 19 C17 4.3088 -0.6174 -0.3203 C.ar 1 ****1 -0.0359 20 C18 5.6752 -0.3856 -0.3955 C.ar 1 ****1 -0.0568 21 C19 6.5538 -1.4247 -0.1791 C.ar 1 ****1 -0.0503 22 C20 6.0295 -2.6890 0.1130 C.ar 1 ****1 -0.0568 23 C21 4.6335 -2.9077 0.1630 C.ar 1 ****1 -0.0359 24 C22 8.0184 -1.1331 -0.2139 C.3 1 ****1 -0.0397 25 N2 -2.6704 -3.9296 0.6162 N.pl3 1 ****1 0.0564 26 O2 -3.8900 -3.9614 0.7014 O.2 1 ****1 -0.1261 27 O3 -1.9281 -4.9230 0.7379 O.2 1 ****1 -0.1261 28 H -3.8522 -1.5894 0.2905 H 1 ****1 0.0640 29 H -0.0353 -3.3983 0.3580 H 1 ****1 0.0648 30 H -2.8296 0.5731 -0.1518 H 1 ****1 0.0624 31 H -0.8696 1.9882 -0.4632 H 1 ****1 0.0657 32 H 2.0910 2.6255 -1.7348 H 1 ****1 0.0343 33 H 2.8410 2.2132 -0.1645 H 1 ****1 0.0343 34 H 0.4592 3.9251 -0.5623 H 1 ****1 0.0269 35 H 2.1348 4.4360 -0.1758 H 1 ****1 0.0269 36 H 2.0110 3.4269 1.9493 H 1 ****1 0.0265 37 H 0.3833 2.8157 1.5795 H 1 ****1 0.0265 38 H 1.1020 5.7027 1.7760 H 1 ****1 0.0265 39 H 0.3449 4.7050 3.0602 H 1 ****1 0.0265 40 H -1.3175 6.0462 2.0620 H 1 ****1 0.0263 41 H -1.5153 4.3192 1.5948 H 1 ****1 0.0263 42 H -0.5065 6.4954 -0.1623 H 1 ****1 0.0230 43 H -2.0827 5.7451 -0.2391 H 1 ****1 0.0230 44 H -0.6500 4.8051 -0.5809 H 1 ****1 0.0230 45 H 3.6768 0.1833 -0.4765 H 1 ****1 0.0639 46 H 6.0307 0.5587 -0.6119 H 1 ****1 0.0621 47 H 6.6729 -3.4751 0.2951 H 1 ****1 0.0621 48 H 4.2768 -3.8563 0.3581 H 1 ****1 0.0639 49 H 8.1712 -0.1028 -0.4587 H 1 ****1 0.0278 50 H 8.4872 -1.7486 -0.9531 H 1 ****1 0.0278 51 H 8.4460 -1.3391 0.7450 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 25 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 19 ar 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 24 1 26 22 23 ar 27 23 12 ar 28 25 26 2 29 25 27 2 30 1 28 1 31 3 29 1 32 6 30 1 33 10 31 1 34 13 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 18 42 1 45 18 43 1 46 18 44 1 47 19 45 1 48 20 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 24 51 1 @MOLECULE DC-LH-0000632 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0698 -2.0687 0.0379 C.ar 1 ****1 -0.0309 2 C2 -2.0591 -3.0115 -0.1624 C.ar 1 ****1 0.1270 3 C3 -0.7003 -2.6384 -0.1344 C.ar 1 ****1 -0.0187 4 C4 -0.3705 -1.2937 0.0703 C.ar 1 ****1 0.0463 5 C5 -1.3974 -0.3393 0.2261 C.ar 1 ****1 -0.0095 6 C6 -2.7410 -0.7331 0.2263 C.ar 1 ****1 -0.0516 7 C7 1.0549 -0.8583 0.1271 C.ar 1 ****1 0.2284 8 O1 1.2032 0.4874 0.1556 O.2 1 ****1 -0.4417 9 C8 0.1882 1.4372 0.3228 C.ar 1 ****1 0.1081 10 C9 -1.0917 1.0741 0.3819 C.ar 1 ****1 -0.0156 11 N1 2.0797 -1.6587 0.1559 N.2 1 ****1 -0.2127 12 C10 3.4302 -1.2025 0.2445 C.ar 1 ****1 0.0677 13 C11 0.7022 2.8373 0.4613 C.3 1 ****1 0.0056 14 C12 1.4432 3.2828 -0.8054 C.3 1 ****1 -0.0462 15 C13 2.0342 4.6891 -0.6953 C.3 1 ****1 -0.0527 16 C14 0.9903 5.7902 -0.4999 C.3 1 ****1 -0.0533 17 C15 -0.0523 5.8942 -1.6171 C.3 1 ****1 -0.0559 18 C16 0.5160 6.3124 -2.9651 C.3 1 ****1 -0.0653 19 C17 3.8593 0.1326 0.2535 C.ar 1 ****1 -0.0357 20 C18 5.2018 0.5069 0.3188 C.ar 1 ****1 -0.0481 21 C19 6.1994 -0.4549 0.4073 C.ar 1 ****1 0.0549 22 C20 5.8102 -1.8017 0.4212 C.ar 1 ****1 -0.0481 23 C21 4.4469 -2.1635 0.3357 C.ar 1 ****1 -0.0357 24 N2 -2.4319 -4.4143 -0.4230 N.pl3 1 ****1 0.0564 25 O2 -3.6401 -4.6922 -0.4412 O.2 1 ****1 -0.1261 26 O3 -1.5236 -5.2109 -0.6205 O.2 1 ****1 -0.1261 27 C22 7.6396 -0.0186 0.4977 C.3 1 ****1 0.4174 28 F1 7.7911 1.3388 0.4687 F 1 ****1 -0.1659 29 F2 8.2419 -0.4281 1.6469 F 1 ****1 -0.1659 30 F3 8.4022 -0.4931 -0.5241 F 1 ****1 -0.1659 31 H -4.0586 -2.3641 0.0459 H 1 ****1 0.0640 32 H 0.0401 -3.3458 -0.2628 H 1 ****1 0.0648 33 H -3.4853 -0.0320 0.3661 H 1 ****1 0.0624 34 H -1.8390 1.7698 0.5326 H 1 ****1 0.0657 35 H 1.3740 2.8821 1.2929 H 1 ****1 0.0343 36 H -0.1310 3.4910 0.6145 H 1 ****1 0.0343 37 H 0.7556 3.2661 -1.6251 H 1 ****1 0.0269 38 H 2.2590 2.6058 -0.9509 H 1 ****1 0.0269 39 H 2.5778 4.8966 -1.5933 H 1 ****1 0.0265 40 H 2.6570 4.6955 0.1747 H 1 ****1 0.0265 41 H 1.5031 6.7270 -0.4352 H 1 ****1 0.0265 42 H 0.4526 5.5400 0.3907 H 1 ****1 0.0265 43 H -0.7866 6.6153 -1.3244 H 1 ****1 0.0263 44 H -0.4616 4.9142 -1.7472 H 1 ****1 0.0263 45 H 0.9392 7.2919 -2.8853 H 1 ****1 0.0230 46 H -0.2663 6.3202 -3.6950 H 1 ****1 0.0230 47 H 1.2748 5.6192 -3.2628 H 1 ****1 0.0230 48 H 3.1454 0.8765 0.2095 H 1 ****1 0.0639 49 H 5.4555 1.5071 0.3012 H 1 ****1 0.0624 50 H 6.5289 -2.5386 0.4950 H 1 ****1 0.0624 51 H 4.1924 -3.1636 0.3405 H 1 ****1 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 2 24 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 19 ar 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 27 1 26 22 23 ar 27 23 12 ar 28 24 25 2 29 24 26 2 30 27 28 1 31 27 29 1 32 27 30 1 33 1 31 1 34 3 32 1 35 6 33 1 36 10 34 1 37 13 35 1 38 13 36 1 39 14 37 1 40 14 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 22 50 1 53 23 51 1 @MOLECULE DC-LH-0000633 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3366 -0.8796 0.1859 C.ar 1 ****1 -0.0309 2 C2 -2.7947 -2.1669 0.1056 C.ar 1 ****1 0.1270 3 C3 -1.3989 -2.3712 0.1161 C.ar 1 ****1 -0.0187 4 C4 -0.5437 -1.2707 0.1996 C.ar 1 ****1 0.0463 5 C5 -1.0865 0.0300 0.2885 C.ar 1 ****1 -0.0095 6 C6 -2.4709 0.2147 0.2878 C.ar 1 ****1 -0.0516 7 C7 0.9363 -1.4404 0.1431 C.ar 1 ****1 0.2284 8 O1 1.6640 -0.2888 0.0956 O.2 1 ****1 -0.4417 9 C8 1.1029 1.0053 0.2175 C.ar 1 ****1 0.1081 10 C9 -0.2121 1.1903 0.3445 C.ar 1 ****1 -0.0156 11 N1 1.5005 -2.6185 0.1211 N.2 1 ****1 -0.2126 12 C10 2.9069 -2.7613 0.0652 C.ar 1 ****1 0.0706 13 C11 2.1147 2.1198 0.1841 C.3 1 ****1 0.0056 14 C12 2.8295 2.1520 -1.1719 C.3 1 ****1 -0.0462 15 C13 3.9401 3.2029 -1.2913 C.3 1 ****1 -0.0527 16 C14 5.0748 3.1838 -0.2636 C.3 1 ****1 -0.0533 17 C15 6.0130 1.9884 -0.3166 C.3 1 ****1 -0.0559 18 C16 5.3557 0.6654 -0.0629 C.3 1 ****1 -0.0653 19 C17 3.7935 -1.9968 0.8186 C.ar 1 ****1 -0.0181 20 C18 5.1548 -2.2501 0.7245 C.ar 1 ****1 0.0296 21 N2 5.7044 -3.1577 -0.1006 N.ar 1 ****1 -0.2631 22 C19 4.8357 -3.9186 -0.7925 C.ar 1 ****1 0.0296 23 C20 3.4534 -3.7847 -0.7119 C.ar 1 ****1 -0.0181 24 N3 -3.7421 -3.2839 -0.0211 N.pl3 1 ****1 0.0564 25 O2 -4.9384 -3.0820 -0.0474 O.2 1 ****1 -0.1261 26 O3 -3.2025 -4.4376 -0.1004 O.2 1 ****1 -0.1261 27 H -4.3589 -0.7394 0.1702 H 1 ****1 0.0640 28 H -1.0129 -3.3268 0.0626 H 1 ****1 0.0648 29 H -2.8591 1.1679 0.3632 H 1 ****1 0.0624 30 H -0.6005 2.1368 0.4795 H 1 ****1 0.0657 31 H 2.8359 1.9647 0.9592 H 1 ****1 0.0343 32 H 1.6100 3.0515 0.3327 H 1 ****1 0.0343 33 H 2.0993 2.3527 -1.9279 H 1 ****1 0.0269 34 H 3.3041 1.1996 -1.2838 H 1 ****1 0.0269 35 H 3.4739 4.1640 -1.2298 H 1 ****1 0.0265 36 H 4.4215 2.9723 -2.2186 H 1 ****1 0.0265 37 H 4.6326 3.2080 0.7104 H 1 ****1 0.0265 38 H 5.6827 4.0334 -0.4948 H 1 ****1 0.0265 39 H 6.7746 2.1294 0.4217 H 1 ****1 0.0263 40 H 6.3968 1.9491 -1.3146 H 1 ****1 0.0263 41 H 4.9524 0.6517 0.9281 H 1 ****1 0.0230 42 H 6.0782 -0.1172 -0.1648 H 1 ****1 0.0230 43 H 4.5672 0.5172 -0.7709 H 1 ****1 0.0230 44 H 3.4427 -1.2508 1.4395 H 1 ****1 0.0654 45 H 5.7883 -1.7043 1.3293 H 1 ****1 0.0830 46 H 5.2177 -4.6439 -1.4195 H 1 ****1 0.0830 47 H 2.8369 -4.4362 -1.2223 H 1 ****1 0.0654 @BOND 1 1 2 ar 2 2 3 ar 3 2 24 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 19 ar 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 23 ar 26 23 12 ar 27 24 25 2 28 24 26 2 29 1 27 1 30 3 28 1 31 6 29 1 32 10 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 22 46 1 49 23 47 1 @MOLECULE DC-LH-0000634 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3451 -0.3894 0.8026 C.ar 1 ****1 -0.0309 2 C2 -2.7658 -1.5738 0.3166 C.ar 1 ****1 0.1270 3 C3 -1.4230 -1.6023 -0.0886 C.ar 1 ****1 -0.0187 4 C4 -0.6162 -0.4621 0.0718 C.ar 1 ****1 0.0463 5 C5 -1.1741 0.7175 0.6091 C.ar 1 ****1 -0.0095 6 C6 -2.5352 0.7491 0.9497 C.ar 1 ****1 -0.0516 7 C7 0.7825 -0.4156 -0.4581 C.ar 1 ****1 0.2284 8 O1 1.4682 0.7283 -0.1733 O.2 1 ****1 -0.4417 9 C8 0.7847 1.9530 -0.0104 C.ar 1 ****1 0.1081 10 C9 -0.4234 1.9763 0.5647 C.ar 1 ****1 -0.0156 11 N1 1.2975 -1.3686 -1.1847 N.2 1 ****1 -0.2127 12 C10 2.5658 -1.2506 -1.8176 C.ar 1 ****1 0.0679 13 C11 1.5309 3.1490 -0.5667 C.3 1 ****1 0.0056 14 C12 1.0114 3.8153 -1.8893 C.3 1 ****1 -0.0462 15 C13 1.1207 3.1431 -3.3132 C.3 1 ****1 -0.0527 16 C14 0.5224 3.8383 -4.6190 C.3 1 ****1 -0.0533 17 C15 1.0794 5.2231 -4.9882 C.3 1 ****1 -0.0559 18 C16 0.6261 6.2007 -3.9345 C.3 1 ****1 -0.0653 19 C17 3.1828 -0.0382 -2.1531 C.ar 1 ****1 -0.0327 20 C18 4.4318 0.0269 -2.7795 C.ar 1 ****1 -0.0179 21 C19 5.0835 -1.1366 -3.1595 C.ar 1 ****1 0.1202 22 C20 4.4747 -2.3599 -2.8898 C.ar 1 ****1 -0.0179 23 C21 3.2248 -2.4122 -2.2403 C.ar 1 ****1 -0.0327 24 O2 6.2982 -0.9630 -3.7617 O.3 1 ****1 -0.4951 25 C22 6.6880 -1.9984 -4.6574 C.3 1 ****1 0.0788 26 N2 -3.6363 -2.7619 0.2577 N.pl3 1 ****1 0.0564 27 O3 -4.7717 -2.7072 0.6794 O.2 1 ****1 -0.1261 28 O4 -3.0947 -3.8167 -0.2364 O.2 1 ****1 -0.1261 29 H -4.3472 -0.3564 1.0470 H 1 ****1 0.0640 30 H -1.0275 -2.4601 -0.5043 H 1 ****1 0.0648 31 H -2.9476 1.6223 1.3138 H 1 ****1 0.0624 32 H -0.8115 2.8464 0.9614 H 1 ****1 0.0657 33 H 2.5380 2.8356 -0.7469 H 1 ****1 0.0343 34 H 1.3951 3.9073 0.1760 H 1 ****1 0.0343 35 H 1.5289 4.7485 -1.9677 H 1 ****1 0.0269 36 H -0.0465 3.7892 -1.7306 H 1 ****1 0.0269 37 H 0.6406 2.1901 -3.2333 H 1 ****1 0.0265 38 H 2.1737 3.1773 -3.5001 H 1 ****1 0.0265 39 H -0.5328 3.9424 -4.4748 H 1 ****1 0.0265 40 H 0.8052 3.1992 -5.4292 H 1 ****1 0.0265 41 H 0.7063 5.5215 -5.9456 H 1 ****1 0.0263 42 H 2.1480 5.1946 -5.0351 H 1 ****1 0.0263 43 H -0.4432 6.2175 -3.9000 H 1 ****1 0.0230 44 H 0.9906 7.1777 -4.1740 H 1 ****1 0.0230 45 H 1.0090 5.9009 -2.9814 H 1 ****1 0.0230 46 H 2.6955 0.8434 -1.9287 H 1 ****1 0.0640 47 H 4.8698 0.9439 -2.9595 H 1 ****1 0.0655 48 H 4.9432 -3.2364 -3.1682 H 1 ****1 0.0655 49 H 2.7838 -3.3299 -2.0718 H 1 ****1 0.0640 50 H 7.6469 -1.7683 -5.0728 H 1 ****1 0.0660 51 H 5.9681 -2.0785 -5.4449 H 1 ****1 0.0660 52 H 6.7422 -2.9265 -4.1278 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 26 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 19 ar 17 13 14 1 18 14 15 1 19 15 16 1 20 16 17 1 21 17 18 1 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 21 24 1 26 22 23 ar 27 23 12 ar 28 24 25 1 29 26 27 2 30 26 28 2 31 1 29 1 32 3 30 1 33 6 31 1 34 10 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 17 41 1 44 17 42 1 45 18 43 1 46 18 44 1 47 18 45 1 48 19 46 1 49 20 47 1 50 22 48 1 51 23 49 1 52 25 50 1 53 25 51 1 54 25 52 1 @MOLECULE DC-LH-0000635 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6516 0.5536 0.0357 C.ar 1 ****1 -0.0309 2 C2 -2.4818 -0.8373 0.0549 C.ar 1 ****1 0.1270 3 C3 -1.1977 -1.3983 0.0493 C.ar 1 ****1 -0.0187 4 C4 -0.0820 -0.5471 0.0148 C.ar 1 ****1 0.0463 5 C5 -0.2468 0.8414 -0.0119 C.ar 1 ****1 -0.0092 6 C6 -1.5382 1.3899 0.0044 C.ar 1 ****1 -0.0516 7 C7 1.2831 -1.1263 0.0015 C.ar 1 ****1 0.2288 8 O1 2.3072 -0.2361 -0.1011 O.2 1 ****1 -0.4368 9 C8 2.1325 1.1630 -0.1305 C.ar 1 ****1 0.1381 10 C9 0.9162 1.7156 -0.0571 C.ar 1 ****1 -0.0108 11 N1 1.4772 -2.4056 0.0892 N.2 1 ****1 -0.2126 12 C10 2.7657 -2.9708 0.0686 C.ar 1 ****1 0.0679 13 C11 3.3945 1.9296 -0.1855 C.ar 1 ****1 0.0174 14 C12 4.5787 1.3749 0.3251 C.ar 1 ****1 -0.0508 15 C13 2.9742 -4.1405 0.8057 C.ar 1 ****1 -0.0327 16 C14 4.2081 -4.8050 0.7805 C.ar 1 ****1 -0.0179 17 C15 5.2553 -4.3078 0.0059 C.ar 1 ****1 0.1202 18 C16 5.0592 -3.1436 -0.7307 C.ar 1 ****1 -0.0179 19 C17 3.8264 -2.4902 -0.7069 C.ar 1 ****1 -0.0327 20 O2 6.4992 -4.8581 -0.1225 O.3 1 ****1 -0.4951 21 C18 6.7432 -6.0444 0.6195 C.3 1 ****1 0.0788 22 C19 5.7816 2.0880 0.2974 C.ar 1 ****1 -0.0582 23 C20 5.8280 3.3752 -0.2431 C.ar 1 ****1 -0.0504 24 C21 4.6599 3.9264 -0.7776 C.ar 1 ****1 -0.0582 25 C22 3.4594 3.2091 -0.7549 C.ar 1 ****1 -0.0508 26 C23 7.1117 4.1488 -0.2868 C.3 1 ****1 -0.0397 27 N2 -3.6574 -1.7163 0.0751 N.pl3 1 ****1 0.0564 28 O3 -4.7756 -1.1743 0.0617 O.2 1 ****1 -0.1261 29 O4 -3.4714 -2.9306 0.1015 O.2 1 ****1 -0.1261 30 H -3.6010 0.9580 0.0448 H 1 ****1 0.0640 31 H -1.0740 -2.4227 0.0703 H 1 ****1 0.0648 32 H -1.6631 2.4143 -0.0069 H 1 ****1 0.0624 33 H 0.8048 2.7413 -0.0330 H 1 ****1 0.0661 34 H 4.5614 0.4249 0.7278 H 1 ****1 0.0625 35 H 2.2053 -4.5216 1.3789 H 1 ****1 0.0640 36 H 4.3416 -5.6641 1.3364 H 1 ****1 0.0655 37 H 5.8311 -2.7606 -1.2987 H 1 ****1 0.0655 38 H 3.6946 -1.6367 -1.2718 H 1 ****1 0.0640 39 H 7.7435 -6.3785 0.4391 H 1 ****1 0.0660 40 H 6.0532 -6.8035 0.3154 H 1 ****1 0.0660 41 H 6.6166 -5.8447 1.6631 H 1 ****1 0.0660 42 H 6.6401 1.6606 0.6786 H 1 ****1 0.0620 43 H 4.6834 4.8710 -1.1925 H 1 ****1 0.0620 44 H 2.6091 3.6277 -1.1632 H 1 ****1 0.0625 45 H 7.8913 3.5721 0.1655 H 1 ****1 0.0278 46 H 6.9924 5.0682 0.2475 H 1 ****1 0.0278 47 H 7.3675 4.3582 -1.3044 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 27 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 15 ar 17 13 14 ar 18 14 22 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 17 20 1 23 18 19 ar 24 19 12 ar 25 20 21 1 26 22 23 ar 27 23 24 ar 28 23 26 1 29 24 25 ar 30 25 13 ar 31 27 28 2 32 27 29 2 33 1 30 1 34 3 31 1 35 6 32 1 36 10 33 1 37 14 34 1 38 15 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE DC-LH-0000636 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6521 -0.2315 0.0974 C.ar 1 ****1 -0.0309 2 C2 -1.9358 -1.4289 0.0259 C.ar 1 ****1 0.1270 3 C3 -0.5339 -1.4225 -0.0784 C.ar 1 ****1 -0.0187 4 C4 0.1506 -0.1957 -0.1084 C.ar 1 ****1 0.0463 5 C5 -0.5685 1.0054 -0.0382 C.ar 1 ****1 -0.0092 6 C6 -1.9668 0.9849 0.0625 C.ar 1 ****1 -0.0516 7 C7 1.6383 -0.1548 -0.2001 C.ar 1 ****1 0.2288 8 O1 2.2081 1.0864 -0.2105 O.2 1 ****1 -0.4368 9 C8 1.4634 2.2882 -0.1889 C.ar 1 ****1 0.1381 10 C9 0.1296 2.2809 -0.0809 C.ar 1 ****1 -0.0108 11 N1 2.3489 -1.2421 -0.2549 N.2 1 ****1 -0.2125 12 C10 3.7598 -1.2041 -0.3200 C.ar 1 ****1 0.0706 13 C11 2.2745 3.5226 -0.2900 C.ar 1 ****1 0.0174 14 C12 3.6032 3.5476 0.1605 C.ar 1 ****1 -0.0508 15 C13 4.4766 -2.1593 0.4004 C.ar 1 ****1 -0.0181 16 C14 5.8621 -2.1587 0.3295 C.ar 1 ****1 0.0296 17 N2 6.5767 -1.2740 -0.3959 N.ar 1 ****1 -0.2631 18 C15 5.8684 -0.3729 -1.1050 C.ar 1 ****1 0.0296 19 C16 4.4834 -0.3158 -1.1171 C.ar 1 ****1 -0.0181 20 C17 4.3865 4.7039 0.0413 C.ar 1 ****1 -0.0582 21 C18 3.8575 5.8653 -0.5293 C.ar 1 ****1 -0.0504 22 C19 2.5412 5.8455 -0.9960 C.ar 1 ****1 -0.0582 23 C20 1.7620 4.6896 -0.8787 C.ar 1 ****1 -0.0508 24 C21 4.6969 7.0964 -0.7047 C.3 1 ****1 -0.0397 25 N3 -2.6681 -2.7025 0.0656 N.pl3 1 ****1 0.0564 26 O2 -3.9055 -2.6514 0.1563 O.2 1 ****1 -0.1261 27 O3 -2.0113 -3.7484 0.0076 O.2 1 ****1 -0.1261 28 H -3.6811 -0.2458 0.1755 H 1 ****1 0.0640 29 H -0.0120 -2.3111 -0.1325 H 1 ****1 0.0648 30 H -2.4917 1.8721 0.1111 H 1 ****1 0.0624 31 H -0.3962 3.1674 -0.0288 H 1 ****1 0.0661 32 H 4.0105 2.7005 0.5866 H 1 ****1 0.0625 33 H 3.9830 -2.8573 0.9785 H 1 ****1 0.0654 34 H 6.3762 -2.8772 0.8629 H 1 ****1 0.0830 35 H 6.3877 0.3151 -1.6725 H 1 ****1 0.0830 36 H 3.9938 0.3744 -1.7077 H 1 ****1 0.0654 37 H 5.3621 4.6978 0.3777 H 1 ****1 0.0620 38 H 2.1400 6.6910 -1.4311 H 1 ****1 0.0620 39 H 0.7922 4.6948 -1.2316 H 1 ****1 0.0625 40 H 5.6684 6.9278 -0.2892 H 1 ****1 0.0278 41 H 4.2322 7.9193 -0.2030 H 1 ****1 0.0278 42 H 4.7887 7.3199 -1.7471 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 25 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 15 ar 17 13 14 ar 18 14 20 ar 19 15 16 ar 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 12 ar 24 20 21 ar 25 21 22 ar 26 21 24 1 27 22 23 ar 28 23 13 ar 29 25 26 2 30 25 27 2 31 1 28 1 32 3 29 1 33 6 30 1 34 10 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 24 41 1 45 24 42 1 @MOLECULE DC-LH-0000637 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3329 0.2496 0.0839 C.ar 1 ****1 -0.0309 2 C2 -2.6279 -0.9591 0.0156 C.ar 1 ****1 0.1270 3 C3 -1.2285 -0.9666 -0.0729 C.ar 1 ****1 -0.0187 4 C4 -0.5342 0.2523 -0.0913 C.ar 1 ****1 0.0460 5 C5 -1.2350 1.4612 -0.0188 C.ar 1 ****1 -0.0092 6 C6 -2.6328 1.4567 0.0675 C.ar 1 ****1 -0.0516 7 C7 0.9469 0.2703 -0.1944 C.ar 1 ****1 0.2242 8 O1 1.5491 1.4944 -0.2263 O.2 1 ****1 -0.4371 9 C8 0.8228 2.7053 -0.1459 C.ar 1 ****1 0.1381 10 C9 -0.5114 2.7213 -0.0341 C.ar 1 ****1 -0.0108 11 N1 1.6249 -0.8266 -0.2516 N.2 1 ****1 -0.2452 12 C10 3.0798 -0.6956 -0.3826 C.3 1 ****1 0.0684 13 C11 1.6502 3.9305 -0.1784 C.ar 1 ****1 0.0174 14 C12 1.1563 5.1326 -0.7089 C.ar 1 ****1 -0.0508 15 C13 3.5289 -0.6493 -1.8235 C.ar 1 ****1 -0.0261 16 C14 1.9447 6.2869 -0.7458 C.ar 1 ****1 -0.0582 17 C15 3.2538 6.2649 -0.2613 C.ar 1 ****1 -0.0504 18 C16 3.7606 5.0710 0.2617 C.ar 1 ****1 -0.0582 19 C17 2.9682 3.9173 0.3008 C.ar 1 ****1 -0.0508 20 C18 4.1168 7.4901 -0.3165 C.3 1 ****1 -0.0397 21 C19 3.2646 -1.7251 -2.6835 C.ar 1 ****1 -0.0568 22 C20 3.6956 -1.6947 -4.0108 C.ar 1 ****1 -0.0614 23 C21 4.3927 -0.5881 -4.4922 C.ar 1 ****1 -0.0617 24 C22 4.6530 0.4910 -3.6493 C.ar 1 ****1 -0.0614 25 C23 4.2223 0.4619 -2.3216 C.ar 1 ****1 -0.0568 26 N2 -3.3709 -2.2252 0.0384 N.pl3 1 ****1 0.0564 27 O2 -4.6052 -2.1684 0.1071 O.2 1 ****1 -0.1261 28 O3 -2.7170 -3.2763 -0.0103 O.2 1 ****1 -0.1261 29 H -4.3630 0.2473 0.1458 H 1 ****1 0.0640 30 H -0.7144 -1.8600 -0.1239 H 1 ****1 0.0648 31 H -3.1473 2.3498 0.1193 H 1 ****1 0.0624 32 H -1.0192 3.6167 0.0401 H 1 ****1 0.0661 33 H 3.5441 -1.5331 0.0948 H 1 ****1 0.0559 34 H 3.3658 0.2275 0.0768 H 1 ****1 0.0559 35 H 0.1934 5.1651 -1.0786 H 1 ****1 0.0625 36 H 1.5562 7.1607 -1.1339 H 1 ****1 0.0620 37 H 4.7271 5.0401 0.6221 H 1 ****1 0.0620 38 H 3.3598 3.0444 0.6877 H 1 ****1 0.0625 39 H 3.5616 8.2985 -0.7444 H 1 ****1 0.0278 40 H 4.9793 7.2920 -0.9180 H 1 ****1 0.0278 41 H 4.4253 7.7539 0.6735 H 1 ****1 0.0278 42 H 2.7473 -2.5460 -2.3321 H 1 ****1 0.0621 43 H 3.4980 -2.4918 -4.6358 H 1 ****1 0.0618 44 H 4.7161 -0.5677 -5.4721 H 1 ****1 0.0618 45 H 5.1647 1.3127 -4.0071 H 1 ****1 0.0618 46 H 4.4160 1.2646 -1.7025 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 26 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 13 14 ar 17 14 16 ar 18 15 12 1 19 15 21 ar 20 16 17 ar 21 17 18 ar 22 17 20 1 23 18 19 ar 24 19 13 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 25 ar 29 25 15 ar 30 26 27 2 31 26 28 2 32 1 29 1 33 3 30 1 34 6 31 1 35 10 32 1 36 12 33 1 37 12 34 1 38 14 35 1 39 16 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 25 46 1 @MOLECULE DC-LH-0000638 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6857 0.5112 -0.0057 C.ar 1 ****1 -0.0309 2 C2 -2.4938 -0.8754 0.0100 C.ar 1 ****1 0.1270 3 C3 -1.2033 -1.4199 -0.0055 C.ar 1 ****1 -0.0187 4 C4 -0.0956 -0.5600 -0.0387 C.ar 1 ****1 0.0459 5 C5 -0.2823 0.8259 -0.0530 C.ar 1 ****1 -0.0092 6 C6 -1.5779 1.3597 -0.0349 C.ar 1 ****1 -0.0516 7 C7 1.2793 -1.1196 -0.0718 C.ar 1 ****1 0.2239 8 O1 2.3108 -0.2264 -0.0899 O.2 1 ****1 -0.4372 9 C8 2.0987 1.1744 -0.1073 C.ar 1 ****1 0.1381 10 C9 0.8707 1.7087 -0.0883 C.ar 1 ****1 -0.0108 11 N1 1.4779 -2.3949 -0.0870 N.2 1 ****1 -0.2500 12 C10 2.8710 -2.8441 -0.1465 C.3 1 ****1 0.0431 13 C11 3.3314 1.9881 -0.1338 C.ar 1 ****1 0.0174 14 C12 3.3771 3.2372 -0.7725 C.ar 1 ****1 -0.0508 15 C13 2.8744 -4.3732 -0.1517 C.3 1 ****1 -0.0361 16 C14 4.5559 3.9882 -0.8062 C.ar 1 ****1 -0.0582 17 C15 5.7210 3.5031 -0.2080 C.ar 1 ****1 -0.0504 18 C16 5.6838 2.2645 0.4398 C.ar 1 ****1 -0.0582 19 C17 4.5040 1.5132 0.4701 C.ar 1 ****1 -0.0508 20 C18 6.9861 4.3075 -0.2266 C.3 1 ****1 -0.0397 21 C19 4.2843 -4.9415 -0.1755 C.3 1 ****1 -0.0636 22 N2 -3.6626 -1.7663 0.0409 N.pl3 1 ****1 0.0564 23 O2 -4.7837 -1.2407 0.0400 O.2 1 ****1 -0.1261 24 O3 -3.4561 -2.9841 0.0659 O.2 1 ****1 -0.1261 25 H -3.6402 0.9035 0.0043 H 1 ****1 0.0640 26 H -1.0688 -2.4430 0.0074 H 1 ****1 0.0648 27 H -1.7132 2.3827 -0.0433 H 1 ****1 0.0624 28 H 0.7454 2.7330 -0.0986 H 1 ****1 0.0661 29 H 3.4059 -2.4826 0.7068 H 1 ****1 0.0509 30 H 3.3454 -2.4682 -1.0289 H 1 ****1 0.0509 31 H 2.5265 3.6073 -1.2247 H 1 ****1 0.0625 32 H 2.3493 -4.7165 -1.0185 H 1 ****1 0.0280 33 H 2.3996 -4.7069 0.7472 H 1 ****1 0.0280 34 H 4.5652 4.9069 -1.2761 H 1 ****1 0.0620 35 H 6.5336 1.9015 0.8993 H 1 ****1 0.0620 36 H 4.4968 0.5964 0.9439 H 1 ****1 0.0625 37 H 6.8222 5.2177 -0.7646 H 1 ****1 0.0278 38 H 7.7598 3.7444 -0.7056 H 1 ****1 0.0278 39 H 7.2794 4.5343 0.7771 H 1 ****1 0.0278 40 H 4.7826 -4.6220 -1.0668 H 1 ****1 0.0230 41 H 4.2383 -6.0104 -0.1561 H 1 ****1 0.0230 42 H 4.8241 -4.5922 0.6798 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 13 14 ar 17 14 16 ar 18 15 12 1 19 15 21 1 20 16 17 ar 21 17 18 ar 22 17 20 1 23 18 19 ar 24 19 13 ar 25 22 23 2 26 22 24 2 27 1 25 1 28 3 26 1 29 6 27 1 30 10 28 1 31 12 29 1 32 12 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 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 DC-LH-0000639 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3225 0.5615 -0.1179 C.ar 1 ****1 -0.0309 2 C2 -2.6936 -0.6905 -0.1257 C.ar 1 ****1 0.1270 3 C3 -1.2949 -0.7887 -0.1144 C.ar 1 ****1 -0.0187 4 C4 -0.5217 0.3824 -0.0917 C.ar 1 ****1 0.0459 5 C5 -1.1465 1.6355 -0.0830 C.ar 1 ****1 -0.0092 6 C6 -2.5454 1.7212 -0.0980 C.ar 1 ****1 -0.0516 7 C7 0.9625 0.3005 -0.0500 C.ar 1 ****1 0.2239 8 O1 1.6457 1.4833 -0.0616 O.2 1 ****1 -0.4372 9 C8 0.9937 2.7386 -0.0251 C.ar 1 ****1 0.1381 10 C9 -0.3412 2.8461 -0.0393 C.ar 1 ****1 -0.0108 11 N1 1.5748 -0.8367 0.0044 N.2 1 ****1 -0.2497 12 C10 3.0356 -0.7601 0.0981 C.3 1 ****1 0.0462 13 C11 1.9007 3.9030 0.0534 C.ar 1 ****1 0.0174 14 C12 3.1448 3.8865 -0.5933 C.ar 1 ****1 -0.0508 15 C13 3.5704 -2.1597 0.1851 C.3 1 ****1 -0.0214 16 C14 4.0255 4.9713 -0.4898 C.ar 1 ****1 -0.0582 17 C15 3.6847 6.0937 0.2714 C.ar 1 ****1 -0.0504 18 C16 2.4426 6.1222 0.9107 C.ar 1 ****1 -0.0582 19 C17 1.5664 5.0368 0.8097 C.ar 1 ****1 -0.0508 20 C18 4.6060 7.2739 0.3667 C.3 1 ****1 -0.0397 21 C19 5.0612 -2.4023 0.1992 C.3 1 ****1 -0.0482 22 C20 4.2495 -2.8003 -1.0006 C.3 1 ****1 -0.0482 23 N2 -3.5170 -1.9073 -0.1390 N.pl3 1 ****1 0.0564 24 O2 -4.7467 -1.7700 -0.1299 O.2 1 ****1 -0.1261 25 O3 -2.9306 -3.0000 -0.1580 O.2 1 ****1 -0.1261 26 H -4.3525 0.6259 -0.1267 H 1 ****1 0.0640 27 H -0.8380 -1.7140 -0.1226 H 1 ****1 0.0648 28 H -3.0032 2.6461 -0.0942 H 1 ****1 0.0624 29 H -0.7920 3.7743 -0.0194 H 1 ****1 0.0661 30 H 3.3147 -0.2100 0.9723 H 1 ****1 0.0512 31 H 3.4368 -0.2623 -0.7599 H 1 ****1 0.0512 32 H 3.4157 3.0633 -1.1537 H 1 ****1 0.0625 33 H 2.7496 -2.4236 0.8188 H 1 ****1 0.0318 34 H 4.9334 4.9418 -0.9795 H 1 ****1 0.0620 35 H 2.1695 6.9508 1.4618 H 1 ****1 0.0620 36 H 0.6587 5.0702 1.2996 H 1 ****1 0.0625 37 H 5.5026 7.0715 -0.1810 H 1 ****1 0.0278 38 H 4.8482 7.4553 1.3930 H 1 ****1 0.0278 39 H 4.1242 8.1365 -0.0439 H 1 ****1 0.0278 40 H 5.4745 -3.1542 0.8385 H 1 ****1 0.0269 41 H 5.9250 -1.7913 0.3586 H 1 ****1 0.0269 42 H 4.0855 -3.8357 -1.2153 H 1 ****1 0.0269 43 H 4.2971 -2.5897 -2.0485 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 23 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 13 14 ar 17 14 16 ar 18 15 12 1 19 15 21 1 20 16 17 ar 21 17 18 ar 22 17 20 1 23 18 19 ar 24 19 13 ar 25 21 22 1 26 22 15 1 27 23 24 2 28 23 25 2 29 1 26 1 30 3 27 1 31 6 28 1 32 10 29 1 33 12 30 1 34 12 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 @MOLECULE DC-LH-0000640 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6481 -0.6012 0.0438 C.ar 1 ****1 -0.0309 2 C2 -1.6945 -1.6265 -0.0134 C.ar 1 ****1 0.1270 3 C3 -0.3204 -1.3331 -0.0557 C.ar 1 ****1 -0.0187 4 C4 0.0971 0.0060 -0.0410 C.ar 1 ****1 0.0463 5 C5 -0.8598 1.0324 0.0295 C.ar 1 ****1 -0.0092 6 C6 -2.2263 0.7260 0.0701 C.ar 1 ****1 -0.0516 7 C7 1.5456 0.3562 -0.0960 C.ar 1 ****1 0.2288 8 O1 1.8266 1.6906 -0.1107 O.2 1 ****1 -0.4368 9 C8 0.8606 2.7055 0.0513 C.ar 1 ****1 0.1381 10 C9 -0.4452 2.4248 0.0944 C.ar 1 ****1 -0.0108 11 N1 2.4889 -0.5411 -0.1309 N.2 1 ****1 -0.2126 12 C10 3.8498 -0.1446 -0.1549 C.ar 1 ****1 0.0677 13 C11 1.4236 4.0638 0.1835 C.ar 1 ****1 0.0174 14 C12 2.6517 4.3819 -0.4151 C.ar 1 ****1 -0.0508 15 C13 4.3650 0.8844 0.6481 C.ar 1 ****1 -0.0362 16 C14 3.2247 5.6482 -0.2563 C.ar 1 ****1 -0.0582 17 C15 2.5877 6.6211 0.5185 C.ar 1 ****1 -0.0504 18 C16 1.3643 6.3132 1.1198 C.ar 1 ****1 -0.0582 19 C17 0.7910 5.0489 0.9563 C.ar 1 ****1 -0.0508 20 C18 3.1891 7.9815 0.7063 C.3 1 ****1 -0.0397 21 C19 4.7506 -0.8394 -0.9712 C.ar 1 ****1 -0.0362 22 C20 6.1050 -0.4770 -1.0275 C.ar 1 ****1 -0.0598 23 C21 6.5754 0.5973 -0.2750 C.ar 1 ****1 -0.0616 24 C22 5.7032 1.2789 0.5652 C.ar 1 ****1 -0.0598 25 N2 -2.1562 -3.0209 -0.0257 N.pl3 1 ****1 0.0564 26 O2 -3.3743 -3.2265 0.0125 O.2 1 ****1 -0.1261 27 O3 -1.2923 -3.9113 -0.0733 O.2 1 ****1 -0.1261 28 H -3.6547 -0.8277 0.0664 H 1 ****1 0.0640 29 H 0.3742 -2.0952 -0.0970 H 1 ****1 0.0648 30 H -2.9226 1.4860 0.1196 H 1 ****1 0.0624 31 H -1.1444 3.1799 0.1720 H 1 ****1 0.0661 32 H 3.1401 3.6707 -0.9814 H 1 ****1 0.0625 33 H 3.7402 1.3617 1.3166 H 1 ****1 0.0639 34 H 4.1237 5.8652 -0.7143 H 1 ****1 0.0620 35 H 0.8803 7.0249 1.6892 H 1 ****1 0.0620 36 H -0.1110 4.8371 1.4107 H 1 ****1 0.0625 37 H 4.1181 8.0368 0.1783 H 1 ****1 0.0278 38 H 3.3602 8.1552 1.7482 H 1 ****1 0.0278 39 H 2.5183 8.7236 0.3265 H 1 ****1 0.0278 40 H 4.4129 -1.6309 -1.5407 H 1 ****1 0.0639 41 H 6.7549 -1.0079 -1.6282 H 1 ****1 0.0618 42 H 7.5644 0.8847 -0.3411 H 1 ****1 0.0618 43 H 6.0430 2.0751 1.1270 H 1 ****1 0.0618 @BOND 1 1 2 ar 2 2 3 ar 3 2 25 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 21 ar 17 13 14 ar 18 14 16 ar 19 15 12 ar 20 16 17 ar 21 17 18 ar 22 17 20 1 23 18 19 ar 24 19 13 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 24 15 ar 29 25 26 2 30 25 27 2 31 1 28 1 32 3 29 1 33 6 30 1 34 10 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 24 43 1 @MOLECULE DC-LH-0000641 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6774 0.3165 0.1085 C.ar 1 ****1 -0.0309 2 C2 -2.3505 -1.0446 0.0671 C.ar 1 ****1 0.1270 3 C3 -1.0121 -1.4616 -0.0112 C.ar 1 ****1 -0.0187 4 C4 0.0058 -0.4991 -0.0504 C.ar 1 ****1 0.0463 5 C5 -0.3204 0.8672 -0.0043 C.ar 1 ****1 -0.0092 6 C6 -1.6593 1.2697 0.0713 C.ar 1 ****1 -0.0516 7 C7 1.4341 -0.9082 -0.1564 C.ar 1 ****1 0.2288 8 O1 2.3450 0.1059 -0.1207 O.2 1 ****1 -0.4368 9 C8 2.0001 1.4741 -0.1375 C.ar 1 ****1 0.1381 10 C9 0.7272 1.8753 -0.0609 C.ar 1 ****1 -0.0108 11 N1 1.7992 -2.1516 -0.2796 N.2 1 ****1 -0.2126 12 C10 3.1693 -2.4784 -0.4157 C.ar 1 ****1 0.0677 13 C11 3.1551 2.3857 -0.2608 C.ar 1 ****1 0.0174 14 C12 4.4140 1.9951 0.2196 C.ar 1 ****1 -0.0508 15 C13 4.0379 -1.7931 -1.2759 C.ar 1 ****1 -0.0359 16 C14 5.5316 2.8225 0.0706 C.ar 1 ****1 -0.0582 17 C15 5.4148 4.0621 -0.5634 C.ar 1 ****1 -0.0504 18 C16 4.1685 4.4526 -1.0614 C.ar 1 ****1 -0.0582 19 C17 3.0522 3.6238 -0.9117 C.ar 1 ****1 -0.0508 20 C18 6.6115 4.9434 -0.7614 C.3 1 ****1 -0.0397 21 C19 3.6815 -3.5756 0.2834 C.ar 1 ****1 -0.0359 22 C20 5.0332 -3.9397 0.1733 C.ar 1 ****1 -0.0568 23 C21 5.9062 -3.1979 -0.6300 C.ar 1 ****1 -0.0503 24 C22 5.3926 -2.1275 -1.3643 C.ar 1 ****1 -0.0568 25 C23 7.3506 -3.5780 -0.7724 C.3 1 ****1 -0.0397 26 N2 -3.4336 -2.0363 0.1134 N.pl3 1 ****1 0.0564 27 O2 -4.5982 -1.6193 0.1740 O.2 1 ****1 -0.1261 28 O3 -3.1167 -3.2334 0.0757 O.2 1 ****1 -0.1261 29 H -3.6644 0.6124 0.1661 H 1 ****1 0.0640 30 H -0.7802 -2.4668 -0.0395 H 1 ****1 0.0648 31 H -1.8937 2.2743 0.0997 H 1 ****1 0.0624 32 H 0.4923 2.8800 -0.0422 H 1 ****1 0.0661 33 H 4.5171 1.0826 0.6904 H 1 ****1 0.0625 34 H 3.6693 -1.0243 -1.8573 H 1 ****1 0.0639 35 H 6.4485 2.5155 0.4313 H 1 ****1 0.0620 36 H 4.0714 5.3599 -1.5434 H 1 ****1 0.0620 37 H 2.1396 3.9275 -1.2856 H 1 ****1 0.0625 38 H 7.4697 4.4848 -0.3164 H 1 ****1 0.0278 39 H 6.4353 5.8930 -0.3007 H 1 ****1 0.0278 40 H 6.7834 5.0814 -1.8085 H 1 ****1 0.0278 41 H 3.0554 -4.1272 0.8907 H 1 ****1 0.0639 42 H 5.3856 -4.7611 0.6891 H 1 ****1 0.0621 43 H 6.0170 -1.5793 -1.9765 H 1 ****1 0.0621 44 H 7.5636 -4.4136 -0.1391 H 1 ****1 0.0278 45 H 7.9668 -2.7501 -0.4899 H 1 ****1 0.0278 46 H 7.5514 -3.8412 -1.7899 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 26 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 21 ar 17 13 14 ar 18 14 16 ar 19 15 12 ar 20 16 17 ar 21 17 18 ar 22 17 20 1 23 18 19 ar 24 19 13 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 23 25 1 29 24 15 ar 30 26 27 2 31 26 28 2 32 1 29 1 33 3 30 1 34 6 31 1 35 10 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 18 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 @MOLECULE DC-LH-0000642 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6416 0.4883 0.0420 C.ar 1 ****1 -0.0309 2 C2 -2.4480 -0.8988 0.0474 C.ar 1 ****1 0.1270 3 C3 -1.1541 -1.4442 0.0204 C.ar 1 ****1 -0.0187 4 C4 -0.0461 -0.5839 -0.0180 C.ar 1 ****1 0.0463 5 C5 -0.2387 0.8065 -0.0224 C.ar 1 ****1 -0.0092 6 C6 -1.5354 1.3371 0.0090 C.ar 1 ****1 -0.0516 7 C7 1.3370 -1.1348 -0.0515 C.ar 1 ****1 0.2288 8 O1 2.3356 -0.2135 -0.1403 O.2 1 ****1 -0.4368 9 C8 2.1314 1.1841 -0.1473 C.ar 1 ****1 0.1381 10 C9 0.9039 1.7077 -0.0603 C.ar 1 ****1 -0.0108 11 N1 1.5763 -2.4116 0.0058 N.2 1 ****1 -0.2126 12 C10 2.8900 -2.9326 -0.0235 C.ar 1 ****1 0.0677 13 C11 3.3774 1.9777 -0.1968 C.ar 1 ****1 0.0174 14 C12 3.4196 3.2759 -0.7262 C.ar 1 ****1 -0.0508 15 C13 3.9292 -2.4093 -0.8027 C.ar 1 ****1 -0.0357 16 C14 4.6122 4.0091 -0.7418 C.ar 1 ****1 -0.0582 17 C15 5.7959 3.4509 -0.2515 C.ar 1 ****1 -0.0504 18 C16 5.7680 2.1514 0.2606 C.ar 1 ****1 -0.0582 19 C17 4.5743 1.4249 0.2846 C.ar 1 ****1 -0.0508 20 C18 7.0748 4.2338 -0.2381 C.3 1 ****1 -0.0397 21 C19 3.1579 -4.0967 0.7090 C.ar 1 ****1 -0.0357 22 C20 4.4246 -4.7051 0.6837 C.ar 1 ****1 -0.0481 23 C21 5.4606 -4.1562 -0.0832 C.ar 1 ****1 0.0549 24 C22 5.1997 -2.9940 -0.8171 C.ar 1 ****1 -0.0481 25 N2 -3.6171 -1.7880 0.0781 N.pl3 1 ****1 0.0564 26 O2 -4.7413 -1.2549 0.0773 O.2 1 ****1 -0.1261 27 O3 -3.4188 -3.0049 0.1018 O.2 1 ****1 -0.1261 28 C23 6.8301 -4.7846 -0.1633 C.3 1 ****1 0.4174 29 F1 6.9605 -5.9246 0.5691 F 1 ****1 -0.1659 30 F2 7.1712 -5.1201 -1.4398 F 1 ****1 -0.1659 31 F3 7.8119 -3.9456 0.2718 F 1 ****1 -0.1659 32 H -3.5963 0.8796 0.0623 H 1 ****1 0.0640 33 H -1.0195 -2.4674 0.0287 H 1 ****1 0.0648 34 H -1.6723 2.3599 0.0078 H 1 ****1 0.0624 35 H 0.7694 2.7301 -0.0207 H 1 ****1 0.0661 36 H 2.5590 3.6967 -1.1099 H 1 ****1 0.0625 37 H 3.7534 -1.5722 -1.3801 H 1 ****1 0.0639 38 H 4.6173 4.9699 -1.1185 H 1 ****1 0.0620 39 H 6.6348 1.7249 0.6237 H 1 ****1 0.0620 40 H 4.5728 0.4648 0.6631 H 1 ****1 0.0625 41 H 6.9063 5.1995 -0.6669 H 1 ****1 0.0278 42 H 7.8167 3.7148 -0.8083 H 1 ****1 0.0278 43 H 7.4139 4.3457 0.7706 H 1 ****1 0.0278 44 H 2.4080 -4.5169 1.2801 H 1 ****1 0.0639 45 H 4.5927 -5.5619 1.2337 H 1 ****1 0.0624 46 H 5.9532 -2.5632 -1.3754 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 25 1 4 3 4 ar 5 4 5 ar 6 4 7 ar 7 5 6 ar 8 6 1 ar 9 7 8 ar 10 7 11 2 11 8 9 ar 12 9 10 ar 13 9 13 1 14 10 5 ar 15 11 12 1 16 12 21 ar 17 13 14 ar 18 14 16 ar 19 15 12 ar 20 16 17 ar 21 17 18 ar 22 17 20 1 23 18 19 ar 24 19 13 ar 25 21 22 ar 26 22 23 ar 27 23 24 ar 28 23 28 1 29 24 15 ar 30 25 26 2 31 25 27 2 32 28 29 1 33 28 30 1 34 28 31 1 35 1 32 1 36 3 33 1 37 6 34 1 38 10 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 22 45 1 49 24 46 1 @MOLECULE DC-LH-0000643 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4544 0.7033 0.2639 C.ar 1 ****1 -0.0570 2 C2 -2.3881 -0.6879 0.3601 C.ar 1 ****1 -0.0498 3 C3 -1.1367 -1.3136 0.2915 C.ar 1 ****1 -0.0493 4 C4 0.0455 -0.5641 0.1626 C.ar 1 ****1 0.0041 5 C5 -0.0344 0.8439 0.1144 C.ar 1 ****1 0.0449 6 C6 -1.2878 1.4631 0.1427 C.ar 1 ****1 -0.0394 7 C7 1.3573 -1.2446 -0.0059 C.2 1 ****1 -0.0109 8 C8 2.4664 -0.4835 0.0770 C.2 1 ****1 -0.0523 9 C9 2.4406 0.9875 0.3799 C.3 1 ****1 0.0589 10 N1 1.1671 1.5825 0.0158 N.am 1 ****1 -0.2614 11 C10 3.4164 1.7951 -0.4762 C.3 1 ****1 -0.0194 12 C11 2.8014 3.1913 -0.4795 C.3 1 ****1 0.0267 13 C12 1.3166 2.9107 -0.3917 C.2 1 ****1 0.2206 14 O1 0.4620 3.7406 -0.6581 O.2 1 ****1 -0.2752 15 C13 2.7364 1.1906 1.8793 C.3 1 ****1 -0.0395 16 C14 1.5588 -2.6787 -0.2991 C.ar 1 ****1 -0.0175 17 C15 -3.6397 -1.5081 0.4606 C.3 1 ****1 -0.0397 18 C16 1.2133 -3.1903 -1.5565 C.ar 1 ****1 -0.0540 19 C17 1.3971 -4.5446 -1.8408 C.ar 1 ****1 -0.0612 20 C18 1.9276 -5.3952 -0.8717 C.ar 1 ****1 -0.0617 21 C19 2.2739 -4.8943 0.3827 C.ar 1 ****1 -0.0612 22 C20 2.0901 -3.5403 0.6696 C.ar 1 ****1 -0.0540 23 H -3.3724 1.1745 0.2823 H 1 ****1 0.0621 24 H -1.0817 -2.3432 0.3363 H 1 ****1 0.0627 25 H -1.3520 2.4907 0.0735 H 1 ****1 0.0636 26 H 3.3817 -0.9352 -0.0757 H 1 ****1 0.0599 27 H 3.4752 1.3990 -1.4685 H 1 ****1 0.0294 28 H 4.4182 1.7780 -0.1009 H 1 ****1 0.0294 29 H 3.0410 3.7147 -1.3815 H 1 ****1 0.0359 30 H 3.1605 3.8117 0.3148 H 1 ****1 0.0359 31 H 2.0438 0.6181 2.4602 H 1 ****1 0.0254 32 H 2.6369 2.2272 2.1253 H 1 ****1 0.0254 33 H 3.7338 0.8675 2.0930 H 1 ****1 0.0254 34 H -4.4892 -0.8588 0.5023 H 1 ****1 0.0278 35 H -3.6041 -2.1061 1.3472 H 1 ****1 0.0278 36 H -3.7189 -2.1444 -0.3959 H 1 ****1 0.0278 37 H 0.8209 -2.5631 -2.2760 H 1 ****1 0.0624 38 H 1.1403 -4.9164 -2.7687 H 1 ****1 0.0618 39 H 2.0640 -6.3961 -1.0829 H 1 ****1 0.0618 40 H 2.6661 -5.5247 1.0995 H 1 ****1 0.0618 41 H 2.3467 -3.1725 1.5991 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 16 ar 26 1 23 1 27 3 24 1 28 6 25 1 29 8 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 15 31 1 35 15 32 1 36 15 33 1 37 17 34 1 38 17 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 @MOLECULE DC-LH-0000644 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4529 0.7044 0.2449 C.ar 1 ****1 -0.0570 2 C2 -2.3888 -0.6844 0.3720 C.ar 1 ****1 -0.0498 3 C3 -1.1377 -1.3128 0.3247 C.ar 1 ****1 -0.0493 4 C4 0.0461 -0.5675 0.1864 C.ar 1 ****1 0.0041 5 C5 -0.0318 0.8392 0.1071 C.ar 1 ****1 0.0449 6 C6 -1.2847 1.4601 0.1143 C.ar 1 ****1 -0.0394 7 C7 1.3581 -1.2531 0.0404 C.2 1 ****1 -0.0109 8 C8 2.4676 -0.4914 0.1132 C.2 1 ****1 -0.0523 9 C9 2.4416 0.9858 0.3844 C.3 1 ****1 0.0589 10 N1 1.1711 1.5742 -0.0003 N.am 1 ****1 -0.2614 11 C10 3.4236 1.7737 -0.4829 C.3 1 ****1 -0.0194 12 C11 2.8102 3.1702 -0.5200 C.3 1 ****1 0.0267 13 C12 1.3247 2.8931 -0.4353 C.2 1 ****1 0.2206 14 O1 0.4726 3.7181 -0.7246 O.2 1 ****1 -0.2752 15 C13 2.7285 1.2207 1.8808 C.3 1 ****1 -0.0395 16 C14 1.5591 -2.6934 -0.2214 C.ar 1 ****1 -0.0175 17 C15 -3.6422 -1.5007 0.4822 C.3 1 ****1 -0.0397 18 C16 1.2126 -3.2325 -1.4656 C.ar 1 ****1 -0.0538 19 C17 1.3952 -4.5938 -1.7211 C.ar 1 ****1 -0.0583 20 C18 1.9178 -5.4374 -0.7337 C.ar 1 ****1 -0.0504 21 C19 2.2780 -4.8944 0.5053 C.ar 1 ****1 -0.0583 22 C20 2.0945 -3.5331 0.7623 C.ar 1 ****1 -0.0538 23 C21 2.1440 -6.8918 -1.0236 C.3 1 ****1 -0.0397 24 H -3.3704 1.1768 0.2473 H 1 ****1 0.0621 25 H -1.0842 -2.3412 0.3924 H 1 ****1 0.0627 26 H -1.3472 2.4861 0.0223 H 1 ****1 0.0636 27 H 3.3832 -0.9471 -0.0246 H 1 ****1 0.0599 28 H 3.4879 1.3564 -1.4660 H 1 ****1 0.0294 29 H 4.4231 1.7637 -0.1011 H 1 ****1 0.0294 30 H 3.0559 3.6738 -1.4315 H 1 ****1 0.0359 31 H 3.1653 3.8072 0.2630 H 1 ****1 0.0359 32 H 2.0318 0.6616 2.4697 H 1 ****1 0.0254 33 H 2.6288 2.2625 2.1039 H 1 ****1 0.0254 34 H 3.7242 0.9012 2.1075 H 1 ****1 0.0254 35 H -4.4910 -0.8497 0.5046 H 1 ****1 0.0278 36 H -3.6128 -2.0796 1.3816 H 1 ****1 0.0278 37 H -3.7168 -2.1552 -0.3609 H 1 ****1 0.0278 38 H 0.8199 -2.6211 -2.1984 H 1 ****1 0.0624 39 H 1.1431 -4.9802 -2.6442 H 1 ****1 0.0620 40 H 2.6819 -5.5035 1.2338 H 1 ****1 0.0620 41 H 2.3552 -3.1448 1.6823 H 1 ****1 0.0624 42 H 1.8065 -7.1147 -2.0142 H 1 ****1 0.0278 43 H 1.5989 -7.4848 -0.3192 H 1 ****1 0.0278 44 H 3.1878 -7.1132 -0.9441 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 20 23 1 25 21 22 ar 26 22 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 23 44 1 @MOLECULE DC-LH-0000645 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4527 0.7105 0.3558 C.ar 1 ****1 -0.0570 2 C2 -2.3560 -0.6809 0.4153 C.ar 1 ****1 -0.0498 3 C3 -1.0939 -1.2786 0.3038 C.ar 1 ****1 -0.0493 4 C4 0.0695 -0.5018 0.1666 C.ar 1 ****1 0.0041 5 C5 -0.0399 0.9050 0.1569 C.ar 1 ****1 0.0449 6 C6 -1.3047 1.4971 0.2286 C.ar 1 ****1 -0.0394 7 C7 1.3907 -1.1505 -0.0504 C.2 1 ****1 -0.0109 8 C8 2.4855 -0.3685 0.0296 C.2 1 ****1 -0.0523 9 C9 2.4363 1.0926 0.3749 C.3 1 ****1 0.0589 10 N1 1.1439 1.6707 0.0526 N.am 1 ****1 -0.2614 11 C10 3.3781 1.9437 -0.4772 C.3 1 ****1 -0.0194 12 C11 2.7347 3.3262 -0.4298 C.3 1 ****1 0.0267 13 C12 1.2581 3.0122 -0.3207 C.2 1 ****1 0.2206 14 O1 0.3814 3.8312 -0.5467 O.2 1 ****1 -0.2752 15 C13 2.7584 1.2600 1.8733 C.3 1 ****1 -0.0395 16 C14 1.6141 -2.5707 -0.3930 C.ar 1 ****1 -0.0172 17 C15 -3.5870 -1.5307 0.5247 C.3 1 ****1 -0.0397 18 C16 1.2176 -3.0587 -1.6436 C.ar 1 ****1 -0.0511 19 C17 1.4205 -4.4006 -1.9763 C.ar 1 ****1 -0.0499 20 C18 2.0275 -5.2725 -1.0654 C.ar 1 ****1 -0.0588 21 C19 2.4193 -4.7848 0.1874 C.ar 1 ****1 -0.0609 22 C20 2.2151 -3.4436 0.5215 C.ar 1 ****1 -0.0540 23 C21 2.2407 -6.7176 -1.4066 C.3 1 ****1 -0.0397 24 H -3.3794 1.1618 0.4063 H 1 ****1 0.0621 25 H -1.0170 -2.3076 0.3227 H 1 ****1 0.0627 26 H -1.3911 2.5246 0.1871 H 1 ****1 0.0636 27 H 3.4062 -0.7961 -0.1560 H 1 ****1 0.0599 28 H 3.4251 1.5763 -1.4811 H 1 ****1 0.0294 29 H 4.3874 1.9374 -0.1220 H 1 ****1 0.0294 30 H 2.9453 3.8790 -1.3214 H 1 ****1 0.0359 31 H 3.0971 3.9321 0.3743 H 1 ****1 0.0359 32 H 2.0894 0.6573 2.4513 H 1 ****1 0.0254 33 H 2.6429 2.2871 2.1503 H 1 ****1 0.0254 34 H 3.7662 0.9518 2.0581 H 1 ****1 0.0254 35 H -4.4491 -0.9015 0.6008 H 1 ****1 0.0278 36 H -3.5180 -2.1481 1.3959 H 1 ****1 0.0278 37 H -3.6721 -2.1487 -0.3446 H 1 ****1 0.0278 38 H 0.7726 -2.4234 -2.3243 H 1 ****1 0.0626 39 H 2.1843 -6.2618 -1.3137 H 1 ****1 0.0620 40 H 2.8621 -5.4208 0.8689 H 1 ****1 0.0618 41 H 2.5089 -3.0947 1.4473 H 1 ****1 0.0624 42 H 2.0518 -7.3752 -2.2293 H 1 ****1 0.0278 43 H 1.7263 -7.0748 -0.5390 H 1 ****1 0.0278 44 H 3.2920 -6.6855 -1.2098 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 19 23 1 24 20 21 ar 25 21 22 ar 26 22 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 23 44 1 @MOLECULE DC-LH-0000646 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5518 1.0407 0.2088 C.ar 1 ****1 -0.0570 2 C2 -2.5369 -0.3550 0.2287 C.ar 1 ****1 -0.0498 3 C3 -1.3059 -1.0212 0.1733 C.ar 1 ****1 -0.0493 4 C4 -0.0955 -0.3090 0.1201 C.ar 1 ****1 0.0041 5 C5 -0.1243 1.1014 0.1349 C.ar 1 ****1 0.0449 6 C6 -1.3560 1.7629 0.1582 C.ar 1 ****1 -0.0394 7 C7 1.1953 -1.0248 -0.0449 C.2 1 ****1 -0.0109 8 C8 2.3295 -0.3134 0.1031 C.2 1 ****1 -0.0523 9 C9 2.3483 1.1436 0.4665 C.3 1 ****1 0.0589 10 N1 1.1054 1.7992 0.0996 N.am 1 ****1 -0.2614 11 C10 3.3731 1.9471 -0.3338 C.3 1 ****1 -0.0194 12 C11 2.8081 3.3637 -0.2978 C.3 1 ****1 0.0267 13 C12 1.3130 3.1344 -0.2542 C.2 1 ****1 0.2206 14 O1 0.4945 4.0046 -0.5097 O.2 1 ****1 -0.2752 15 C13 2.6156 1.2739 1.9792 C.3 1 ****1 -0.0395 16 C14 1.3572 -2.4516 -0.3769 C.ar 1 ****1 -0.0173 17 C15 -3.8122 -1.1431 0.2734 C.3 1 ****1 -0.0397 18 C16 1.4113 -2.8604 -1.7125 C.ar 1 ****1 -0.0506 19 C17 1.5714 -4.2125 -2.0232 C.ar 1 ****1 -0.0194 20 C18 1.6784 -5.1685 -1.0097 C.ar 1 ****1 0.1201 21 C19 1.6203 -4.7609 0.3240 C.ar 1 ****1 -0.0194 22 C20 1.4628 -3.4071 0.6393 C.ar 1 ****1 -0.0506 23 O2 1.8332 -6.4539 -1.4504 O.3 1 ****1 -0.4951 24 C21 1.9855 -7.4580 -0.4551 C.3 1 ****1 0.0788 25 H -3.4528 1.5433 0.2317 H 1 ****1 0.0621 26 H -1.2874 -2.0530 0.1716 H 1 ****1 0.0627 27 H -1.3825 2.7944 0.1377 H 1 ****1 0.0636 28 H 3.2314 -0.7939 -0.0406 H 1 ****1 0.0599 29 H 3.4430 1.5871 -1.3390 H 1 ****1 0.0294 30 H 4.3638 1.8796 0.0646 H 1 ****1 0.0294 31 H 3.0877 3.9113 -1.1735 H 1 ****1 0.0359 32 H 3.1699 3.9405 0.5276 H 1 ****1 0.0359 33 H 1.8885 0.7051 2.5202 H 1 ****1 0.0254 34 H 2.5490 2.3027 2.2659 H 1 ****1 0.0254 35 H 3.5949 0.9045 2.2015 H 1 ****1 0.0254 36 H -4.6448 -0.4722 0.3127 H 1 ****1 0.0278 37 H -3.8156 -1.7671 1.1426 H 1 ****1 0.0278 38 H -3.8861 -1.7522 -0.6032 H 1 ****1 0.0278 39 H 1.3328 -2.1630 -2.4692 H 1 ****1 0.0625 40 H 1.6111 -4.5085 -3.0110 H 1 ****1 0.0654 41 H 1.6936 -5.4601 1.0795 H 1 ****1 0.0654 42 H 1.4243 -3.1117 1.6273 H 1 ****1 0.0625 43 H 2.0971 -8.4125 -0.9256 H 1 ****1 0.0660 44 H 1.1207 -7.4698 0.1748 H 1 ****1 0.0660 45 H 2.8533 -7.2472 0.1343 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 20 23 1 25 21 22 ar 26 22 16 ar 27 23 24 1 28 1 25 1 29 3 26 1 30 6 27 1 31 8 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 15 34 1 38 15 35 1 39 17 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 24 43 1 47 24 44 1 48 24 45 1 @MOLECULE DC-LH-0000647 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4838 0.8152 0.1713 C.ar 1 ****1 -0.0570 2 C2 -2.4618 -0.5801 0.2008 C.ar 1 ****1 -0.0498 3 C3 -1.2275 -1.2418 0.1529 C.ar 1 ****1 -0.0493 4 C4 -0.0199 -0.5253 0.0948 C.ar 1 ****1 0.0041 5 C5 -0.0571 0.8858 0.0957 C.ar 1 ****1 0.0449 6 C6 -1.2919 1.5419 0.1150 C.ar 1 ****1 -0.0394 7 C7 1.2756 -1.2379 -0.0573 C.2 1 ****1 -0.0109 8 C8 2.4044 -0.5139 0.0776 C.2 1 ****1 -0.0523 9 C9 2.4151 0.9492 0.4209 C.3 1 ****1 0.0589 10 N1 1.1669 1.5922 0.0514 N.am 1 ****1 -0.2614 11 C10 3.4304 1.7541 -0.3907 C.3 1 ****1 -0.0194 12 C11 2.8562 3.1677 -0.3604 C.3 1 ****1 0.0267 13 C12 1.3624 2.9285 -0.3098 C.2 1 ****1 0.2206 14 O1 0.5383 3.7910 -0.5653 O.2 1 ****1 -0.2752 15 C13 2.6859 1.1016 1.9314 C.3 1 ****1 -0.0395 16 C14 1.4487 -2.6735 -0.3543 C.ar 1 ****1 -0.0175 17 C15 -3.7350 -1.3712 0.2488 C.3 1 ****1 -0.0397 18 C16 1.5027 -3.1207 -1.6750 C.ar 1 ****1 -0.0537 19 C17 1.6913 -4.4796 -1.9541 C.ar 1 ****1 -0.0575 20 C18 1.8327 -5.4321 -0.9254 C.ar 1 ****1 -0.0419 21 C19 1.7610 -4.9626 0.3970 C.ar 1 ****1 -0.0575 22 C20 1.5747 -3.6030 0.6801 C.ar 1 ****1 -0.0537 23 C21 2.0700 -6.9142 -1.2700 C.3 1 ****1 -0.0127 24 C22 0.8860 -7.4599 -2.0966 C.3 1 ****1 -0.0560 25 C23 3.3681 -7.0519 -2.0957 C.3 1 ****1 -0.0560 26 C24 2.2209 -7.8263 -0.0312 C.3 1 ****1 -0.0560 27 H -3.3872 1.3137 0.1911 H 1 ****1 0.0621 28 H -1.2048 -2.2736 0.1605 H 1 ****1 0.0627 29 H -1.3230 2.5731 0.0873 H 1 ****1 0.0636 30 H 3.3095 -0.9895 -0.0623 H 1 ****1 0.0599 31 H 3.4968 1.3881 -1.3940 H 1 ****1 0.0294 32 H 4.4239 1.6955 0.0022 H 1 ****1 0.0294 33 H 3.1287 3.7122 -1.2402 H 1 ****1 0.0359 34 H 3.2174 3.7516 0.4603 H 1 ****1 0.0359 35 H 1.9665 0.5321 2.4819 H 1 ****1 0.0254 36 H 2.6093 2.1331 2.2051 H 1 ****1 0.0254 37 H 3.6697 0.7453 2.1551 H 1 ****1 0.0254 38 H -4.5695 -0.7024 0.2814 H 1 ****1 0.0278 39 H -3.7385 -1.9887 1.1226 H 1 ****1 0.0278 40 H -3.8053 -1.9870 -0.6234 H 1 ****1 0.0278 41 H 1.4032 -2.4464 -2.4499 H 1 ****1 0.0624 42 H 1.7276 -4.7912 -2.9372 H 1 ****1 0.0621 43 H 1.8474 -5.6334 1.1765 H 1 ****1 0.0621 44 H 1.5302 -3.2859 1.6611 H 1 ****1 0.0624 45 H 0.7485 -6.8527 -2.9668 H 1 ****1 0.0238 46 H -0.0037 -7.4384 -1.5025 H 1 ****1 0.0238 47 H 1.0923 -8.4670 -2.3933 H 1 ****1 0.0238 48 H 3.3043 -6.4333 -2.9664 H 1 ****1 0.0238 49 H 3.4961 -8.0722 -2.3916 H 1 ****1 0.0238 50 H 4.2033 -6.7456 -1.5010 H 1 ****1 0.0238 51 H 1.3384 -7.7597 0.5703 H 1 ****1 0.0238 52 H 3.0679 -7.5120 0.5421 H 1 ****1 0.0238 53 H 2.3607 -8.8386 -0.3485 H 1 ****1 0.0238 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 20 23 1 25 21 22 ar 26 22 16 ar 27 23 24 1 28 23 25 1 29 23 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 21 43 1 47 22 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 @MOLECULE DC-LH-0000648 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4538 0.7024 0.2616 C.ar 1 ****1 -0.0570 2 C2 -2.3876 -0.6884 0.3618 C.ar 1 ****1 -0.0498 3 C3 -1.1363 -1.3146 0.2950 C.ar 1 ****1 -0.0493 4 C4 0.0460 -0.5654 0.1644 C.ar 1 ****1 0.0041 5 C5 -0.0339 0.8426 0.1127 C.ar 1 ****1 0.0449 6 C6 -1.2872 1.4618 0.1389 C.ar 1 ****1 -0.0394 7 C7 1.3581 -1.2459 -0.0025 C.2 1 ****1 -0.0109 8 C8 2.4672 -0.4846 0.0803 C.2 1 ****1 -0.0523 9 C9 2.4407 0.9874 0.3809 C.3 1 ****1 0.0589 10 N1 1.1677 1.5808 0.0130 N.am 1 ****1 -0.2614 11 C10 3.4177 1.7937 -0.4749 C.3 1 ****1 -0.0194 12 C11 2.8020 3.1896 -0.4824 C.3 1 ****1 0.0267 13 C12 1.3172 2.9082 -0.3973 C.2 1 ****1 0.2206 14 O1 0.4625 3.7365 -0.6677 O.2 1 ****1 -0.2752 15 C13 2.7336 1.1933 1.8804 C.3 1 ****1 -0.0395 16 C14 1.5598 -2.6798 -0.2955 C.ar 1 ****1 -0.0173 17 C15 -3.6400 -1.5075 0.4642 C.3 1 ****1 -0.0397 18 C16 1.2168 -3.1895 -1.5566 C.ar 1 ****1 -0.0513 19 C17 1.4016 -4.5435 -1.8409 C.ar 1 ****1 -0.0259 20 C18 1.9283 -5.3825 -0.8657 C.ar 1 ****1 0.1234 21 C19 2.2733 -4.8950 0.3899 C.ar 1 ****1 -0.0259 22 C20 2.0889 -3.5414 0.6773 C.ar 1 ****1 -0.0513 23 F1 2.1052 -6.6816 -1.1393 F 1 ****1 -0.2055 24 H -3.3718 1.1736 0.2784 H 1 ****1 0.0621 25 H -1.0814 -2.3440 0.3424 H 1 ****1 0.0627 26 H -1.3513 2.4893 0.0669 H 1 ****1 0.0636 27 H 3.3827 -0.9364 -0.0706 H 1 ****1 0.0599 28 H 3.4788 1.3956 -1.4662 H 1 ****1 0.0294 29 H 4.4188 1.7780 -0.0974 H 1 ****1 0.0294 30 H 3.0433 3.7113 -1.3849 H 1 ****1 0.0359 31 H 3.1591 3.8119 0.3114 H 1 ****1 0.0359 32 H 2.0401 0.6216 2.4611 H 1 ****1 0.0254 33 H 2.6332 2.2303 2.1243 H 1 ****1 0.0254 34 H 3.7307 0.8709 2.0966 H 1 ****1 0.0254 35 H -4.4890 -0.8575 0.5041 H 1 ****1 0.0278 36 H -3.6049 -2.1033 1.3523 H 1 ****1 0.0278 37 H -3.7194 -2.1460 -0.3907 H 1 ****1 0.0278 38 H 0.8266 -2.5614 -2.2765 H 1 ****1 0.0624 39 H 1.1490 -4.9191 -2.7684 H 1 ****1 0.0646 40 H 2.6630 -5.5294 1.1045 H 1 ****1 0.0646 41 H 2.3425 -3.1735 1.6076 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 20 23 1 25 21 22 ar 26 22 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 21 40 1 44 22 41 1 @MOLECULE DC-LH-0000649 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4662 0.7271 0.2950 C.ar 1 ****1 -0.0570 2 C2 -2.4099 -0.6642 0.3939 C.ar 1 ****1 -0.0498 3 C3 -1.1634 -1.2996 0.3225 C.ar 1 ****1 -0.0493 4 C4 0.0246 -0.5597 0.1884 C.ar 1 ****1 0.0042 5 C5 -0.0456 0.8489 0.1345 C.ar 1 ****1 0.0449 6 C6 -1.2944 1.4773 0.1667 C.ar 1 ****1 -0.0394 7 C7 1.3314 -1.2505 0.0219 C.2 1 ****1 -0.0081 8 C8 2.4463 -0.4963 0.0928 C.2 1 ****1 -0.0522 9 C9 2.4330 0.9789 0.3771 C.3 1 ****1 0.0589 10 N1 1.1598 1.5796 0.0245 N.am 1 ****1 -0.2614 11 C10 3.4035 1.7698 -0.4999 C.3 1 ****1 -0.0194 12 C11 2.8000 3.1710 -0.5073 C.3 1 ****1 0.0267 13 C12 1.3143 2.9039 -0.3943 C.2 1 ****1 0.2206 14 O1 0.4634 3.7409 -0.6506 O.2 1 ****1 -0.2752 15 C13 2.7494 1.1960 1.8706 C.3 1 ****1 -0.0395 16 C14 1.5233 -2.6920 -0.2401 C.ar 1 ****1 0.0177 17 C15 -3.6681 -1.4742 0.4956 C.3 1 ****1 -0.0397 18 C16 1.2200 -3.2429 -1.4904 C.ar 1 ****1 0.1311 19 C17 1.3943 -4.6024 -1.7389 C.ar 1 ****1 -0.0258 20 C18 1.8795 -5.4337 -0.7305 C.ar 1 ****1 -0.0590 21 C19 2.1873 -4.9011 0.5220 C.ar 1 ****1 -0.0610 22 C20 2.0101 -3.5365 0.7682 C.ar 1 ****1 -0.0513 23 F1 0.7556 -2.4667 -2.4812 F 1 ****1 -0.2049 24 H -3.3804 1.2053 0.3169 H 1 ****1 0.0621 25 H -1.1162 -2.3295 0.3692 H 1 ****1 0.0627 26 H -1.3512 2.5052 0.0949 H 1 ****1 0.0636 27 H 3.3578 -0.9568 -0.0562 H 1 ****1 0.0599 28 H 3.4450 1.3642 -1.4892 H 1 ****1 0.0294 29 H 4.4104 1.7475 -0.1387 H 1 ****1 0.0294 30 H 3.0301 3.6837 -1.4179 H 1 ****1 0.0359 31 H 3.1763 3.7958 0.2755 H 1 ****1 0.0359 32 H 2.0602 0.6349 2.4665 H 1 ****1 0.0254 33 H 2.6605 2.2358 2.1065 H 1 ****1 0.0254 34 H 3.7471 0.8679 2.0752 H 1 ****1 0.0254 35 H -4.5121 -0.8180 0.5393 H 1 ****1 0.0278 36 H -3.6359 -2.0734 1.3816 H 1 ****1 0.0278 37 H -3.7538 -2.1091 -0.3614 H 1 ****1 0.0278 38 H 1.1651 -4.9928 -2.6663 H 1 ****1 0.0646 39 H 2.0108 -6.4415 -0.9100 H 1 ****1 0.0618 40 H 2.5468 -5.5163 1.2686 H 1 ****1 0.0618 41 H 2.2387 -3.1485 1.6968 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 18 ar 21 18 19 ar 22 18 23 1 23 19 20 ar 24 20 21 ar 25 21 22 ar 26 22 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 17 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 @MOLECULE DC-LH-0000650 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4532 0.7003 0.2601 C.ar 1 ****1 -0.0570 2 C2 -2.3869 -0.6905 0.3625 C.ar 1 ****1 -0.0498 3 C3 -1.1355 -1.3166 0.2973 C.ar 1 ****1 -0.0493 4 C4 0.0467 -0.5674 0.1659 C.ar 1 ****1 0.0041 5 C5 -0.0333 0.8404 0.1120 C.ar 1 ****1 0.0449 6 C6 -1.2867 1.4596 0.1366 C.ar 1 ****1 -0.0394 7 C7 1.3590 -1.2480 0.0006 C.2 1 ****1 -0.0109 8 C8 2.4680 -0.4865 0.0829 C.2 1 ****1 -0.0523 9 C9 2.4411 0.9860 0.3813 C.3 1 ****1 0.0589 10 N1 1.1683 1.5786 0.0117 N.am 1 ****1 -0.2614 11 C10 3.4186 1.7912 -0.4751 C.3 1 ****1 -0.0194 12 C11 2.8026 3.1869 -0.4852 C.3 1 ****1 0.0267 13 C12 1.3180 2.9053 -0.4005 C.2 1 ****1 0.2206 14 O1 0.4630 3.7332 -0.6728 O.2 1 ****1 -0.2752 15 C13 2.7331 1.1941 1.8807 C.3 1 ****1 -0.0395 16 C14 1.5608 -2.6822 -0.2904 C.ar 1 ****1 -0.0174 17 C15 -3.6393 -1.5095 0.4658 C.3 1 ****1 -0.0397 18 C16 1.2182 -3.1941 -1.5494 C.ar 1 ****1 -0.0526 19 C17 1.4024 -4.5494 -1.8333 C.ar 1 ****1 -0.0428 20 C18 1.9300 -5.3947 -0.8589 C.ar 1 ****1 0.0410 21 C19 2.2741 -4.8979 0.3972 C.ar 1 ****1 -0.0428 22 C20 2.0894 -3.5425 0.6818 C.ar 1 ****1 -0.0526 23 Cl1 2.1569 -7.0640 -1.2082 Cl 1 ****1 -0.0835 24 H -3.3713 1.1714 0.2756 H 1 ****1 0.0621 25 H -1.0805 -2.3459 0.3464 H 1 ****1 0.0627 26 H -1.3508 2.4869 0.0630 H 1 ****1 0.0636 27 H 3.3836 -0.9384 -0.0669 H 1 ****1 0.0599 28 H 3.4803 1.3915 -1.4658 H 1 ****1 0.0294 29 H 4.4195 1.7762 -0.0970 H 1 ****1 0.0294 30 H 3.0443 3.7073 -1.3883 H 1 ****1 0.0359 31 H 3.1591 3.8106 0.3078 H 1 ****1 0.0359 32 H 2.0394 0.6232 2.4618 H 1 ****1 0.0254 33 H 2.6325 2.2315 2.1230 H 1 ****1 0.0254 34 H 3.7301 0.8722 2.0980 H 1 ****1 0.0254 35 H -4.4883 -0.8595 0.5041 H 1 ****1 0.0278 36 H -3.6045 -2.1037 1.3549 H 1 ****1 0.0278 37 H -3.7183 -2.1494 -0.3881 H 1 ****1 0.0278 38 H 0.8280 -2.5668 -2.2700 H 1 ****1 0.0624 39 H 1.1488 -4.9234 -2.7611 H 1 ****1 0.0632 40 H 2.6640 -5.5291 1.1145 H 1 ****1 0.0632 41 H 2.3432 -3.1734 1.6115 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 20 23 1 25 21 22 ar 26 22 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 21 40 1 44 22 41 1 @MOLECULE DC-LH-0000651 51 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4748 0.7938 0.1427 C.ar 1 ****1 -0.0570 2 C2 -2.4474 -0.6015 0.1438 C.ar 1 ****1 -0.0498 3 C3 -1.2095 -1.2567 0.0990 C.ar 1 ****1 -0.0493 4 C4 -0.0035 -0.5347 0.0746 C.ar 1 ****1 0.0041 5 C5 -0.0470 0.8756 0.0954 C.ar 1 ****1 0.0449 6 C6 -1.2851 1.5261 0.1124 C.ar 1 ****1 -0.0394 7 C7 1.2979 -1.2410 -0.0579 C.2 1 ****1 -0.0109 8 C8 2.4219 -0.5140 0.0959 C.2 1 ****1 -0.0523 9 C9 2.4228 0.9479 0.4432 C.3 1 ****1 0.0589 10 N1 1.1739 1.5878 0.0715 N.am 1 ****1 -0.2614 11 C10 3.4384 1.7598 -0.3606 C.3 1 ****1 -0.0194 12 C11 2.8596 3.1713 -0.3246 C.3 1 ****1 0.0267 13 C12 1.3660 2.9272 -0.2813 C.2 1 ****1 0.2206 14 O1 0.5404 3.7873 -0.5365 O.2 1 ****1 -0.2752 15 C13 2.6853 1.0946 1.9557 C.3 1 ****1 -0.0395 16 C14 1.4775 -2.6790 -0.3356 C.ar 1 ****1 -0.0175 17 C15 -3.7171 -1.3995 0.1650 C.3 1 ****1 -0.0397 18 C16 1.5584 -3.1419 -1.6501 C.ar 1 ****1 -0.0534 19 C17 1.7079 -4.5105 -1.9094 C.ar 1 ****1 -0.0535 20 C18 1.7907 -5.4538 -0.8683 C.ar 1 ****1 -0.0178 21 C19 1.7206 -4.9620 0.4484 C.ar 1 ****1 -0.0535 22 C20 1.5622 -3.5963 0.7141 C.ar 1 ****1 -0.0534 23 C21 1.9374 -6.9035 -1.1455 C.ar 1 ****1 -0.0179 24 C22 1.3099 -7.8720 -0.3390 C.ar 1 ****1 -0.0540 25 C23 1.4475 -9.2405 -0.5959 C.ar 1 ****1 -0.0612 26 C24 2.2088 -9.6741 -1.6760 C.ar 1 ****1 -0.0617 27 C25 2.8360 -8.7403 -2.4941 C.ar 1 ****1 -0.0612 28 C26 2.7055 -7.3727 -2.2274 C.ar 1 ****1 -0.0540 29 H -3.3803 1.2884 0.1645 H 1 ****1 0.0621 30 H -1.1827 -2.2882 0.0837 H 1 ****1 0.0627 31 H -1.3203 2.5574 0.1024 H 1 ****1 0.0636 32 H 3.3305 -0.9864 -0.0317 H 1 ****1 0.0599 33 H 3.5094 1.3992 -1.3655 H 1 ****1 0.0294 34 H 4.4308 1.7019 0.0353 H 1 ****1 0.0294 35 H 3.1340 3.7216 -1.2003 H 1 ****1 0.0359 36 H 3.2157 3.7516 0.5008 H 1 ****1 0.0359 37 H 1.9653 0.5200 2.5001 H 1 ****1 0.0254 38 H 2.6035 2.1246 2.2337 H 1 ****1 0.0254 39 H 3.6693 0.7409 2.1829 H 1 ****1 0.0254 40 H -4.5553 -0.7353 0.1990 H 1 ****1 0.0278 41 H -3.7271 -2.0309 1.0288 H 1 ****1 0.0278 42 H -3.7748 -2.0015 -0.7177 H 1 ****1 0.0278 43 H 1.5078 -2.4730 -2.4343 H 1 ****1 0.0624 44 H 1.7586 -4.8348 -2.8878 H 1 ****1 0.0624 45 H 1.7875 -5.6240 1.2373 H 1 ****1 0.0624 46 H 1.5078 -3.2660 1.6903 H 1 ****1 0.0624 47 H 0.7346 -7.5652 0.4609 H 1 ****1 0.0624 48 H 0.9835 -9.9291 0.0169 H 1 ****1 0.0618 49 H 2.3078 -10.6829 -1.8693 H 1 ****1 0.0618 50 H 3.3986 -9.0566 -3.2994 H 1 ****1 0.0618 51 H 3.1838 -6.6923 -2.8384 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 17 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 20 23 1 25 21 22 ar 26 22 16 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 23 ar 33 1 29 1 34 3 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 17 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 21 45 1 50 22 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 28 51 1 @MOLECULE DC-LH-0000652 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4433 0.6691 0.4586 C.ar 1 ****1 -0.0600 2 C2 -2.3536 -0.7171 0.5268 C.ar 1 ****1 -0.0611 3 C3 -1.1103 -1.3398 0.4139 C.ar 1 ****1 -0.0522 4 C4 0.0593 -0.5814 0.2416 C.ar 1 ****1 0.0039 5 C5 -0.0338 0.8273 0.2038 C.ar 1 ****1 0.0449 6 C6 -1.2898 1.4383 0.2928 C.ar 1 ****1 -0.0396 7 C7 1.3683 -1.2507 0.0197 C.2 1 ****1 -0.0109 8 C8 2.4738 -0.4810 0.0563 C.2 1 ****1 -0.0523 9 C9 2.4499 0.9899 0.3606 C.3 1 ****1 0.0589 10 N1 1.1566 1.5756 0.0557 N.am 1 ****1 -0.2614 11 C10 3.3794 1.8056 -0.5382 C.3 1 ****1 -0.0194 12 C11 2.7545 3.1972 -0.5113 C.3 1 ****1 0.0267 13 C12 1.2775 2.9052 -0.3562 C.2 1 ****1 0.2206 14 O1 0.4050 3.7288 -0.5825 O.2 1 ****1 -0.2752 15 C13 2.8119 1.1945 1.8452 C.3 1 ****1 -0.0395 16 C14 1.5696 -2.6837 -0.2769 C.ar 1 ****1 -0.0175 17 C15 1.2056 -3.1967 -1.5284 C.ar 1 ****1 -0.0540 18 C16 1.3903 -4.5504 -1.8152 C.ar 1 ****1 -0.0612 19 C17 1.9396 -5.3986 -0.8544 C.ar 1 ****1 -0.0617 20 C18 2.3042 -4.8959 0.3942 C.ar 1 ****1 -0.0612 21 C19 2.1201 -3.5424 0.6834 C.ar 1 ****1 -0.0540 22 H -3.3639 1.1299 0.5307 H 1 ****1 0.0618 23 H -3.2054 -1.2842 0.6607 H 1 ****1 0.0618 24 H -1.0493 -2.3690 0.4574 H 1 ****1 0.0624 25 H -1.3641 2.4660 0.2355 H 1 ****1 0.0636 26 H 3.3853 -0.9256 -0.1347 H 1 ****1 0.0599 27 H 3.3955 1.4110 -1.5327 H 1 ****1 0.0294 28 H 4.3975 1.7955 -0.2093 H 1 ****1 0.0294 29 H 2.9487 3.7235 -1.4225 H 1 ****1 0.0359 30 H 3.1449 3.8194 0.2667 H 1 ****1 0.0359 31 H 2.1510 0.6162 2.4565 H 1 ****1 0.0254 32 H 2.7156 2.2301 2.0964 H 1 ****1 0.0254 33 H 3.8205 0.8791 2.0131 H 1 ****1 0.0254 34 H 0.7990 -2.5713 -2.2415 H 1 ****1 0.0624 35 H 1.1203 -4.9235 -2.7387 H 1 ****1 0.0618 36 H 2.0765 -6.3990 -1.0674 H 1 ****1 0.0618 37 H 2.7103 -5.5245 1.1047 H 1 ****1 0.0618 38 H 2.3907 -3.1731 1.6083 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 7 16 1 10 8 9 1 11 9 10 1 12 9 11 1 13 9 15 1 14 10 5 1 15 11 12 1 16 12 13 1 17 13 10 am 18 13 14 2 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 16 ar 25 1 22 1 26 2 23 1 27 3 24 1 28 6 25 1 29 8 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 15 31 1 35 15 32 1 36 15 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000653 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4421 0.6720 0.4519 C.ar 1 ****1 -0.0600 2 C2 -2.3534 -0.7125 0.5493 C.ar 1 ****1 -0.0611 3 C3 -1.1100 -1.3379 0.4534 C.ar 1 ****1 -0.0522 4 C4 0.0605 -0.5839 0.2691 C.ar 1 ****1 0.0039 5 C5 -0.0317 0.8238 0.2015 C.ar 1 ****1 0.0449 6 C6 -1.2877 1.4371 0.2737 C.ar 1 ****1 -0.0396 7 C7 1.3698 -1.2584 0.0654 C.2 1 ****1 -0.0109 8 C8 2.4757 -0.4886 0.0891 C.2 1 ****1 -0.0523 9 C9 2.4516 0.9883 0.3623 C.3 1 ****1 0.0589 10 N1 1.1596 1.5682 0.0415 N.am 1 ****1 -0.2614 11 C10 3.3842 1.7844 -0.5507 C.3 1 ****1 -0.0194 12 C11 2.7601 3.1766 -0.5549 C.3 1 ****1 0.0267 13 C12 1.2825 2.8888 -0.3979 C.2 1 ****1 0.2206 14 O1 0.4112 3.7079 -0.6439 O.2 1 ****1 -0.2752 15 C13 2.8095 1.2239 1.8433 C.3 1 ****1 -0.0395 16 C14 1.5707 -2.6974 -0.2002 C.ar 1 ****1 -0.0175 17 C15 1.2118 -3.2363 -1.4408 C.ar 1 ****1 -0.0538 18 C16 1.3960 -4.5968 -1.6993 C.ar 1 ****1 -0.0583 19 C17 1.9317 -5.4395 -0.7181 C.ar 1 ****1 -0.0504 20 C18 2.3042 -4.8962 0.5172 C.ar 1 ****1 -0.0583 21 C19 2.1200 -3.5357 0.7770 C.ar 1 ****1 -0.0538 22 C20 2.1602 -6.8931 -1.0101 C.3 1 ****1 -0.0397 23 H -3.3626 1.1347 0.5113 H 1 ****1 0.0618 24 H -3.2059 -1.2762 0.6922 H 1 ****1 0.0618 25 H -1.0497 -2.3661 0.5186 H 1 ****1 0.0624 26 H -1.3612 2.4634 0.1947 H 1 ****1 0.0636 27 H 3.3875 -0.9376 -0.0899 H 1 ****1 0.0599 28 H 3.4030 1.3691 -1.5366 H 1 ****1 0.0294 29 H 4.4014 1.7807 -0.2187 H 1 ****1 0.0294 30 H 2.9572 3.6836 -1.4763 H 1 ****1 0.0359 31 H 3.1487 3.8148 0.2110 H 1 ****1 0.0359 32 H 2.1464 0.6590 2.4647 H 1 ****1 0.0254 33 H 2.7130 2.2646 2.0724 H 1 ****1 0.0254 34 H 3.8174 0.9116 2.0207 H 1 ****1 0.0254 35 H 0.8089 -2.6255 -2.1685 H 1 ****1 0.0624 36 H 1.1354 -4.9833 -2.6200 H 1 ****1 0.0620 37 H 2.7178 -5.5047 1.2408 H 1 ****1 0.0620 38 H 2.3902 -3.1469 1.6940 H 1 ****1 0.0624 39 H 1.8125 -7.1176 -1.9968 H 1 ****1 0.0278 40 H 1.6253 -7.4880 -0.2995 H 1 ****1 0.0278 41 H 3.2057 -7.1105 -0.9422 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 7 16 1 10 8 9 1 11 9 10 1 12 9 11 1 13 9 15 1 14 10 5 1 15 11 12 1 16 12 13 1 17 13 10 am 18 13 14 2 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 19 22 1 24 20 21 ar 25 21 16 ar 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 @MOLECULE DC-LH-0000654 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4117 0.5669 0.5607 C.ar 1 ****1 -0.0600 2 C2 -2.2729 -0.8149 0.6358 C.ar 1 ****1 -0.0611 3 C3 -1.0129 -1.3962 0.4910 C.ar 1 ****1 -0.0522 4 C4 0.1247 -0.6005 0.2778 C.ar 1 ****1 0.0039 5 C5 -0.0171 0.8044 0.2383 C.ar 1 ****1 0.0449 6 C6 -1.2900 1.3735 0.3588 C.ar 1 ****1 -0.0396 7 C7 1.4489 -1.2267 0.0156 C.2 1 ****1 -0.0109 8 C8 2.5276 -0.4183 0.0264 C.2 1 ****1 -0.0523 9 C9 2.4611 1.0492 0.3397 C.3 1 ****1 0.0589 10 N1 1.1436 1.5915 0.0605 N.am 1 ****1 -0.2614 11 C10 3.3463 1.8989 -0.5722 C.3 1 ****1 -0.0194 12 C11 2.6746 3.2681 -0.5304 C.3 1 ****1 0.0267 13 C12 1.2114 2.9254 -0.3497 C.2 1 ****1 0.2206 14 O1 0.3075 3.7191 -0.5569 O.2 1 ****1 -0.2752 15 C13 2.8434 1.2597 1.8183 C.3 1 ****1 -0.0395 16 C14 1.6890 -2.6498 -0.3078 C.ar 1 ****1 -0.0172 17 C15 1.2011 -3.1851 -1.5058 C.ar 1 ****1 -0.0540 18 C16 1.4296 -4.5240 -1.8231 C.ar 1 ****1 -0.0609 19 C17 2.1465 -5.3383 -0.9458 C.ar 1 ****1 -0.0588 20 C18 2.6301 -4.8252 0.2635 C.ar 1 ****1 -0.0499 21 C19 2.4056 -3.4759 0.5706 C.ar 1 ****1 -0.0511 22 C20 3.4337 -5.6906 1.1884 C.3 1 ****1 -0.0397 23 H -3.3453 0.9968 0.6543 H 1 ****1 0.0618 24 H -3.1007 -1.4093 0.7985 H 1 ****1 0.0618 25 H -0.9156 -2.4224 0.5411 H 1 ****1 0.0624 26 H -1.4005 2.3978 0.2980 H 1 ****1 0.0636 27 H 3.4484 -0.8298 -0.1923 H 1 ****1 0.0599 28 H 3.3589 1.5078 -1.5681 H 1 ****1 0.0294 29 H 4.3696 1.9233 -0.2606 H 1 ****1 0.0294 30 H 2.8343 3.8026 -1.4434 H 1 ****1 0.0359 31 H 3.0573 3.9016 0.2424 H 1 ****1 0.0359 32 H 2.2134 0.6573 2.4389 H 1 ****1 0.0254 33 H 2.7174 2.2905 2.0760 H 1 ****1 0.0254 34 H 3.8649 0.9774 1.9663 H 1 ****1 0.0254 35 H 0.6699 -2.5863 -2.1572 H 1 ****1 0.0624 36 H 1.0680 -4.9129 -2.7080 H 1 ****1 0.0618 37 H 2.3213 -6.3256 -1.1900 H 1 ****1 0.0620 38 H 2.7718 -3.0858 1.4530 H 1 ****1 0.0626 39 H 3.4950 -6.6806 0.7872 H 1 ****1 0.0278 40 H 2.9605 -5.7231 2.1475 H 1 ****1 0.0278 41 H 4.4187 -5.2853 1.2901 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 7 16 1 10 8 9 1 11 9 10 1 12 9 11 1 13 9 15 1 14 10 5 1 15 11 12 1 16 12 13 1 17 13 10 am 18 13 14 2 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 20 22 1 25 21 16 ar 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 @MOLECULE DC-LH-0000655 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4429 0.6685 0.4587 C.ar 1 ****1 -0.0600 2 C2 -2.3532 -0.7175 0.5302 C.ar 1 ****1 -0.0611 3 C3 -1.1100 -1.3405 0.4185 C.ar 1 ****1 -0.0522 4 C4 0.0596 -0.5826 0.2442 C.ar 1 ****1 0.0039 5 C5 -0.0335 0.8261 0.2032 C.ar 1 ****1 0.0449 6 C6 -1.2895 1.4373 0.2910 C.ar 1 ****1 -0.0396 7 C7 1.3688 -1.2519 0.0231 C.2 1 ****1 -0.0109 8 C8 2.4744 -0.4821 0.0592 C.2 1 ****1 -0.0523 9 C9 2.4500 0.9897 0.3611 C.3 1 ****1 0.0589 10 N1 1.1569 1.5739 0.0536 N.am 1 ****1 -0.2614 11 C10 3.3802 1.8041 -0.5381 C.3 1 ****1 -0.0194 12 C11 2.7545 3.1955 -0.5148 C.3 1 ****1 0.0267 13 C12 1.2776 2.9028 -0.3611 C.2 1 ****1 0.2206 14 O1 0.4046 3.7249 -0.5907 O.2 1 ****1 -0.2752 15 C13 2.8104 1.1970 1.8458 C.3 1 ****1 -0.0395 16 C14 1.5702 -2.6848 -0.2730 C.ar 1 ****1 -0.0173 17 C15 1.2111 -3.1955 -1.5291 C.ar 1 ****1 -0.0513 18 C16 1.3969 -4.5489 -1.8157 C.ar 1 ****1 -0.0259 19 C17 1.9401 -5.3859 -0.8478 C.ar 1 ****1 0.1234 20 C18 2.3010 -4.8969 0.4028 C.ar 1 ****1 -0.0259 21 C19 2.1162 -3.5439 0.6924 C.ar 1 ****1 -0.0513 22 F1 2.1178 -6.6844 -1.1236 F 1 ****1 -0.2055 23 H -3.3634 1.1296 0.5297 H 1 ****1 0.0618 24 H -3.2050 -1.2842 0.6656 H 1 ****1 0.0618 25 H -1.0490 -2.3697 0.4645 H 1 ****1 0.0624 26 H -1.3637 2.4649 0.2313 H 1 ****1 0.0636 27 H 3.3861 -0.9270 -0.1306 H 1 ****1 0.0599 28 H 3.3977 1.4076 -1.5318 H 1 ****1 0.0294 29 H 4.3979 1.7953 -0.2079 H 1 ****1 0.0294 30 H 2.9496 3.7201 -1.4267 H 1 ****1 0.0359 31 H 3.1436 3.8195 0.2625 H 1 ****1 0.0359 32 H 2.1490 0.6196 2.4573 H 1 ****1 0.0254 33 H 2.7134 2.2331 2.0950 H 1 ****1 0.0254 34 H 3.8189 0.8823 2.0153 H 1 ****1 0.0254 35 H 0.8084 -2.5688 -2.2433 H 1 ****1 0.0624 36 H 1.1328 -4.9255 -2.7396 H 1 ****1 0.0646 37 H 2.7027 -5.5299 1.1120 H 1 ****1 0.0646 38 H 2.3819 -3.1748 1.6188 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 7 16 1 10 8 9 1 11 9 10 1 12 9 11 1 13 9 15 1 14 10 5 1 15 11 12 1 16 12 13 1 17 13 10 am 18 13 14 2 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 19 22 1 24 20 21 ar 25 21 16 ar 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000656 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4425 0.6660 0.4573 C.ar 1 ****1 -0.0600 2 C2 -2.3526 -0.7199 0.5310 C.ar 1 ****1 -0.0611 3 C3 -1.1091 -1.3428 0.4209 C.ar 1 ****1 -0.0522 4 C4 0.0604 -0.5848 0.2459 C.ar 1 ****1 0.0039 5 C5 -0.0331 0.8238 0.2025 C.ar 1 ****1 0.0449 6 C6 -1.2892 1.4348 0.2888 C.ar 1 ****1 -0.0396 7 C7 1.3698 -1.2541 0.0264 C.2 1 ****1 -0.0109 8 C8 2.4753 -0.4841 0.0618 C.2 1 ****1 -0.0523 9 C9 2.4503 0.9882 0.3615 C.3 1 ****1 0.0589 10 N1 1.1572 1.5716 0.0523 N.am 1 ****1 -0.2614 11 C10 3.3808 1.8014 -0.5386 C.3 1 ****1 -0.0194 12 C11 2.7547 3.1927 -0.5178 C.3 1 ****1 0.0267 13 C12 1.2778 2.8998 -0.3645 C.2 1 ****1 0.2206 14 O1 0.4047 3.7213 -0.5960 O.2 1 ****1 -0.2752 15 C13 2.8098 1.1980 1.8460 C.3 1 ****1 -0.0395 16 C14 1.5715 -2.6873 -0.2675 C.ar 1 ****1 -0.0174 17 C15 1.2142 -3.2002 -1.5218 C.ar 1 ****1 -0.0526 18 C16 1.3998 -4.5550 -1.8078 C.ar 1 ****1 -0.0428 19 C17 1.9428 -5.3982 -0.8401 C.ar 1 ****1 0.0410 20 C18 2.3014 -4.8999 0.4114 C.ar 1 ****1 -0.0428 21 C19 2.1159 -3.5452 0.6981 C.ar 1 ****1 -0.0526 22 Cl1 2.1712 -7.0667 -1.1920 Cl 1 ****1 -0.0835 23 H -3.3632 1.1269 0.5272 H 1 ****1 0.0618 24 H -3.2043 -1.2865 0.6670 H 1 ****1 0.0618 25 H -1.0479 -2.3719 0.4686 H 1 ****1 0.0624 26 H -1.3637 2.4623 0.2274 H 1 ****1 0.0636 27 H 3.3871 -0.9290 -0.1268 H 1 ****1 0.0599 28 H 3.3990 1.4034 -1.5316 H 1 ****1 0.0294 29 H 4.3983 1.7934 -0.2078 H 1 ****1 0.0294 30 H 2.9502 3.7159 -1.4304 H 1 ****1 0.0359 31 H 3.1432 3.8181 0.2587 H 1 ****1 0.0359 32 H 2.1482 0.6213 2.4581 H 1 ****1 0.0254 33 H 2.7124 2.2343 2.0935 H 1 ****1 0.0254 34 H 3.8183 0.8837 2.0165 H 1 ****1 0.0254 35 H 0.8123 -2.5744 -2.2373 H 1 ****1 0.0624 36 H 1.1357 -4.9300 -2.7323 H 1 ****1 0.0632 37 H 2.7025 -5.5297 1.1239 H 1 ****1 0.0632 38 H 2.3807 -3.1747 1.6242 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 7 16 1 10 8 9 1 11 9 10 1 12 9 11 1 13 9 15 1 14 10 5 1 15 11 12 1 16 12 13 1 17 13 10 am 18 13 14 2 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 20 ar 23 19 22 1 24 20 21 ar 25 21 16 ar 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000657 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1690 1.3448 0.1546 C.ar 1 ****1 -0.0460 2 C2 -2.2942 -0.0340 0.3337 C.ar 1 ****1 0.0597 3 C3 -1.1512 -0.8503 0.3285 C.ar 1 ****1 -0.0383 4 C4 0.1238 -0.2941 0.1534 C.ar 1 ****1 0.0047 5 C5 0.2383 1.1122 0.0268 C.ar 1 ****1 0.0449 6 C6 -0.9078 1.9141 0.0010 C.ar 1 ****1 -0.0389 7 C7 1.3336 -1.1594 0.0289 C.2 1 ****1 -0.0109 8 C8 2.5299 -0.5401 0.1238 C.2 1 ****1 -0.0523 9 C9 2.6883 0.9351 0.3926 C.3 1 ****1 0.0589 10 N1 1.5272 1.6760 -0.0647 N.am 1 ****1 -0.2614 11 C10 3.8045 1.6001 -0.4149 C.3 1 ****1 -0.0194 12 C11 3.3730 3.0640 -0.4694 C.3 1 ****1 0.0267 13 C12 1.8652 2.9693 -0.4745 C.2 1 ****1 0.2206 14 O1 1.1376 3.8964 -0.7953 O.2 1 ****1 -0.2752 15 C13 2.9125 1.1503 1.9042 C.3 1 ****1 -0.0395 16 C14 1.3644 -2.6256 -0.2188 C.ar 1 ****1 -0.0175 17 C15 1.3880 -3.1260 -1.5296 C.ar 1 ****1 -0.0540 18 C16 1.4811 -4.5034 -1.7697 C.ar 1 ****1 -0.0612 19 C17 1.5386 -5.3981 -0.7032 C.ar 1 ****1 -0.0617 20 C18 1.5056 -4.9154 0.6036 C.ar 1 ****1 -0.0612 21 C19 1.4265 -3.5372 0.8454 C.ar 1 ****1 -0.0540 22 C20 -3.6146 -0.6750 0.5581 C.2 1 ****1 0.3392 23 O2 -3.7607 -1.8684 0.7205 O.2 1 ****1 -0.2450 24 O3 -4.5890 0.2681 0.6321 O.3 1 ****1 -0.4614 25 C21 -5.8167 -0.2767 2.6248 C.3 1 ****1 -0.0306 26 C22 -5.8564 -0.1997 1.1093 C.3 1 ****1 0.0900 27 H -3.0106 1.9417 0.1360 H 1 ****1 0.0626 28 H -1.2509 -1.8697 0.4549 H 1 ****1 0.0632 29 H -0.8179 2.9334 -0.1327 H 1 ****1 0.0637 30 H 3.3833 -1.1081 0.0057 H 1 ****1 0.0599 31 H 3.8679 1.1822 -1.3979 H 1 ****1 0.0294 32 H 4.7733 1.4646 0.0186 H 1 ****1 0.0294 33 H 3.7323 3.5387 -1.3584 H 1 ****1 0.0359 34 H 3.7577 3.6491 0.3397 H 1 ****1 0.0359 35 H 2.1236 0.6792 2.4524 H 1 ****1 0.0254 36 H 2.9188 2.1987 2.1181 H 1 ****1 0.0254 37 H 3.8506 0.7223 2.1901 H 1 ****1 0.0254 38 H 1.3362 -2.4720 -2.3262 H 1 ****1 0.0624 39 H 1.5073 -4.8562 -2.7391 H 1 ****1 0.0618 40 H 1.6051 -6.4127 -0.8801 H 1 ****1 0.0618 41 H 1.5396 -5.5752 1.3964 H 1 ****1 0.0618 42 H 1.4138 -3.1893 1.8169 H 1 ****1 0.0624 43 H -6.7604 -0.6255 2.9890 H 1 ****1 0.0262 44 H -5.6165 0.6948 3.0261 H 1 ****1 0.0262 45 H -5.0453 -0.9535 2.9275 H 1 ****1 0.0262 46 H -6.0553 -1.1706 0.7060 H 1 ****1 0.0695 47 H -6.6291 0.4736 0.8019 H 1 ****1 0.0695 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 2 27 22 24 1 28 24 26 1 29 25 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 @MOLECULE DC-LH-0000658 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3938 0.8806 0.2770 C.ar 1 ****1 -0.0460 2 C2 -2.3835 -0.5166 0.2817 C.ar 1 ****1 0.0597 3 C3 -1.1613 -1.2022 0.2356 C.ar 1 ****1 -0.0383 4 C4 0.0522 -0.4975 0.1659 C.ar 1 ****1 0.0047 5 C5 0.0259 0.9163 0.1720 C.ar 1 ****1 0.0449 6 C6 -1.1976 1.5897 0.2181 C.ar 1 ****1 -0.0389 7 C7 1.3409 -1.2171 -0.0249 C.2 1 ****1 -0.0109 8 C8 2.4760 -0.4941 0.0567 C.2 1 ****1 -0.0523 9 C9 2.5046 0.9655 0.4152 C.3 1 ****1 0.0589 10 N1 1.2480 1.6170 0.0986 N.am 1 ****1 -0.2614 11 C10 3.4913 1.7887 -0.4129 C.3 1 ****1 -0.0194 12 C11 2.9245 3.2029 -0.3198 C.3 1 ****1 0.0267 13 C12 1.4348 2.9625 -0.2339 C.2 1 ****1 0.2206 14 O1 0.6037 3.8328 -0.4408 O.2 1 ****1 -0.2752 15 C13 2.8170 1.0879 1.9202 C.3 1 ****1 -0.0395 16 C14 1.4989 -2.6596 -0.3036 C.ar 1 ****1 -0.0175 17 C15 1.5134 -3.1283 -1.6218 C.ar 1 ****1 -0.0538 18 C16 1.6583 -4.4940 -1.8849 C.ar 1 ****1 -0.0583 19 C17 1.7839 -5.4107 -0.8345 C.ar 1 ****1 -0.0504 20 C18 1.7843 -4.9382 0.4835 C.ar 1 ****1 -0.0583 21 C19 1.6421 -3.5726 0.7479 C.ar 1 ****1 -0.0538 22 C20 1.9536 -6.8766 -1.1080 C.3 1 ****1 -0.0397 23 C21 -3.6458 -1.2962 0.2663 C.2 1 ****1 0.3392 24 O2 -3.6907 -2.5180 0.2864 O.2 1 ****1 -0.2450 25 O3 -4.7060 -0.4581 0.1564 O.3 1 ****1 -0.4614 26 C22 -6.1253 -1.4076 -1.5387 C.3 1 ****1 -0.0306 27 C23 -5.9736 -1.0838 -0.0643 C.3 1 ****1 0.0900 28 H -3.2913 1.3885 0.3172 H 1 ****1 0.0626 29 H -1.1530 -2.2341 0.2531 H 1 ****1 0.0632 30 H -1.2144 2.6215 0.2086 H 1 ****1 0.0637 31 H 3.3722 -0.9676 -0.1371 H 1 ****1 0.0599 32 H 3.5166 1.4509 -1.4279 H 1 ****1 0.0294 33 H 4.4994 1.7152 -0.0618 H 1 ****1 0.0294 34 H 3.1728 3.7755 -1.1889 H 1 ****1 0.0359 35 H 3.3116 3.7605 0.5073 H 1 ****1 0.0359 36 H 2.1150 0.5046 2.4787 H 1 ****1 0.0254 37 H 2.7450 2.1133 2.2172 H 1 ****1 0.0254 38 H 3.8077 0.7306 2.1090 H 1 ****1 0.0254 39 H 1.4165 -2.4624 -2.4043 H 1 ****1 0.0624 40 H 1.6729 -4.8287 -2.8610 H 1 ****1 0.0620 41 H 1.8904 -5.6029 1.2658 H 1 ****1 0.0620 42 H 1.6427 -3.2360 1.7234 H 1 ****1 0.0624 43 H 1.9275 -7.0478 -2.1639 H 1 ****1 0.0278 44 H 1.1609 -7.4211 -0.6388 H 1 ****1 0.0278 45 H 2.8932 -7.2061 -0.7164 H 1 ****1 0.0278 46 H -7.0729 -1.8757 -1.7054 H 1 ****1 0.0262 47 H -5.3418 -2.0708 -1.8407 H 1 ****1 0.0262 48 H -6.0682 -0.5046 -2.1099 H 1 ****1 0.0262 49 H -6.7568 -0.4204 0.2380 H 1 ****1 0.0695 50 H -6.0314 -1.9862 0.5078 H 1 ****1 0.0695 @BOND 1 1 2 ar 2 2 3 ar 3 2 23 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 22 1 25 20 21 ar 26 21 16 ar 27 23 24 2 28 23 25 1 29 25 27 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 22 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 @MOLECULE DC-LH-0000659 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2965 0.9920 0.2347 C.ar 1 ****1 -0.0460 2 C2 -2.2895 -0.4036 0.2566 C.ar 1 ****1 0.0597 3 C3 -1.0758 -1.0973 0.1680 C.ar 1 ****1 -0.0383 4 C4 0.1368 -0.4122 0.0786 C.ar 1 ****1 0.0047 5 C5 0.1258 0.9994 0.0832 C.ar 1 ****1 0.0449 6 C6 -1.0911 1.6906 0.1388 C.ar 1 ****1 -0.0389 7 C7 1.4043 -1.1660 -0.0934 C.2 1 ****1 -0.0109 8 C8 2.5502 -0.4707 0.0340 C.2 1 ****1 -0.0523 9 C9 2.5944 0.9894 0.3877 C.3 1 ****1 0.0589 10 N1 1.3651 1.6676 0.0182 N.am 1 ****1 -0.2614 11 C10 3.6302 1.7722 -0.4150 C.3 1 ****1 -0.0194 12 C11 3.0937 3.2003 -0.3729 C.3 1 ****1 0.0267 13 C12 1.5950 3.0003 -0.3292 C.2 1 ****1 0.2206 14 O1 0.7902 3.8842 -0.5761 O.2 1 ****1 -0.2752 15 C13 2.8522 1.1187 1.9023 C.3 1 ****1 -0.0395 16 C14 1.5435 -2.6139 -0.3609 C.ar 1 ****1 -0.0173 17 C15 1.6079 -3.0908 -1.6783 C.ar 1 ****1 -0.0513 18 C16 1.8003 -4.4531 -1.9241 C.ar 1 ****1 -0.0259 19 C17 1.9230 -5.3336 -0.8551 C.ar 1 ****1 0.1234 20 C18 1.8450 -4.8811 0.4568 C.ar 1 ****1 -0.0259 21 C19 1.6538 -3.5199 0.7057 C.ar 1 ****1 -0.0513 22 F1 2.1257 -6.6363 -1.0923 F 1 ****1 -0.2055 23 C20 -3.5805 -1.1318 0.3426 C.2 1 ****1 0.3392 24 O2 -4.6724 -0.6014 0.3268 O.2 1 ****1 -0.2450 25 O3 -3.3232 -2.4602 0.4371 O.3 1 ****1 -0.4614 26 C21 -5.0342 -3.3858 1.8608 C.3 1 ****1 -0.0306 27 C22 -4.4572 -3.3273 0.4620 C.3 1 ****1 0.0900 28 H -3.1896 1.5061 0.2893 H 1 ****1 0.0626 29 H -1.0783 -2.1293 0.1687 H 1 ****1 0.0632 30 H -1.0970 2.7221 0.1088 H 1 ****1 0.0637 31 H 3.4430 -0.9651 -0.1190 H 1 ****1 0.0599 32 H 3.6878 1.4131 -1.4213 H 1 ****1 0.0294 33 H 4.6215 1.6837 -0.0220 H 1 ****1 0.0294 34 H 3.3835 3.7458 -1.2467 H 1 ****1 0.0359 35 H 3.4676 3.7668 0.4543 H 1 ****1 0.0359 36 H 2.1129 0.5614 2.4388 H 1 ****1 0.0254 37 H 2.7981 2.1489 2.1866 H 1 ****1 0.0254 38 H 3.8244 0.7357 2.1327 H 1 ****1 0.0254 39 H 1.5128 -2.4339 -2.4685 H 1 ****1 0.0624 40 H 1.8510 -4.8035 -2.8935 H 1 ****1 0.0646 41 H 1.9278 -5.5461 1.2416 H 1 ****1 0.0646 42 H 1.5933 -3.1789 1.6778 H 1 ****1 0.0624 43 H -5.8829 -4.0375 1.8696 H 1 ****1 0.0262 44 H -5.3348 -2.4046 2.1639 H 1 ****1 0.0262 45 H -4.2928 -3.7566 2.5373 H 1 ****1 0.0262 46 H -4.1587 -4.3096 0.1605 H 1 ****1 0.0695 47 H -5.2010 -2.9519 -0.2093 H 1 ****1 0.0695 @BOND 1 1 2 ar 2 2 3 ar 3 2 23 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 22 1 25 20 21 ar 26 21 16 ar 27 23 24 2 28 23 25 1 29 25 27 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 @MOLECULE DC-LH-0000660 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3522 0.8640 0.2387 C.ar 1 ****1 -0.0460 2 C2 -2.3078 -0.5293 0.1832 C.ar 1 ****1 0.0597 3 C3 -1.0783 -1.1916 0.1064 C.ar 1 ****1 -0.0383 4 C4 0.1195 -0.4679 0.0792 C.ar 1 ****1 0.0047 5 C5 0.0726 0.9428 0.1323 C.ar 1 ****1 0.0449 6 C6 -1.1646 1.5972 0.1990 C.ar 1 ****1 -0.0389 7 C7 1.4120 -1.1782 -0.0921 C.2 1 ****1 -0.0109 8 C8 2.5390 -0.4554 0.0507 C.2 1 ****1 -0.0523 9 C9 2.5481 1.0014 0.4223 C.3 1 ****1 0.0589 10 N1 1.2928 1.6505 0.0893 N.am 1 ****1 -0.2614 11 C10 3.5460 1.8239 -0.3910 C.3 1 ****1 -0.0194 12 C11 2.9726 3.2362 -0.3175 C.3 1 ****1 0.0267 13 C12 1.4808 2.9938 -0.2475 C.2 1 ****1 0.2206 14 O1 0.6479 3.8570 -0.4747 O.2 1 ****1 -0.2752 15 C13 2.8368 1.1192 1.9322 C.3 1 ****1 -0.0395 16 C14 1.5794 -2.6170 -0.3818 C.ar 1 ****1 -0.0174 17 C15 1.6492 -3.5430 0.6686 C.ar 1 ****1 -0.0526 18 C16 1.8055 -4.9051 0.3983 C.ar 1 ****1 -0.0428 19 C17 1.8949 -5.3426 -0.9219 C.ar 1 ****1 0.0410 20 C18 1.8231 -4.4314 -1.9745 C.ar 1 ****1 -0.0428 21 C19 1.6638 -3.0690 -1.7051 C.ar 1 ****1 -0.0526 22 Cl1 2.0971 -7.0186 -1.2541 Cl 1 ****1 -0.0835 23 C20 -3.5752 -1.2882 0.1739 C.2 1 ****1 0.3392 24 O2 -4.6093 -0.9052 0.6978 O.2 1 ****1 -0.2450 25 O3 -3.4050 -2.3997 -0.5819 O.3 1 ****1 -0.4614 26 C21 -5.3506 -2.5680 -1.9963 C.3 1 ****1 -0.0306 27 C22 -4.5850 -3.1697 -0.8328 C.3 1 ****1 0.0900 28 H -3.2594 1.3509 0.3089 H 1 ****1 0.0626 29 H -1.0540 -2.2227 0.0695 H 1 ****1 0.0632 30 H -1.1983 2.6284 0.2188 H 1 ****1 0.0637 31 H 3.4444 -0.9262 -0.1031 H 1 ****1 0.0599 32 H 3.5919 1.4803 -1.4033 H 1 ****1 0.0294 33 H 4.5473 1.7568 -0.0198 H 1 ****1 0.0294 34 H 3.2301 3.8017 -1.1885 H 1 ****1 0.0359 35 H 3.3476 3.8013 0.5102 H 1 ****1 0.0359 36 H 2.1254 0.5352 2.4779 H 1 ****1 0.0254 37 H 2.7612 2.1439 2.2309 H 1 ****1 0.0254 38 H 3.8240 0.7603 2.1357 H 1 ****1 0.0254 39 H 1.5848 -3.2173 1.6458 H 1 ****1 0.0624 40 H 1.8547 -5.5846 1.1735 H 1 ****1 0.0632 41 H 1.8873 -4.7618 -2.9501 H 1 ****1 0.0632 42 H 1.6083 -2.3938 -2.4836 H 1 ****1 0.0624 43 H -6.2318 -3.1463 -2.1806 H 1 ****1 0.0262 44 H -4.7326 -2.5714 -2.8697 H 1 ****1 0.0262 45 H -5.6274 -1.5620 -1.7590 H 1 ****1 0.0262 46 H -5.2041 -3.1665 0.0400 H 1 ****1 0.0695 47 H -4.3078 -4.1749 -1.0730 H 1 ****1 0.0695 @BOND 1 1 2 ar 2 2 3 ar 3 2 23 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 22 1 25 20 21 ar 26 21 16 ar 27 23 24 2 28 23 25 1 29 25 27 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 @MOLECULE DC-LH-0000661 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6588 1.5427 0.9287 C.ar 1 ****1 -0.0175 2 C2 -1.8240 0.1620 0.8063 C.ar 1 ****1 0.1291 3 C3 -0.7179 -0.6410 0.4930 C.ar 1 ****1 -0.0098 4 C4 0.5428 -0.0697 0.2443 C.ar 1 ****1 0.0074 5 C5 0.6788 1.3378 0.3242 C.ar 1 ****1 0.0451 6 C6 -0.4227 2.1297 0.6585 C.ar 1 ****1 -0.0362 7 C7 1.7117 -0.9037 -0.1621 C.2 1 ****1 -0.0108 8 C8 2.9230 -0.3054 -0.1603 C.2 1 ****1 -0.0523 9 C9 3.1480 1.1194 0.2706 C.3 1 ****1 0.0589 10 N1 1.9467 1.9084 0.0809 N.am 1 ****1 -0.2614 11 C10 4.1630 1.8730 -0.5917 C.3 1 ****1 -0.0194 12 C11 3.7350 3.3318 -0.4541 C.3 1 ****1 0.0267 13 C12 2.2373 3.2367 -0.2458 C.2 1 ****1 0.2206 14 O1 1.4827 4.1831 -0.3661 O.2 1 ****1 -0.2752 15 C13 3.5734 1.1405 1.7530 C.3 1 ****1 -0.0395 16 C14 1.6998 -2.3333 -0.5531 C.ar 1 ****1 -0.0175 17 C15 1.5356 -2.7058 -1.8943 C.ar 1 ****1 -0.0540 18 C16 1.6113 -4.0512 -2.2725 C.ar 1 ****1 -0.0612 19 C17 1.8599 -5.0348 -1.3163 C.ar 1 ****1 -0.0617 20 C18 2.0145 -4.6766 0.0216 C.ar 1 ****1 -0.0612 21 C19 1.9298 -3.3332 0.4030 C.ar 1 ****1 -0.0540 22 O2 -3.0169 -0.4994 1.0288 O.3 1 ****1 -0.4560 23 C20 -4.2111 0.1525 0.8017 C.ar 1 ****1 0.1284 24 C21 -4.4353 0.9991 -0.2878 C.ar 1 ****1 -0.0193 25 C22 -5.6498 1.6774 -0.4099 C.ar 1 ****1 -0.0583 26 C23 -6.6707 1.4540 0.5126 C.ar 1 ****1 -0.0615 27 C24 -6.4848 0.5356 1.5455 C.ar 1 ****1 -0.0583 28 C25 -5.2546 -0.1117 1.6926 C.ar 1 ****1 -0.0193 29 H -2.4546 2.1316 1.2203 H 1 ****1 0.0655 30 H -0.8307 -1.6657 0.4442 H 1 ****1 0.0661 31 H -0.3211 3.1556 0.7058 H 1 ****1 0.0637 32 H 3.7389 -0.8554 -0.4714 H 1 ****1 0.0599 33 H 4.1101 1.5536 -1.6116 H 1 ****1 0.0294 34 H 5.1747 1.7051 -0.2866 H 1 ****1 0.0294 35 H 3.9644 3.8841 -1.3414 H 1 ****1 0.0359 36 H 4.2370 3.8426 0.3409 H 1 ****1 0.0359 37 H 2.8523 0.6094 2.3386 H 1 ****1 0.0254 38 H 3.6325 2.1534 2.0928 H 1 ****1 0.0254 39 H 4.5305 0.6732 1.8561 H 1 ****1 0.0254 40 H 1.3575 -1.9825 -2.6085 H 1 ****1 0.0624 41 H 1.4828 -4.3159 -3.2616 H 1 ****1 0.0618 42 H 1.9293 -6.0251 -1.5984 H 1 ****1 0.0618 43 H 2.1917 -5.4036 0.7323 H 1 ****1 0.0618 44 H 2.0376 -3.0758 1.3966 H 1 ****1 0.0624 45 H -3.7019 1.1230 -1.0032 H 1 ****1 0.0654 46 H -5.7917 2.3450 -1.1841 H 1 ****1 0.0619 47 H -7.5623 1.9672 0.4314 H 1 ****1 0.0618 48 H -7.2557 0.3339 2.2014 H 1 ****1 0.0619 49 H -5.1168 -0.7865 2.4612 H 1 ****1 0.0654 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 1 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 23 ar 33 1 29 1 34 3 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 28 49 1 @MOLECULE DC-LH-0000662 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6751 1.2901 0.1856 C.ar 1 ****1 -0.0175 2 C2 -1.6791 -0.1034 0.1086 C.ar 1 ****1 0.1291 3 C3 -0.4705 -0.7714 -0.0831 C.ar 1 ****1 -0.0098 4 C4 0.7527 -0.0826 -0.0782 C.ar 1 ****1 0.0074 5 C5 0.7575 1.3243 0.0263 C.ar 1 ****1 0.0451 6 C6 -0.4642 2.0026 0.1241 C.ar 1 ****1 -0.0362 7 C7 2.0185 -0.8383 -0.2549 C.2 1 ****1 -0.0108 8 C8 3.1724 -0.1664 -0.0832 C.2 1 ****1 -0.0523 9 C9 3.2367 1.2801 0.3207 C.3 1 ****1 0.0589 10 N1 2.0075 1.9878 -0.0060 N.am 1 ****1 -0.2614 11 C10 4.2792 2.0721 -0.4688 C.3 1 ****1 -0.0194 12 C11 3.7625 3.5052 -0.3906 C.3 1 ****1 0.0267 13 C12 2.2548 3.3272 -0.3297 C.2 1 ****1 0.2206 14 O1 1.4649 4.2225 -0.5520 O.2 1 ****1 -0.2752 15 C13 3.5212 1.3586 1.8351 C.3 1 ****1 -0.0395 16 C14 2.1132 -2.2783 -0.5720 C.ar 1 ****1 -0.0175 17 C15 2.1497 -3.2317 0.4531 C.ar 1 ****1 -0.0538 18 C16 2.1751 -4.5961 0.1479 C.ar 1 ****1 -0.0583 19 C17 2.1778 -5.0259 -1.1845 C.ar 1 ****1 -0.0504 20 C18 2.1307 -4.0698 -2.2064 C.ar 1 ****1 -0.0583 21 C19 2.1025 -2.7055 -1.9032 C.ar 1 ****1 -0.0538 22 O2 -2.8948 -0.7599 0.1483 O.3 1 ****1 -0.4560 23 C20 -2.9905 -1.9845 0.7898 C.ar 1 ****1 0.1284 24 C21 -2.1989 -2.3538 1.8825 C.ar 1 ****1 -0.0193 25 C22 -2.3515 -3.6066 2.4806 C.ar 1 ****1 -0.0583 26 C23 -3.3622 -4.4649 2.0565 C.ar 1 ****1 -0.0615 27 C24 -4.1905 -4.0881 1.0003 C.ar 1 ****1 -0.0583 28 C25 -3.9861 -2.8645 0.3480 C.ar 1 ****1 -0.0193 29 C26 2.1594 -6.4902 -1.5143 C.3 1 ****1 -0.0397 30 H -2.5661 1.8007 0.2882 H 1 ****1 0.0655 31 H -0.4752 -1.7926 -0.2317 H 1 ****1 0.0661 32 H -0.4758 3.0342 0.1513 H 1 ****1 0.0637 33 H 4.0594 -0.6710 -0.2371 H 1 ****1 0.0599 34 H 4.3276 1.7368 -1.4838 H 1 ****1 0.0294 35 H 5.2706 1.9622 -0.0817 H 1 ****1 0.0294 36 H 4.0483 4.0640 -1.2571 H 1 ****1 0.0359 37 H 4.1553 4.0481 0.4436 H 1 ****1 0.0359 38 H 2.7807 0.7983 2.3666 H 1 ****1 0.0254 39 H 3.4905 2.3803 2.1513 H 1 ****1 0.0254 40 H 4.4898 0.9515 2.0376 H 1 ****1 0.0254 41 H 2.1580 -2.9258 1.4387 H 1 ****1 0.0624 42 H 2.1919 -5.2913 0.9104 H 1 ****1 0.0620 43 H 2.1168 -4.3750 -3.1922 H 1 ****1 0.0620 44 H 2.0737 -2.0104 -2.6655 H 1 ****1 0.0624 45 H -1.4955 -1.6941 2.2501 H 1 ****1 0.0654 46 H -1.7138 -3.8967 3.2384 H 1 ****1 0.0619 47 H -3.4978 -5.3760 2.5218 H 1 ****1 0.0618 48 H -4.9555 -4.7113 0.6981 H 1 ****1 0.0619 49 H -4.5726 -2.6107 -0.4623 H 1 ****1 0.0654 50 H 2.2015 -7.0601 -0.6097 H 1 ****1 0.0278 51 H 3.0044 -6.7288 -2.1258 H 1 ****1 0.0278 52 H 1.2591 -6.7256 -2.0425 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 29 1 25 20 21 ar 26 21 16 ar 27 22 23 1 28 23 24 ar 29 24 25 ar 30 25 26 ar 31 26 27 ar 32 27 28 ar 33 28 23 ar 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 20 43 1 48 21 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 29 51 1 56 29 52 1 @MOLECULE DC-LH-0000663 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1586 0.9589 0.1265 C.ar 1 ****1 -0.0175 2 C2 -2.1124 -0.4237 0.2867 C.ar 1 ****1 0.1291 3 C3 -0.8830 -1.0810 0.1977 C.ar 1 ****1 -0.0098 4 C4 0.3147 -0.3623 0.0894 C.ar 1 ****1 0.0074 5 C5 0.2696 1.0446 0.0206 C.ar 1 ****1 0.0451 6 C6 -0.9729 1.6918 -0.0121 C.ar 1 ****1 -0.0362 7 C7 1.6069 -1.0875 -0.0315 C.2 1 ****1 -0.0108 8 C8 2.7341 -0.3595 0.0857 C.2 1 ****1 -0.0523 9 C9 2.7321 1.1115 0.4024 C.3 1 ****1 0.0589 10 N1 1.4953 1.7497 -0.0261 N.am 1 ****1 -0.2614 11 C10 3.7735 1.9063 -0.3842 C.3 1 ****1 -0.0194 12 C11 3.2014 3.3202 -0.3849 C.3 1 ****1 0.0267 13 C12 1.7066 3.0792 -0.3832 C.2 1 ****1 0.2206 14 O1 0.8837 3.9476 -0.6650 O.2 1 ****1 -0.2752 15 C13 2.9450 1.2874 1.9203 C.3 1 ****1 -0.0395 16 C14 1.7565 -2.5321 -0.3090 C.ar 1 ****1 -0.0173 17 C15 1.8802 -3.4620 0.7350 C.ar 1 ****1 -0.0513 18 C16 1.9670 -4.8281 0.4510 C.ar 1 ****1 -0.0259 19 C17 1.9377 -5.2582 -0.8711 C.ar 1 ****1 0.1234 20 C18 1.8278 -4.3493 -1.9166 C.ar 1 ****1 -0.0259 21 C19 1.7348 -2.9848 -1.6361 C.ar 1 ****1 -0.0513 22 O2 -3.3131 -1.0763 0.4769 O.3 1 ****1 -0.4560 23 C20 -3.3483 -2.2134 1.2609 C.ar 1 ****1 0.1284 24 C21 -4.3371 -3.1529 0.9594 C.ar 1 ****1 -0.0193 25 C22 -4.4218 -4.3410 1.6919 C.ar 1 ****1 -0.0583 26 C23 -3.5075 -4.6013 2.7130 C.ar 1 ****1 -0.0615 27 C24 -2.5362 -3.6567 3.0327 C.ar 1 ****1 -0.0583 28 C25 -2.4869 -2.4485 2.3388 C.ar 1 ****1 -0.0193 29 F1 2.0132 -6.5680 -1.1414 F 1 ****1 -0.2055 30 H -3.0688 1.4448 0.1098 H 1 ****1 0.0655 31 H -0.8566 -2.1126 0.2120 H 1 ****1 0.0661 32 H -1.0147 2.7151 -0.1392 H 1 ****1 0.0637 33 H 3.6414 -0.8327 -0.0480 H 1 ****1 0.0599 34 H 3.8705 1.5308 -1.3815 H 1 ****1 0.0294 35 H 4.7542 1.8496 0.0398 H 1 ****1 0.0294 36 H 3.5039 3.8576 -1.2593 H 1 ****1 0.0359 37 H 3.5354 3.9118 0.4418 H 1 ****1 0.0359 38 H 2.2068 0.7238 2.4517 H 1 ****1 0.0254 39 H 2.8552 2.3227 2.1754 H 1 ****1 0.0254 40 H 3.9206 0.9378 2.1865 H 1 ****1 0.0254 41 H 1.9071 -3.1367 1.7140 H 1 ****1 0.0624 42 H 2.0524 -5.5133 1.2180 H 1 ****1 0.0646 43 H 1.8151 -4.6808 -2.8938 H 1 ****1 0.0646 44 H 1.6497 -2.3062 -2.4089 H 1 ****1 0.0624 45 H -5.0059 -2.9699 0.1950 H 1 ****1 0.0654 46 H -5.1623 -5.0269 1.4767 H 1 ****1 0.0619 47 H -3.5512 -5.4929 3.2307 H 1 ****1 0.0618 48 H -1.8537 -3.8505 3.7822 H 1 ****1 0.0619 49 H -1.8105 -1.7223 2.6220 H 1 ****1 0.0654 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 29 1 25 20 21 ar 26 21 16 ar 27 22 23 1 28 23 24 ar 29 24 25 ar 30 25 26 ar 31 26 27 ar 32 27 28 ar 33 28 23 ar 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 20 43 1 48 21 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 28 49 1 @MOLECULE DC-LH-0000664 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0954 0.9867 -0.0168 C.ar 1 ****1 -0.0175 2 C2 -2.0529 -0.4009 0.1320 C.ar 1 ****1 0.1291 3 C3 -0.8197 -1.0634 0.1715 C.ar 1 ****1 -0.0098 4 C4 0.3796 -0.3377 0.0376 C.ar 1 ****1 0.0074 5 C5 0.3186 1.0717 -0.0968 C.ar 1 ****1 0.0451 6 C6 -0.9193 1.7130 -0.1664 C.ar 1 ****1 -0.0362 7 C7 1.7031 -1.0193 -0.0591 C.2 1 ****1 -0.0108 8 C8 2.8062 -0.2510 0.0691 C.2 1 ****1 -0.0523 9 C9 2.7572 1.2237 0.3592 C.3 1 ****1 0.0589 10 N1 1.5261 1.8039 -0.1441 N.am 1 ****1 -0.2614 11 C10 3.8084 2.0445 -0.3904 C.3 1 ****1 -0.0194 12 C11 3.1825 3.4357 -0.4499 C.3 1 ****1 0.0267 13 C12 1.7056 3.1341 -0.5269 C.2 1 ****1 0.2206 14 O1 0.8704 3.9631 -0.8762 O.2 1 ****1 -0.2752 15 C13 2.8921 1.4361 1.8809 C.3 1 ****1 -0.0395 16 C14 1.9513 -2.4470 -0.3529 C.ar 1 ****1 -0.0174 17 C15 2.0369 -2.8787 -1.6847 C.ar 1 ****1 -0.0526 18 C16 2.3663 -4.2052 -1.9806 C.ar 1 ****1 -0.0428 19 C17 2.6066 -5.1058 -0.9452 C.ar 1 ****1 0.0410 20 C18 2.5128 -4.6936 0.3832 C.ar 1 ****1 -0.0428 21 C19 2.1886 -3.3648 0.6796 C.ar 1 ****1 -0.0526 22 O2 -3.2070 -1.1543 0.2463 O.3 1 ****1 -0.4560 23 C20 -4.2571 -0.8514 -0.6033 C.ar 1 ****1 0.1284 24 C21 -5.5569 -1.0742 -0.1412 C.ar 1 ****1 -0.0193 25 C22 -6.6497 -0.7833 -0.9666 C.ar 1 ****1 -0.0583 26 C23 -6.4455 -0.2568 -2.2434 C.ar 1 ****1 -0.0615 27 C24 -5.1514 -0.0418 -2.7077 C.ar 1 ****1 -0.0583 28 C25 -4.0628 -0.3687 -1.9030 C.ar 1 ****1 -0.0193 29 Cl1 3.0369 -6.7318 -1.3092 Cl 1 ****1 -0.0835 30 H -3.0042 1.4757 -0.0156 H 1 ****1 0.0655 31 H -0.7898 -2.0870 0.2991 H 1 ****1 0.0661 32 H -0.9617 2.7311 -0.3298 H 1 ****1 0.0637 33 H 3.7300 -0.6986 -0.0375 H 1 ****1 0.0599 34 H 3.9715 1.6542 -1.3732 H 1 ****1 0.0294 35 H 4.7674 2.0343 0.0842 H 1 ****1 0.0294 36 H 3.5125 3.9702 -1.3162 H 1 ****1 0.0359 37 H 3.4459 4.0550 0.3819 H 1 ****1 0.0359 38 H 2.1506 0.8558 2.3891 H 1 ****1 0.0254 39 H 2.7533 2.4720 2.1101 H 1 ****1 0.0254 40 H 3.8661 1.1278 2.1990 H 1 ****1 0.0254 41 H 1.8555 -2.2127 -2.4518 H 1 ****1 0.0624 42 H 2.4311 -4.5159 -2.9626 H 1 ****1 0.0632 43 H 2.6822 -5.3670 1.1466 H 1 ****1 0.0632 44 H 2.1238 -3.0593 1.6632 H 1 ****1 0.0624 45 H -5.7110 -1.4524 0.8066 H 1 ****1 0.0654 46 H -7.6094 -0.9587 -0.6301 H 1 ****1 0.0619 47 H -7.2538 -0.0272 -2.8425 H 1 ****1 0.0618 48 H -4.9987 0.3590 -3.6463 H 1 ****1 0.0619 49 H -3.1044 -0.2540 -2.2680 H 1 ****1 0.0654 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 29 1 25 20 21 ar 26 21 16 ar 27 22 23 1 28 23 24 ar 29 24 25 ar 30 25 26 ar 31 26 27 ar 32 27 28 ar 33 28 23 ar 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 20 43 1 48 21 44 1 49 24 45 1 50 25 46 1 51 26 47 1 52 27 48 1 53 28 49 1 @MOLECULE DC-LH-0000665 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4430 0.6710 0.4587 C.ar 1 ****1 -0.0247 2 C2 -2.3398 -0.7107 0.5190 C.ar 1 ****1 0.1241 3 C3 -1.1074 -1.3429 0.4067 C.ar 1 ****1 -0.0169 4 C4 0.0597 -0.5829 0.2385 C.ar 1 ****1 0.0066 5 C5 -0.0345 0.8281 0.2050 C.ar 1 ****1 0.0450 6 C6 -1.2909 1.4416 0.2965 C.ar 1 ****1 -0.0369 7 C7 1.3690 -1.2501 0.0158 C.2 1 ****1 -0.0108 8 C8 2.4740 -0.4798 0.0535 C.2 1 ****1 -0.0523 9 C9 2.4506 0.9908 0.3593 C.3 1 ****1 0.0589 10 N1 1.1558 1.5759 0.0580 N.am 1 ****1 -0.2614 11 C10 3.3778 1.8080 -0.5404 C.3 1 ****1 -0.0194 12 C11 2.7523 3.1993 -0.5109 C.3 1 ****1 0.0267 13 C12 1.2761 2.9059 -0.3540 C.2 1 ****1 0.2206 14 O1 0.4009 3.7267 -0.5793 O.2 1 ****1 -0.2752 15 C13 2.8153 1.1938 1.8435 C.3 1 ****1 -0.0395 16 C14 1.5712 -2.6830 -0.2796 C.ar 1 ****1 -0.0175 17 C15 1.2192 -3.1952 -1.5348 C.ar 1 ****1 -0.0540 18 C16 1.4034 -4.5495 -1.8191 C.ar 1 ****1 -0.0612 19 C17 1.9404 -5.3987 -0.8523 C.ar 1 ****1 -0.0617 20 C18 2.2934 -4.8965 0.3997 C.ar 1 ****1 -0.0612 21 C19 2.1098 -3.5426 0.6867 C.ar 1 ****1 -0.0540 22 F1 -3.4467 -1.4483 0.6764 F 1 ****1 -0.2055 23 H -3.3661 1.1264 0.5334 H 1 ****1 0.0647 24 H -1.0507 -2.3725 0.4471 H 1 ****1 0.0653 25 H -1.3647 2.4696 0.2436 H 1 ****1 0.0637 26 H 3.3855 -0.9241 -0.1380 H 1 ****1 0.0599 27 H 3.3922 1.4145 -1.5353 H 1 ****1 0.0294 28 H 4.3966 1.7982 -0.2134 H 1 ****1 0.0294 29 H 2.9449 3.7269 -1.4217 H 1 ****1 0.0359 30 H 3.1436 3.8210 0.2671 H 1 ****1 0.0359 31 H 2.1558 0.6144 2.4553 H 1 ****1 0.0254 32 H 2.7188 2.2290 2.0961 H 1 ****1 0.0254 33 H 3.8244 0.8788 2.0091 H 1 ****1 0.0254 34 H 0.8220 -2.5689 -2.2524 H 1 ****1 0.0624 35 H 1.1420 -4.9222 -2.7452 H 1 ****1 0.0618 36 H 2.0766 -6.3996 -1.0635 H 1 ****1 0.0618 37 H 2.6906 -5.5260 1.1146 H 1 ****1 0.0618 38 H 2.3719 -3.1736 1.6142 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 1 23 1 27 3 24 1 28 6 25 1 29 8 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 15 31 1 35 15 32 1 36 15 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000666 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4415 0.6748 0.4433 C.ar 1 ****1 -0.0247 2 C2 -2.3394 -0.7051 0.5371 C.ar 1 ****1 0.1241 3 C3 -1.1068 -1.3404 0.4465 C.ar 1 ****1 -0.0169 4 C4 0.0616 -0.5852 0.2657 C.ar 1 ****1 0.0066 5 C5 -0.0315 0.8247 0.1992 C.ar 1 ****1 0.0450 6 C6 -1.2880 1.4408 0.2693 C.ar 1 ****1 -0.0369 7 C7 1.3717 -1.2583 0.0643 C.2 1 ****1 -0.0108 8 C8 2.4767 -0.4875 0.0918 C.2 1 ****1 -0.0523 9 C9 2.4522 0.9891 0.3664 C.3 1 ****1 0.0589 10 N1 1.1602 1.5683 0.0428 N.am 1 ****1 -0.2614 11 C10 3.3868 1.7866 -0.5434 C.3 1 ****1 -0.0194 12 C11 2.7618 3.1784 -0.5488 C.3 1 ****1 0.0267 13 C12 1.2842 2.8889 -0.3969 C.2 1 ****1 0.2206 14 O1 0.4111 3.7053 -0.6462 O.2 1 ****1 -0.2752 15 C13 2.8059 1.2235 1.8486 C.3 1 ****1 -0.0395 16 C14 1.5738 -2.6971 -0.2028 C.ar 1 ****1 -0.0175 17 C15 1.1980 -3.2390 -1.4372 C.ar 1 ****1 -0.0538 18 C16 1.3808 -4.5996 -1.6959 C.ar 1 ****1 -0.0583 19 C17 1.9329 -5.4395 -0.7214 C.ar 1 ****1 -0.0504 20 C18 2.3228 -4.8933 0.5071 C.ar 1 ****1 -0.0583 21 C19 2.1393 -3.5328 0.7675 C.ar 1 ****1 -0.0538 22 F1 -3.4476 -1.4381 0.7063 F 1 ****1 -0.2055 23 C20 2.1581 -6.8933 -1.0149 C.3 1 ****1 -0.0397 24 H -3.3647 1.1323 0.5018 H 1 ****1 0.0647 25 H -1.0509 -2.3687 0.5122 H 1 ****1 0.0653 26 H -1.3609 2.4673 0.1917 H 1 ****1 0.0637 27 H 3.3891 -0.9359 -0.0855 H 1 ****1 0.0599 28 H 3.4088 1.3718 -1.5295 H 1 ****1 0.0294 29 H 4.4030 1.7836 -0.2083 H 1 ****1 0.0294 30 H 2.9615 3.6861 -1.4692 H 1 ****1 0.0359 31 H 3.1474 3.8167 0.2186 H 1 ****1 0.0359 32 H 2.1414 0.6576 2.4676 H 1 ****1 0.0254 33 H 2.7081 2.2639 2.0784 H 1 ****1 0.0254 34 H 3.8134 0.9116 2.0285 H 1 ****1 0.0254 35 H 0.7836 -2.6302 -2.1602 H 1 ****1 0.0624 36 H 1.1069 -4.9883 -2.6118 H 1 ****1 0.0620 37 H 2.7488 -5.4996 1.2254 H 1 ****1 0.0620 38 H 2.4222 -3.1420 1.6798 H 1 ****1 0.0624 39 H 1.7960 -7.1193 -1.9961 H 1 ****1 0.0278 40 H 1.6342 -7.4877 -0.2958 H 1 ****1 0.0278 41 H 3.2046 -7.1099 -0.9623 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 23 39 1 43 23 40 1 44 23 41 1 @MOLECULE DC-LH-0000667 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4115 0.5697 0.5577 C.ar 1 ****1 -0.0247 2 C2 -2.2598 -0.8073 0.6250 C.ar 1 ****1 0.1241 3 C3 -1.0103 -1.3986 0.4823 C.ar 1 ****1 -0.0169 4 C4 0.1251 -0.6017 0.2735 C.ar 1 ****1 0.0066 5 C5 -0.0175 0.8054 0.2383 C.ar 1 ****1 0.0450 6 C6 -1.2908 1.3774 0.3601 C.ar 1 ****1 -0.0369 7 C7 1.4496 -1.2261 0.0113 C.2 1 ****1 -0.0108 8 C8 2.5277 -0.4171 0.0242 C.2 1 ****1 -0.0523 9 C9 2.4619 1.0500 0.3397 C.3 1 ****1 0.0589 10 N1 1.1434 1.5920 0.0626 N.am 1 ****1 -0.2614 11 C10 3.3460 1.9014 -0.5717 C.3 1 ****1 -0.0194 12 C11 2.6739 3.2703 -0.5277 C.3 1 ****1 0.0267 13 C12 1.2112 2.9261 -0.3471 C.2 1 ****1 0.2206 14 O1 0.3050 3.7175 -0.5540 O.2 1 ****1 -0.2752 15 C13 2.8451 1.2583 1.8183 C.3 1 ****1 -0.0395 16 C14 1.6909 -2.6490 -0.3118 C.ar 1 ****1 -0.0172 17 C15 1.2045 -3.1851 -1.5100 C.ar 1 ****1 -0.0540 18 C16 1.4330 -4.5245 -1.8256 C.ar 1 ****1 -0.0609 19 C17 2.1486 -5.3381 -0.9467 C.ar 1 ****1 -0.0588 20 C18 2.6312 -4.8239 0.2625 C.ar 1 ****1 -0.0499 21 C19 2.4066 -3.4743 0.5681 C.ar 1 ****1 -0.0511 22 F1 -3.3364 -1.5802 0.8186 F 1 ****1 -0.2055 23 C20 3.4335 -5.6889 1.1889 C.3 1 ****1 -0.0397 24 H -3.3472 0.9943 0.6532 H 1 ****1 0.0647 25 H -0.9176 -2.4253 0.5300 H 1 ****1 0.0653 26 H -1.4005 2.4020 0.3034 H 1 ****1 0.0637 27 H 3.4487 -0.8282 -0.1945 H 1 ****1 0.0599 28 H 3.3581 1.5116 -1.5681 H 1 ****1 0.0294 29 H 4.3695 1.9258 -0.2607 H 1 ****1 0.0294 30 H 2.8330 3.8063 -1.4400 H 1 ****1 0.0359 31 H 3.0565 3.9031 0.2456 H 1 ****1 0.0359 32 H 2.2157 0.6547 2.4383 H 1 ****1 0.0254 33 H 2.7187 2.2887 2.0777 H 1 ****1 0.0254 34 H 3.8667 0.9762 1.9652 H 1 ****1 0.0254 35 H 0.6745 -2.5868 -2.1628 H 1 ****1 0.0624 36 H 1.0721 -4.9142 -2.7104 H 1 ****1 0.0618 37 H 2.3233 -6.3257 -1.1897 H 1 ****1 0.0620 38 H 2.7719 -3.0835 1.4506 H 1 ****1 0.0626 39 H 3.4951 -6.6792 0.7886 H 1 ****1 0.0278 40 H 2.9592 -5.7205 2.1476 H 1 ****1 0.0278 41 H 4.4185 -5.2838 1.2916 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 23 1 26 21 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 21 38 1 42 23 39 1 43 23 40 1 44 23 41 1 @MOLECULE DC-LH-0000668 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4430 0.6732 0.4555 C.ar 1 ****1 -0.0247 2 C2 -2.3405 -0.7082 0.5215 C.ar 1 ****1 0.1241 3 C3 -1.1084 -1.3417 0.4124 C.ar 1 ****1 -0.0169 4 C4 0.0593 -0.5833 0.2413 C.ar 1 ****1 0.0066 5 C5 -0.0342 0.8276 0.2029 C.ar 1 ****1 0.0450 6 C6 -1.2902 1.4424 0.2911 C.ar 1 ****1 -0.0369 7 C7 1.3685 -1.2519 0.0208 C.2 1 ****1 -0.0108 8 C8 2.4738 -0.4818 0.0589 C.2 1 ****1 -0.0523 9 C9 2.4503 0.9898 0.3622 C.3 1 ****1 0.0589 10 N1 1.1568 1.5741 0.0552 N.am 1 ****1 -0.2614 11 C10 3.3807 1.8050 -0.5361 C.3 1 ****1 -0.0194 12 C11 2.7551 3.1964 -0.5122 C.3 1 ****1 0.0267 13 C12 1.2784 2.9031 -0.3600 C.2 1 ****1 0.2206 14 O1 0.4037 3.7228 -0.5908 O.2 1 ****1 -0.2752 15 C13 2.8102 1.1956 1.8471 C.3 1 ****1 -0.0395 16 C14 1.5703 -2.6847 -0.2756 C.ar 1 ****1 -0.0173 17 C15 1.2060 -3.1970 -1.5296 C.ar 1 ****1 -0.0513 18 C16 1.3917 -4.5506 -1.8157 C.ar 1 ****1 -0.0259 19 C17 1.9404 -5.3862 -0.8497 C.ar 1 ****1 0.1234 20 C18 2.3066 -4.8957 0.3986 C.ar 1 ****1 -0.0259 21 C19 2.1216 -3.5426 0.6880 C.ar 1 ****1 -0.0513 22 F1 -3.4476 -1.4448 0.6814 F 1 ****1 -0.2055 23 F2 2.1187 -6.6846 -1.1255 F 1 ****1 -0.2055 24 H -3.3658 1.1294 0.5275 H 1 ****1 0.0647 25 H -1.0524 -2.3712 0.4573 H 1 ****1 0.0653 26 H -1.3633 2.4702 0.2342 H 1 ****1 0.0637 27 H 3.3855 -0.9267 -0.1305 H 1 ****1 0.0599 28 H 3.3987 1.4091 -1.5301 H 1 ****1 0.0294 29 H 4.3983 1.7960 -0.2054 H 1 ****1 0.0294 30 H 2.9509 3.7218 -1.4235 H 1 ****1 0.0359 31 H 3.1436 3.8200 0.2657 H 1 ****1 0.0359 32 H 2.1486 0.6176 2.4579 H 1 ****1 0.0254 33 H 2.7131 2.2314 2.0974 H 1 ****1 0.0254 34 H 3.8186 0.8807 2.0167 H 1 ****1 0.0254 35 H 0.7996 -2.5714 -2.2427 H 1 ****1 0.0624 36 H 1.1235 -4.9283 -2.7379 H 1 ****1 0.0646 37 H 2.7124 -5.5276 1.1064 H 1 ****1 0.0646 38 H 2.3911 -3.1725 1.6129 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000669 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4455 0.6981 0.4644 C.ar 1 ****1 -0.0247 2 C2 -2.3502 -0.6834 0.5378 C.ar 1 ****1 0.1241 3 C3 -1.1224 -1.3246 0.4248 C.ar 1 ****1 -0.0169 4 C4 0.0485 -0.5742 0.2407 C.ar 1 ****1 0.0067 5 C5 -0.0374 0.8373 0.1979 C.ar 1 ****1 0.0450 6 C6 -1.2894 1.4598 0.2899 C.ar 1 ****1 -0.0369 7 C7 1.3533 -1.2512 0.0135 C.2 1 ****1 -0.0080 8 C8 2.4620 -0.4854 0.0468 C.2 1 ****1 -0.0522 9 C9 2.4468 0.9846 0.3562 C.3 1 ****1 0.0589 10 N1 1.1572 1.5763 0.0453 N.am 1 ****1 -0.2614 11 C10 3.3846 1.7970 -0.5371 C.3 1 ****1 -0.0194 12 C11 2.7656 3.1913 -0.5134 C.3 1 ****1 0.0267 13 C12 1.2869 2.9048 -0.3678 C.2 1 ****1 0.2206 14 O1 0.4170 3.7289 -0.6022 O.2 1 ****1 -0.2752 15 C13 2.8032 1.1842 1.8426 C.3 1 ****1 -0.0395 16 C14 1.5439 -2.6862 -0.2852 C.ar 1 ****1 0.0177 17 C15 1.1146 -3.2040 -1.5154 C.ar 1 ****1 -0.0513 18 C16 1.2817 -4.5606 -1.8080 C.ar 1 ****1 -0.0610 19 C17 1.8788 -5.4111 -0.8767 C.ar 1 ****1 -0.0590 20 C18 2.3104 -4.9061 0.3489 C.ar 1 ****1 -0.0258 21 C19 2.1418 -3.5538 0.6368 C.ar 1 ****1 0.1311 22 F1 -3.4606 -1.4129 0.7081 F 1 ****1 -0.2055 23 F2 2.5646 -3.0947 1.8250 F 1 ****1 -0.2049 24 H -3.3655 1.1599 0.5382 H 1 ****1 0.0647 25 H -1.0720 -2.3540 0.4763 H 1 ****1 0.0653 26 H -1.3568 2.4878 0.2284 H 1 ****1 0.0637 27 H 3.3706 -0.9331 -0.1510 H 1 ****1 0.0599 28 H 3.4046 1.4027 -1.5317 H 1 ****1 0.0294 29 H 4.4007 1.7827 -0.2023 H 1 ****1 0.0294 30 H 2.9677 3.7174 -1.4230 H 1 ****1 0.0359 31 H 3.1537 3.8117 0.2672 H 1 ****1 0.0359 32 H 2.1364 0.6082 2.4498 H 1 ****1 0.0254 33 H 2.7112 2.2198 2.0955 H 1 ****1 0.0254 34 H 3.8093 0.8631 2.0144 H 1 ****1 0.0254 35 H 0.6728 -2.5801 -2.2086 H 1 ****1 0.0624 36 H 0.9626 -4.9343 -2.7155 H 1 ****1 0.0618 37 H 2.0008 -6.4123 -1.0949 H 1 ****1 0.0618 38 H 2.7531 -5.5317 1.0400 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 21 23 1 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 20 38 1 @MOLECULE DC-LH-0000670 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4427 0.6698 0.4577 C.ar 1 ****1 -0.0247 2 C2 -2.3397 -0.7116 0.5236 C.ar 1 ****1 0.1241 3 C3 -1.1075 -1.3446 0.4141 C.ar 1 ****1 -0.0169 4 C4 0.0599 -0.5857 0.2429 C.ar 1 ****1 0.0066 5 C5 -0.0341 0.8251 0.2039 C.ar 1 ****1 0.0450 6 C6 -1.2903 1.4394 0.2927 C.ar 1 ****1 -0.0369 7 C7 1.3693 -1.2538 0.0227 C.2 1 ****1 -0.0108 8 C8 2.4744 -0.4836 0.0591 C.2 1 ****1 -0.0523 9 C9 2.4507 0.9885 0.3603 C.3 1 ****1 0.0589 10 N1 1.1565 1.5719 0.0546 N.am 1 ****1 -0.2614 11 C10 3.3794 1.8028 -0.5407 C.3 1 ****1 -0.0194 12 C11 2.7534 3.1941 -0.5173 C.3 1 ****1 0.0267 13 C12 1.2770 2.9005 -0.3623 C.2 1 ****1 0.2206 14 O1 0.4016 3.7197 -0.5929 O.2 1 ****1 -0.2752 15 C13 2.8129 1.1964 1.8443 C.3 1 ****1 -0.0395 16 C14 1.5714 -2.6870 -0.2702 C.ar 1 ****1 -0.0174 17 C15 1.2239 -3.1995 -1.5273 C.ar 1 ****1 -0.0526 18 C16 1.4099 -4.5547 -1.8114 C.ar 1 ****1 -0.0428 19 C17 1.9438 -5.3985 -0.8391 C.ar 1 ****1 0.0410 20 C18 2.2926 -4.9005 0.4152 C.ar 1 ****1 -0.0428 21 C19 2.1067 -3.5454 0.7001 C.ar 1 ****1 -0.0526 22 F1 -3.4465 -1.4486 0.6838 F 1 ****1 -0.2055 23 Cl1 2.1738 -7.0671 -1.1892 Cl 1 ****1 -0.0835 24 H -3.3657 1.1258 0.5303 H 1 ****1 0.0647 25 H -1.0511 -2.3741 0.4588 H 1 ****1 0.0653 26 H -1.3638 2.4672 0.2357 H 1 ****1 0.0637 27 H 3.3861 -0.9286 -0.1301 H 1 ****1 0.0599 28 H 3.3957 1.4058 -1.5342 H 1 ****1 0.0294 29 H 4.3975 1.7945 -0.2117 H 1 ****1 0.0294 30 H 2.9475 3.7185 -1.4296 H 1 ****1 0.0359 31 H 3.1429 3.8187 0.2592 H 1 ****1 0.0359 32 H 2.1525 0.6190 2.4569 H 1 ****1 0.0254 33 H 2.7159 2.2325 2.0934 H 1 ****1 0.0254 34 H 3.8218 0.8821 2.0127 H 1 ****1 0.0254 35 H 0.8289 -2.5733 -2.2463 H 1 ****1 0.0624 36 H 1.1529 -4.9296 -2.7379 H 1 ****1 0.0632 37 H 2.6869 -5.5306 1.1310 H 1 ****1 0.0632 38 H 2.3643 -3.1751 1.6283 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000671 48 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4677 0.7755 0.2280 C.ar 1 ****1 -0.0247 2 C2 -2.4061 -0.6097 0.2372 C.ar 1 ****1 0.1241 3 C3 -1.1866 -1.2733 0.1776 C.ar 1 ****1 -0.0169 4 C4 0.0101 -0.5429 0.1208 C.ar 1 ****1 0.0066 5 C5 -0.0438 0.8706 0.1323 C.ar 1 ****1 0.0450 6 C6 -1.2869 1.5168 0.1686 C.ar 1 ****1 -0.0369 7 C7 1.3126 -1.2401 -0.0393 C.2 1 ****1 -0.0108 8 C8 2.4346 -0.5042 0.0814 C.2 1 ****1 -0.0523 9 C9 2.4341 0.9586 0.4253 C.3 1 ****1 0.0589 10 N1 1.1723 1.5892 0.0800 N.am 1 ****1 -0.2614 11 C10 3.4261 1.7771 -0.4008 C.3 1 ****1 -0.0194 12 C11 2.8395 3.1850 -0.3499 C.3 1 ****1 0.0267 13 C12 1.3488 2.9304 -0.2763 C.2 1 ****1 0.2206 14 O1 0.5107 3.7832 -0.5132 O.2 1 ****1 -0.2752 15 C13 2.7282 1.1081 1.9319 C.3 1 ****1 -0.0395 16 C14 1.4935 -2.6785 -0.3134 C.ar 1 ****1 -0.0175 17 C15 1.5773 -3.1441 -1.6266 C.ar 1 ****1 -0.0534 18 C16 1.7335 -4.5125 -1.8823 C.ar 1 ****1 -0.0535 19 C17 1.7961 -5.4561 -0.8399 C.ar 1 ****1 -0.0178 20 C18 1.7128 -4.9622 0.4753 C.ar 1 ****1 -0.0535 21 C19 1.5719 -3.5939 0.7383 C.ar 1 ****1 -0.0534 22 F1 -3.5404 -1.3197 0.2930 F 1 ****1 -0.2055 23 C20 1.9332 -6.9078 -1.1144 C.ar 1 ****1 -0.0179 24 C21 2.6755 -7.7514 -0.2666 C.ar 1 ****1 -0.0540 25 C22 2.7921 -9.1234 -0.5169 C.ar 1 ****1 -0.0612 26 C23 2.1779 -9.6840 -1.6316 C.ar 1 ****1 -0.0617 27 C24 1.4439 -8.8745 -2.4917 C.ar 1 ****1 -0.0612 28 C25 1.3192 -7.5053 -2.2315 C.ar 1 ****1 -0.0540 29 H -3.3807 1.2551 0.2648 H 1 ****1 0.0647 30 H -1.1611 -2.3049 0.1752 H 1 ****1 0.0653 31 H -1.3293 2.5478 0.1514 H 1 ****1 0.0637 32 H 3.3429 -0.9699 -0.0704 H 1 ****1 0.0599 33 H 3.4761 1.4179 -1.4074 H 1 ****1 0.0294 34 H 4.4278 1.7249 -0.0282 H 1 ****1 0.0294 35 H 3.0921 3.7389 -1.2299 H 1 ****1 0.0359 36 H 3.2089 3.7664 0.4689 H 1 ****1 0.0359 37 H 2.0243 0.5288 2.4919 H 1 ****1 0.0254 38 H 2.6451 2.1377 2.2110 H 1 ****1 0.0254 39 H 3.7194 0.7617 2.1378 H 1 ****1 0.0254 40 H 1.5241 -2.4774 -2.4126 H 1 ****1 0.0624 41 H 1.8043 -4.8368 -2.8595 H 1 ****1 0.0624 42 H 1.7567 -5.6247 1.2654 H 1 ****1 0.0624 43 H 1.5258 -3.2605 1.7138 H 1 ****1 0.0624 44 H 3.1450 -7.3485 0.5594 H 1 ****1 0.0624 45 H 3.3347 -9.7201 0.1268 H 1 ****1 0.0618 46 H 2.2664 -10.6949 -1.8194 H 1 ****1 0.0618 47 H 0.9904 -9.2843 -3.3233 H 1 ****1 0.0618 48 H 0.7637 -6.9192 -2.8741 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 16 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 23 ar 33 1 29 1 34 3 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 24 44 1 49 25 45 1 50 26 46 1 51 27 47 1 52 28 48 1 @MOLECULE DC-LH-0000672 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4475 0.6731 0.4471 C.ar 1 ****1 -0.0460 2 C2 -2.3520 -0.7124 0.5137 C.ar 1 ****1 0.0186 3 C3 -1.1134 -1.3421 0.4060 C.ar 1 ****1 -0.0382 4 C4 0.0555 -0.5820 0.2373 C.ar 1 ****1 0.0049 5 C5 -0.0364 0.8276 0.1999 C.ar 1 ****1 0.0449 6 C6 -1.2920 1.4408 0.2856 C.ar 1 ****1 -0.0386 7 C7 1.3652 -1.2512 0.0181 C.2 1 ****1 -0.0108 8 C8 2.4709 -0.4820 0.0591 C.2 1 ****1 -0.0523 9 C9 2.4475 0.9886 0.3645 C.3 1 ****1 0.0589 10 N1 1.1549 1.5744 0.0560 N.am 1 ****1 -0.2614 11 C10 3.3800 1.8046 -0.5308 C.3 1 ****1 -0.0194 12 C11 2.7552 3.1964 -0.5058 C.3 1 ****1 0.0267 13 C12 1.2779 2.9039 -0.3564 C.2 1 ****1 0.2206 14 O1 0.4047 3.7255 -0.5866 O.2 1 ****1 -0.2752 15 C13 2.8046 1.1920 1.8504 C.3 1 ****1 -0.0395 16 C14 1.5664 -2.6839 -0.2801 C.ar 1 ****1 -0.0175 17 C15 1.1944 -3.1974 -1.5291 C.ar 1 ****1 -0.0540 18 C16 1.3758 -4.5515 -1.8160 C.ar 1 ****1 -0.0612 19 C17 1.9302 -5.3995 -0.8581 C.ar 1 ****1 -0.0617 20 C18 2.3033 -4.8963 0.3877 C.ar 1 ****1 -0.0612 21 C19 2.1222 -3.5426 0.6773 C.ar 1 ****1 -0.0540 22 Br1 -3.9161 -1.7506 0.7362 Br 1 ****1 -0.0503 23 H -3.3690 1.1326 0.5167 H 1 ****1 0.0629 24 H -1.0549 -2.3715 0.4505 H 1 ****1 0.0635 25 H -1.3643 2.4687 0.2289 H 1 ****1 0.0637 26 H 3.3826 -0.9271 -0.1295 H 1 ****1 0.0599 27 H 3.3997 1.4104 -1.5253 H 1 ****1 0.0294 28 H 4.3970 1.7946 -0.1982 H 1 ****1 0.0294 29 H 2.9528 3.7230 -1.4160 H 1 ****1 0.0359 30 H 3.1427 3.8185 0.2738 H 1 ****1 0.0359 31 H 2.1414 0.6134 2.4591 H 1 ****1 0.0254 32 H 2.7076 2.2275 2.1021 H 1 ****1 0.0254 33 H 3.8125 0.8763 2.0215 H 1 ****1 0.0254 34 H 0.7844 -2.5720 -2.2403 H 1 ****1 0.0624 35 H 1.0995 -4.9250 -2.7375 H 1 ****1 0.0618 36 H 2.0644 -6.4003 -1.0712 H 1 ****1 0.0618 37 H 2.7135 -5.5249 1.0959 H 1 ****1 0.0618 38 H 2.3989 -3.1730 1.6003 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 1 23 1 27 3 24 1 28 6 25 1 29 8 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 15 31 1 35 15 32 1 36 15 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000673 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4461 0.6747 0.4352 C.ar 1 ****1 -0.0460 2 C2 -2.3511 -0.7091 0.5324 C.ar 1 ****1 0.0186 3 C3 -1.1121 -1.3411 0.4440 C.ar 1 ****1 -0.0382 4 C4 0.0577 -0.5849 0.2639 C.ar 1 ****1 0.0049 5 C5 -0.0338 0.8236 0.1957 C.ar 1 ****1 0.0449 6 C6 -1.2897 1.4386 0.2624 C.ar 1 ****1 -0.0386 7 C7 1.3682 -1.2588 0.0647 C.2 1 ****1 -0.0108 8 C8 2.4737 -0.4889 0.0943 C.2 1 ****1 -0.0523 9 C9 2.4492 0.9878 0.3687 C.3 1 ****1 0.0589 10 N1 1.1582 1.5670 0.0415 N.am 1 ****1 -0.2614 11 C10 3.3863 1.7846 -0.5390 C.3 1 ****1 -0.0194 12 C11 2.7616 3.1766 -0.5465 C.3 1 ****1 0.0267 13 C12 1.2835 2.8875 -0.3983 C.2 1 ****1 0.2206 14 O1 0.4116 3.7042 -0.6500 O.2 1 ****1 -0.2752 15 C13 2.7991 1.2224 1.8517 C.3 1 ****1 -0.0395 16 C14 1.5699 -2.6976 -0.2032 C.ar 1 ****1 -0.0175 17 C15 1.1955 -3.2381 -1.4386 C.ar 1 ****1 -0.0538 18 C16 1.3766 -4.5989 -1.6977 C.ar 1 ****1 -0.0583 19 C17 1.9253 -5.4402 -0.7225 C.ar 1 ****1 -0.0504 20 C18 2.3137 -4.8953 0.5070 C.ar 1 ****1 -0.0583 21 C19 2.1320 -3.5346 0.7678 C.ar 1 ****1 -0.0538 22 Br1 -3.9164 -1.7421 0.7702 Br 1 ****1 -0.0503 23 C20 2.1487 -6.8942 -1.0163 C.3 1 ****1 -0.0397 24 H -3.3678 1.1356 0.4905 H 1 ****1 0.0629 25 H -1.0539 -2.3692 0.5113 H 1 ****1 0.0635 26 H -1.3616 2.4650 0.1832 H 1 ****1 0.0637 27 H 3.3863 -0.9379 -0.0810 H 1 ****1 0.0599 28 H 3.4108 1.3695 -1.5249 H 1 ****1 0.0294 29 H 4.4016 1.7815 -0.2013 H 1 ****1 0.0294 30 H 2.9638 3.6839 -1.4667 H 1 ****1 0.0359 31 H 3.1454 3.8150 0.2216 H 1 ****1 0.0359 32 H 2.1328 0.6568 2.4691 H 1 ****1 0.0254 33 H 2.7011 2.2629 2.0810 H 1 ****1 0.0254 34 H 3.8061 0.9102 2.0343 H 1 ****1 0.0254 35 H 0.7836 -2.6282 -2.1620 H 1 ****1 0.0624 36 H 1.1039 -4.9866 -2.6144 H 1 ****1 0.0620 37 H 2.7372 -5.5027 1.2258 H 1 ****1 0.0620 38 H 2.4137 -3.1448 1.6809 H 1 ****1 0.0624 39 H 1.7882 -7.1192 -1.9984 H 1 ****1 0.0278 40 H 1.6225 -7.4881 -0.2985 H 1 ****1 0.0278 41 H 3.1948 -7.1125 -0.9617 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 23 39 1 43 23 40 1 44 23 41 1 @MOLECULE DC-LH-0000674 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4479 0.6736 0.4484 C.ar 1 ****1 -0.0460 2 C2 -2.3527 -0.7117 0.5173 C.ar 1 ****1 0.0186 3 C3 -1.1144 -1.3422 0.4100 C.ar 1 ****1 -0.0382 4 C4 0.0548 -0.5828 0.2396 C.ar 1 ****1 0.0049 5 C5 -0.0368 0.8267 0.1998 C.ar 1 ****1 0.0449 6 C6 -1.2921 1.4405 0.2851 C.ar 1 ****1 -0.0386 7 C7 1.3644 -1.2524 0.0210 C.2 1 ****1 -0.0108 8 C8 2.4703 -0.4835 0.0609 C.2 1 ****1 -0.0523 9 C9 2.4472 0.9881 0.3639 C.3 1 ****1 0.0589 10 N1 1.1546 1.5728 0.0539 N.am 1 ****1 -0.2614 11 C10 3.3798 1.8025 -0.5329 C.3 1 ****1 -0.0194 12 C11 2.7547 3.1942 -0.5107 C.3 1 ****1 0.0267 13 C12 1.2775 2.9016 -0.3613 C.2 1 ****1 0.2206 14 O1 0.4039 3.7221 -0.5941 O.2 1 ****1 -0.2752 15 C13 2.8041 1.1942 1.8494 C.3 1 ****1 -0.0395 16 C14 1.5656 -2.6853 -0.2756 C.ar 1 ****1 -0.0173 17 C15 1.2070 -3.1956 -1.5321 C.ar 1 ****1 -0.0513 18 C16 1.3910 -4.5494 -1.8182 C.ar 1 ****1 -0.0259 19 C17 1.9321 -5.3870 -0.8496 C.ar 1 ****1 0.1234 20 C18 2.2925 -4.8983 0.4012 C.ar 1 ****1 -0.0259 21 C19 2.1093 -3.5450 0.6905 C.ar 1 ****1 -0.0513 22 Br1 -3.9169 -1.7492 0.7423 Br 1 ****1 -0.0503 23 F1 2.1087 -6.6857 -1.1253 F 1 ****1 -0.2055 24 H -3.3691 1.1336 0.5178 H 1 ****1 0.0629 25 H -1.0562 -2.3716 0.4560 H 1 ****1 0.0635 26 H -1.3640 2.4684 0.2267 H 1 ****1 0.0637 27 H 3.3820 -0.9292 -0.1266 H 1 ****1 0.0599 28 H 3.3996 1.4063 -1.5266 H 1 ****1 0.0294 29 H 4.3967 1.7932 -0.2001 H 1 ****1 0.0294 30 H 2.9526 3.7192 -1.4219 H 1 ****1 0.0359 31 H 3.1419 3.8180 0.2677 H 1 ****1 0.0359 32 H 2.1409 0.6167 2.4590 H 1 ****1 0.0254 33 H 2.7071 2.2301 2.0991 H 1 ****1 0.0254 34 H 3.8120 0.8788 2.0211 H 1 ****1 0.0254 35 H 0.8061 -2.5684 -2.2469 H 1 ****1 0.0624 36 H 1.1272 -4.9257 -2.7421 H 1 ****1 0.0646 37 H 2.6926 -5.5318 1.1108 H 1 ****1 0.0646 38 H 2.3746 -3.1762 1.6171 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000675 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4475 0.6699 0.4510 C.ar 1 ****1 -0.0460 2 C2 -2.3517 -0.7154 0.5195 C.ar 1 ****1 0.0186 3 C3 -1.1132 -1.3453 0.4116 C.ar 1 ****1 -0.0382 4 C4 0.0556 -0.5853 0.2411 C.ar 1 ****1 0.0049 5 C5 -0.0366 0.8242 0.2010 C.ar 1 ****1 0.0449 6 C6 -1.2921 1.4374 0.2870 C.ar 1 ****1 -0.0386 7 C7 1.3653 -1.2543 0.0227 C.2 1 ****1 -0.0108 8 C8 2.4711 -0.4851 0.0608 C.2 1 ****1 -0.0523 9 C9 2.4477 0.9870 0.3617 C.3 1 ****1 0.0589 10 N1 1.1543 1.5708 0.0534 N.am 1 ****1 -0.2614 11 C10 3.3783 1.8006 -0.5378 C.3 1 ****1 -0.0194 12 C11 2.7527 3.1921 -0.5160 C.3 1 ****1 0.0267 13 C12 1.2759 2.8992 -0.3635 C.2 1 ****1 0.2206 14 O1 0.4015 3.7189 -0.5957 O.2 1 ****1 -0.2752 15 C13 2.8072 1.1951 1.8463 C.3 1 ****1 -0.0395 16 C14 1.5670 -2.6874 -0.2703 C.ar 1 ****1 -0.0174 17 C15 1.2258 -3.1980 -1.5300 C.ar 1 ****1 -0.0526 18 C16 1.4101 -4.5534 -1.8139 C.ar 1 ****1 -0.0428 19 C17 1.9356 -5.3993 -0.8389 C.ar 1 ****1 0.0410 20 C18 2.2780 -4.9031 0.4180 C.ar 1 ****1 -0.0428 21 C19 2.0940 -3.5478 0.7027 C.ar 1 ****1 -0.0526 22 Br1 -3.9153 -1.7537 0.7449 Br 1 ****1 -0.0503 23 Cl1 2.1630 -7.0684 -1.1886 Cl 1 ****1 -0.0835 24 H -3.3689 1.1295 0.5212 H 1 ****1 0.0629 25 H -1.0546 -2.3746 0.4571 H 1 ****1 0.0635 26 H -1.3646 2.4652 0.2288 H 1 ****1 0.0637 27 H 3.3828 -0.9308 -0.1267 H 1 ****1 0.0599 28 H 3.3963 1.4033 -1.5312 H 1 ****1 0.0294 29 H 4.3958 1.7921 -0.2071 H 1 ****1 0.0294 30 H 2.9487 3.7162 -1.4281 H 1 ****1 0.0359 31 H 3.1411 3.8169 0.2610 H 1 ****1 0.0359 32 H 2.1454 0.6181 2.4579 H 1 ****1 0.0254 33 H 2.7102 2.2313 2.0949 H 1 ****1 0.0254 34 H 3.8156 0.8804 2.0166 H 1 ****1 0.0254 35 H 0.8369 -2.5702 -2.2509 H 1 ****1 0.0624 36 H 1.1579 -4.9269 -2.7423 H 1 ****1 0.0632 37 H 2.6662 -5.5348 1.1358 H 1 ****1 0.0632 38 H 2.3470 -3.1788 1.6326 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 16 ar 27 1 24 1 28 3 25 1 29 6 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 @MOLECULE DC-LH-0000676 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4413 0.6732 0.4144 C.ar 1 ****1 -0.0570 2 C2 -2.3559 -0.7134 0.3796 C.ar 1 ****1 -0.0608 3 C3 -1.1121 -1.3224 0.2678 C.ar 1 ****1 -0.0522 4 C4 0.0569 -0.5518 0.1554 C.ar 1 ****1 0.0042 5 C5 -0.0305 0.8658 0.1484 C.ar 1 ****1 0.0478 6 C6 -1.2894 1.4800 0.3325 C.ar 1 ****1 -0.0284 7 C7 1.3689 -1.2356 0.0068 C.2 1 ****1 -0.0109 8 C8 2.4783 -0.4836 0.1278 C.2 1 ****1 -0.0523 9 C9 2.4559 0.9972 0.3751 C.3 1 ****1 0.0589 10 N1 1.1856 1.5808 -0.0293 N.am 1 ****1 -0.2611 11 C10 3.4647 1.7184 -0.5235 C.3 1 ****1 -0.0194 12 C11 2.8452 3.0908 -0.7205 C.3 1 ****1 0.0267 13 C12 1.3681 2.7824 -0.7224 C.2 1 ****1 0.2206 14 O1 0.5501 3.4943 -1.2827 O.2 1 ****1 -0.2752 15 C13 2.7418 1.2845 1.8583 C.3 1 ****1 -0.0395 16 C14 1.5766 -2.6736 -0.2598 C.ar 1 ****1 -0.0175 17 C15 1.3471 -3.1857 -1.5430 C.ar 1 ****1 -0.0540 18 C16 1.5388 -4.5437 -1.8033 C.ar 1 ****1 -0.0612 19 C17 1.9607 -5.3967 -0.7840 C.ar 1 ****1 -0.0617 20 C18 2.1909 -4.8945 0.4964 C.ar 1 ****1 -0.0612 21 C19 1.9998 -3.5368 0.7592 C.ar 1 ****1 -0.0540 22 C20 -1.5027 2.9579 0.5167 C.3 1 ****1 -0.0379 23 H -3.3671 1.1208 0.5018 H 1 ****1 0.0621 24 H -3.2115 -1.2876 0.4366 H 1 ****1 0.0618 25 H -1.0463 -2.3523 0.2674 H 1 ****1 0.0624 26 H 3.3951 -0.9505 0.0462 H 1 ****1 0.0599 27 H 3.5752 1.2107 -1.4588 H 1 ****1 0.0294 28 H 4.4458 1.7608 -0.0986 H 1 ****1 0.0294 29 H 3.1515 3.5239 -1.6498 H 1 ****1 0.0359 30 H 3.1328 3.8009 0.0265 H 1 ****1 0.0359 31 H 2.0258 0.7712 2.4655 H 1 ****1 0.0254 32 H 2.6723 2.3371 2.0376 H 1 ****1 0.0254 33 H 3.7264 0.9452 2.1040 H 1 ****1 0.0254 34 H 1.0349 -2.5565 -2.2992 H 1 ****1 0.0624 35 H 1.3683 -4.9165 -2.7504 H 1 ****1 0.0618 36 H 2.1027 -6.4004 -0.9775 H 1 ****1 0.0618 37 H 2.5026 -5.5269 1.2501 H 1 ****1 0.0618 38 H 2.1710 -3.1676 1.7076 H 1 ****1 0.0624 39 H -0.5649 3.4665 0.4347 H 1 ****1 0.0278 40 H -1.9237 3.1397 1.4834 H 1 ****1 0.0278 41 H -2.1711 3.3184 -0.2370 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 6 22 1 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 1 23 1 27 2 24 1 28 3 25 1 29 8 26 1 30 11 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 15 31 1 35 15 32 1 36 15 33 1 37 17 34 1 38 18 35 1 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 DC-LH-0000677 41 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4407 0.6733 0.4172 C.ar 1 ****1 -0.0570 2 C2 -2.3556 -0.7134 0.3848 C.ar 1 ****1 -0.0608 3 C3 -1.1121 -1.3230 0.2729 C.ar 1 ****1 -0.0522 4 C4 0.0570 -0.5529 0.1582 C.ar 1 ****1 0.0042 5 C5 -0.0302 0.8647 0.1492 C.ar 1 ****1 0.0478 6 C6 -1.2886 1.4796 0.3332 C.ar 1 ****1 -0.0284 7 C7 1.3691 -1.2367 0.0093 C.2 1 ****1 -0.0109 8 C8 2.4787 -0.4848 0.1297 C.2 1 ****1 -0.0523 9 C9 2.4561 0.9968 0.3760 C.3 1 ****1 0.0589 10 N1 1.1859 1.5790 -0.0301 N.am 1 ****1 -0.2611 11 C10 3.4653 1.7175 -0.5225 C.3 1 ****1 -0.0194 12 C11 2.8451 3.0893 -0.7221 C.3 1 ****1 0.0267 13 C12 1.3682 2.7795 -0.7253 C.2 1 ****1 0.2206 14 O1 0.5499 3.4888 -1.2883 O.2 1 ****1 -0.2752 15 C13 2.7409 1.2853 1.8591 C.3 1 ****1 -0.0395 16 C14 1.5765 -2.6744 -0.2582 C.ar 1 ****1 -0.0173 17 C15 1.3477 -3.1839 -1.5448 C.ar 1 ****1 -0.0513 18 C16 1.5404 -4.5414 -1.8061 C.ar 1 ****1 -0.0259 19 C17 1.9603 -5.3833 -0.7824 C.ar 1 ****1 0.1234 20 C18 2.1910 -4.8951 0.4990 C.ar 1 ****1 -0.0259 21 C19 1.9993 -3.5380 0.7634 C.ar 1 ****1 -0.0513 22 C20 -1.5013 2.9579 0.5153 C.3 1 ****1 -0.0379 23 F1 2.1446 -6.6858 -1.0340 F 1 ****1 -0.2055 24 H -3.3662 1.1213 0.5046 H 1 ****1 0.0621 25 H -3.2113 -1.2872 0.4434 H 1 ****1 0.0618 26 H -1.0467 -2.3529 0.2741 H 1 ****1 0.0624 27 H 3.3954 -0.9517 0.0484 H 1 ****1 0.0599 28 H 3.5772 1.2086 -1.4570 H 1 ****1 0.0294 29 H 4.4459 1.7612 -0.0966 H 1 ****1 0.0294 30 H 3.1520 3.5214 -1.6516 H 1 ****1 0.0359 31 H 3.1311 3.8007 0.0242 H 1 ****1 0.0359 32 H 2.0246 0.7723 2.4663 H 1 ****1 0.0254 33 H 2.6708 2.3380 2.0375 H 1 ****1 0.0254 34 H 3.7254 0.9465 2.1058 H 1 ****1 0.0254 35 H 1.0362 -2.5535 -2.3002 H 1 ****1 0.0624 36 H 1.3723 -4.9175 -2.7523 H 1 ****1 0.0646 37 H 2.5019 -5.5318 1.2493 H 1 ****1 0.0646 38 H 2.1688 -3.1692 1.7122 H 1 ****1 0.0624 39 H -0.5635 3.4661 0.4318 H 1 ****1 0.0278 40 H -1.9215 3.1413 1.4821 H 1 ****1 0.0278 41 H -2.1703 3.3175 -0.2384 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 6 22 1 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 16 ar 27 1 24 1 28 2 25 1 29 3 26 1 30 8 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 15 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 22 41 1 @MOLECULE DC-LH-0000678 51 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4582 0.7419 0.2078 C.ar 1 ****1 -0.0570 2 C2 -2.3954 -0.6448 0.1489 C.ar 1 ****1 -0.0608 3 C3 -1.1587 -1.2736 0.0861 C.ar 1 ****1 -0.0522 4 C4 0.0278 -0.5222 0.0568 C.ar 1 ****1 0.0042 5 C5 -0.0322 0.8975 0.0808 C.ar 1 ****1 0.0478 6 C6 -1.2899 1.5303 0.2036 C.ar 1 ****1 -0.0284 7 C7 1.3320 -1.2291 -0.0436 C.2 1 ****1 -0.0109 8 C8 2.4484 -0.5066 0.1602 C.2 1 ****1 -0.0523 9 C9 2.4387 0.9645 0.4603 C.3 1 ****1 0.0589 10 N1 1.2079 1.5905 -0.0019 N.am 1 ****1 -0.2611 11 C10 3.5168 1.6983 -0.3416 C.3 1 ****1 -0.0194 12 C11 2.9399 3.0926 -0.5112 C.3 1 ****1 0.0267 13 C12 1.4606 2.8176 -0.6242 C.2 1 ****1 0.2206 14 O1 0.6969 3.5746 -1.2045 O.2 1 ****1 -0.2752 15 C13 2.6338 1.1878 1.9695 C.3 1 ****1 -0.0395 16 C14 1.5232 -2.6652 -0.3246 C.ar 1 ****1 -0.0175 17 C15 1.6839 -3.5796 0.7182 C.ar 1 ****1 -0.0534 18 C16 1.8587 -4.9418 0.4430 C.ar 1 ****1 -0.0535 19 C17 1.8677 -5.4343 -0.8757 C.ar 1 ****1 -0.0178 20 C18 1.7027 -4.4928 -1.9092 C.ar 1 ****1 -0.0535 21 C19 1.5389 -3.1277 -1.6414 C.ar 1 ****1 -0.0534 22 C20 -1.4941 3.0087 0.3925 C.3 1 ****1 -0.0379 23 C21 2.0390 -6.8809 -1.1630 C.ar 1 ****1 -0.0179 24 C22 2.7148 -7.3290 -2.3138 C.ar 1 ****1 -0.0540 25 C23 2.8690 -8.6923 -2.5904 C.ar 1 ****1 -0.0612 26 C24 2.3613 -9.6441 -1.7130 C.ar 1 ****1 -0.0617 27 C25 1.6946 -9.2328 -0.5642 C.ar 1 ****1 -0.0612 28 C26 1.5306 -7.8687 -0.2980 C.ar 1 ****1 -0.0540 29 H -3.3795 1.2043 0.2555 H 1 ****1 0.0621 30 H -3.2626 -1.2043 0.1519 H 1 ****1 0.0618 31 H -1.1109 -2.3042 0.0606 H 1 ****1 0.0624 32 H 3.3593 -0.9889 0.1074 H 1 ****1 0.0599 33 H 3.6729 1.2304 -1.2911 H 1 ****1 0.0294 34 H 4.4713 1.6967 0.1419 H 1 ****1 0.0294 35 H 3.3153 3.5623 -1.3962 H 1 ****1 0.0359 36 H 3.1917 3.7601 0.2863 H 1 ****1 0.0359 37 H 1.8706 0.6667 2.5088 H 1 ****1 0.0254 38 H 2.5727 2.2338 2.1861 H 1 ****1 0.0254 39 H 3.5939 0.8181 2.2635 H 1 ****1 0.0254 40 H 1.6740 -3.2504 1.6962 H 1 ****1 0.0624 41 H 1.9840 -5.6012 1.2269 H 1 ****1 0.0624 42 H 1.7025 -4.8166 -2.8891 H 1 ****1 0.0624 43 H 1.4293 -2.4608 -2.4214 H 1 ****1 0.0624 44 H -0.5465 3.5052 0.3725 H 1 ****1 0.0278 45 H -1.9696 3.1856 1.3346 H 1 ****1 0.0278 46 H -2.1116 3.3870 -0.3952 H 1 ****1 0.0278 47 H 3.1063 -6.6351 -2.9698 H 1 ****1 0.0624 48 H 3.3603 -8.9917 -3.4472 H 1 ****1 0.0618 49 H 2.4787 -10.6497 -1.9132 H 1 ****1 0.0618 50 H 1.3202 -9.9347 0.0933 H 1 ****1 0.0618 51 H 1.0244 -7.5796 0.5536 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 6 22 1 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 23 1 25 20 21 ar 26 21 16 ar 27 23 24 ar 28 24 25 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 23 ar 33 1 29 1 34 2 30 1 35 3 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 22 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 28 51 1 @MOLECULE DC-LH-0000679 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2642 0.9864 0.2419 C.ar 1 ****1 -0.0460 2 C2 -2.2418 -0.4087 0.2687 C.ar 1 ****1 0.0597 3 C3 -1.0218 -1.0942 0.2279 C.ar 1 ****1 -0.0383 4 C4 0.1881 -0.3919 0.1617 C.ar 1 ****1 0.0047 5 C5 0.1638 1.0215 0.1669 C.ar 1 ****1 0.0449 6 C6 -1.0630 1.6972 0.1954 C.ar 1 ****1 -0.0389 7 C7 1.4705 -1.1208 -0.0126 C.2 1 ****1 -0.0108 8 C8 2.6081 -0.4078 0.0966 C.2 1 ****1 -0.0523 9 C9 2.6418 1.0513 0.4495 C.3 1 ****1 0.0589 10 N1 1.3945 1.7123 0.1111 N.am 1 ****1 -0.2614 11 C10 3.6489 1.8517 -0.3755 C.3 1 ****1 -0.0194 12 C11 3.0950 3.2720 -0.3125 C.3 1 ****1 0.0267 13 C12 1.6008 3.0498 -0.2385 C.2 1 ****1 0.2206 14 O1 0.7811 3.9250 -0.4683 O.2 1 ****1 -0.2752 15 C13 2.9404 1.1821 1.9561 C.3 1 ****1 -0.0395 16 C14 1.6356 -2.5566 -0.3201 C.ar 1 ****1 -0.0172 17 C15 1.6587 -2.9905 -1.6503 C.ar 1 ****1 -0.0540 18 C16 1.8786 -4.3364 -1.9462 C.ar 1 ****1 -0.0609 19 C17 2.0763 -5.2572 -0.9163 C.ar 1 ****1 -0.0588 20 C18 2.0443 -4.8432 0.4203 C.ar 1 ****1 -0.0499 21 C19 1.8257 -3.4881 0.7107 C.ar 1 ****1 -0.0511 22 C20 2.2939 -5.8199 1.5317 C.3 1 ****1 -0.0397 23 C21 -3.5234 -1.1505 0.3029 C.2 1 ****1 0.3392 24 O2 -3.3360 -2.2992 1.0011 O.3 1 ****1 -0.4614 25 O3 -4.5611 -0.7500 -0.1851 O.2 1 ****1 -0.2450 26 C22 -4.4945 -3.1179 1.1874 C.3 1 ****1 0.0900 27 C23 -4.7496 -3.9597 -0.0476 C.3 1 ****1 -0.0306 28 H -3.1645 1.4907 0.2563 H 1 ****1 0.0626 29 H -1.0140 -2.1260 0.2468 H 1 ****1 0.0632 30 H -1.0793 2.7290 0.1820 H 1 ****1 0.0637 31 H 3.5047 -0.8903 -0.0713 H 1 ****1 0.0599 32 H 3.6862 1.4982 -1.3847 H 1 ****1 0.0294 33 H 4.6508 1.7739 -0.0080 H 1 ****1 0.0294 34 H 3.3586 3.8271 -1.1885 H 1 ****1 0.0359 35 H 3.4789 3.8389 0.5098 H 1 ****1 0.0359 36 H 2.2239 0.6145 2.5123 H 1 ****1 0.0254 37 H 2.8809 2.2111 2.2434 H 1 ****1 0.0254 38 H 3.9236 0.8116 2.1583 H 1 ****1 0.0254 39 H 1.5127 -2.3130 -2.4150 H 1 ****1 0.0624 40 H 1.8950 -4.6515 -2.9288 H 1 ****1 0.0618 41 H 2.2471 -6.2497 -1.1417 H 1 ****1 0.0620 42 H 1.8047 -3.1735 1.6934 H 1 ****1 0.0626 43 H 2.4377 -6.7977 1.1216 H 1 ****1 0.0278 44 H 1.4527 -5.8306 2.1928 H 1 ****1 0.0278 45 H 3.1695 -5.5280 2.0731 H 1 ****1 0.0278 46 H -5.3432 -2.4921 1.3693 H 1 ****1 0.0695 47 H -4.3310 -3.7666 2.0225 H 1 ****1 0.0695 48 H -4.9143 -3.3187 -0.8884 H 1 ****1 0.0262 49 H -5.6137 -4.5709 0.1096 H 1 ****1 0.0262 50 H -3.9008 -4.5836 -0.2355 H 1 ****1 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 2 23 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 22 1 26 21 16 ar 27 23 24 1 28 23 25 2 29 24 26 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 22 45 1 49 26 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 27 50 1 @MOLECULE DC-LH-0000680 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2572 1.0787 0.1970 C.ar 1 ****1 -0.0460 2 C2 -2.2278 -0.3200 0.1356 C.ar 1 ****1 0.0597 3 C3 -0.9884 -0.9814 0.0815 C.ar 1 ****1 -0.0383 4 C4 0.2132 -0.2615 0.0856 C.ar 1 ****1 0.0047 5 C5 0.1662 1.1479 0.1420 C.ar 1 ****1 0.0449 6 C6 -1.0698 1.8043 0.1904 C.ar 1 ****1 -0.0389 7 C7 1.5137 -0.9697 -0.0479 C.2 1 ****1 -0.0108 8 C8 2.6341 -0.2425 0.1328 C.2 1 ****1 -0.0523 9 C9 2.6330 1.2201 0.4860 C.3 1 ****1 0.0589 10 N1 1.3828 1.8586 0.1192 N.am 1 ****1 -0.2614 11 C10 3.6425 2.0372 -0.3198 C.3 1 ****1 -0.0194 12 C11 3.0588 3.4472 -0.2823 C.3 1 ****1 0.0267 13 C12 1.5692 3.1959 -0.2392 C.2 1 ****1 0.2206 14 O1 0.7356 4.0489 -0.5012 O.2 1 ****1 -0.2752 15 C13 2.8890 1.3708 1.9995 C.3 1 ****1 -0.0395 16 C14 1.6994 -2.4143 -0.3030 C.ar 1 ****1 -0.0173 17 C15 1.8460 -2.9110 -1.6030 C.ar 1 ****1 -0.0506 18 C16 2.0465 -4.2818 -1.8163 C.ar 1 ****1 -0.0194 19 C17 2.1002 -5.1691 -0.7374 C.ar 1 ****1 0.1201 20 C18 1.9379 -4.6735 0.5568 C.ar 1 ****1 -0.0194 21 C19 1.7429 -3.3067 0.7733 C.ar 1 ****1 -0.0506 22 C20 -3.5358 -1.0543 0.1136 C.2 1 ****1 0.3392 23 O2 -3.2731 -2.3766 0.0990 O.3 1 ****1 -0.4614 24 O3 -4.6233 -0.5145 0.1216 O.2 1 ****1 -0.2450 25 C21 -4.4167 -3.2445 0.1050 C.3 1 ****1 0.0900 26 C22 -4.9521 -3.3854 1.5169 C.3 1 ****1 -0.0306 27 O4 2.3155 -6.4839 -1.0575 O.3 1 ****1 -0.4951 28 C23 2.4202 -7.3841 0.0431 C.3 1 ****1 0.0788 29 H -3.1619 1.5728 0.2472 H 1 ****1 0.0626 30 H -0.9635 -2.0121 0.0381 H 1 ****1 0.0632 31 H -1.1004 2.8354 0.2215 H 1 ****1 0.0637 32 H 3.5445 -0.7159 0.0226 H 1 ****1 0.0599 33 H 3.7122 1.6774 -1.3251 H 1 ****1 0.0294 34 H 4.6359 1.9835 0.0742 H 1 ****1 0.0294 35 H 3.3308 3.9996 -1.1574 H 1 ****1 0.0359 36 H 3.4129 4.0289 0.5430 H 1 ****1 0.0359 37 H 2.1716 0.7911 2.5420 H 1 ****1 0.0254 38 H 2.7980 2.4005 2.2759 H 1 ****1 0.0254 39 H 3.8749 1.0252 2.2307 H 1 ****1 0.0254 40 H 1.8064 -2.2658 -2.4074 H 1 ****1 0.0625 41 H 2.1553 -4.6392 -2.7783 H 1 ****1 0.0654 42 H 1.9621 -5.3210 1.3600 H 1 ****1 0.0654 43 H 1.6299 -2.9526 1.7360 H 1 ****1 0.0625 44 H -4.1326 -4.2078 -0.2643 H 1 ****1 0.0695 45 H -5.1783 -2.8270 -0.5200 H 1 ****1 0.0695 46 H -4.1938 -3.8027 2.1459 H 1 ****1 0.0262 47 H -5.8060 -4.0302 1.5118 H 1 ****1 0.0262 48 H -5.2344 -2.4227 1.8890 H 1 ****1 0.0262 49 H 2.5866 -8.3761 -0.3220 H 1 ****1 0.0660 50 H 1.5135 -7.3605 0.6108 H 1 ****1 0.0660 51 H 3.2391 -7.0915 0.6666 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 27 1 25 20 21 ar 26 21 16 ar 27 22 23 1 28 22 24 2 29 23 25 1 30 25 26 1 31 27 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @MOLECULE DC-LH-0000681 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4655 1.1540 0.4130 C.ar 1 ****1 -0.0511 2 C2 -2.4741 -0.2432 0.4262 C.ar 1 ****1 -0.0020 3 C3 -1.2608 -0.9427 0.3188 C.ar 1 ****1 -0.0434 4 C4 -0.0377 -0.2565 0.2055 C.ar 1 ****1 0.0045 5 C5 -0.0457 1.1550 0.2036 C.ar 1 ****1 0.0449 6 C6 -1.2600 1.8443 0.2813 C.ar 1 ****1 -0.0390 7 C7 1.2472 -0.9884 0.0259 C.2 1 ****1 -0.0109 8 C8 2.3901 -0.2839 0.1517 C.2 1 ****1 -0.0523 9 C9 2.4307 1.1818 0.4869 C.3 1 ****1 0.0589 10 N1 1.1867 1.8377 0.1251 N.am 1 ****1 -0.2614 11 C10 3.4449 1.9684 -0.3443 C.3 1 ****1 -0.0194 12 C11 2.8866 3.3891 -0.3255 C.3 1 ****1 0.0267 13 C12 1.3931 3.1653 -0.2576 C.2 1 ****1 0.2206 14 O1 0.5699 4.0280 -0.5205 O.2 1 ****1 -0.2752 15 C13 2.7219 1.3461 1.9931 C.3 1 ****1 -0.0395 16 C14 1.3854 -2.4304 -0.2587 C.ar 1 ****1 -0.0173 17 C15 1.4846 -3.3451 0.7951 C.ar 1 ****1 -0.0506 18 C16 1.5469 -4.7191 0.5399 C.ar 1 ****1 -0.0194 19 C17 1.5278 -5.1924 -0.7723 C.ar 1 ****1 0.1201 20 C18 1.4670 -4.2770 -1.8266 C.ar 1 ****1 -0.0194 21 C19 1.3935 -2.9027 -1.5751 C.ar 1 ****1 -0.0506 22 C20 -3.7294 -1.0170 0.6118 C.2 1 ****1 0.0717 23 O2 -3.7415 -2.1424 1.0896 O.co2 1 ****1 -0.5446 24 O3 1.5627 -6.5078 -1.1479 O.3 1 ****1 -0.4951 25 C21 1.5437 -7.4700 -0.0992 C.3 1 ****1 0.0788 26 O4 -4.8516 -0.3938 0.1983 O.co2 1 ****1 -0.5446 27 H -3.3515 1.6758 0.5008 H 1 ****1 0.0625 28 H -1.2666 -1.9747 0.3230 H 1 ****1 0.0631 29 H -1.2646 2.8755 0.2408 H 1 ****1 0.0636 30 H 3.2855 -0.7772 0.0103 H 1 ****1 0.0599 31 H 3.4973 1.5901 -1.3438 H 1 ****1 0.0294 32 H 4.4413 1.9047 0.0404 H 1 ****1 0.0294 33 H 3.1560 3.9202 -1.2145 H 1 ****1 0.0359 34 H 3.2622 3.9797 0.4838 H 1 ****1 0.0359 35 H 2.0034 0.7897 2.5580 H 1 ****1 0.0254 36 H 2.6596 2.3810 2.2576 H 1 ****1 0.0254 37 H 3.7045 0.9814 2.2082 H 1 ****1 0.0254 38 H 1.5121 -3.0035 1.7686 H 1 ****1 0.0625 39 H 1.6071 -5.3854 1.3257 H 1 ****1 0.0654 40 H 1.4764 -4.6182 -2.8005 H 1 ****1 0.0654 41 H 1.3451 -2.2367 -2.3620 H 1 ****1 0.0625 42 H 1.5744 -8.4543 -0.5176 H 1 ****1 0.0660 43 H 0.6481 -7.3542 0.4748 H 1 ****1 0.0660 44 H 2.3942 -7.3247 0.5336 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 ar 28 22 26 ar 29 24 25 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 25 42 1 46 25 43 1 47 25 44 1 @MOLECULE DC-LH-0000682 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4582 0.8801 0.1794 C.ar 1 ****1 -0.0478 2 C2 -2.4284 -0.5149 0.1603 C.ar 1 ****1 0.0372 3 C3 -1.2002 -1.1834 0.0861 C.ar 1 ****1 -0.0401 4 C4 0.0087 -0.4648 0.0695 C.ar 1 ****1 0.0046 5 C5 -0.0300 0.9468 0.1224 C.ar 1 ****1 0.0449 6 C6 -1.2652 1.6042 0.1578 C.ar 1 ****1 -0.0389 7 C7 1.3085 -1.1705 -0.0861 C.2 1 ****1 -0.0109 8 C8 2.4362 -0.4446 0.0472 C.2 1 ****1 -0.0523 9 C9 2.4501 1.0119 0.4155 C.3 1 ****1 0.0589 10 N1 1.1898 1.6599 0.1018 N.am 1 ****1 -0.2614 11 C10 3.4358 1.8449 -0.4035 C.3 1 ****1 -0.0194 12 C11 2.8648 3.2563 -0.2955 C.3 1 ****1 0.0267 13 C12 1.3740 3.0116 -0.2098 C.2 1 ****1 0.2206 14 O1 0.5404 3.8814 -0.4031 O.2 1 ****1 -0.2752 15 C13 2.7651 1.1263 1.9219 C.3 1 ****1 -0.0395 16 C14 1.4842 -2.6156 -0.3316 C.ar 1 ****1 -0.0173 17 C15 1.5832 -3.4979 0.7510 C.ar 1 ****1 -0.0506 18 C16 1.7230 -4.8733 0.5377 C.ar 1 ****1 -0.0194 19 C17 1.7768 -5.3798 -0.7609 C.ar 1 ****1 0.1201 20 C18 1.6895 -4.4976 -1.8418 C.ar 1 ****1 -0.0194 21 C19 1.5426 -3.1224 -1.6326 C.ar 1 ****1 -0.0506 22 C20 -3.6822 -1.3116 0.1812 C.2 1 ****1 0.2416 23 O2 -3.7497 -2.4232 -0.3213 O.2 1 ****1 -0.2704 24 O3 1.9121 -6.6981 -1.1009 O.3 1 ****1 -0.4951 25 C21 1.9866 -7.6307 -0.0288 C.3 1 ****1 0.0788 26 N2 -4.7545 -0.7585 0.8267 N.am 1 ****1 -0.3253 27 H -3.3625 1.3765 0.2096 H 1 ****1 0.0626 28 H -1.1818 -2.2144 0.0433 H 1 ****1 0.0632 29 H -1.2942 2.6357 0.1679 H 1 ****1 0.0636 30 H 3.3405 -0.9155 -0.1127 H 1 ****1 0.0599 31 H 3.4625 1.5177 -1.4219 H 1 ****1 0.0294 32 H 4.4440 1.7699 -0.0533 H 1 ****1 0.0294 33 H 3.1105 3.8382 -1.1592 H 1 ****1 0.0359 34 H 3.2515 3.8063 0.5369 H 1 ****1 0.0359 35 H 2.0660 0.5376 2.4782 H 1 ****1 0.0254 36 H 2.6905 2.1497 2.2251 H 1 ****1 0.0254 37 H 3.7573 0.7710 2.1067 H 1 ****1 0.0254 38 H 1.5529 -3.1303 1.7148 H 1 ****1 0.0625 39 H 1.7864 -5.5151 1.3434 H 1 ****1 0.0654 40 H 1.7339 -4.8651 -2.8051 H 1 ****1 0.0654 41 H 1.4773 -2.4819 -2.4392 H 1 ****1 0.0625 42 H 2.0904 -8.6199 -0.4232 H 1 ****1 0.0660 43 H 1.0935 -7.5723 0.5575 H 1 ****1 0.0660 44 H 2.8322 -7.4011 0.5854 H 1 ****1 0.0660 45 H -4.6800 0.1387 1.2252 H 1 ****1 0.1453 46 H -5.6004 -1.2577 0.8926 H 1 ****1 0.1453 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 25 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE DC-LH-0000683 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4012 1.5288 0.1697 C.ar 1 ****1 -0.0478 2 C2 -2.5108 0.1376 0.2283 C.ar 1 ****1 0.0374 3 C3 -1.3510 -0.6489 0.2653 C.ar 1 ****1 -0.0401 4 C4 -0.0775 -0.0546 0.2138 C.ar 1 ****1 0.0046 5 C5 0.0221 1.3547 0.1769 C.ar 1 ****1 0.0449 6 C6 -1.1417 2.1302 0.1422 C.ar 1 ****1 -0.0389 7 C7 1.1496 -0.8877 0.0923 C.2 1 ****1 -0.0109 8 C8 2.3395 -0.2681 0.2298 C.2 1 ****1 -0.0523 9 C9 2.4846 1.1942 0.5506 C.3 1 ****1 0.0589 10 N1 1.3063 1.9430 0.1514 N.am 1 ****1 -0.2614 11 C10 3.5787 1.8930 -0.2595 C.3 1 ****1 -0.0194 12 C11 3.1385 3.3539 -0.2506 C.3 1 ****1 0.0267 13 C12 1.6310 3.2501 -0.2230 C.2 1 ****1 0.2206 14 O1 0.8893 4.1824 -0.5063 O.2 1 ****1 -0.2752 15 C13 2.7504 1.3493 2.0620 C.3 1 ****1 -0.0395 16 C14 1.1902 -2.3353 -0.2037 C.ar 1 ****1 -0.0173 17 C15 1.2228 -3.2731 0.8346 C.ar 1 ****1 -0.0506 18 C16 1.2642 -4.6455 0.5552 C.ar 1 ****1 -0.0194 19 C17 1.2785 -5.0939 -0.7658 C.ar 1 ****1 0.1201 20 C18 1.2477 -4.1576 -1.8027 C.ar 1 ****1 -0.0194 21 C19 1.2040 -2.7869 -1.5276 C.ar 1 ****1 -0.0506 22 C20 -3.8405 -0.5334 0.2668 C.2 1 ****1 0.2439 23 O2 -3.9725 -1.6076 0.8415 O.2 1 ****1 -0.2702 24 O3 1.3210 -6.3994 -1.1725 O.3 1 ****1 -0.4951 25 C21 1.3717 -7.3908 -0.1535 C.3 1 ****1 0.0788 26 N2 -4.8661 0.1115 -0.3955 N.am 1 ****1 -0.3144 27 C22 -6.1854 -0.4657 -0.4635 C.3 1 ****1 0.0004 28 H -3.2519 2.1125 0.1468 H 1 ****1 0.0626 29 H -1.4327 -1.6755 0.3310 H 1 ****1 0.0632 30 H -1.0683 3.1585 0.0956 H 1 ****1 0.0636 31 H 3.1978 -0.8281 0.1083 H 1 ****1 0.0599 32 H 3.6204 1.5107 -1.2580 H 1 ****1 0.0294 33 H 4.5586 1.7471 0.1449 H 1 ****1 0.0294 34 H 3.4735 3.8626 -1.1303 H 1 ****1 0.0359 35 H 3.5394 3.9119 0.5696 H 1 ****1 0.0359 36 H 1.9772 0.8557 2.6127 H 1 ****1 0.0254 37 H 2.7624 2.3884 2.3173 H 1 ****1 0.0254 38 H 3.6962 0.9116 2.3046 H 1 ****1 0.0254 39 H 1.2162 -2.9509 1.8150 H 1 ****1 0.0625 40 H 1.2843 -5.3273 1.3296 H 1 ****1 0.0654 41 H 1.2574 -4.4812 -2.7826 H 1 ****1 0.0654 42 H 1.1818 -2.1068 -2.3035 H 1 ****1 0.0625 43 H 1.4013 -8.3619 -0.6018 H 1 ****1 0.0660 44 H 0.5029 -7.3103 0.4660 H 1 ****1 0.0660 45 H 2.2489 -7.2459 0.4418 H 1 ****1 0.0660 46 H -4.6938 0.9789 -0.8280 H 1 ****1 0.1487 47 H -6.1926 -1.4012 0.0557 H 1 ****1 0.0426 48 H -6.4531 -0.6239 -1.4874 H 1 ****1 0.0426 49 H -6.8896 0.1997 -0.0095 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 @MOLECULE DC-LH-0000684 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3336 1.0561 0.1577 C.ar 1 ****1 -0.0478 2 C2 -2.3885 -0.3336 0.0895 C.ar 1 ****1 0.0376 3 C3 -1.1816 -1.0598 0.0980 C.ar 1 ****1 -0.0401 4 C4 0.0668 -0.4051 0.0725 C.ar 1 ****1 0.0046 5 C5 0.0917 1.0089 0.0721 C.ar 1 ****1 0.0449 6 C6 -1.1091 1.7220 0.1025 C.ar 1 ****1 -0.0389 7 C7 1.3419 -1.1698 -0.0635 C.2 1 ****1 -0.0109 8 C8 2.4958 -0.4767 0.0366 C.2 1 ****1 -0.0523 9 C9 2.5621 0.9832 0.3914 C.3 1 ****1 0.0589 10 N1 1.3378 1.6732 0.0371 N.am 1 ****1 -0.2614 11 C10 3.6001 1.7795 -0.3998 C.3 1 ****1 -0.0194 12 C11 3.0804 3.2118 -0.3001 C.3 1 ****1 0.0267 13 C12 1.5771 3.0229 -0.2613 C.2 1 ****1 0.2206 14 O1 0.7866 3.9209 -0.4695 O.2 1 ****1 -0.2752 15 C13 2.8354 1.0986 1.9068 C.3 1 ****1 -0.0395 16 C14 1.4761 -2.6308 -0.2667 C.ar 1 ****1 -0.0173 17 C15 1.5362 -3.1825 -1.5508 C.ar 1 ****1 -0.0506 18 C16 1.6549 -4.5687 -1.7195 C.ar 1 ****1 -0.0194 19 C17 1.7158 -5.4193 -0.6129 C.ar 1 ****1 0.1201 20 C18 1.6983 -4.8698 0.6682 C.ar 1 ****1 -0.0194 21 C19 1.5734 -3.4852 0.8399 C.ar 1 ****1 -0.0506 22 C20 -3.6760 -1.0931 0.0071 C.2 1 ****1 0.2462 23 O2 -3.7277 -2.1628 0.6161 O.2 1 ****1 -0.2700 24 O3 1.8247 -6.7543 -0.8965 O.3 1 ****1 -0.4951 25 C21 1.3626 -7.6416 0.1189 C.3 1 ****1 0.0788 26 N2 -4.7389 -0.6345 -0.7902 N.am 1 ****1 -0.3036 27 C22 -4.7133 0.5481 -1.6390 C.3 1 ****1 0.0031 28 C23 -5.8531 -1.5391 -1.0363 C.3 1 ****1 0.0031 29 H -3.2068 1.5984 0.2498 H 1 ****1 0.0626 30 H -1.2118 -2.0911 0.1234 H 1 ****1 0.0632 31 H -1.0901 2.7537 0.0839 H 1 ****1 0.0636 32 H 3.3814 -0.9762 -0.1401 H 1 ****1 0.0599 33 H 3.6399 1.4546 -1.4185 H 1 ****1 0.0294 34 H 4.5959 1.6645 -0.0255 H 1 ****1 0.0294 35 H 3.3744 3.7885 -1.1521 H 1 ****1 0.0359 36 H 3.4622 3.7425 0.5471 H 1 ****1 0.0359 37 H 2.1013 0.5366 2.4455 H 1 ****1 0.0254 38 H 2.7846 2.1261 2.2012 H 1 ****1 0.0254 39 H 3.8097 0.7132 2.1240 H 1 ****1 0.0254 40 H 1.4929 -2.5662 -2.3774 H 1 ****1 0.0625 41 H 1.6978 -4.9654 -2.6713 H 1 ****1 0.0654 42 H 1.7775 -5.4852 1.4928 H 1 ****1 0.0654 43 H 1.5529 -3.0895 1.7928 H 1 ****1 0.0625 44 H 1.4934 -8.6530 -0.2048 H 1 ****1 0.0660 45 H 0.3253 -7.4588 0.3074 H 1 ****1 0.0660 46 H 1.9222 -7.4791 1.0163 H 1 ****1 0.0660 47 H -3.8648 1.1494 -1.3872 H 1 ****1 0.0428 48 H -5.6088 1.1142 -1.4890 H 1 ****1 0.0428 49 H -4.6474 0.2498 -2.6644 H 1 ****1 0.0428 50 H -5.7887 -2.3737 -0.3698 H 1 ****1 0.0428 51 H -5.8139 -1.8863 -2.0476 H 1 ****1 0.0428 52 H -6.7753 -1.0219 -0.8722 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 26 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 @MOLECULE DC-LH-0000685 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2109 1.2422 0.4338 C.ar 1 ****1 -0.0478 2 C2 -2.2418 -0.1535 0.4974 C.ar 1 ****1 0.0374 3 C3 -1.0403 -0.8678 0.4305 C.ar 1 ****1 -0.0401 4 C4 0.1866 -0.1977 0.2767 C.ar 1 ****1 0.0046 5 C5 0.2145 1.2145 0.2663 C.ar 1 ****1 0.0449 6 C6 -0.9919 1.9213 0.3203 C.ar 1 ****1 -0.0389 7 C7 1.4288 -0.9698 0.0072 C.2 1 ****1 -0.0109 8 C8 2.5985 -0.3045 0.0568 C.2 1 ****1 -0.0523 9 C9 2.7059 1.1429 0.4465 C.3 1 ****1 0.0589 10 N1 1.4706 1.8601 0.1738 N.am 1 ****1 -0.2614 11 C10 3.7082 1.9245 -0.4033 C.3 1 ****1 -0.0194 12 C11 3.2179 3.3637 -0.2786 C.3 1 ****1 0.0267 13 C12 1.7173 3.2013 -0.1438 C.2 1 ****1 0.2206 14 O1 0.9286 4.1139 -0.3100 O.2 1 ****1 -0.2752 15 C13 3.0823 1.2196 1.9396 C.3 1 ****1 -0.0395 16 C14 1.4845 -2.3851 -0.4093 C.ar 1 ****1 -0.0173 17 C15 1.6702 -3.4100 0.5230 C.ar 1 ****1 -0.0506 18 C16 1.6821 -4.7446 0.1027 C.ar 1 ****1 -0.0194 19 C17 1.5089 -5.0703 -1.2459 C.ar 1 ****1 0.1201 20 C18 1.3383 -4.0459 -2.1771 C.ar 1 ****1 -0.0194 21 C19 1.3280 -2.7110 -1.7613 C.ar 1 ****1 -0.0506 22 C20 -3.5610 -0.8353 0.6457 C.2 1 ****1 0.2441 23 O2 -4.5011 -0.2453 1.1654 O.2 1 ****1 -0.2702 24 O3 1.5192 -6.4095 -1.5267 O.3 1 ****1 -0.4951 25 C21 1.3479 -6.7754 -2.8919 C.3 1 ****1 0.0788 26 N2 -3.6469 -2.1237 0.1574 N.am 1 ****1 -0.3116 27 C22 -4.8863 -2.8742 0.2044 C.3 1 ****1 0.0091 28 C23 -4.6031 -4.3644 0.2005 C.3 1 ****1 -0.0495 29 H -3.0932 1.7763 0.4708 H 1 ****1 0.0626 30 H -1.0546 -1.8977 0.4947 H 1 ****1 0.0632 31 H -0.9831 2.9523 0.2761 H 1 ****1 0.0636 32 H 3.4633 -0.8134 -0.1845 H 1 ****1 0.0599 33 H 3.6855 1.5977 -1.4219 H 1 ****1 0.0294 34 H 4.7213 1.7957 -0.0841 H 1 ****1 0.0294 35 H 3.4665 3.9318 -1.1506 H 1 ****1 0.0359 36 H 3.6605 3.8909 0.5406 H 1 ****1 0.0359 37 H 2.3697 0.6673 2.5159 H 1 ****1 0.0254 38 H 3.0811 2.2419 2.2556 H 1 ****1 0.0254 39 H 4.0572 0.8029 2.0835 H 1 ****1 0.0254 40 H 1.7985 -3.1823 1.5214 H 1 ****1 0.0625 41 H 1.8202 -5.4967 0.7957 H 1 ****1 0.0654 42 H 1.2193 -4.2741 -3.1765 H 1 ****1 0.0654 43 H 1.2038 -1.9594 -2.4575 H 1 ****1 0.0625 44 H 1.3741 -7.8413 -2.9815 H 1 ****1 0.0660 45 H 2.1356 -6.3488 -3.4771 H 1 ****1 0.0660 46 H 0.4051 -6.4111 -3.2432 H 1 ****1 0.0660 47 H -2.8463 -2.5434 -0.2326 H 1 ****1 0.1490 48 H -5.4811 -2.6262 -0.6497 H 1 ****1 0.0459 49 H -5.4101 -2.6229 1.1030 H 1 ****1 0.0459 50 H -4.0790 -4.6255 -0.6951 H 1 ****1 0.0245 51 H -5.5266 -4.9031 0.2433 H 1 ****1 0.0245 52 H -4.0039 -4.6158 1.0506 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 @MOLECULE DC-LH-0000686 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2480 2.4996 0.7461 C.ar 1 ****1 -0.0478 2 C2 -0.7187 1.2103 0.5889 C.ar 1 ****1 0.0376 3 C3 0.2830 0.2480 0.4655 C.ar 1 ****1 -0.0401 4 C4 1.6326 0.6202 0.2533 C.ar 1 ****1 0.0046 5 C5 1.9335 1.9840 0.0416 C.ar 1 ****1 0.0449 6 C6 0.9622 2.9326 0.2241 C.ar 1 ****1 -0.0389 7 C7 2.7569 -0.3676 0.2721 C.2 1 ****1 -0.0109 8 C8 3.9924 0.1716 0.4188 C.2 1 ****1 -0.0523 9 C9 4.2771 1.6406 0.5675 C.3 1 ****1 0.0589 10 N1 3.2603 2.3938 -0.1261 N.am 1 ****1 -0.2614 11 C10 5.5328 2.0970 -0.1658 C.3 1 ****1 -0.0194 12 C11 5.2431 3.5570 -0.5113 C.3 1 ****1 0.0267 13 C12 3.7511 3.5661 -0.6669 C.2 1 ****1 0.2206 14 O1 3.1176 4.4996 -1.2103 O.2 1 ****1 -0.2752 15 C13 4.3267 2.0182 2.0659 C.3 1 ****1 -0.0395 16 C14 2.6586 -1.8509 0.1460 C.ar 1 ****1 -0.0173 17 C15 3.5756 -2.7046 0.7828 C.ar 1 ****1 -0.0506 18 C16 3.5464 -4.0872 0.5763 C.ar 1 ****1 -0.0194 19 C17 2.5529 -4.6585 -0.2125 C.ar 1 ****1 0.1201 20 C18 1.5773 -3.8379 -0.7696 C.ar 1 ****1 -0.0194 21 C19 1.6523 -2.4492 -0.6232 C.ar 1 ****1 -0.0506 22 C20 -2.1750 0.8081 0.7132 C.2 1 ****1 0.2466 23 O2 -2.3793 -0.2617 1.2914 O.2 1 ****1 -0.2700 24 O3 2.5980 -6.0188 -0.3435 O.3 1 ****1 -0.4951 25 C21 2.0109 -6.5275 -1.5384 C.3 1 ****1 0.0788 26 N2 -3.2562 1.5599 0.1545 N.am 1 ****1 -0.2981 27 C22 -3.1942 2.7560 -0.7123 C.3 1 ****1 0.0121 28 C23 -2.3305 3.9133 -0.2969 C.3 1 ****1 -0.0493 29 C24 -4.6080 0.9293 0.1384 C.3 1 ****1 0.0121 30 C25 -4.9401 0.1234 -1.1271 C.3 1 ****1 -0.0493 31 H -0.8236 3.1721 1.2767 H 1 ****1 0.0626 32 H 0.0366 -0.7521 0.5299 H 1 ****1 0.0632 33 H 1.1232 3.9234 -0.0156 H 1 ****1 0.0636 34 H 4.7972 -0.4743 0.4292 H 1 ****1 0.0599 35 H 5.6875 1.5189 -1.0528 H 1 ****1 0.0294 36 H 6.4202 1.9788 0.4203 H 1 ****1 0.0294 37 H 5.7282 3.8422 -1.4214 H 1 ****1 0.0359 38 H 5.5986 4.2474 0.2248 H 1 ****1 0.0359 39 H 3.4319 1.6834 2.5478 H 1 ****1 0.0254 40 H 4.4083 3.0806 2.1635 H 1 ****1 0.0254 41 H 5.1741 1.5518 2.5234 H 1 ****1 0.0254 42 H 4.2849 -2.3028 1.4156 H 1 ****1 0.0625 43 H 4.2651 -4.6867 1.0110 H 1 ****1 0.0654 44 H 0.7934 -4.2566 -1.2942 H 1 ****1 0.0654 45 H 0.9521 -1.8530 -1.0915 H 1 ****1 0.0625 46 H 2.0940 -7.5941 -1.5505 H 1 ****1 0.0660 47 H 2.5197 -6.1204 -2.3871 H 1 ****1 0.0660 48 H 0.9782 -6.2497 -1.5746 H 1 ****1 0.0660 49 H -4.1932 3.1280 -0.8051 H 1 ****1 0.0462 50 H -2.7313 2.3994 -1.6086 H 1 ****1 0.0462 51 H -2.7182 4.3425 0.6034 H 1 ****1 0.0245 52 H -2.3268 4.6516 -1.0713 H 1 ****1 0.0245 53 H -1.3315 3.5697 -0.1268 H 1 ****1 0.0245 54 H -5.3368 1.7066 0.2364 H 1 ****1 0.0462 55 H -4.6180 0.2288 0.9471 H 1 ****1 0.0462 56 H -4.9446 0.7763 -1.9748 H 1 ****1 0.0245 57 H -5.9042 -0.3281 -1.0196 H 1 ****1 0.0245 58 H -4.2029 -0.6391 -1.2681 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 26 29 1 32 27 28 1 33 29 30 1 34 1 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 15 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 20 44 1 48 21 45 1 49 25 46 1 50 25 47 1 51 25 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @MOLECULE DC-LH-0000687 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3181 1.0860 0.6422 C.ar 1 ****1 -0.0478 2 C2 -2.3430 -0.3061 0.5505 C.ar 1 ****1 0.0374 3 C3 -1.1440 -1.0210 0.4111 C.ar 1 ****1 -0.0401 4 C4 0.0844 -0.3505 0.2992 C.ar 1 ****1 0.0046 5 C5 0.0999 1.0603 0.3881 C.ar 1 ****1 0.0449 6 C6 -1.1007 1.7628 0.5627 C.ar 1 ****1 -0.0389 7 C7 1.3343 -1.0979 -0.0205 C.2 1 ****1 -0.0109 8 C8 2.4929 -0.4098 0.0233 C.2 1 ****1 -0.0523 9 C9 2.5944 1.0311 0.4458 C.3 1 ****1 0.0589 10 N1 1.3351 1.7335 0.2644 N.am 1 ****1 -0.2614 11 C10 3.5349 1.8611 -0.4292 C.3 1 ****1 -0.0194 12 C11 3.0170 3.2856 -0.2470 C.3 1 ****1 0.0267 13 C12 1.5346 3.0818 -0.0429 C.2 1 ****1 0.2206 14 O1 0.7097 3.9815 -0.1618 O.2 1 ****1 -0.2752 15 C13 3.0432 1.0795 1.9196 C.3 1 ****1 -0.0395 16 C14 1.4210 -2.5210 -0.4228 C.ar 1 ****1 -0.0173 17 C15 1.6190 -3.5313 0.5258 C.ar 1 ****1 -0.0506 18 C16 1.6658 -4.8754 0.1301 C.ar 1 ****1 -0.0194 19 C17 1.5142 -5.2295 -1.2134 C.ar 1 ****1 0.1201 20 C18 1.3312 -4.2224 -2.1609 C.ar 1 ****1 -0.0194 21 C19 1.2945 -2.8779 -1.7701 C.ar 1 ****1 -0.0506 22 C20 -3.6199 -1.0658 0.5634 C.2 1 ****1 0.2441 23 O2 -3.6460 -2.2022 1.0286 O.2 1 ****1 -0.2702 24 O3 1.5593 -6.5725 -1.4781 O.3 1 ****1 -0.4951 25 C21 1.4123 -6.9544 -2.8428 C.3 1 ****1 0.0788 26 N2 -4.7040 -0.4469 -0.0220 N.am 1 ****1 -0.3113 27 C22 -5.9699 -1.1302 -0.2037 C.3 1 ****1 0.0116 28 C23 -6.3407 -1.1920 -1.6823 C.3 1 ****1 -0.0402 29 C24 -7.6527 -1.9267 -1.8990 C.3 1 ****1 -0.0639 30 H -3.1965 1.6128 0.7682 H 1 ****1 0.0626 31 H -1.1653 -2.0526 0.3905 H 1 ****1 0.0632 32 H -1.0837 2.7923 0.6333 H 1 ****1 0.0636 33 H 3.3599 -0.8992 -0.2485 H 1 ****1 0.0599 34 H 3.4725 1.5586 -1.4536 H 1 ****1 0.0294 35 H 4.5644 1.7518 -0.1588 H 1 ****1 0.0294 36 H 3.2080 3.8789 -1.1168 H 1 ****1 0.0359 37 H 3.4873 3.8062 0.5609 H 1 ****1 0.0359 38 H 2.3745 0.4942 2.5155 H 1 ****1 0.0254 39 H 3.0324 2.0930 2.2625 H 1 ****1 0.0254 40 H 4.0343 0.6850 2.0037 H 1 ****1 0.0254 41 H 1.7311 -3.2853 1.5217 H 1 ****1 0.0625 42 H 1.8138 -5.6113 0.8384 H 1 ****1 0.0654 43 H 1.2220 -4.4697 -3.1568 H 1 ****1 0.0654 44 H 1.1728 -2.1423 -2.4836 H 1 ****1 0.0625 45 H 1.4643 -8.0202 -2.9224 H 1 ****1 0.0660 46 H 2.1968 -6.5148 -3.4227 H 1 ****1 0.0660 47 H 0.4656 -6.6152 -3.2081 H 1 ****1 0.0660 48 H -4.6161 0.4856 -0.3253 H 1 ****1 0.1490 49 H -6.7337 -0.6026 0.3284 H 1 ****1 0.0462 50 H -5.8794 -2.1285 0.1707 H 1 ****1 0.0462 51 H -5.5649 -1.7022 -2.2139 H 1 ****1 0.0278 52 H -6.4545 -0.1904 -2.0411 H 1 ****1 0.0278 53 H -7.5606 -2.9326 -1.5463 H 1 ****1 0.0230 54 H -7.8887 -1.9349 -2.9426 H 1 ****1 0.0230 55 H -8.4328 -1.4300 -1.3608 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE DC-LH-0000688 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6158 1.9573 0.7991 C.ar 1 ****1 -0.0478 2 C2 -1.8033 0.5797 0.6770 C.ar 1 ****1 0.0374 3 C3 -0.6985 -0.2691 0.5048 C.ar 1 ****1 -0.0401 4 C4 0.6004 0.2516 0.4135 C.ar 1 ****1 0.0046 5 C5 0.7742 1.6515 0.5144 C.ar 1 ****1 0.0449 6 C6 -0.3316 2.4888 0.7061 C.ar 1 ****1 -0.0389 7 C7 1.7643 -0.6348 0.1239 C.2 1 ****1 -0.0109 8 C8 2.9919 -0.0821 0.2146 C.2 1 ****1 -0.0523 9 C9 3.2405 1.3461 0.6255 C.3 1 ****1 0.0589 10 N1 2.0755 2.1777 0.3938 N.am 1 ****1 -0.2614 11 C10 4.2933 2.0546 -0.2283 C.3 1 ****1 -0.0194 12 C11 3.9298 3.5289 -0.0835 C.3 1 ****1 0.0267 13 C12 2.4253 3.4954 0.0757 C.2 1 ****1 0.2206 14 O1 1.7118 4.4695 -0.0765 O.2 1 ****1 -0.2752 15 C13 3.6312 1.3765 2.1170 C.3 1 ****1 -0.0395 16 C14 1.7071 -2.0733 -0.2354 C.ar 1 ****1 -0.0173 17 C15 1.6462 -2.4790 -1.5736 C.ar 1 ****1 -0.0506 18 C16 1.5892 -3.8415 -1.9006 C.ar 1 ****1 -0.0194 19 C17 1.5903 -4.8188 -0.9016 C.ar 1 ****1 0.1201 20 C18 1.6663 -4.4192 0.4321 C.ar 1 ****1 -0.0194 21 C19 1.7255 -3.0566 0.7623 C.ar 1 ****1 -0.0506 22 C20 -3.1592 -0.0291 0.7047 C.2 1 ****1 0.2443 23 O2 -3.3044 -1.1591 1.1510 O.2 1 ****1 -0.2702 24 O3 1.5202 -6.1103 -1.3500 O.3 1 ****1 -0.4951 25 C21 1.4169 -7.1300 -0.3612 C.3 1 ****1 0.0788 26 N2 -4.1812 0.7296 0.1702 N.am 1 ****1 -0.3090 27 C22 -5.5460 0.2434 0.1195 C.3 1 ****1 0.0178 28 C23 -6.1252 0.2402 -1.2944 C.3 1 ****1 -0.0469 29 C24 -5.4453 -0.7515 -2.2272 C.3 1 ****1 -0.0469 30 H -2.4243 2.5789 0.9573 H 1 ****1 0.0626 31 H -0.8439 -1.2890 0.4446 H 1 ****1 0.0632 32 H -0.1940 3.5090 0.7792 H 1 ****1 0.0636 33 H 3.8082 -0.6719 -0.0106 H 1 ****1 0.0599 34 H 4.2309 1.7432 -1.2501 H 1 ****1 0.0294 35 H 5.2953 1.8387 0.0787 H 1 ****1 0.0294 36 H 4.2119 4.0818 -0.9550 H 1 ****1 0.0359 37 H 4.4293 4.0078 0.7326 H 1 ****1 0.0359 38 H 2.8809 0.8758 2.6925 H 1 ****1 0.0254 39 H 3.7127 2.3921 2.4437 H 1 ****1 0.0254 40 H 4.5711 0.8826 2.2496 H 1 ****1 0.0254 41 H 1.6433 -1.7710 -2.3245 H 1 ****1 0.0625 42 H 1.5459 -4.1261 -2.8916 H 1 ****1 0.0654 43 H 1.6789 -5.1295 1.1806 H 1 ****1 0.0654 44 H 1.7834 -2.7751 1.7535 H 1 ****1 0.0625 45 H 1.3702 -8.0864 -0.8387 H 1 ****1 0.0660 46 H 0.5302 -6.9767 0.2178 H 1 ****1 0.0660 47 H 2.2725 -7.0929 0.2802 H 1 ****1 0.0660 48 H -3.9778 1.6246 -0.1859 H 1 ****1 0.1493 49 H -5.8834 0.2753 1.1344 H 1 ****1 0.0493 50 H -5.3277 0.1959 -2.0064 H 1 ****1 0.0247 51 H -6.6925 1.1340 -1.4495 H 1 ****1 0.0247 52 H -6.7609 -0.6116 -1.4174 H 1 ****1 0.0247 53 H -4.7934 -0.1616 -2.8370 H 1 ****1 0.0247 54 H -6.4261 -0.7566 -2.6548 H 1 ****1 0.0247 55 H -5.0741 -1.7537 -2.1741 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 27 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE DC-LH-0000689 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8148 1.4898 0.4543 C.ar 1 ****1 -0.0478 2 C2 -1.8892 0.1101 0.2583 C.ar 1 ****1 0.0374 3 C3 -0.7134 -0.6287 0.0646 C.ar 1 ****1 -0.0401 4 C4 0.5441 -0.0070 0.1124 C.ar 1 ****1 0.0046 5 C5 0.6113 1.3890 0.3286 C.ar 1 ****1 0.0449 6 C6 -0.5705 2.1245 0.4862 C.ar 1 ****1 -0.0389 7 C7 1.7801 -0.7895 -0.1511 C.2 1 ****1 -0.0109 8 C8 2.9607 -0.1630 0.0210 C.2 1 ****1 -0.0523 9 C9 3.0975 1.2444 0.5279 C.3 1 ****1 0.0589 10 N1 1.8803 2.0099 0.3320 N.am 1 ****1 -0.2614 11 C10 4.1145 2.0749 -0.2567 C.3 1 ****1 -0.0194 12 C11 3.6553 3.5084 -0.0087 C.3 1 ****1 0.0267 13 C12 2.1533 3.3667 0.1178 C.2 1 ****1 0.2206 14 O1 1.3824 4.3044 0.0189 O.2 1 ****1 -0.2752 15 C13 3.4732 1.1869 2.0211 C.3 1 ****1 -0.0395 16 C14 1.8605 -2.1804 -0.6461 C.ar 1 ****1 -0.0173 17 C15 1.8263 -2.4121 -2.0250 C.ar 1 ****1 -0.0506 18 C16 1.9933 -3.7026 -2.5358 C.ar 1 ****1 -0.0194 19 C17 2.1954 -4.7789 -1.6730 C.ar 1 ****1 0.1201 20 C18 2.1850 -4.5603 -0.2929 C.ar 1 ****1 -0.0194 21 C19 2.0296 -3.2664 0.2220 C.ar 1 ****1 -0.0506 22 C20 -3.2298 -0.5448 0.2413 C.2 1 ****1 0.2441 23 O2 -4.2255 0.0636 -0.1179 O.2 1 ****1 -0.2702 24 O3 2.3715 -6.0767 -2.0708 O.3 1 ****1 -0.4951 25 C21 3.0094 -6.2490 -3.3344 C.3 1 ****1 0.0788 26 N2 -3.2486 -1.8504 0.6934 N.am 1 ****1 -0.3111 27 C22 -4.4703 -2.6173 0.7577 C.3 1 ****1 0.0147 28 C23 -4.1628 -3.9832 1.2931 C.3 1 ****1 -0.0254 29 C24 -3.2509 -4.9107 0.5266 C.3 1 ****1 -0.0485 30 C25 -4.7122 -5.2365 0.6520 C.3 1 ****1 -0.0485 31 H -2.6787 2.0412 0.5758 H 1 ****1 0.0626 32 H -0.7733 -1.6431 -0.1154 H 1 ****1 0.0632 33 H -0.5215 3.1456 0.6272 H 1 ****1 0.0636 34 H 3.8228 -0.6814 -0.2094 H 1 ****1 0.0599 35 H 4.0827 1.8363 -1.2992 H 1 ****1 0.0294 36 H 5.1252 1.8985 0.0468 H 1 ****1 0.0294 37 H 3.9140 4.1429 -0.8306 H 1 ****1 0.0359 38 H 4.1110 3.9550 0.8502 H 1 ****1 0.0359 39 H 2.7491 0.6019 2.5487 H 1 ****1 0.0254 40 H 3.4918 2.1785 2.4226 H 1 ****1 0.0254 41 H 4.4396 0.7404 2.1288 H 1 ****1 0.0254 42 H 1.6761 -1.6222 -2.6720 H 1 ****1 0.0625 43 H 1.9670 -3.8591 -3.5555 H 1 ****1 0.0654 44 H 2.2926 -5.3584 0.3524 H 1 ****1 0.0654 45 H 2.0398 -3.1134 1.2425 H 1 ****1 0.0625 46 H 3.0979 -7.2933 -3.5498 H 1 ****1 0.0660 47 H 3.9834 -5.8070 -3.3055 H 1 ****1 0.0660 48 H 2.4255 -5.7760 -4.0962 H 1 ****1 0.0660 49 H -2.4051 -2.2697 0.9798 H 1 ****1 0.1490 50 H -4.8919 -2.7027 -0.2221 H 1 ****1 0.0465 51 H -5.1710 -2.1268 1.4005 H 1 ****1 0.0465 52 H -4.1898 -3.5748 2.2818 H 1 ****1 0.0316 53 H -2.5255 -5.4989 1.0487 H 1 ****1 0.0269 54 H -2.5702 -4.7954 -0.2909 H 1 ****1 0.0269 55 H -5.0267 -6.0562 1.2637 H 1 ****1 0.0269 56 H -5.5014 -5.4487 -0.0387 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 28 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @MOLECULE DC-LH-0000690 53 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9026 1.5941 0.7117 C.ar 1 ****1 -0.0478 2 C2 -1.9430 0.2008 0.8256 C.ar 1 ****1 0.0374 3 C3 -0.7617 -0.5429 0.6912 C.ar 1 ****1 -0.0401 4 C4 0.4587 0.0916 0.4179 C.ar 1 ****1 0.0046 5 C5 0.4970 1.5045 0.3448 C.ar 1 ****1 0.0449 6 C6 -0.6883 2.2427 0.4661 C.ar 1 ****1 -0.0389 7 C7 1.6847 -0.7100 0.1301 C.2 1 ****1 -0.0109 8 C8 2.8584 -0.0482 0.1451 C.2 1 ****1 -0.0523 9 C9 2.9784 1.4139 0.4779 C.3 1 ****1 0.0589 10 N1 1.7520 2.1274 0.1590 N.am 1 ****1 -0.2614 11 C10 3.9967 2.1498 -0.3921 C.3 1 ****1 -0.0194 12 C11 3.5105 3.5951 -0.3524 C.3 1 ****1 0.0267 13 C12 2.0103 3.4436 -0.2273 C.2 1 ****1 0.2206 14 O1 1.2211 4.3549 -0.4506 O.2 1 ****1 -0.2752 15 C13 3.3293 1.5575 1.9718 C.3 1 ****1 -0.0395 16 C14 1.7398 -2.1459 -0.2366 C.ar 1 ****1 -0.0173 17 C15 1.8806 -3.1466 0.7320 C.ar 1 ****1 -0.0506 18 C16 1.9069 -4.4994 0.3576 C.ar 1 ****1 -0.0194 19 C17 1.7984 -4.8722 -0.9853 C.ar 1 ****1 0.1201 20 C18 1.7042 -3.8747 -1.9545 C.ar 1 ****1 -0.0194 21 C19 1.6782 -2.5237 -1.5839 C.ar 1 ****1 -0.0506 22 C20 -3.2485 -0.4661 1.0966 C.2 1 ****1 0.2443 23 O2 -4.1195 0.1240 1.7247 O.2 1 ****1 -0.2702 24 O3 1.8002 -6.2197 -1.2309 O.3 1 ****1 -0.4951 25 C21 1.5962 -6.6170 -2.5852 C.3 1 ****1 0.0788 26 N2 -3.3949 -1.7396 0.5706 N.am 1 ****1 -0.3085 27 C22 -4.5968 -2.4992 0.7202 C.3 1 ****1 0.0235 28 C23 -4.5720 -3.8342 1.4125 C.3 1 ****1 -0.0328 29 C24 -4.8122 -3.7646 -0.0664 C.3 1 ****1 -0.0328 30 H -2.7702 2.1445 0.8091 H 1 ****1 0.0626 31 H -0.7908 -1.5692 0.7946 H 1 ****1 0.0632 32 H -0.6647 3.2702 0.3737 H 1 ****1 0.0636 33 H 3.7185 -0.5709 -0.0833 H 1 ****1 0.0599 34 H 3.9914 1.7707 -1.3927 H 1 ****1 0.0294 35 H 5.0030 2.0363 -0.0467 H 1 ****1 0.0294 36 H 3.7714 4.1138 -1.2512 H 1 ****1 0.0359 37 H 3.9454 4.1656 0.4415 H 1 ****1 0.0359 38 H 2.6041 1.0353 2.5603 H 1 ****1 0.0254 39 H 3.3279 2.5932 2.2406 H 1 ****1 0.0254 40 H 4.2995 1.1436 2.1517 H 1 ****1 0.0254 41 H 1.9657 -2.8883 1.7275 H 1 ****1 0.0625 42 H 2.0075 -5.2271 1.0824 H 1 ****1 0.0654 43 H 1.6531 -4.1332 -2.9523 H 1 ****1 0.0654 44 H 1.6128 -1.7970 -2.3137 H 1 ****1 0.0625 45 H 1.6182 -7.6847 -2.6508 H 1 ****1 0.0660 46 H 2.3709 -6.2059 -3.1981 H 1 ****1 0.0660 47 H 0.6462 -6.2584 -2.9228 H 1 ****1 0.0660 48 H -2.6426 -2.1365 0.0749 H 1 ****1 0.1493 49 H -5.1411 -1.5868 0.8474 H 1 ****1 0.0498 50 H -5.3690 -4.1096 2.0712 H 1 ****1 0.0284 51 H -3.8743 -4.3464 2.0415 H 1 ****1 0.0284 52 H -5.7805 -3.9900 -0.4622 H 1 ****1 0.0284 53 H -4.3569 -4.2062 -0.9282 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 27 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 20 43 1 48 21 44 1 49 25 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 @MOLECULE DC-LH-0000691 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2780 0.8687 0.8438 C.ar 1 ****1 -0.0478 2 C2 -2.2822 -0.5096 0.6268 C.ar 1 ****1 0.0374 3 C3 -1.0733 -1.1801 0.3936 C.ar 1 ****1 -0.0401 4 C4 0.1403 -0.4680 0.3360 C.ar 1 ****1 0.0046 5 C5 0.1262 0.9288 0.5387 C.ar 1 ****1 0.0449 6 C6 -1.0830 1.5817 0.7954 C.ar 1 ****1 -0.0389 7 C7 1.4083 -1.1480 -0.0399 C.2 1 ****1 -0.0109 8 C8 2.5502 -0.4349 0.0261 C.2 1 ****1 -0.0523 9 C9 2.6245 0.9885 0.5024 C.3 1 ****1 0.0589 10 N1 1.3366 1.6484 0.4226 N.am 1 ****1 -0.2614 11 C10 3.4822 1.8805 -0.3956 C.3 1 ****1 -0.0194 12 C11 2.9269 3.2779 -0.1342 C.3 1 ****1 0.0267 13 C12 1.4700 3.0157 0.1544 C.2 1 ****1 0.2206 14 O1 0.6105 3.8852 0.1137 O.2 1 ****1 -0.2752 15 C13 3.1573 1.0015 1.9491 C.3 1 ****1 -0.0395 16 C14 1.5376 -2.5482 -0.4854 C.ar 1 ****1 -0.0173 17 C15 1.4433 -2.8750 -1.8420 C.ar 1 ****1 -0.0506 18 C16 1.5426 -4.2086 -2.2502 C.ar 1 ****1 -0.0194 19 C17 1.7397 -5.2259 -1.3127 C.ar 1 ****1 0.1201 20 C18 1.8484 -4.8965 0.0392 C.ar 1 ****1 -0.0194 21 C19 1.7491 -3.5648 0.4513 C.ar 1 ****1 -0.0506 22 C20 -3.5588 -1.2817 0.6346 C.2 1 ****1 0.2443 23 O2 -3.5714 -2.4584 0.9512 O.2 1 ****1 -0.2702 24 O3 1.8076 -6.4908 -1.8311 O.3 1 ****1 -0.4951 25 C21 1.9762 -7.5471 -0.8918 C.3 1 ****1 0.0788 26 N2 -4.6795 -0.5672 0.2490 N.am 1 ****1 -0.3085 27 C22 -5.9996 -1.1659 0.1783 C.3 1 ****1 0.0234 28 C23 -7.0383 -0.1629 -0.3543 C.3 1 ****1 -0.0345 29 C24 -7.8818 0.2193 0.8543 C.3 1 ****1 -0.0513 30 C25 -7.9289 -1.0672 1.6576 C.3 1 ****1 -0.0513 31 C26 -6.5014 -1.5826 1.5694 C.3 1 ****1 -0.0345 32 H -3.1632 1.3612 1.0406 H 1 ****1 0.0626 33 H -1.0727 -2.2038 0.2630 H 1 ****1 0.0632 34 H -1.0900 2.6019 0.9506 H 1 ****1 0.0636 35 H 3.4263 -0.8940 -0.2683 H 1 ****1 0.0599 36 H 3.3702 1.6096 -1.4246 H 1 ****1 0.0294 37 H 4.5290 1.8002 -0.1890 H 1 ****1 0.0294 38 H 3.0419 3.9043 -0.9940 H 1 ****1 0.0359 39 H 3.4288 3.7892 0.6605 H 1 ****1 0.0359 40 H 2.5446 0.3724 2.5604 H 1 ****1 0.0254 41 H 3.1329 2.0014 2.3292 H 1 ****1 0.0254 42 H 4.1641 0.6396 1.9616 H 1 ****1 0.0254 43 H 1.3001 -2.1310 -2.5426 H 1 ****1 0.0625 44 H 1.4697 -4.4436 -3.2524 H 1 ****1 0.0654 45 H 2.0029 -5.6401 0.7380 H 1 ****1 0.0654 46 H 1.8323 -3.3302 1.4528 H 1 ****1 0.0625 47 H 2.0155 -8.4824 -1.4100 H 1 ****1 0.0660 48 H 1.1525 -7.5520 -0.2089 H 1 ****1 0.0660 49 H 2.8875 -7.4008 -0.3503 H 1 ****1 0.0660 50 H -4.5773 0.3833 0.0137 H 1 ****1 0.1493 51 H -5.9017 -2.0114 -0.4701 H 1 ****1 0.0498 52 H -7.6469 -0.6177 -1.1077 H 1 ****1 0.0283 53 H -6.5755 0.6904 -0.8045 H 1 ****1 0.0283 54 H -8.8637 0.5236 0.5574 H 1 ****1 0.0266 55 H -7.4814 1.0454 1.4040 H 1 ****1 0.0266 56 H -8.6162 -1.7645 1.2257 H 1 ****1 0.0266 57 H -8.2619 -0.9222 2.6640 H 1 ****1 0.0266 58 H -6.4814 -2.6477 1.6706 H 1 ****1 0.0283 59 H -5.8866 -1.1839 2.3491 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 27 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 @MOLECULE DC-LH-0000692 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3657 0.9276 1.9167 C.ar 1 ****1 -0.0478 2 C2 -1.4126 -0.4591 1.7442 C.ar 1 ****1 0.0374 3 C3 -0.3249 -1.1209 1.1550 C.ar 1 ****1 -0.0401 4 C4 0.8133 -0.4072 0.7407 C.ar 1 ****1 0.0046 5 C5 0.8555 0.9916 0.9411 C.ar 1 ****1 0.0449 6 C6 -0.2426 1.6478 1.5063 C.ar 1 ****1 -0.0389 7 C7 1.9353 -1.0864 0.0358 C.2 1 ****1 -0.0109 8 C8 3.0812 -0.3919 -0.1214 C.2 1 ****1 -0.0523 9 C9 3.2888 0.9976 0.4153 C.3 1 ****1 0.0589 10 N1 2.0224 1.6916 0.5629 N.am 1 ****1 -0.2614 11 C10 4.0406 1.9204 -0.5450 C.3 1 ****1 -0.0194 12 C11 3.5674 3.3128 -0.1362 C.3 1 ****1 0.0267 13 C12 2.1546 3.0666 0.3466 C.2 1 ****1 0.2206 14 O1 1.3295 3.9514 0.4873 O.2 1 ****1 -0.2752 15 C13 4.0269 0.9085 1.7669 C.3 1 ****1 -0.0395 16 C14 1.9242 -2.4593 -0.5107 C.ar 1 ****1 -0.0173 17 C15 1.5304 -2.6960 -1.8324 C.ar 1 ****1 -0.0506 18 C16 1.5531 -3.9948 -2.3516 C.ar 1 ****1 -0.0194 19 C17 1.9473 -5.0708 -1.5541 C.ar 1 ****1 0.1201 20 C18 2.3554 -4.8374 -0.2409 C.ar 1 ****1 -0.0194 21 C19 2.3440 -3.5372 0.2781 C.ar 1 ****1 -0.0506 22 C20 -2.5763 -1.2623 2.2211 C.2 1 ****1 0.2443 23 O2 -2.4260 -2.4381 2.5304 O.2 1 ****1 -0.2702 24 O3 1.9395 -6.2939 -2.1680 O.3 1 ****1 -0.4951 25 C21 1.7021 -7.4055 -1.3093 C.3 1 ****1 0.0788 26 N2 -3.7868 -0.6017 2.2820 N.am 1 ****1 -0.3085 27 C22 -5.0158 -1.2568 2.7196 C.3 1 ****1 0.0234 28 C23 -5.7280 -1.9574 1.5565 C.3 1 ****1 -0.0345 29 C24 -6.3036 -0.9636 0.5486 C.3 1 ****1 -0.0514 30 C25 -7.2223 0.0570 1.2151 C.3 1 ****1 -0.0529 31 C26 -6.5664 0.7485 2.4071 C.3 1 ****1 -0.0514 32 C27 -5.9508 -0.2446 3.3936 C.3 1 ****1 -0.0345 33 H -2.1634 1.4198 2.3484 H 1 ****1 0.0626 34 H -0.3607 -2.1439 1.0240 H 1 ****1 0.0632 35 H -0.2225 2.6733 1.6209 H 1 ****1 0.0636 36 H 3.8561 -0.8376 -0.6371 H 1 ****1 0.0599 37 H 3.7804 1.7101 -1.5614 H 1 ****1 0.0294 38 H 5.1031 1.8062 -0.4900 H 1 ****1 0.0294 39 H 3.5769 3.9823 -0.9709 H 1 ****1 0.0359 40 H 4.1914 3.7690 0.6036 H 1 ****1 0.0359 41 H 3.4880 0.2599 2.4255 H 1 ****1 0.0254 42 H 4.0931 1.8838 2.2020 H 1 ****1 0.0254 43 H 5.0116 0.5201 1.6106 H 1 ****1 0.0254 44 H 1.2224 -1.9100 -2.4261 H 1 ****1 0.0625 45 H 1.2760 -4.1589 -3.3320 H 1 ****1 0.0654 46 H 2.6663 -5.6248 0.3494 H 1 ****1 0.0654 47 H 2.6477 -3.3719 1.2505 H 1 ****1 0.0625 48 H 1.7159 -8.3086 -1.8829 H 1 ****1 0.0660 49 H 0.7470 -7.2958 -0.8396 H 1 ****1 0.0660 50 H 2.4652 -7.4470 -0.5603 H 1 ****1 0.0660 51 H -3.8226 0.3468 2.0206 H 1 ****1 0.1493 52 H -4.7482 -2.0080 3.4330 H 1 ****1 0.0498 53 H -6.5268 -2.5513 1.9492 H 1 ****1 0.0283 54 H -5.0073 -2.5619 1.0465 H 1 ****1 0.0283 55 H -6.8621 -1.5024 -0.1880 H 1 ****1 0.0266 56 H -5.4877 -0.4336 0.1032 H 1 ****1 0.0266 57 H -8.1041 -0.4457 1.5535 H 1 ****1 0.0265 58 H -7.4501 0.8096 0.4895 H 1 ****1 0.0265 59 H -7.3073 1.3263 2.9190 H 1 ****1 0.0266 60 H -5.7771 1.3656 2.0314 H 1 ****1 0.0266 61 H -6.7413 -0.7798 3.8768 H 1 ****1 0.0283 62 H -5.3651 0.3176 4.0905 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 32 27 1 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 @MOLECULE DC-LH-0000693 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9091 1.6343 0.7005 C.ar 1 ****1 -0.0478 2 C2 -2.0400 0.2415 0.7297 C.ar 1 ****1 0.0376 3 C3 -0.8888 -0.5404 0.5791 C.ar 1 ****1 -0.0401 4 C4 0.3496 0.0141 0.2558 C.ar 1 ****1 0.0046 5 C5 0.4694 1.4177 0.2333 C.ar 1 ****1 0.0449 6 C6 -0.6602 2.2188 0.4471 C.ar 1 ****1 -0.0389 7 C7 1.5023 -0.8637 -0.1019 C.2 1 ****1 -0.0109 8 C8 2.7192 -0.2833 -0.0601 C.2 1 ****1 -0.0523 9 C9 2.9324 1.1543 0.3419 C.3 1 ****1 0.0589 10 N1 1.7578 1.9574 0.0439 N.am 1 ****1 -0.2614 11 C10 4.0078 1.8681 -0.4767 C.3 1 ****1 -0.0194 12 C11 3.6046 3.3375 -0.3777 C.3 1 ****1 0.0267 13 C12 2.0928 3.2760 -0.2820 C.2 1 ****1 0.2206 14 O1 1.3685 4.2297 -0.4674 O.2 1 ****1 -0.2752 15 C13 3.2652 1.2108 1.8479 C.3 1 ****1 -0.0395 16 C14 1.4610 -2.3064 -0.4668 C.ar 1 ****1 -0.0173 17 C15 1.5843 -3.2819 0.5300 C.ar 1 ****1 -0.0506 18 C16 1.6189 -4.6459 0.2077 C.ar 1 ****1 -0.0194 19 C17 1.5637 -5.0629 -1.1206 C.ar 1 ****1 0.1201 20 C18 1.4104 -4.1015 -2.1222 C.ar 1 ****1 -0.0194 21 C19 1.3556 -2.7328 -1.7994 C.ar 1 ****1 -0.0506 22 C20 -3.3890 -0.3800 0.9418 C.2 1 ****1 0.2466 23 O2 -4.2155 0.2354 1.6137 O.2 1 ****1 -0.2700 24 O3 1.6095 -6.3704 -1.5281 O.3 1 ****1 -0.4951 25 C21 2.3398 -7.2532 -0.6752 C.3 1 ****1 0.0788 26 N2 -3.6765 -1.6153 0.3650 N.am 1 ****1 -0.2975 27 C22 -4.9543 -2.2797 0.5856 C.3 1 ****1 0.0150 28 C23 -4.7866 -3.6533 -0.0614 C.3 1 ****1 -0.0357 29 C24 -3.8204 -3.3808 -1.2045 C.3 1 ****1 -0.0357 30 C25 -2.8744 -2.3746 -0.5853 C.3 1 ****1 0.0150 31 H -2.7336 2.2325 0.8658 H 1 ****1 0.0626 32 H -0.9586 -1.5615 0.7117 H 1 ****1 0.0632 33 H -0.5721 3.2466 0.4178 H 1 ****1 0.0636 34 H 3.5432 -0.8498 -0.3152 H 1 ****1 0.0599 35 H 3.9994 1.5357 -1.4938 H 1 ****1 0.0294 36 H 4.9993 1.6803 -0.1209 H 1 ****1 0.0294 37 H 3.9122 3.8793 -1.2476 H 1 ****1 0.0359 38 H 4.0573 3.8421 0.4501 H 1 ****1 0.0359 39 H 2.5009 0.7062 2.4012 H 1 ****1 0.0254 40 H 3.3187 2.2319 2.1633 H 1 ****1 0.0254 41 H 4.2066 0.7335 2.0233 H 1 ****1 0.0254 42 H 1.6507 -2.9922 1.5183 H 1 ****1 0.0625 43 H 1.6860 -5.3476 0.9614 H 1 ****1 0.0654 44 H 1.3366 -4.3976 -3.1081 H 1 ****1 0.0654 45 H 1.2366 -2.0354 -2.5507 H 1 ****1 0.0625 46 H 2.3143 -8.2431 -1.0807 H 1 ****1 0.0660 47 H 1.8970 -7.2553 0.2989 H 1 ****1 0.0660 48 H 3.3550 -6.9226 -0.6048 H 1 ****1 0.0660 49 H -5.7490 -1.7361 0.1189 H 1 ****1 0.0465 50 H -5.2049 -2.3464 1.6237 H 1 ****1 0.0465 51 H -5.7217 -4.0217 -0.4285 H 1 ****1 0.0281 52 H -4.4326 -4.3987 0.6198 H 1 ****1 0.0281 53 H -4.3272 -2.9677 -2.0515 H 1 ****1 0.0281 54 H -3.3336 -4.2584 -1.5757 H 1 ****1 0.0281 55 H -2.4737 -1.7271 -1.3370 H 1 ****1 0.0465 56 H -2.0441 -2.8529 -0.1091 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 26 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @MOLECULE DC-LH-0000694 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2431 2.2334 0.8436 C.ar 1 ****1 -0.0478 2 C2 -1.5183 0.8758 0.6541 C.ar 1 ****1 0.0376 3 C3 -0.4615 -0.0012 0.3401 C.ar 1 ****1 -0.0401 4 C4 0.8630 0.4616 0.2379 C.ar 1 ****1 0.0046 5 C5 1.1042 1.8558 0.3789 C.ar 1 ****1 0.0449 6 C6 0.0451 2.7273 0.6398 C.ar 1 ****1 -0.0389 7 C7 1.9968 -0.4653 -0.0666 C.2 1 ****1 -0.0109 8 C8 3.2448 0.0343 0.0614 C.2 1 ****1 -0.0523 9 C9 3.5477 1.4374 0.5140 C.3 1 ****1 0.0589 10 N1 2.4266 2.3156 0.2315 N.am 1 ****1 -0.2614 11 C10 4.6667 2.0990 -0.2959 C.3 1 ****1 -0.0194 12 C11 4.3582 3.5894 -0.1911 C.3 1 ****1 0.0267 13 C12 2.8341 3.6273 -0.0736 C.2 1 ****1 0.2206 14 O1 2.1632 4.6199 -0.2585 O.2 1 ****1 -0.2752 15 C13 3.8980 1.4299 2.0173 C.3 1 ****1 -0.0395 16 C14 1.9001 -1.8864 -0.4913 C.ar 1 ****1 -0.0173 17 C15 1.9099 -2.9315 0.4427 C.ar 1 ****1 -0.0506 18 C16 1.8112 -4.2666 0.0188 C.ar 1 ****1 -0.0194 19 C17 1.7084 -4.5801 -1.3381 C.ar 1 ****1 0.1201 20 C18 1.7465 -3.5486 -2.2746 C.ar 1 ****1 -0.0194 21 C19 1.8389 -2.2122 -1.8532 C.ar 1 ****1 -0.0506 22 C20 -2.8823 0.3050 0.8783 C.2 1 ****1 0.2466 23 O2 -2.9388 -0.8212 1.3776 O.2 1 ****1 -0.2700 24 O3 1.6312 -5.9142 -1.6371 O.3 1 ****1 -0.4951 25 C21 0.9313 -6.2413 -2.8352 C.3 1 ****1 0.0788 26 N2 -4.0346 1.0344 0.5511 N.am 1 ****1 -0.2975 27 C22 -5.3414 0.4094 0.7841 C.3 1 ****1 0.0150 28 C23 -5.8990 -0.1733 -0.5189 C.3 1 ****1 -0.0371 29 C24 -5.8966 0.8595 -1.6506 C.3 1 ****1 -0.0502 30 C25 -4.5346 1.5349 -1.7851 C.3 1 ****1 -0.0371 31 C26 -4.0811 2.1014 -0.4468 C.3 1 ****1 0.0150 32 H -1.9977 2.8737 1.1361 H 1 ****1 0.0626 33 H -0.6626 -1.0010 0.1823 H 1 ****1 0.0632 34 H 0.2167 3.7441 0.6821 H 1 ****1 0.0636 35 H 4.0396 -0.5838 -0.1650 H 1 ****1 0.0599 36 H 4.6421 1.7753 -1.3154 H 1 ****1 0.0294 37 H 5.6424 1.8516 0.0669 H 1 ****1 0.0294 38 H 4.6881 4.1113 -1.0650 H 1 ****1 0.0359 39 H 4.8529 4.0620 0.6316 H 1 ****1 0.0359 40 H 3.1058 0.9645 2.5657 H 1 ****1 0.0254 41 H 4.0252 2.4359 2.3588 H 1 ****1 0.0254 42 H 4.8057 0.8841 2.1693 H 1 ****1 0.0254 43 H 1.9903 -2.7182 1.4492 H 1 ****1 0.0625 44 H 1.8145 -5.0252 0.7185 H 1 ****1 0.0654 45 H 1.7067 -3.7679 -3.2822 H 1 ****1 0.0654 46 H 1.8621 -1.4581 -2.5574 H 1 ****1 0.0625 47 H 0.9321 -7.3027 -2.9703 H 1 ****1 0.0660 48 H 1.4140 -5.7753 -3.6687 H 1 ****1 0.0660 49 H -0.0774 -5.8912 -2.7659 H 1 ****1 0.0660 50 H -6.0214 1.1451 1.1598 H 1 ****1 0.0464 51 H -5.2241 -0.3823 1.4942 H 1 ****1 0.0464 52 H -6.9039 -0.5000 -0.3502 H 1 ****1 0.0280 53 H -5.2735 -0.9903 -0.8125 H 1 ****1 0.0280 54 H -6.6358 1.6049 -1.4433 H 1 ****1 0.0266 55 H -6.1139 0.3541 -2.5683 H 1 ****1 0.0266 56 H -4.6056 2.3302 -2.4974 H 1 ****1 0.0280 57 H -3.8204 0.8078 -2.1109 H 1 ****1 0.0280 58 H -4.7697 2.8559 -0.1286 H 1 ****1 0.0464 59 H -3.1054 2.5270 -0.5553 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 26 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 @MOLECULE DC-LH-0000695 65 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1338 1.1700 -0.1825 C.ar 1 ****1 -0.0478 2 C2 -2.1493 -0.2237 -0.0580 C.ar 1 ****1 0.0376 3 C3 -0.9407 -0.8918 0.1832 C.ar 1 ****1 -0.0401 4 C4 0.2898 -0.2250 0.1074 C.ar 1 ****1 0.0046 5 C5 0.2962 1.1808 -0.0168 C.ar 1 ****1 0.0449 6 C6 -0.9184 1.8707 -0.1520 C.ar 1 ****1 -0.0389 7 C7 1.5643 -1.0013 0.0455 C.2 1 ****1 -0.0109 8 C8 2.7046 -0.2952 0.1831 C.2 1 ****1 -0.0523 9 C9 2.7367 1.1737 0.4732 C.3 1 ****1 0.0589 10 N1 1.5453 1.8503 -0.0146 N.am 1 ****1 -0.2614 11 C10 3.8421 1.9168 -0.2857 C.3 1 ****1 -0.0194 12 C11 3.3268 3.3484 -0.3339 C.3 1 ****1 0.0267 13 C12 1.8255 3.1702 -0.3903 C.2 1 ****1 0.2206 14 O1 1.0473 4.0568 -0.7242 O.2 1 ****1 -0.2752 15 C13 2.9041 1.3715 1.9951 C.3 1 ****1 -0.0395 16 C14 1.7247 -2.4595 -0.2016 C.ar 1 ****1 -0.0173 17 C15 1.8693 -2.9518 -1.5052 C.ar 1 ****1 -0.0506 18 C16 2.0842 -4.3182 -1.7400 C.ar 1 ****1 -0.0194 19 C17 2.1943 -5.2145 -0.6771 C.ar 1 ****1 0.1201 20 C18 2.0573 -4.7306 0.6256 C.ar 1 ****1 -0.0194 21 C19 1.8031 -3.3692 0.8617 C.ar 1 ****1 -0.0506 22 C20 -3.4522 -0.9594 -0.1819 C.2 1 ****1 0.2466 23 O2 -4.4493 -0.4247 0.3033 O.2 1 ****1 -0.2700 24 O3 2.4309 -6.5593 -0.7938 O.3 1 ****1 -0.4951 25 C21 2.5144 -7.0653 -2.1244 C.3 1 ****1 0.0788 26 N2 -3.5133 -2.1913 -0.8568 N.am 1 ****1 -0.2975 27 C22 -2.4134 -2.8206 -1.5809 C.3 1 ****1 0.0157 28 C23 -2.8055 -3.1608 -3.0072 C.3 1 ****1 -0.0242 29 C24 -4.0485 -4.0446 -3.0583 C.3 1 ****1 0.0593 30 C25 -5.1819 -3.4378 -2.2175 C.3 1 ****1 -0.0242 31 C26 -4.7450 -2.9850 -0.8186 C.3 1 ****1 0.0157 32 C27 -3.6937 -5.4753 -2.6788 C.2 1 ****1 0.3100 33 O4 -4.7957 -6.2733 -2.7432 O.3 1 ****1 -0.4677 34 O5 -2.5637 -5.8732 -2.4332 O.2 1 ****1 -0.2505 35 C28 -4.5176 -7.6554 -2.5141 C.3 1 ****1 0.0817 36 H -3.0207 1.6851 -0.2973 H 1 ****1 0.0626 37 H -0.9573 -1.8957 0.4217 H 1 ****1 0.0632 38 H -0.9177 2.8998 -0.2295 H 1 ****1 0.0636 39 H 3.6029 -0.7933 0.0832 H 1 ****1 0.0599 40 H 3.9648 1.5196 -1.2716 H 1 ****1 0.0294 41 H 4.8019 1.8311 0.1795 H 1 ****1 0.0294 42 H 3.6864 3.8571 -1.2038 H 1 ****1 0.0359 43 H 3.6495 3.9400 0.4973 H 1 ****1 0.0359 44 H 2.1263 0.8477 2.5105 H 1 ****1 0.0254 45 H 2.8466 2.4143 2.2277 H 1 ****1 0.0254 46 H 3.8553 0.9895 2.3019 H 1 ****1 0.0254 47 H 1.8170 -2.3003 -2.3039 H 1 ****1 0.0625 48 H 2.1617 -4.6637 -2.7093 H 1 ****1 0.0654 49 H 2.1435 -5.3798 1.4232 H 1 ****1 0.0654 50 H 1.6727 -3.0351 1.8294 H 1 ****1 0.0625 51 H 2.7002 -8.1186 -2.0945 H 1 ****1 0.0660 52 H 3.3132 -6.5768 -2.6423 H 1 ****1 0.0660 53 H 1.5924 -6.8801 -2.6349 H 1 ****1 0.0660 54 H -2.1336 -3.7203 -1.0737 H 1 ****1 0.0465 55 H -1.5963 -2.1306 -1.6140 H 1 ****1 0.0465 56 H -1.9939 -3.6773 -3.4756 H 1 ****1 0.0288 57 H -3.0261 -2.2470 -3.5183 H 1 ****1 0.0288 58 H -4.4224 -4.0860 -4.0600 H 1 ****1 0.0414 59 H -5.9512 -4.1734 -2.1084 H 1 ****1 0.0288 60 H -5.5188 -2.5642 -2.7353 H 1 ****1 0.0288 61 H -4.5793 -3.8504 -0.2117 H 1 ****1 0.0465 62 H -5.5213 -2.3701 -0.4134 H 1 ****1 0.0465 63 H -5.4256 -8.2177 -2.5799 H 1 ****1 0.0661 64 H -4.0927 -7.7770 -1.5396 H 1 ****1 0.0661 65 H -3.8261 -8.0070 -3.2511 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 29 32 1 35 30 31 1 36 31 26 1 37 32 33 1 38 32 34 2 39 33 35 1 40 1 36 1 41 3 37 1 42 6 38 1 43 8 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 15 46 1 51 17 47 1 52 18 48 1 53 20 49 1 54 21 50 1 55 25 51 1 56 25 52 1 57 25 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @MOLECULE DC-LH-0000696 57 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3193 1.1433 0.1329 C.ar 1 ****1 -0.0478 2 C2 -2.3851 -0.2455 0.0295 C.ar 1 ****1 0.0376 3 C3 -1.1915 -0.9860 0.0261 C.ar 1 ****1 -0.0401 4 C4 0.0619 -0.3440 0.0556 C.ar 1 ****1 0.0046 5 C5 0.1074 1.0662 0.0894 C.ar 1 ****1 0.0449 6 C6 -1.0850 1.7948 0.1197 C.ar 1 ****1 -0.0389 7 C7 1.3252 -1.1218 -0.0389 C.2 1 ****1 -0.0109 8 C8 2.4914 -0.4606 0.0995 C.2 1 ****1 -0.0523 9 C9 2.5797 0.9984 0.4385 C.3 1 ****1 0.0589 10 N1 1.3665 1.7055 0.0755 N.am 1 ****1 -0.2614 11 C10 3.6338 1.7584 -0.3670 C.3 1 ****1 -0.0194 12 C11 3.1345 3.1996 -0.3088 C.3 1 ****1 0.0267 13 C12 1.6305 3.0362 -0.2726 C.2 1 ****1 0.2206 14 O1 0.8521 3.9340 -0.5301 O.2 1 ****1 -0.2752 15 C13 2.8559 1.1222 1.9505 C.3 1 ****1 -0.0395 16 C14 1.4320 -2.5724 -0.2653 C.ar 1 ****1 -0.0173 17 C15 1.4490 -3.4628 0.8146 C.ar 1 ****1 -0.0506 18 C16 1.5366 -4.8385 0.5856 C.ar 1 ****1 -0.0194 19 C17 1.5952 -5.3322 -0.7196 C.ar 1 ****1 0.1201 20 C18 1.6145 -4.4398 -1.7926 C.ar 1 ****1 -0.0194 21 C19 1.5287 -3.0658 -1.5680 C.ar 1 ****1 -0.0506 22 C20 -3.6863 -0.9737 -0.0031 C.2 1 ****1 0.2468 23 O2 -3.7318 -2.0651 0.5649 O.2 1 ****1 -0.2700 24 O3 1.6662 -6.6938 -0.8425 O.3 1 ****1 -0.4951 25 C21 1.1331 -7.2157 -2.0573 C.3 1 ****1 0.0788 26 N2 -4.7991 -0.4257 -0.6462 N.am 1 ****1 -0.2932 27 C22 -6.0612 -1.1753 -0.6193 C.3 1 ****1 0.0385 28 C23 -6.3686 -1.7636 -2.0036 C.3 1 ****1 0.0635 29 O4 -6.3623 -0.7433 -3.0193 O.3 1 ****1 -0.3767 30 C24 -5.0925 -0.0758 -3.0623 C.3 1 ****1 0.0635 31 C25 -4.7783 0.5827 -1.7155 C.3 1 ****1 0.0385 32 H -3.1885 1.6930 0.2196 H 1 ****1 0.0626 33 H -1.2336 -2.0169 0.0016 H 1 ****1 0.0632 34 H -1.0523 2.8262 0.1325 H 1 ****1 0.0636 35 H 3.3699 -0.9853 -0.0347 H 1 ****1 0.0599 36 H 3.6749 1.4058 -1.3764 H 1 ****1 0.0294 37 H 4.6255 1.6392 0.0167 H 1 ****1 0.0294 38 H 3.4413 3.7484 -1.1746 H 1 ****1 0.0359 39 H 3.5200 3.7466 0.5262 H 1 ****1 0.0359 40 H 2.1082 0.5842 2.4949 H 1 ****1 0.0254 41 H 2.8310 2.1535 2.2344 H 1 ****1 0.0254 42 H 3.8203 0.7147 2.1714 H 1 ****1 0.0254 43 H 1.3968 -3.1031 1.7805 H 1 ****1 0.0625 44 H 1.5580 -5.4922 1.3839 H 1 ****1 0.0654 45 H 1.6927 -4.7983 -2.7572 H 1 ****1 0.0654 46 H 1.5366 -2.4123 -2.3666 H 1 ****1 0.0625 47 H 1.2327 -8.2811 -2.0618 H 1 ****1 0.0660 48 H 1.6681 -6.8040 -2.8875 H 1 ****1 0.0660 49 H 0.0985 -6.9538 -2.1343 H 1 ****1 0.0660 50 H -6.8550 -0.5176 -0.3324 H 1 ****1 0.0487 51 H -5.9723 -1.9763 0.0845 H 1 ****1 0.0487 52 H -7.3336 -2.2254 -1.9796 H 1 ****1 0.0575 53 H -5.6112 -2.4811 -2.2412 H 1 ****1 0.0575 54 H -5.1171 0.6761 -3.8232 H 1 ****1 0.0575 55 H -4.3325 -0.7978 -3.2767 H 1 ****1 0.0575 56 H -5.5117 1.3338 -1.5086 H 1 ****1 0.0487 57 H -3.8062 1.0275 -1.7601 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 26 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 @MOLECULE DC-LH-0000697 57 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3282 1.1248 0.0997 C.ar 1 ****1 -0.0478 2 C2 -2.4027 -0.2618 -0.0113 C.ar 1 ****1 0.0376 3 C3 -1.2048 -1.0038 0.0020 C.ar 1 ****1 -0.0401 4 C4 0.0540 -0.3662 0.0362 C.ar 1 ****1 0.0046 5 C5 0.0995 1.0424 0.0840 C.ar 1 ****1 0.0449 6 C6 -1.0913 1.7711 0.1117 C.ar 1 ****1 -0.0389 7 C7 1.3221 -1.1387 -0.0766 C.2 1 ****1 -0.0109 8 C8 2.4864 -0.4739 0.0720 C.2 1 ****1 -0.0523 9 C9 2.5738 0.9822 0.4308 C.3 1 ****1 0.0589 10 N1 1.3560 1.6876 0.0843 N.am 1 ****1 -0.2614 11 C10 3.6186 1.7579 -0.3724 C.3 1 ****1 -0.0194 12 C11 3.1127 3.1960 -0.2960 C.3 1 ****1 0.0267 13 C12 1.6100 3.0246 -0.2502 C.2 1 ****1 0.2206 14 O1 0.8277 3.9205 -0.4912 O.2 1 ****1 -0.2752 15 C13 2.8590 1.0937 1.9435 C.3 1 ****1 -0.0395 16 C14 1.4387 -2.5913 -0.2996 C.ar 1 ****1 -0.0173 17 C15 1.5282 -3.1202 -1.5912 C.ar 1 ****1 -0.0506 18 C16 1.6347 -4.5025 -1.7752 C.ar 1 ****1 -0.0194 19 C17 1.6390 -5.3635 -0.6752 C.ar 1 ****1 0.1201 20 C18 1.5884 -4.8330 0.6138 C.ar 1 ****1 -0.0194 21 C19 1.4850 -3.4539 0.8010 C.ar 1 ****1 -0.0506 22 C20 -3.7078 -0.9918 -0.0453 C.2 1 ****1 0.2467 23 O2 -3.7379 -2.0863 0.5205 O.2 1 ****1 -0.2700 24 O3 1.7334 -6.6995 -0.9586 O.3 1 ****1 -0.4951 25 C21 1.0947 -7.5557 -0.0139 C.3 1 ****1 0.0788 26 N2 -4.8441 -0.4602 -0.6776 N.am 1 ****1 -0.2960 27 C22 -6.0815 -1.2545 -0.6406 C.3 1 ****1 0.0240 28 C23 -6.3566 -2.0047 -1.9510 C.3 1 ****1 0.0096 29 S1 -6.4174 -0.9090 -3.4164 S.3 1 ****1 -0.1577 30 C24 -4.8786 0.0181 -3.1124 C.3 1 ****1 0.0096 31 C25 -4.8659 0.5965 -1.6998 C.3 1 ****1 0.0240 32 H -3.1956 1.6791 0.1738 H 1 ****1 0.0626 33 H -1.2487 -2.0348 -0.0138 H 1 ****1 0.0632 34 H -1.0563 2.8021 0.1413 H 1 ****1 0.0636 35 H 3.3663 -0.9947 -0.0686 H 1 ****1 0.0599 36 H 3.6556 1.4166 -1.3858 H 1 ****1 0.0294 37 H 4.6129 1.6402 0.0049 H 1 ****1 0.0294 38 H 3.4102 3.7549 -1.1586 H 1 ****1 0.0359 39 H 3.5018 3.7365 0.5415 H 1 ****1 0.0359 40 H 2.1184 0.5454 2.4874 H 1 ****1 0.0254 41 H 2.8287 2.1221 2.2373 H 1 ****1 0.0254 42 H 3.8275 0.6909 2.1544 H 1 ****1 0.0254 43 H 1.5157 -2.4903 -2.4086 H 1 ****1 0.0625 44 H 1.7106 -4.8887 -2.7292 H 1 ****1 0.0654 45 H 1.6275 -5.4619 1.4312 H 1 ****1 0.0654 46 H 1.4423 -3.0679 1.7572 H 1 ****1 0.0625 47 H 1.2193 -8.5749 -0.3149 H 1 ****1 0.0660 48 H 0.0515 -7.3220 0.0309 H 1 ****1 0.0660 49 H 1.5340 -7.4125 0.9512 H 1 ****1 0.0660 50 H -6.9026 -0.5964 -0.4465 H 1 ****1 0.0473 51 H -5.9655 -1.9892 0.1286 H 1 ****1 0.0473 52 H -7.2975 -2.5067 -1.8635 H 1 ****1 0.0392 53 H -5.5465 -2.6875 -2.1003 H 1 ****1 0.0392 54 H -4.8049 0.8176 -3.8198 H 1 ****1 0.0392 55 H -4.0489 -0.6493 -3.2178 H 1 ****1 0.0392 56 H -5.7430 1.1937 -1.5621 H 1 ****1 0.0473 57 H -3.9790 1.1848 -1.5892 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 26 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 @MOLECULE DC-LH-0000698 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6683 1.5837 0.7967 C.ar 1 ****1 -0.0478 2 C2 -1.6669 0.1950 0.6383 C.ar 1 ****1 0.0377 3 C3 -0.4606 -0.4718 0.3600 C.ar 1 ****1 -0.0401 4 C4 0.7456 0.2412 0.2428 C.ar 1 ****1 0.0046 5 C5 0.7314 1.6396 0.4577 C.ar 1 ****1 0.0449 6 C6 -0.4770 2.2985 0.7053 C.ar 1 ****1 -0.0389 7 C7 2.0097 -0.4283 -0.1848 C.2 1 ****1 -0.0109 8 C8 3.1527 0.2769 -0.0554 C.2 1 ****1 -0.0523 9 C9 3.2185 1.6530 0.5473 C.3 1 ****1 0.0589 10 N1 1.9518 2.3480 0.4080 N.am 1 ****1 -0.2614 11 C10 4.1650 2.6006 -0.1884 C.3 1 ****1 -0.0194 12 C11 3.6126 3.9817 0.1541 C.3 1 ****1 0.0267 13 C12 2.1251 3.7357 0.2856 C.2 1 ****1 0.2206 14 O1 1.2950 4.6197 0.2717 O.2 1 ****1 -0.2752 15 C13 3.6184 1.5258 2.0321 C.3 1 ****1 -0.0395 16 C14 2.1487 -1.7937 -0.7423 C.ar 1 ****1 -0.0173 17 C15 2.3690 -2.8823 0.1097 C.ar 1 ****1 -0.0506 18 C16 2.5116 -4.1766 -0.4053 C.ar 1 ****1 -0.0194 19 C17 2.4339 -4.4019 -1.7792 C.ar 1 ****1 0.1201 20 C18 2.2615 -3.3148 -2.6382 C.ar 1 ****1 -0.0194 21 C19 2.1132 -2.0183 -2.1248 C.ar 1 ****1 -0.0506 22 C20 -2.9236 -0.6040 0.7796 C.2 1 ****1 0.2483 23 O2 -2.8342 -1.7596 1.1682 O.2 1 ****1 -0.2699 24 O3 2.5559 -5.6288 -2.3757 O.3 1 ****1 -0.4951 25 C21 2.1077 -6.7312 -1.5888 C.3 1 ****1 0.0788 26 N2 -4.0839 0.0695 0.4345 N.am 1 ****1 -0.2815 27 C22 -5.4079 -0.4106 0.4701 C.ar 1 ****1 0.0337 28 C23 -5.7679 -1.6889 0.8938 C.ar 1 ****1 -0.0405 29 C24 -7.1112 -2.0787 0.8958 C.ar 1 ****1 -0.0600 30 C25 -8.1023 -1.1940 0.4752 C.ar 1 ****1 -0.0616 31 C26 -7.7528 0.0842 0.0506 C.ar 1 ****1 -0.0600 32 C27 -6.4119 0.4732 0.0481 C.ar 1 ****1 -0.0405 33 H -2.5539 2.0801 0.9818 H 1 ****1 0.0626 34 H -0.4605 -1.4968 0.2403 H 1 ****1 0.0632 35 H -0.4859 3.3239 0.8212 H 1 ****1 0.0636 36 H 4.0303 -0.1519 -0.3885 H 1 ****1 0.0599 37 H 4.1373 2.4273 -1.2439 H 1 ****1 0.0294 38 H 5.1887 2.4758 0.0969 H 1 ****1 0.0294 39 H 3.8181 4.6821 -0.6284 H 1 ****1 0.0359 40 H 4.0484 4.4012 1.0367 H 1 ****1 0.0359 41 H 2.9438 0.8590 2.5273 H 1 ****1 0.0254 42 H 3.5740 2.4884 2.4972 H 1 ****1 0.0254 43 H 4.6147 1.1417 2.1015 H 1 ****1 0.0254 44 H 2.4269 -2.7292 1.1286 H 1 ****1 0.0625 45 H 2.6753 -4.9685 0.2359 H 1 ****1 0.0654 46 H 2.2431 -3.4666 -3.6588 H 1 ****1 0.0654 47 H 1.9770 -1.2242 -2.7697 H 1 ****1 0.0625 48 H 2.2432 -7.6396 -2.1376 H 1 ****1 0.0660 49 H 1.0706 -6.6057 -1.3572 H 1 ****1 0.0660 50 H 2.6730 -6.7749 -0.6814 H 1 ****1 0.0660 51 H -3.9691 0.9975 0.1266 H 1 ****1 0.1551 52 H -5.0403 -2.3504 1.2071 H 1 ****1 0.0636 53 H -7.3698 -3.0269 1.2107 H 1 ****1 0.0618 54 H -9.0922 -1.4858 0.4786 H 1 ****1 0.0618 55 H -8.4831 0.7431 -0.2617 H 1 ****1 0.0618 56 H -6.1566 1.4219 -0.2679 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 27 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 32 56 1 @MOLECULE DC-LH-0000699 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2775 1.0333 0.7569 C.ar 1 ****1 -0.0478 2 C2 -2.3048 -0.3529 0.5955 C.ar 1 ****1 0.0377 3 C3 -1.1112 -1.0555 0.3581 C.ar 1 ****1 -0.0401 4 C4 0.1136 -0.3754 0.2579 C.ar 1 ****1 0.0046 5 C5 0.1190 1.0323 0.3951 C.ar 1 ****1 0.0449 6 C6 -1.0742 1.7206 0.6361 C.ar 1 ****1 -0.0389 7 C7 1.3784 -1.0963 -0.0572 C.2 1 ****1 -0.0109 8 C8 2.5298 -0.3992 0.0334 C.2 1 ****1 -0.0523 9 C9 2.6076 1.0389 0.4653 C.3 1 ****1 0.0589 10 N1 1.3427 1.7188 0.2725 N.am 1 ****1 -0.2614 11 C10 3.5444 1.8837 -0.3985 C.3 1 ****1 -0.0194 12 C11 3.0038 3.2985 -0.2217 C.3 1 ****1 0.0267 13 C12 1.5196 3.0736 -0.0274 C.2 1 ****1 0.2206 14 O1 0.6843 3.9523 -0.1470 O.2 1 ****1 -0.2752 15 C13 3.0311 1.0962 1.9475 C.3 1 ****1 -0.0395 16 C14 1.5152 -2.5259 -0.4102 C.ar 1 ****1 -0.0173 17 C15 1.7013 -3.4766 0.6003 C.ar 1 ****1 -0.0506 18 C16 1.8568 -4.8311 0.2862 C.ar 1 ****1 -0.0194 19 C17 1.8277 -5.2521 -1.0427 C.ar 1 ****1 0.1201 20 C18 1.6679 -4.3038 -2.0561 C.ar 1 ****1 -0.0194 21 C19 1.5058 -2.9478 -1.7445 C.ar 1 ****1 -0.0506 22 C20 -3.5835 -1.1081 0.6960 C.2 1 ****1 0.2483 23 O2 -3.5362 -2.2512 1.1363 O.2 1 ****1 -0.2699 24 O3 1.9985 -6.5450 -1.4585 O.3 1 ****1 -0.4951 25 C21 1.5561 -7.5474 -0.5470 C.3 1 ****1 0.0788 26 N2 -4.7091 -0.4308 0.2522 N.am 1 ****1 -0.2815 27 C22 -6.0361 -0.9077 0.2317 C.ar 1 ****1 0.0338 28 C23 -6.4003 -2.1824 0.6727 C.ar 1 ****1 -0.0378 29 C24 -7.7325 -2.5975 0.6242 C.ar 1 ****1 -0.0247 30 C25 -8.7027 -1.7366 0.1335 C.ar 1 ****1 0.1235 31 C26 -8.3652 -0.4654 -0.3123 C.ar 1 ****1 -0.0247 32 C27 -7.0310 -0.0493 -0.2627 C.ar 1 ****1 -0.0378 33 F1 -9.9796 -2.1370 0.0895 F 1 ****1 -0.2055 34 H -3.1480 1.5471 0.9653 H 1 ****1 0.0626 35 H -1.1348 -2.0822 0.2563 H 1 ****1 0.0632 36 H -1.0619 2.7487 0.7252 H 1 ****1 0.0636 37 H 3.4095 -0.8817 -0.2081 H 1 ****1 0.0599 38 H 3.4978 1.5808 -1.4236 H 1 ****1 0.0294 39 H 4.5724 1.7899 -0.1166 H 1 ****1 0.0294 40 H 3.1922 3.8936 -1.0908 H 1 ****1 0.0359 41 H 3.4603 3.8262 0.5895 H 1 ****1 0.0359 42 H 2.3632 0.4992 2.5326 H 1 ****1 0.0254 43 H 2.9964 2.1095 2.2895 H 1 ****1 0.0254 44 H 4.0275 0.7197 2.0486 H 1 ****1 0.0254 45 H 1.7241 -3.1753 1.5871 H 1 ****1 0.0625 46 H 1.9935 -5.5214 1.0411 H 1 ****1 0.0654 47 H 1.6692 -4.6051 -3.0432 H 1 ****1 0.0654 48 H 1.3792 -2.2577 -2.5012 H 1 ****1 0.0625 49 H 1.7346 -8.5152 -0.9670 H 1 ****1 0.0660 50 H 0.5090 -7.4257 -0.3637 H 1 ****1 0.0660 51 H 2.0927 -7.4538 0.3740 H 1 ****1 0.0660 52 H -4.5663 0.4829 -0.0855 H 1 ****1 0.1551 53 H -5.6781 -2.8229 1.0376 H 1 ****1 0.0637 54 H -7.9940 -3.5405 0.9520 H 1 ****1 0.0647 55 H -9.0937 0.1677 -0.6776 H 1 ****1 0.0647 56 H -6.7760 0.8951 -0.5916 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 28 53 1 58 29 54 1 59 31 55 1 60 32 56 1 @MOLECULE DC-LH-0000700 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3206 0.8501 0.8859 C.ar 1 ****1 -0.0478 2 C2 -2.3449 -0.5023 0.5407 C.ar 1 ****1 0.0377 3 C3 -1.1391 -1.1909 0.3192 C.ar 1 ****1 -0.0401 4 C4 0.0883 -0.5042 0.3080 C.ar 1 ****1 0.0046 5 C5 0.0739 0.8932 0.5105 C.ar 1 ****1 0.0449 6 C6 -1.1167 1.5485 0.8463 C.ar 1 ****1 -0.0389 7 C7 1.3698 -1.1955 -0.0192 C.2 1 ****1 -0.0109 8 C8 2.5045 -0.4658 0.0287 C.2 1 ****1 -0.0523 9 C9 2.5598 0.9739 0.4630 C.3 1 ****1 0.0589 10 N1 1.2703 1.6153 0.3248 N.am 1 ****1 -0.2614 11 C10 3.4544 1.8467 -0.4180 C.3 1 ****1 -0.0194 12 C11 2.8540 3.2420 -0.2635 C.3 1 ****1 0.0267 13 C12 1.3888 2.9564 -0.0390 C.2 1 ****1 0.2206 14 O1 0.5048 3.7942 -0.1868 O.2 1 ****1 -0.2752 15 C13 3.0138 1.0367 1.9346 C.3 1 ****1 -0.0395 16 C14 1.5471 -2.6409 -0.2811 C.ar 1 ****1 -0.0173 17 C15 1.5475 -3.1619 -1.5786 C.ar 1 ****1 -0.0506 18 C16 1.7044 -4.5395 -1.7825 C.ar 1 ****1 -0.0194 19 C17 1.8973 -5.4048 -0.7018 C.ar 1 ****1 0.1201 20 C18 1.9115 -4.8857 0.5914 C.ar 1 ****1 -0.0194 21 C19 1.7373 -3.5130 0.7994 C.ar 1 ****1 -0.0506 22 C20 -3.6421 -1.2147 0.3186 C.2 1 ****1 0.2483 23 O2 -3.6992 -2.4030 0.5911 O.2 1 ****1 -0.2699 24 O3 2.0129 -6.7311 -1.0189 O.3 1 ****1 -0.4951 25 C21 2.7419 -7.5309 -0.0927 C.3 1 ****1 0.0788 26 N2 -4.6400 -0.4331 -0.2543 N.am 1 ****1 -0.2815 27 C22 -5.9123 -0.8581 -0.7042 C.ar 1 ****1 0.0337 28 C23 -6.3544 -2.1755 -0.6382 C.ar 1 ****1 -0.0402 29 C24 -7.5803 -2.5492 -1.2017 C.ar 1 ****1 -0.0571 30 C25 -8.3977 -1.6050 -1.8294 C.ar 1 ****1 -0.0503 31 C26 -7.9924 -0.2673 -1.8347 C.ar 1 ****1 -0.0571 32 C27 -6.7569 0.1023 -1.2860 C.ar 1 ****1 -0.0402 33 C28 -9.6989 -2.0171 -2.4521 C.3 1 ****1 -0.0397 34 H -3.1897 1.3294 1.1688 H 1 ****1 0.0626 35 H -1.1549 -2.2109 0.1631 H 1 ****1 0.0632 36 H -1.1020 2.5567 1.0661 H 1 ****1 0.0636 37 H 3.3871 -0.9227 -0.2493 H 1 ****1 0.0599 38 H 3.4175 1.5252 -1.4379 H 1 ****1 0.0294 39 H 4.4859 1.8033 -0.1370 H 1 ****1 0.0294 40 H 3.0013 3.8245 -1.1489 H 1 ****1 0.0359 41 H 3.2998 3.8084 0.5273 H 1 ****1 0.0359 42 H 2.3751 0.4199 2.5316 H 1 ****1 0.0254 43 H 2.9597 2.0474 2.2817 H 1 ****1 0.0254 44 H 4.0219 0.6865 2.0120 H 1 ****1 0.0254 45 H 1.4320 -2.5311 -2.3871 H 1 ****1 0.0625 46 H 1.6773 -4.9195 -2.7416 H 1 ****1 0.0654 47 H 2.0508 -5.5150 1.3974 H 1 ****1 0.0654 48 H 1.7489 -3.1379 1.7607 H 1 ****1 0.0625 49 H 2.7685 -8.5429 -0.4391 H 1 ****1 0.0660 50 H 2.2641 -7.4937 0.8639 H 1 ****1 0.0660 51 H 3.7407 -7.1567 -0.0073 H 1 ****1 0.0660 52 H -4.4380 0.5248 -0.3586 H 1 ****1 0.1551 53 H -5.7718 -2.8858 -0.1681 H 1 ****1 0.0636 54 H -7.8843 -3.5342 -1.1531 H 1 ****1 0.0621 55 H -8.6070 0.4528 -2.2455 H 1 ****1 0.0621 56 H -6.4640 1.0916 -1.3095 H 1 ****1 0.0636 57 H -9.8263 -3.0741 -2.3455 H 1 ****1 0.0278 58 H -9.6938 -1.7614 -3.4911 H 1 ****1 0.0278 59 H -10.5045 -1.5097 -1.9639 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 28 53 1 58 29 54 1 59 31 55 1 60 32 56 1 61 33 57 1 62 33 58 1 63 33 59 1 @MOLECULE DC-LH-0000701 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2956 1.6947 1.5723 C.ar 1 ****1 -0.0478 2 C2 -1.4475 0.3278 1.3437 C.ar 1 ****1 0.0374 3 C3 -0.3966 -0.4105 0.7732 C.ar 1 ****1 -0.0401 4 C4 0.8072 0.2118 0.4135 C.ar 1 ****1 0.0046 5 C5 0.9670 1.5875 0.6957 C.ar 1 ****1 0.0449 6 C6 -0.0905 2.3206 1.2499 C.ar 1 ****1 -0.0389 7 C7 1.8714 -0.5312 -0.3241 C.2 1 ****1 -0.0109 8 C8 3.0819 0.0589 -0.4049 C.2 1 ****1 -0.0523 9 C9 3.4047 1.3708 0.2595 C.3 1 ****1 0.0589 10 N1 2.2124 2.1863 0.4131 N.am 1 ****1 -0.2614 11 C10 4.2942 2.2873 -0.5799 C.3 1 ****1 -0.0194 12 C11 3.9544 3.6804 -0.0556 C.3 1 ****1 0.0267 13 C12 2.5020 3.5501 0.3345 C.2 1 ****1 0.2206 14 O1 1.7681 4.5101 0.5261 O.2 1 ****1 -0.2752 15 C13 4.0539 1.0820 1.6292 C.3 1 ****1 -0.0395 16 C14 1.7390 -1.8627 -0.9617 C.ar 1 ****1 -0.0173 17 C15 2.0286 -3.0187 -0.2284 C.ar 1 ****1 -0.0506 18 C16 1.8884 -4.2872 -0.8040 C.ar 1 ****1 -0.0194 19 C17 1.4929 -4.4223 -2.1344 C.ar 1 ****1 0.1201 20 C18 1.2301 -3.2704 -2.8811 C.ar 1 ****1 -0.0194 21 C19 1.3451 -1.9981 -2.2990 C.ar 1 ****1 -0.0506 22 C20 -2.6992 -0.4013 1.7001 C.2 1 ****1 0.2444 23 O2 -2.6565 -1.5951 1.9439 O.2 1 ****1 -0.2702 24 O3 1.3411 -5.6111 -2.7983 O.3 1 ****1 -0.4951 25 C21 1.6144 -6.7908 -2.0456 C.3 1 ****1 0.0788 26 N2 -3.8644 0.3308 1.6942 N.am 1 ****1 -0.3072 27 C22 -5.1456 -0.3154 1.8826 C.3 1 ****1 0.0371 28 C23 -6.2562 0.7035 1.8540 C.ar 1 ****1 -0.0303 29 C24 -6.7243 1.2842 3.0411 C.ar 1 ****1 -0.0571 30 C25 -7.6843 2.2981 3.0041 C.ar 1 ****1 -0.0615 31 C26 -8.1893 2.7387 1.7822 C.ar 1 ****1 -0.0617 32 C27 -7.7395 2.1623 0.5960 C.ar 1 ****1 -0.0615 33 C28 -6.7763 1.1518 0.6303 C.ar 1 ****1 -0.0571 34 H -2.0711 2.2414 1.9783 H 1 ****1 0.0626 35 H -0.5124 -1.4240 0.6171 H 1 ****1 0.0632 36 H 0.0226 3.3320 1.4212 H 1 ****1 0.0636 37 H 3.8223 -0.4117 -0.9483 H 1 ****1 0.0599 38 H 4.0599 2.2014 -1.6204 H 1 ****1 0.0294 39 H 5.3346 2.0510 -0.4988 H 1 ****1 0.0294 40 H 4.0833 4.4204 -0.8177 H 1 ****1 0.0359 41 H 4.5824 3.9920 0.7528 H 1 ****1 0.0359 42 H 3.4148 0.4398 2.1985 H 1 ****1 0.0254 43 H 4.1971 2.0016 2.1571 H 1 ****1 0.0254 44 H 4.9999 0.6042 1.4820 H 1 ****1 0.0254 45 H 2.3495 -2.9353 0.7488 H 1 ****1 0.0625 46 H 2.0794 -5.1293 -0.2390 H 1 ****1 0.0654 47 H 0.9486 -3.3560 -3.8702 H 1 ****1 0.0654 48 H 1.1380 -1.1571 -2.8601 H 1 ****1 0.0625 49 H 1.4633 -7.6511 -2.6635 H 1 ****1 0.0660 50 H 0.9565 -6.8367 -1.2030 H 1 ****1 0.0660 51 H 2.6287 -6.7697 -1.7053 H 1 ****1 0.0660 52 H -3.8260 1.3054 1.5602 H 1 ****1 0.1493 53 H -5.1518 -0.8175 2.8275 H 1 ****1 0.0512 54 H -5.2994 -1.0193 1.0916 H 1 ****1 0.0512 55 H -6.3567 0.9600 3.9493 H 1 ****1 0.0621 56 H -8.0202 2.7216 3.8832 H 1 ****1 0.0618 57 H -8.8954 3.4908 1.7560 H 1 ****1 0.0618 58 H -8.1185 2.4826 -0.3089 H 1 ****1 0.0618 59 H -6.4443 0.7312 -0.2516 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 33 ar 37 33 28 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 33 59 1 @MOLECULE DC-LH-0000702 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1944 1.5197 0.6800 C.ar 1 ****1 -0.0478 2 C2 -1.0981 0.1412 0.4685 C.ar 1 ****1 0.0374 3 C3 0.1411 -0.4214 0.1260 C.ar 1 ****1 -0.0401 4 C4 1.2713 0.3933 -0.0571 C.ar 1 ****1 0.0046 5 C5 1.1758 1.7754 0.2231 C.ar 1 ****1 0.0449 6 C6 -0.0626 2.3331 0.5655 C.ar 1 ****1 -0.0389 7 C7 2.5320 -0.1631 -0.6359 C.2 1 ****1 -0.0109 8 C8 3.6416 0.5934 -0.5028 C.2 1 ****1 -0.0523 9 C9 3.6582 1.9091 0.2346 C.3 1 ****1 0.0589 10 N1 2.3563 2.5568 0.1619 N.am 1 ****1 -0.2614 11 C10 4.5620 2.9608 -0.4102 C.3 1 ****1 -0.0194 12 C11 3.9435 4.2797 0.0388 C.3 1 ****1 0.0267 13 C12 2.4714 3.9454 0.1471 C.2 1 ****1 0.2206 14 O1 1.5892 4.7998 0.2046 O.2 1 ****1 -0.2752 15 C13 4.0743 1.6614 1.6994 C.3 1 ****1 -0.0395 16 C14 2.6606 -1.4333 -1.3958 C.ar 1 ****1 -0.0173 17 C15 2.4646 -1.4650 -2.7838 C.ar 1 ****1 -0.0506 18 C16 2.5575 -2.6735 -3.4919 C.ar 1 ****1 -0.0194 19 C17 2.8461 -3.8663 -2.8272 C.ar 1 ****1 0.1201 20 C18 3.0885 -3.8334 -1.4546 C.ar 1 ****1 -0.0194 21 C19 2.9862 -2.6283 -0.7427 C.ar 1 ****1 -0.0506 22 C20 -2.3284 -0.6916 0.6168 C.2 1 ****1 0.2444 23 O2 -3.2359 -0.3306 1.3585 O.2 1 ****1 -0.2702 24 O3 2.8999 -4.9907 -3.6073 O.3 1 ****1 -0.4951 25 C21 2.5880 -6.2139 -2.9434 C.3 1 ****1 0.0788 26 N2 -2.3775 -1.8413 -0.1390 N.am 1 ****1 -0.3072 27 C22 -3.5375 -2.7102 -0.1463 C.3 1 ****1 0.0385 28 C23 -3.1444 -4.1369 -0.4502 C.ar 1 ****1 -0.0120 29 C24 -2.5822 -4.5270 -1.6776 C.ar 1 ****1 0.0456 30 C25 -2.1884 -5.8517 -1.8960 C.ar 1 ****1 -0.0431 31 C26 -2.3637 -6.8096 -0.8991 C.ar 1 ****1 -0.0604 32 C27 -2.9395 -6.4457 0.3146 C.ar 1 ****1 -0.0614 33 C28 -3.3261 -5.1215 0.5382 C.ar 1 ****1 -0.0557 34 Cl1 -2.3345 -3.4006 -2.9658 Cl 1 ****1 -0.0832 35 H -2.1057 1.9393 0.9218 H 1 ****1 0.0626 36 H 0.2232 -1.4433 0.0075 H 1 ****1 0.0632 37 H -0.1402 3.3483 0.7341 H 1 ****1 0.0636 38 H 4.5203 0.2557 -0.9257 H 1 ****1 0.0599 39 H 4.5491 2.8752 -1.4767 H 1 ****1 0.0294 40 H 5.5884 2.8618 -0.1247 H 1 ****1 0.0294 41 H 4.1109 5.0493 -0.6854 H 1 ****1 0.0359 42 H 4.3598 4.6517 0.9516 H 1 ****1 0.0359 43 H 3.4317 0.9239 2.1330 H 1 ****1 0.0254 44 H 3.9938 2.5740 2.2522 H 1 ****1 0.0254 45 H 5.0861 1.3146 1.7290 H 1 ****1 0.0254 46 H 2.2501 -0.5915 -3.2897 H 1 ****1 0.0625 47 H 2.4111 -2.6800 -4.5135 H 1 ****1 0.0654 48 H 3.3448 -4.7013 -0.9586 H 1 ****1 0.0654 49 H 3.1533 -2.6228 0.2756 H 1 ****1 0.0625 50 H 2.6590 -7.0248 -3.6379 H 1 ****1 0.0660 51 H 1.5928 -6.1644 -2.5535 H 1 ****1 0.0660 52 H 3.2781 -6.3701 -2.1408 H 1 ****1 0.0660 53 H -1.5993 -2.0811 -0.6923 H 1 ****1 0.1493 54 H -4.2245 -2.3702 -0.8929 H 1 ****1 0.0512 55 H -3.9912 -2.6809 0.8223 H 1 ****1 0.0512 56 H -1.7666 -6.1204 -2.7987 H 1 ****1 0.0632 57 H -2.0676 -7.7850 -1.0603 H 1 ****1 0.0618 58 H -3.0812 -7.1550 1.0507 H 1 ****1 0.0618 59 H -3.7513 -4.8620 1.4420 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 29 ar 33 29 30 ar 34 29 34 1 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 33 59 1 @MOLECULE DC-LH-0000703 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3961 1.2498 1.0941 C.ar 1 ****1 -0.0478 2 C2 -1.3205 -0.1325 0.8993 C.ar 1 ****1 0.0374 3 C3 -0.0870 -0.7201 0.5834 C.ar 1 ****1 -0.0401 4 C4 1.0619 0.0761 0.4139 C.ar 1 ****1 0.0046 5 C5 0.9658 1.4754 0.5971 C.ar 1 ****1 0.0449 6 C6 -0.2630 2.0504 0.9333 C.ar 1 ****1 -0.0389 7 C7 2.3490 -0.5207 -0.0451 C.2 1 ****1 -0.0109 8 C8 3.4525 0.2519 0.0251 C.2 1 ****1 -0.0523 9 C9 3.4448 1.6521 0.5776 C.3 1 ****1 0.0589 10 N1 2.1325 2.2547 0.4306 N.am 1 ****1 -0.2614 11 C10 4.3300 2.6183 -0.2110 C.3 1 ****1 -0.0194 12 C11 3.6764 3.9750 0.0302 C.3 1 ****1 0.0267 13 C12 2.2095 3.6302 0.1924 C.2 1 ****1 0.2206 14 O1 1.3142 4.4472 0.1066 O.2 1 ****1 -0.2752 15 C13 3.8584 1.6166 2.0620 C.3 1 ****1 -0.0395 16 C14 2.5246 -1.8830 -0.5888 C.ar 1 ****1 -0.0173 17 C15 2.3900 -2.1248 -1.9606 C.ar 1 ****1 -0.0506 18 C16 2.5197 -3.4245 -2.4625 C.ar 1 ****1 -0.0194 19 C17 2.7778 -4.4944 -1.6031 C.ar 1 ****1 0.1201 20 C18 2.9508 -4.2499 -0.2407 C.ar 1 ****1 -0.0194 21 C19 2.8217 -2.9512 0.2647 C.ar 1 ****1 -0.0506 22 C20 -2.5706 -0.9317 1.0504 C.2 1 ****1 0.2444 23 O2 -3.4584 -0.5448 1.8022 O.2 1 ****1 -0.2702 24 O3 2.8804 -5.7217 -2.1999 O.3 1 ****1 -0.4951 25 C21 2.5439 -6.8353 -1.3772 C.3 1 ****1 0.0788 26 N2 -2.6708 -2.0731 0.2847 N.am 1 ****1 -0.3071 27 C22 -3.8756 -2.8799 0.2981 C.3 1 ****1 0.0399 28 C23 -3.5740 -4.3262 0.0137 C.ar 1 ****1 0.0048 29 C24 -3.0327 -4.7135 -1.2153 C.ar 1 ****1 0.1281 30 C25 -2.7240 -6.0436 -1.4887 C.ar 1 ****1 -0.0261 31 C26 -2.9616 -7.0195 -0.5233 C.ar 1 ****1 -0.0590 32 C27 -3.5139 -6.6578 0.7055 C.ar 1 ****1 -0.0613 33 C28 -3.8215 -5.3197 0.9729 C.ar 1 ****1 -0.0543 34 F1 -2.7832 -3.7874 -2.1529 F 1 ****1 -0.2051 35 H -2.2953 1.6816 1.3585 H 1 ****1 0.0626 36 H -0.0208 -1.7442 0.4744 H 1 ****1 0.0632 37 H -0.3333 3.0717 1.0634 H 1 ****1 0.0636 38 H 4.3457 -0.1360 -0.3167 H 1 ****1 0.0599 39 H 4.3304 2.3735 -1.2526 H 1 ****1 0.0294 40 H 5.3551 2.5887 0.0942 H 1 ****1 0.0294 41 H 3.8271 4.6270 -0.8047 H 1 ****1 0.0359 42 H 4.0817 4.4911 0.8754 H 1 ****1 0.0359 43 H 3.2262 0.9352 2.5922 H 1 ****1 0.0254 44 H 3.7603 2.5953 2.4831 H 1 ****1 0.0254 45 H 4.8756 1.2945 2.1412 H 1 ****1 0.0254 46 H 2.1943 -1.3420 -2.6041 H 1 ****1 0.0625 47 H 2.4238 -3.5937 -3.4760 H 1 ****1 0.0654 48 H 3.1748 -5.0297 0.3971 H 1 ****1 0.0654 49 H 2.9465 -2.7801 1.2747 H 1 ****1 0.0625 50 H 2.6574 -7.7398 -1.9374 H 1 ****1 0.0660 51 H 1.5293 -6.7434 -1.0499 H 1 ****1 0.0660 52 H 3.1923 -6.8590 -0.5264 H 1 ****1 0.0660 53 H -1.9120 -2.3452 -0.2805 H 1 ****1 0.1493 54 H -4.5486 -2.5119 -0.4479 H 1 ****1 0.0513 55 H -4.3132 -2.8135 1.2722 H 1 ****1 0.0513 56 H -2.3211 -6.3052 -2.4021 H 1 ****1 0.0646 57 H -2.7300 -8.0064 -0.7165 H 1 ****1 0.0618 58 H -3.6962 -7.3800 1.4198 H 1 ****1 0.0618 59 H -4.2337 -5.0613 1.8830 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 29 ar 33 29 30 ar 34 29 34 1 35 30 31 ar 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 33 59 1 @MOLECULE DC-LH-0000704 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3687 1.3945 0.6868 C.ar 1 ****1 -0.0478 2 C2 -1.3192 0.0383 1.0270 C.ar 1 ****1 0.0374 3 C3 -0.0895 -0.6302 1.0021 C.ar 1 ****1 -0.0401 4 C4 1.0886 0.0506 0.6576 C.ar 1 ****1 0.0046 5 C5 1.0361 1.4343 0.3706 C.ar 1 ****1 0.0449 6 C6 -0.1999 2.0858 0.3498 C.ar 1 ****1 -0.0389 7 C7 2.3717 -0.6888 0.5173 C.2 1 ****1 -0.0109 8 C8 3.5026 0.0413 0.4602 C.2 1 ****1 -0.0523 9 C9 3.5086 1.5375 0.6026 C.3 1 ****1 0.0589 10 N1 2.2555 2.1081 0.1328 N.am 1 ****1 -0.2614 11 C10 4.5273 2.2344 -0.2990 C.3 1 ****1 -0.0194 12 C11 3.9360 3.6298 -0.4756 C.3 1 ****1 0.0267 13 C12 2.4399 3.3812 -0.4164 C.2 1 ****1 0.2206 14 O1 1.6112 4.1831 -0.7942 O.2 1 ****1 -0.2752 15 C13 3.7532 1.8901 2.0835 C.3 1 ****1 -0.0395 16 C14 2.5148 -2.1498 0.3722 C.ar 1 ****1 -0.0173 17 C15 2.7083 -2.9744 1.4854 C.ar 1 ****1 -0.0506 18 C16 2.8209 -4.3593 1.3205 C.ar 1 ****1 -0.0194 19 C17 2.7680 -4.9288 0.0457 C.ar 1 ****1 0.1201 20 C18 2.5743 -4.1060 -1.0638 C.ar 1 ****1 -0.0194 21 C19 2.4473 -2.7240 -0.9014 C.ar 1 ****1 -0.0506 22 C20 -2.5867 -0.6451 1.4183 C.2 1 ****1 0.2444 23 O2 -3.5167 0.0034 1.8847 O.2 1 ****1 -0.2702 24 O3 2.8801 -6.2922 -0.0000 O.3 1 ****1 -0.4951 25 C21 3.3584 -6.8279 -1.2305 C.3 1 ****1 0.0788 26 N2 -2.6389 -2.0042 1.2163 N.am 1 ****1 -0.3072 27 C22 -3.8187 -2.7836 1.5208 C.3 1 ****1 0.0371 28 C23 -3.4433 -4.2167 1.8008 C.ar 1 ****1 -0.0301 29 C24 -2.8106 -5.0022 0.8219 C.ar 1 ****1 -0.0542 30 C25 -2.4239 -6.3212 1.0943 C.ar 1 ****1 -0.0501 31 C26 -2.7095 -6.8677 2.3496 C.ar 1 ****1 -0.0588 32 C27 -3.3441 -6.0996 3.3258 C.ar 1 ****1 -0.0612 33 C28 -3.7061 -4.7807 3.0547 C.ar 1 ****1 -0.0571 34 C29 -1.7644 -7.1484 0.0308 C.3 1 ****1 -0.0397 35 H -2.2746 1.8889 0.6845 H 1 ****1 0.0626 36 H -0.0487 -1.6337 1.2394 H 1 ****1 0.0632 37 H -0.2509 3.0818 0.0846 H 1 ****1 0.0636 38 H 4.4002 -0.4461 0.3128 H 1 ****1 0.0599 39 H 4.6144 1.7323 -1.2399 H 1 ****1 0.0294 40 H 5.5150 2.2452 0.1124 H 1 ****1 0.0294 41 H 4.2183 4.0499 -1.4183 H 1 ****1 0.0359 42 H 4.2756 4.3263 0.2623 H 1 ****1 0.0359 43 H 3.0291 1.3914 2.6932 H 1 ****1 0.0254 44 H 3.6646 2.9480 2.2176 H 1 ****1 0.0254 45 H 4.7358 1.5757 2.3674 H 1 ****1 0.0254 46 H 2.7682 -2.5610 2.4291 H 1 ****1 0.0625 47 H 2.9440 -4.9649 2.1470 H 1 ****1 0.0654 48 H 2.5245 -4.5194 -2.0081 H 1 ****1 0.0654 49 H 2.3028 -2.1224 -1.7274 H 1 ****1 0.0625 50 H 3.4080 -7.8944 -1.1598 H 1 ****1 0.0660 51 H 4.3339 -6.4382 -1.4340 H 1 ****1 0.0660 52 H 2.6925 -6.5535 -2.0218 H 1 ****1 0.0660 53 H -1.8470 -2.4620 0.8523 H 1 ****1 0.1493 54 H -4.4881 -2.7508 0.6867 H 1 ****1 0.0512 55 H -4.2921 -2.3727 2.3880 H 1 ****1 0.0512 56 H -2.6280 -4.6015 -0.1114 H 1 ****1 0.0623 57 H -2.4492 -7.8450 2.5548 H 1 ****1 0.0620 58 H -3.5462 -6.5088 4.2514 H 1 ****1 0.0618 59 H -4.1709 -4.2166 3.7833 H 1 ****1 0.0621 60 H -1.6315 -6.5563 -0.8505 H 1 ****1 0.0278 61 H -2.3802 -7.9934 -0.1969 H 1 ****1 0.0278 62 H -0.8113 -7.4857 0.3810 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 34 1 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 31 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 34 61 1 66 34 62 1 @MOLECULE DC-LH-0000705 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3033 1.9967 -0.4072 C.ar 1 ****1 -0.0478 2 C2 -1.4613 0.6094 -0.4524 C.ar 1 ****1 0.0374 3 C3 -0.3260 -0.2171 -0.5683 C.ar 1 ****1 -0.0401 4 C4 0.9690 0.3264 -0.6050 C.ar 1 ****1 0.0046 5 C5 1.1091 1.7312 -0.5485 C.ar 1 ****1 0.0449 6 C6 -0.0226 2.5540 -0.4772 C.ar 1 ****1 -0.0389 7 C7 2.1848 -0.5361 -0.7259 C.2 1 ****1 -0.0109 8 C8 3.3743 0.0382 -0.4454 C.2 1 ****1 -0.0523 9 C9 3.5168 1.4735 -0.0144 C.3 1 ****1 0.0589 10 N1 2.4128 2.2684 -0.5217 N.am 1 ****1 -0.2614 11 C10 4.7247 2.1826 -0.6269 C.3 1 ****1 -0.0194 12 C11 4.3010 3.6496 -0.6443 C.3 1 ****1 0.0267 13 C12 2.8058 3.5696 -0.8207 C.2 1 ****1 0.2206 14 O1 2.1129 4.5222 -1.1735 O.2 1 ****1 -0.2752 15 C13 3.5654 1.5424 1.5261 C.3 1 ****1 -0.0395 16 C14 2.2219 -1.9806 -1.0460 C.ar 1 ****1 -0.0173 17 C15 2.1111 -2.9222 -0.0172 C.ar 1 ****1 -0.0506 18 C16 2.1348 -4.2926 -0.2962 C.ar 1 ****1 -0.0194 19 C17 2.3010 -4.7466 -1.6044 C.ar 1 ****1 0.1201 20 C18 2.4487 -3.8108 -2.6320 C.ar 1 ****1 -0.0194 21 C19 2.4055 -2.4354 -2.3577 C.ar 1 ****1 -0.0506 22 C20 -2.7985 -0.0416 -0.2969 C.2 1 ****1 0.2444 23 O2 -2.8694 -1.1576 0.2029 O.2 1 ****1 -0.2702 24 O3 2.3373 -6.0620 -1.9857 O.3 1 ****1 -0.4951 25 C21 2.1871 -7.0197 -0.9403 C.3 1 ****1 0.0788 26 N2 -3.9050 0.6576 -0.7414 N.am 1 ****1 -0.3072 27 C22 -5.2321 0.0747 -0.6634 C.3 1 ****1 0.0372 28 C23 -6.2867 0.9999 -1.2243 C.ar 1 ****1 -0.0289 29 C24 -6.8939 1.9672 -0.4078 C.ar 1 ****1 -0.0387 30 C25 -7.8396 2.8489 -0.9379 C.ar 1 ****1 0.0413 31 C26 -8.1964 2.7825 -2.2824 C.ar 1 ****1 -0.0434 32 C27 -7.6038 1.8240 -3.1032 C.ar 1 ****1 -0.0601 33 C28 -6.6541 0.9398 -2.5785 C.ar 1 ****1 -0.0570 34 Cl1 -8.5516 4.0474 0.0722 Cl 1 ****1 -0.0835 35 H -2.1297 2.6089 -0.3223 H 1 ****1 0.0626 36 H -0.4480 -1.2402 -0.6273 H 1 ****1 0.0632 37 H 0.0898 3.5799 -0.4764 H 1 ****1 0.0636 38 H 4.2280 -0.5353 -0.5307 H 1 ****1 0.0599 39 H 4.9156 1.8272 -1.6180 H 1 ****1 0.0294 40 H 5.6294 2.0151 -0.0807 H 1 ****1 0.0294 41 H 4.7568 4.1718 -1.4595 H 1 ****1 0.0359 42 H 4.5935 4.1831 0.2359 H 1 ****1 0.0359 43 H 2.7122 1.0408 1.9327 H 1 ****1 0.0254 44 H 3.5595 2.5660 1.8378 H 1 ****1 0.0254 45 H 4.4584 1.0681 1.8763 H 1 ****1 0.0254 46 H 2.0107 -2.6020 0.9587 H 1 ****1 0.0625 47 H 2.0285 -4.9733 0.4722 H 1 ****1 0.0654 48 H 2.5910 -4.1344 -3.6015 H 1 ****1 0.0654 49 H 2.5095 -1.7553 -3.1268 H 1 ****1 0.0625 50 H 2.2310 -8.0065 -1.3516 H 1 ****1 0.0660 51 H 1.2428 -6.8760 -0.4579 H 1 ****1 0.0660 52 H 2.9747 -6.8952 -0.2268 H 1 ****1 0.0660 53 H -3.7916 1.5612 -1.1153 H 1 ****1 0.1493 54 H -5.4607 -0.1295 0.3618 H 1 ****1 0.0512 55 H -5.2350 -0.8234 -1.2451 H 1 ****1 0.0512 56 H -6.6401 2.0274 0.5907 H 1 ****1 0.0635 57 H -8.8940 3.4379 -2.6682 H 1 ****1 0.0632 58 H -7.8659 1.7663 -4.0997 H 1 ****1 0.0618 59 H -6.2186 0.2353 -3.1941 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 34 1 36 31 32 ar 37 32 33 ar 38 33 28 ar 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 31 57 1 62 32 58 1 63 33 59 1 @MOLECULE DC-LH-0000706 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9660 1.1411 0.9926 C.ar 1 ****1 -0.0478 2 C2 -2.0432 -0.2488 0.8740 C.ar 1 ****1 0.0374 3 C3 -0.8807 -0.9890 0.6220 C.ar 1 ****1 -0.0401 4 C4 0.3682 -0.3488 0.5046 C.ar 1 ****1 0.0046 5 C5 0.4363 1.0625 0.6332 C.ar 1 ****1 0.0449 6 C6 -0.7354 1.7877 0.8731 C.ar 1 ****1 -0.0389 7 C7 1.5868 -1.1218 0.1471 C.2 1 ****1 -0.0109 8 C8 2.7681 -0.4739 0.1592 C.2 1 ****1 -0.0523 9 C9 2.9319 0.9579 0.5772 C.3 1 ****1 0.0589 10 N1 1.6861 1.6960 0.4730 N.am 1 ****1 -0.2614 11 C10 3.8534 1.7587 -0.3506 C.3 1 ****1 -0.0194 12 C11 3.3995 3.1956 -0.1277 C.3 1 ****1 0.0267 13 C12 1.9127 3.0446 0.1604 C.2 1 ****1 0.2206 14 O1 1.1211 3.9655 0.0959 O.2 1 ****1 -0.2752 15 C13 3.4634 0.9870 2.0220 C.3 1 ****1 -0.0395 16 C14 1.6439 -2.5416 -0.2553 C.ar 1 ****1 -0.0173 17 C15 1.5036 -2.8831 -1.6047 C.ar 1 ****1 -0.0506 18 C16 1.6025 -4.2164 -2.0139 C.ar 1 ****1 -0.0194 19 C17 1.8325 -5.2225 -1.0759 C.ar 1 ****1 0.1201 20 C18 2.0006 -4.8821 0.2683 C.ar 1 ****1 -0.0194 21 C19 1.8995 -3.5493 0.6819 C.ar 1 ****1 -0.0506 22 C20 -3.3875 -0.8863 0.9538 C.2 1 ****1 0.2444 23 O2 -4.3824 -0.2763 0.6024 O.2 1 ****1 -0.2702 24 O3 1.9727 -6.5507 -1.3729 O.3 1 ****1 -0.4951 25 C21 1.2436 -7.0061 -2.5095 C.3 1 ****1 0.0788 26 N2 -3.4245 -2.1685 1.4654 N.am 1 ****1 -0.3072 27 C22 -4.6877 -2.8561 1.6027 C.3 1 ****1 0.0371 28 C23 -4.4987 -4.2519 2.1390 C.ar 1 ****1 -0.0301 29 C24 -4.5124 -4.4889 3.5231 C.ar 1 ****1 -0.0544 30 C25 -4.3415 -5.7823 4.0207 C.ar 1 ****1 -0.0261 31 C26 -4.1482 -6.8373 3.1374 C.ar 1 ****1 0.1234 32 C27 -4.1156 -6.6231 1.7650 C.ar 1 ****1 -0.0261 33 C28 -4.2854 -5.3302 1.2647 C.ar 1 ****1 -0.0544 34 F1 -3.9922 -8.0786 3.6163 F 1 ****1 -0.2055 35 H -2.8213 1.6910 1.1691 H 1 ****1 0.0626 36 H -0.9402 -2.0143 0.5212 H 1 ****1 0.0632 37 H -0.6891 2.8148 0.9628 H 1 ****1 0.0636 38 H 3.6097 -0.9928 -0.1364 H 1 ****1 0.0599 39 H 3.7193 1.4669 -1.3712 H 1 ****1 0.0294 40 H 4.8927 1.6082 -0.1451 H 1 ****1 0.0294 41 H 3.5633 3.7905 -1.0018 H 1 ****1 0.0359 42 H 3.9329 3.6892 0.6576 H 1 ****1 0.0359 43 H 2.8089 0.4241 2.6542 H 1 ****1 0.0254 44 H 3.5076 1.9994 2.3654 H 1 ****1 0.0254 45 H 4.4431 0.5577 2.0503 H 1 ****1 0.0254 46 H 1.3256 -2.1450 -2.3037 H 1 ****1 0.0625 47 H 1.5050 -4.4566 -3.0128 H 1 ****1 0.0654 48 H 2.2010 -5.6195 0.9620 H 1 ****1 0.0654 49 H 2.0135 -3.3090 1.6791 H 1 ****1 0.0625 50 H 1.4221 -8.0514 -2.6523 H 1 ****1 0.0660 51 H 1.5631 -6.4679 -3.3773 H 1 ****1 0.0660 52 H 0.1982 -6.8411 -2.3522 H 1 ****1 0.0660 53 H -2.5897 -2.6142 1.7367 H 1 ****1 0.1493 54 H -5.1594 -2.9125 0.6439 H 1 ****1 0.0512 55 H -5.2953 -2.3095 2.2933 H 1 ****1 0.0512 56 H -4.6497 -3.7020 4.1767 H 1 ****1 0.0622 57 H -4.3587 -5.9536 5.0382 H 1 ****1 0.0646 58 H -3.9668 -7.4143 1.1193 H 1 ****1 0.0646 59 H -4.2539 -5.1662 0.2463 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 31 34 1 37 32 33 ar 38 33 28 ar 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 30 57 1 62 32 58 1 63 33 59 1 @MOLECULE DC-LH-0000707 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1710 1.0682 0.9403 C.ar 1 ****1 -0.0478 2 C2 -2.2403 -0.3184 0.7864 C.ar 1 ****1 0.0374 3 C3 -1.0484 -1.0347 0.5744 C.ar 1 ****1 -0.0401 4 C4 0.1933 -0.3779 0.4665 C.ar 1 ****1 0.0046 5 C5 0.2353 1.0285 0.6075 C.ar 1 ****1 0.0449 6 C6 -0.9440 1.7289 0.8543 C.ar 1 ****1 -0.0389 7 C7 1.4219 -1.1212 0.0816 C.2 1 ****1 -0.0109 8 C8 2.5906 -0.4487 0.0807 C.2 1 ****1 -0.0523 9 C9 2.7344 0.9785 0.5273 C.3 1 ****1 0.0589 10 N1 1.4734 1.6889 0.4531 N.am 1 ****1 -0.2614 11 C10 3.6190 1.8213 -0.3953 C.3 1 ****1 -0.0194 12 C11 3.1328 3.2327 -0.1395 C.3 1 ****1 0.0267 13 C12 1.6593 3.0516 0.1606 C.2 1 ****1 0.2206 14 O1 0.8429 3.9552 0.1176 O.2 1 ****1 -0.2752 15 C13 3.2861 0.9889 1.9653 C.3 1 ****1 -0.0395 16 C14 1.4845 -2.5254 -0.3693 C.ar 1 ****1 -0.0173 17 C15 1.7469 -3.5652 0.5294 C.ar 1 ****1 -0.0506 18 C16 1.8284 -4.8858 0.0717 C.ar 1 ****1 -0.0194 19 C17 1.6453 -5.1804 -1.2823 C.ar 1 ****1 0.1201 20 C18 1.3720 -4.1422 -2.1739 C.ar 1 ****1 -0.0194 21 C19 1.2991 -2.8227 -1.7224 C.ar 1 ****1 -0.0506 22 C20 -3.5352 -1.0760 0.8085 C.2 1 ****1 0.2444 23 O2 -3.5304 -2.2962 0.6895 O.2 1 ****1 -0.2702 24 O3 1.7580 -6.5027 -1.6213 O.3 1 ****1 -0.4951 25 C21 1.5818 -6.8082 -3.0019 C.3 1 ****1 0.0788 26 N2 -4.7008 -0.3483 0.9521 N.am 1 ****1 -0.3072 27 C22 -6.0037 -0.9769 0.9429 C.3 1 ****1 0.0371 28 C23 -6.5917 -1.0184 -0.4457 C.ar 1 ****1 -0.0302 29 C24 -7.3765 0.0412 -0.9253 C.ar 1 ****1 -0.0557 30 C25 -7.8888 0.0116 -2.2252 C.ar 1 ****1 -0.0431 31 C26 -7.6159 -1.0748 -3.0539 C.ar 1 ****1 0.0410 32 C27 -6.8443 -2.1376 -2.5910 C.ar 1 ****1 -0.0431 33 C28 -6.3312 -2.1073 -1.2919 C.ar 1 ****1 -0.0557 34 Cl1 -8.2275 -1.0963 -4.6624 Cl 1 ****1 -0.0835 35 H -3.0323 1.6079 1.1187 H 1 ****1 0.0626 36 H -1.0843 -2.0631 0.4962 H 1 ****1 0.0632 37 H -0.9098 2.7532 0.9755 H 1 ****1 0.0636 38 H 3.4355 -0.9431 -0.2458 H 1 ****1 0.0599 39 H 3.4781 1.5460 -1.4196 H 1 ****1 0.0294 40 H 4.6647 1.6953 -0.2067 H 1 ****1 0.0294 41 H 3.2742 3.8481 -1.0033 H 1 ****1 0.0359 42 H 3.6625 3.7182 0.6534 H 1 ****1 0.0359 43 H 2.6553 0.3955 2.5936 H 1 ****1 0.0254 44 H 3.3096 1.9942 2.3310 H 1 ****1 0.0254 45 H 4.2766 0.5843 1.9703 H 1 ****1 0.0254 46 H 1.8806 -3.3583 1.5316 H 1 ****1 0.0625 47 H 2.0253 -5.6477 0.7393 H 1 ****1 0.0654 48 H 1.2229 -4.3509 -3.1735 H 1 ****1 0.0654 49 H 1.1068 -2.0618 -2.3925 H 1 ****1 0.0625 50 H 1.6905 -7.8623 -3.1506 H 1 ****1 0.0660 51 H 2.3181 -6.2888 -3.5789 H 1 ****1 0.0660 52 H 0.6045 -6.5031 -3.3128 H 1 ****1 0.0660 53 H -4.6429 0.6281 1.0642 H 1 ****1 0.1493 54 H -6.6604 -0.4238 1.5814 H 1 ****1 0.0512 55 H -5.8916 -1.9833 1.2885 H 1 ****1 0.0512 56 H -7.5769 0.8480 -0.3138 H 1 ****1 0.0621 57 H -8.4680 0.7928 -2.5706 H 1 ****1 0.0632 58 H -6.6523 -2.9444 -3.2051 H 1 ****1 0.0632 59 H -5.7552 -2.8929 -0.9513 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 31 34 1 37 32 33 ar 38 33 28 ar 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 30 57 1 62 32 58 1 63 33 59 1 @MOLECULE DC-LH-0000708 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7035 1.2119 0.9054 C.ar 1 ****1 -0.0478 2 C2 -1.6929 -0.1865 0.9305 C.ar 1 ****1 0.0374 3 C3 -0.4968 -0.8741 0.6857 C.ar 1 ****1 -0.0401 4 C4 0.6872 -0.1705 0.4081 C.ar 1 ****1 0.0046 5 C5 0.6749 1.2438 0.4342 C.ar 1 ****1 0.0449 6 C6 -0.5280 1.9232 0.6512 C.ar 1 ****1 -0.0389 7 C7 1.9261 -0.8949 0.0049 C.2 1 ****1 -0.0109 8 C8 3.0780 -0.1941 0.0178 C.2 1 ****1 -0.0523 9 C9 3.1615 1.2398 0.4668 C.3 1 ****1 0.0589 10 N1 1.8988 1.9263 0.2472 N.am 1 ****1 -0.2614 11 C10 4.1210 2.0890 -0.3682 C.3 1 ****1 -0.0194 12 C11 3.5803 3.5042 -0.1880 C.3 1 ****1 0.0267 13 C12 2.0878 3.2846 -0.0320 C.2 1 ****1 0.2206 14 O1 1.2651 4.1709 -0.1470 O.2 1 ****1 -0.2752 15 C13 3.5551 1.2740 1.9566 C.3 1 ****1 -0.0395 16 C14 1.9958 -2.2793 -0.5117 C.ar 1 ****1 -0.0173 17 C15 1.7924 -2.5072 -1.8777 C.ar 1 ****1 -0.0506 18 C16 1.8419 -3.8025 -2.4013 C.ar 1 ****1 -0.0194 19 C17 2.0865 -4.8907 -1.5651 C.ar 1 ****1 0.1201 20 C18 2.3221 -4.6669 -0.2061 C.ar 1 ****1 -0.0194 21 C19 2.2746 -3.3685 0.3217 C.ar 1 ****1 -0.0506 22 C20 -2.9688 -0.8973 1.2258 C.2 1 ****1 0.2444 23 O2 -3.8259 -0.3592 1.9183 O.2 1 ****1 -0.2702 24 O3 2.1554 -6.1927 -1.9840 O.3 1 ****1 -0.4951 25 C21 1.3488 -6.5075 -3.1178 C.3 1 ****1 0.0788 26 N2 -3.1277 -2.1431 0.6587 N.am 1 ****1 -0.3072 27 C22 -4.3522 -2.8855 0.8427 C.3 1 ****1 0.0371 28 C23 -4.3702 -4.1488 0.0214 C.ar 1 ****1 -0.0303 29 C24 -3.8629 -5.3486 0.5373 C.ar 1 ****1 -0.0568 30 C25 -3.9362 -6.5312 -0.2067 C.ar 1 ****1 -0.0585 31 C26 -4.5005 -6.5322 -1.4870 C.ar 1 ****1 -0.0504 32 C27 -4.9704 -5.3268 -2.0201 C.ar 1 ****1 -0.0585 33 C28 -4.8997 -4.1453 -1.2760 C.ar 1 ****1 -0.0568 34 C29 -4.6613 -7.8085 -2.2601 C.3 1 ****1 -0.0397 35 H -2.5847 1.7213 1.0757 H 1 ****1 0.0626 36 H -0.4854 -1.9058 0.7096 H 1 ****1 0.0632 37 H -0.5476 2.9547 0.6234 H 1 ****1 0.0636 38 H 3.9425 -0.6629 -0.2949 H 1 ****1 0.0599 39 H 4.0958 1.7967 -1.3972 H 1 ****1 0.0294 40 H 5.1424 1.9882 -0.0659 H 1 ****1 0.0294 41 H 3.7921 4.1085 -1.0453 H 1 ****1 0.0359 42 H 4.0186 4.0197 0.6409 H 1 ****1 0.0359 43 H 2.8712 0.6742 2.5201 H 1 ****1 0.0254 44 H 3.5208 2.2828 2.3116 H 1 ****1 0.0254 45 H 4.5466 0.8887 2.0725 H 1 ****1 0.0254 46 H 1.6037 -1.7101 -2.5054 H 1 ****1 0.0625 47 H 1.6967 -3.9538 -3.4117 H 1 ****1 0.0654 48 H 2.5329 -5.4640 0.4146 H 1 ****1 0.0654 49 H 2.4457 -3.2158 1.3279 H 1 ****1 0.0625 50 H 1.4705 -7.5412 -3.3662 H 1 ****1 0.0660 51 H 1.6494 -5.9034 -3.9482 H 1 ****1 0.0660 52 H 0.3215 -6.3142 -2.8894 H 1 ****1 0.0660 53 H -2.3988 -2.5308 0.1225 H 1 ****1 0.1493 54 H -5.1774 -2.2705 0.5499 H 1 ****1 0.0512 55 H -4.4232 -3.1590 1.8747 H 1 ****1 0.0512 56 H -3.4312 -5.3602 1.4746 H 1 ****1 0.0621 57 H -3.5710 -7.4101 0.1922 H 1 ****1 0.0620 58 H -5.3725 -5.3098 -2.9703 H 1 ****1 0.0620 59 H -5.2408 -3.2619 -1.6863 H 1 ****1 0.0621 60 H -4.2458 -8.6198 -1.6997 H 1 ****1 0.0278 61 H -4.1517 -7.7245 -3.1972 H 1 ****1 0.0278 62 H -5.7010 -7.9912 -2.4346 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 31 34 1 37 32 33 ar 38 33 28 ar 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 30 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 34 61 1 66 34 62 1 @MOLECULE DC-LH-0000709 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2566 0.9610 0.9517 C.ar 1 ****1 -0.0478 2 C2 -2.3173 -0.4001 0.6509 C.ar 1 ****1 0.0374 3 C3 -1.1316 -1.1036 0.3907 C.ar 1 ****1 -0.0401 4 C4 0.1138 -0.4454 0.3900 C.ar 1 ****1 0.0046 5 C5 0.1566 0.9388 0.6567 C.ar 1 ****1 0.0449 6 C6 -1.0294 1.6249 0.9437 C.ar 1 ****1 -0.0389 7 C7 1.3588 -1.1692 0.0258 C.2 1 ****1 -0.0109 8 C8 2.5277 -0.5040 0.1071 C.2 1 ****1 -0.0523 9 C9 2.6612 0.9072 0.5989 C.3 1 ****1 0.0589 10 N1 1.3958 1.6135 0.5753 N.am 1 ****1 -0.2614 11 C10 3.5217 1.7850 -0.3091 C.3 1 ****1 -0.0194 12 C11 3.0392 3.1952 0.0190 C.3 1 ****1 0.0267 13 C12 1.5816 2.9811 0.3463 C.2 1 ****1 0.2206 14 O1 0.7558 3.8880 0.3558 O.2 1 ****1 -0.2752 15 C13 3.2427 0.8690 2.0272 C.3 1 ****1 -0.0395 16 C14 1.4614 -2.5889 -0.3547 C.ar 1 ****1 -0.0173 17 C15 1.6096 -3.5530 0.6460 C.ar 1 ****1 -0.0506 18 C16 1.7340 -4.9005 0.3125 C.ar 1 ****1 -0.0194 19 C17 1.7190 -5.3032 -1.0237 C.ar 1 ****1 0.1201 20 C18 1.5700 -4.3399 -2.0262 C.ar 1 ****1 -0.0194 21 C19 1.4407 -2.9862 -1.6952 C.ar 1 ****1 -0.0506 22 C20 -3.6191 -1.1241 0.5932 C.2 1 ****1 0.2444 23 O2 -3.6675 -2.3225 0.8478 O.2 1 ****1 -0.2702 24 O3 1.8432 -6.5989 -1.4516 O.3 1 ****1 -0.4951 25 C21 1.9951 -7.5731 -0.4218 C.3 1 ****1 0.0788 26 N2 -4.7125 -0.3776 0.2072 N.am 1 ****1 -0.3072 27 C22 -6.0324 -0.9506 0.0835 C.3 1 ****1 0.0371 28 C23 -6.8122 -0.8271 1.3665 C.ar 1 ****1 -0.0303 29 C24 -6.7284 -1.8307 2.3408 C.ar 1 ****1 -0.0565 30 C25 -7.4546 -1.7310 3.5292 C.ar 1 ****1 -0.0498 31 C26 -8.2729 -0.6192 3.7712 C.ar 1 ****1 0.0548 32 C27 -8.3401 0.3957 2.8039 C.ar 1 ****1 -0.0498 33 C28 -7.6141 0.2943 1.6145 C.ar 1 ****1 -0.0565 34 C29 -9.0763 -0.5044 5.0424 C.3 1 ****1 0.4174 35 F1 -8.9188 -1.5603 5.8889 F 1 ****1 -0.1659 36 F2 -8.7538 0.6040 5.7659 F 1 ****1 -0.1659 37 F3 -10.4152 -0.4161 4.8046 F 1 ****1 -0.1659 38 H -3.1204 1.4773 1.1803 H 1 ****1 0.0626 39 H -1.1724 -2.1166 0.1974 H 1 ****1 0.0632 40 H -0.9956 2.6350 1.1522 H 1 ****1 0.0636 41 H 3.3854 -0.9963 -0.1875 H 1 ****1 0.0599 42 H 3.3549 1.5517 -1.3399 H 1 ****1 0.0294 43 H 4.5717 1.6516 -0.1527 H 1 ****1 0.0294 44 H 3.1540 3.8473 -0.8215 H 1 ****1 0.0359 45 H 3.5885 3.6573 0.8125 H 1 ****1 0.0359 46 H 2.6272 0.2505 2.6464 H 1 ****1 0.0254 47 H 3.2694 1.8607 2.4281 H 1 ****1 0.0254 48 H 4.2348 0.4693 1.9979 H 1 ****1 0.0254 49 H 1.6270 -3.2657 1.6371 H 1 ****1 0.0625 50 H 1.8380 -5.6056 1.0589 H 1 ****1 0.0654 51 H 1.5553 -4.6291 -3.0168 H 1 ****1 0.0654 52 H 1.3301 -2.2812 -2.4406 H 1 ****1 0.0625 53 H 2.0832 -8.5451 -0.8604 H 1 ****1 0.0660 54 H 1.1406 -7.5482 0.2216 H 1 ****1 0.0660 55 H 2.8757 -7.3570 0.1464 H 1 ****1 0.0660 56 H -4.5890 0.5788 0.0091 H 1 ****1 0.1493 57 H -5.9393 -1.9864 -0.1681 H 1 ****1 0.0512 58 H -6.5586 -0.4179 -0.6808 H 1 ****1 0.0512 59 H -6.1241 -2.6514 2.1785 H 1 ****1 0.0621 60 H -7.3882 -2.4814 4.2346 H 1 ****1 0.0623 61 H -8.9313 1.2245 2.9729 H 1 ****1 0.0623 62 H -7.6689 1.0504 0.9143 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 31 34 1 37 32 33 ar 38 33 28 ar 39 34 35 1 40 34 36 1 41 34 37 1 42 1 38 1 43 3 39 1 44 6 40 1 45 8 41 1 46 11 42 1 47 11 43 1 48 12 44 1 49 12 45 1 50 15 46 1 51 15 47 1 52 15 48 1 53 17 49 1 54 18 50 1 55 20 51 1 56 21 52 1 57 25 53 1 58 25 54 1 59 25 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 29 59 1 64 30 60 1 65 32 61 1 66 33 62 1 @MOLECULE DC-LH-0000710 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0974 1.1372 1.1123 C.ar 1 ****1 -0.0478 2 C2 -2.1262 -0.2587 1.0386 C.ar 1 ****1 0.0374 3 C3 -0.9612 -0.9560 0.6931 C.ar 1 ****1 -0.0401 4 C4 0.2400 -0.2715 0.4537 C.ar 1 ****1 0.0046 5 C5 0.2635 1.1390 0.5648 C.ar 1 ****1 0.0449 6 C6 -0.9086 1.8327 0.8732 C.ar 1 ****1 -0.0389 7 C7 1.4535 -1.0102 0.0078 C.2 1 ****1 -0.0109 8 C8 2.6193 -0.3334 0.0173 C.2 1 ****1 -0.0523 9 C9 2.7485 1.0956 0.4682 C.3 1 ****1 0.0589 10 N1 1.4880 1.8042 0.3385 N.am 1 ****1 -0.2614 11 C10 3.6665 1.9215 -0.4312 C.3 1 ****1 -0.0194 12 C11 3.1596 3.3463 -0.2383 C.3 1 ****1 0.0267 13 C12 1.6807 3.1527 0.0269 C.2 1 ****1 0.2206 14 O1 0.8604 4.0541 -0.0449 O.2 1 ****1 -0.2752 15 C13 3.2436 1.1239 1.9294 C.3 1 ****1 -0.0395 16 C14 1.5216 -2.4243 -0.4192 C.ar 1 ****1 -0.0173 17 C15 1.8058 -3.4257 0.5157 C.ar 1 ****1 -0.0506 18 C16 1.9095 -4.7643 0.1184 C.ar 1 ****1 -0.0194 19 C17 1.7204 -5.1226 -1.2167 C.ar 1 ****1 0.1201 20 C18 1.4338 -4.1248 -2.1523 C.ar 1 ****1 -0.0194 21 C19 1.3392 -2.7825 -1.7597 C.ar 1 ****1 -0.0506 22 C20 -3.4201 -0.9562 1.2872 C.2 1 ****1 0.2445 23 O2 -4.4812 -0.3549 1.1697 O.2 1 ****1 -0.2702 24 O3 1.7958 -6.3956 -1.7162 O.3 1 ****1 -0.4951 25 C21 2.0895 -7.4261 -0.7773 C.3 1 ****1 0.0788 26 N2 -3.3470 -2.2777 1.6642 N.am 1 ****1 -0.3008 27 C22 -4.5446 -3.0626 1.9116 C.3 1 ****1 0.1093 28 C23 -4.2901 -4.5263 1.5898 C.2 1 ****1 0.3242 29 O4 -5.4489 -5.1280 1.2013 O.3 1 ****1 -0.4668 30 O5 -3.2014 -5.0813 1.6946 O.2 1 ****1 -0.2491 31 C24 -5.3043 -6.4859 0.7857 C.3 1 ****1 0.0817 32 H -2.9583 1.6568 1.3444 H 1 ****1 0.0626 33 H -0.9869 -1.9847 0.6137 H 1 ****1 0.0632 34 H -0.8972 2.8633 0.9248 H 1 ****1 0.0636 35 H 3.4698 -0.8227 -0.3025 H 1 ****1 0.0599 36 H 3.5758 1.6177 -1.4532 H 1 ****1 0.0294 37 H 4.7022 1.8094 -0.1872 H 1 ****1 0.0294 38 H 3.3183 3.9329 -1.1190 H 1 ****1 0.0359 39 H 3.6629 3.8686 0.5484 H 1 ****1 0.0359 40 H 2.5869 0.5402 2.5399 H 1 ****1 0.0254 41 H 3.2553 2.1339 2.2826 H 1 ****1 0.0254 42 H 4.2322 0.7174 1.9790 H 1 ****1 0.0254 43 H 1.9404 -3.1752 1.5078 H 1 ****1 0.0625 44 H 2.1272 -5.4911 0.8180 H 1 ****1 0.0654 45 H 1.2904 -4.3788 -3.1422 H 1 ****1 0.0654 46 H 1.1341 -2.0550 -2.4624 H 1 ****1 0.0625 47 H 2.1221 -8.3693 -1.2815 H 1 ****1 0.0660 48 H 1.3293 -7.4501 -0.0247 H 1 ****1 0.0660 49 H 3.0376 -7.2328 -0.3206 H 1 ****1 0.0660 50 H -2.4640 -2.7005 1.7686 H 1 ****1 0.1496 51 H -5.3394 -2.6983 1.2947 H 1 ****1 0.0577 52 H -4.8125 -2.9740 2.9437 H 1 ****1 0.0577 53 H -6.2592 -6.8751 0.5001 H 1 ****1 0.0661 54 H -4.9098 -7.0661 1.5936 H 1 ****1 0.0661 55 H -4.6355 -6.5344 -0.0481 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 27 26 1 31 27 28 1 32 28 30 2 33 29 28 1 34 29 31 1 35 1 32 1 36 3 33 1 37 6 34 1 38 8 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 15 42 1 46 17 43 1 47 18 44 1 48 20 45 1 49 21 46 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 31 53 1 57 31 54 1 58 31 55 1 @MOLECULE DC-LH-0000711 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0030 1.6014 0.4874 C.ar 1 ****1 -0.0478 2 C2 -2.1731 0.2134 0.5073 C.ar 1 ****1 0.0376 3 C3 -1.0534 -0.6230 0.3349 C.ar 1 ****1 -0.0401 4 C4 0.2410 -0.0950 0.2171 C.ar 1 ****1 0.0046 5 C5 0.3870 1.3132 0.2036 C.ar 1 ****1 0.0449 6 C6 -0.7322 2.1459 0.3178 C.ar 1 ****1 -0.0389 7 C7 1.4354 -0.9825 0.0424 C.2 1 ****1 -0.0109 8 C8 2.6441 -0.3866 0.1534 C.2 1 ****1 -0.0523 9 C9 2.8385 1.0777 0.4742 C.3 1 ****1 0.0589 10 N1 1.6808 1.8524 0.0756 N.am 1 ****1 -0.2614 11 C10 3.9472 1.7566 -0.3349 C.3 1 ****1 -0.0194 12 C11 3.5326 3.2271 -0.3425 C.3 1 ****1 0.0267 13 C12 2.0217 3.1536 -0.3200 C.2 1 ****1 0.2206 14 O1 1.3042 4.0852 -0.6100 O.2 1 ****1 -0.2752 15 C13 3.0922 1.2386 1.9874 C.3 1 ****1 -0.0395 16 C14 1.4385 -2.4400 -0.2774 C.ar 1 ****1 -0.0173 17 C15 1.4740 -3.4294 0.7173 C.ar 1 ****1 -0.0506 18 C16 1.5286 -4.7940 0.3738 C.ar 1 ****1 -0.0194 19 C17 1.5606 -5.1933 -0.9643 C.ar 1 ****1 0.1201 20 C18 1.5015 -4.2176 -1.9567 C.ar 1 ****1 -0.0194 21 C19 1.4554 -2.8559 -1.6160 C.ar 1 ****1 -0.0506 22 C20 -3.5636 -0.3253 0.6253 C.2 1 ****1 0.2470 23 O2 -4.4829 0.3520 0.1662 O.2 1 ****1 -0.2700 24 O3 1.6229 -6.5430 -1.1928 O.3 1 ****1 -0.4951 25 C21 2.2078 -6.9301 -2.4362 C.3 1 ****1 0.0788 26 N2 -3.7803 -1.5743 1.2147 N.am 1 ****1 -0.2874 27 C22 -5.1538 -2.0892 1.2577 C.3 1 ****1 0.0552 28 C23 -5.7923 -1.7883 2.6284 C.3 1 ****1 -0.0174 29 N3 -5.0045 -2.3633 3.7445 N.4 1 ****1 0.2292 30 C24 -3.6142 -1.8776 3.6672 C.3 1 ****1 -0.0174 31 C25 -2.9518 -2.1112 2.2970 C.3 1 ****1 0.0552 32 H -2.8196 2.2226 0.5984 H 1 ****1 0.0626 33 H -1.1878 -1.6454 0.2943 H 1 ****1 0.0632 34 H -0.6150 3.1704 0.2762 H 1 ****1 0.0636 35 H 3.4853 -0.9671 0.0105 H 1 ****1 0.0599 36 H 3.9888 1.3656 -1.3300 H 1 ****1 0.0294 37 H 4.9213 1.6000 0.0792 H 1 ****1 0.0294 38 H 3.8807 3.7204 -1.2258 H 1 ****1 0.0359 39 H 3.9403 3.7848 0.4746 H 1 ****1 0.0359 40 H 2.3076 0.7581 2.5337 H 1 ****1 0.0254 41 H 3.1150 2.2790 2.2366 H 1 ****1 0.0254 42 H 4.0300 0.7904 2.2415 H 1 ****1 0.0254 43 H 1.4599 -3.1539 1.7118 H 1 ****1 0.0625 44 H 1.5453 -5.5074 1.1193 H 1 ****1 0.0654 45 H 1.4916 -4.4975 -2.9500 H 1 ****1 0.0654 46 H 1.4335 -2.1474 -2.3660 H 1 ****1 0.0625 47 H 2.2074 -7.9973 -2.5136 H 1 ****1 0.0660 48 H 3.2140 -6.5694 -2.4847 H 1 ****1 0.0660 49 H 1.6404 -6.5138 -3.2422 H 1 ****1 0.0660 50 H -5.1398 -3.1473 1.0989 H 1 ****1 0.0517 51 H -5.7296 -1.6126 0.4920 H 1 ****1 0.0517 52 H -6.7775 -2.2052 2.6500 H 1 ****1 0.0829 53 H -5.8194 -0.7261 2.7551 H 1 ****1 0.0829 54 H -5.0132 -3.3810 3.6776 H 1 ****1 0.2015 55 H -5.4154 -2.0770 4.6331 H 1 ****1 0.2015 56 H -3.0373 -2.3850 4.4120 H 1 ****1 0.0829 57 H -3.6435 -0.8196 3.8239 H 1 ****1 0.0829 58 H -2.8188 -3.1622 2.1473 H 1 ****1 0.0517 59 H -2.0075 -1.6081 2.2848 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 26 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 @MOLECULE DC-LH-0000712 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1964 1.1339 0.2659 C.ar 1 ****1 -0.0478 2 C2 -2.2306 -0.2668 0.3009 C.ar 1 ****1 0.0376 3 C3 -1.0182 -0.9682 0.2125 C.ar 1 ****1 -0.0401 4 C4 0.2221 -0.2931 0.1994 C.ar 1 ****1 0.0046 5 C5 0.2353 1.1228 0.1774 C.ar 1 ****1 0.0449 6 C6 -0.9769 1.8222 0.1849 C.ar 1 ****1 -0.0389 7 C7 1.5045 -1.0526 0.1256 C.2 1 ****1 -0.0109 8 C8 2.6488 -0.3500 0.2632 C.2 1 ****1 -0.0523 9 C9 2.7052 1.1287 0.5343 C.3 1 ****1 0.0589 10 N1 1.4847 1.7912 0.1136 N.am 1 ****1 -0.2614 11 C10 3.7641 1.8570 -0.2961 C.3 1 ****1 -0.0194 12 C11 3.2395 3.2867 -0.3513 C.3 1 ****1 0.0267 13 C12 1.7381 3.0967 -0.3165 C.2 1 ****1 0.2206 14 O1 0.9422 3.9738 -0.6406 O.2 1 ****1 -0.2752 15 C13 2.9509 1.3505 2.0407 C.3 1 ****1 -0.0395 16 C14 1.6681 -2.5090 -0.0976 C.ar 1 ****1 -0.0173 17 C15 1.8367 -2.9900 -1.3999 C.ar 1 ****1 -0.0506 18 C16 2.0736 -4.3489 -1.6392 C.ar 1 ****1 -0.0194 19 C17 2.1287 -5.2559 -0.5828 C.ar 1 ****1 0.1201 20 C18 1.9225 -4.7890 0.7188 C.ar 1 ****1 -0.0194 21 C19 1.7116 -3.4220 0.9647 C.ar 1 ****1 -0.0506 22 C20 -3.5678 -0.9529 0.3087 C.2 1 ****1 0.2470 23 O2 -4.4957 -0.3848 -0.2686 O.2 1 ****1 -0.2700 24 O3 2.3281 -6.6042 -0.7167 O.3 1 ****1 -0.4951 25 C21 3.0306 -7.0244 -1.8858 C.3 1 ****1 0.0788 26 N2 -3.7371 -2.2024 0.9221 N.am 1 ****1 -0.2874 27 C22 -5.0493 -2.8592 0.8223 C.3 1 ****1 0.0552 28 C23 -5.8835 -2.6312 2.1040 C.3 1 ****1 -0.0159 29 N3 -5.1959 -3.0306 3.3565 N.4 1 ****1 0.2353 30 C24 -3.8307 -2.4626 3.3895 C.3 1 ****1 -0.0159 31 C25 -2.9920 -2.6451 2.1022 C.3 1 ****1 0.0552 32 C26 -5.1935 -4.4799 3.5400 C.3 1 ****1 -0.0430 33 H -3.0800 1.6659 0.3001 H 1 ****1 0.0626 34 H -1.0334 -1.9986 0.1558 H 1 ****1 0.0632 35 H -0.9734 2.8528 0.1305 H 1 ****1 0.0636 36 H 3.5419 -0.8598 0.1770 H 1 ****1 0.0599 37 H 3.8378 1.4370 -1.2775 H 1 ****1 0.0294 38 H 4.7468 1.7861 0.1211 H 1 ****1 0.0294 39 H 3.5451 3.7745 -1.2533 H 1 ****1 0.0359 40 H 3.6064 3.9027 0.4429 H 1 ****1 0.0359 41 H 2.2017 0.8344 2.6040 H 1 ****1 0.0254 42 H 2.9040 2.3968 2.2594 H 1 ****1 0.0254 43 H 3.9173 0.9740 2.3037 H 1 ****1 0.0254 44 H 1.7858 -2.3344 -2.1953 H 1 ****1 0.0625 45 H 2.2087 -4.6818 -2.6067 H 1 ****1 0.0654 46 H 1.9252 -5.4553 1.5069 H 1 ****1 0.0654 47 H 1.5881 -3.0882 1.9333 H 1 ****1 0.0625 48 H 3.1254 -8.0902 -1.8812 H 1 ****1 0.0660 49 H 4.0038 -6.5798 -1.8962 H 1 ****1 0.0660 50 H 2.4893 -6.7183 -2.7565 H 1 ****1 0.0660 51 H -4.9045 -3.9100 0.6816 H 1 ****1 0.0517 52 H -5.5782 -2.4385 -0.0073 H 1 ****1 0.0517 53 H -6.7869 -3.1986 2.0217 H 1 ****1 0.0830 54 H -6.0599 -1.5781 2.1726 H 1 ****1 0.0830 55 H -5.7178 -2.6472 4.1446 H 1 ****1 0.2032 56 H -3.3013 -2.9279 4.1945 H 1 ****1 0.0830 57 H -3.9591 -1.4065 3.5043 H 1 ****1 0.0830 58 H -2.7431 -3.6798 1.9908 H 1 ****1 0.0517 59 H -2.1051 -2.0526 2.1869 H 1 ****1 0.0517 60 H -4.6563 -4.9402 2.7373 H 1 ****1 0.0778 61 H -6.2010 -4.8401 3.5476 H 1 ****1 0.0778 62 H -4.7215 -4.7210 4.4696 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 am 29 24 25 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 29 32 1 35 30 31 1 36 31 26 1 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 @MOLECULE DC-LH-0000713 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4647 0.7894 0.1701 C.ar 1 ****1 -0.0511 2 C2 -2.4298 -0.6065 0.1628 C.ar 1 ****1 -0.0020 3 C3 -1.1960 -1.2681 0.1210 C.ar 1 ****1 -0.0434 4 C4 0.0078 -0.5430 0.0919 C.ar 1 ****1 0.0045 5 C5 -0.0367 0.8690 0.1185 C.ar 1 ****1 0.0449 6 C6 -1.2748 1.5210 0.1428 C.ar 1 ****1 -0.0390 7 C7 1.3093 -1.2443 -0.0589 C.2 1 ****1 -0.0109 8 C8 2.4337 -0.5154 0.0807 C.2 1 ****1 -0.0523 9 C9 2.4389 0.9434 0.4366 C.3 1 ****1 0.0589 10 N1 1.1827 1.5833 0.0893 N.am 1 ****1 -0.2614 11 C10 3.4396 1.7624 -0.3786 C.3 1 ****1 -0.0194 12 C11 2.8607 3.1729 -0.3200 C.3 1 ****1 0.0267 13 C12 1.3693 2.9251 -0.2565 C.2 1 ****1 0.2206 14 O1 0.5362 3.7856 -0.4937 O.2 1 ****1 -0.2752 15 C13 2.7265 1.0787 1.9454 C.3 1 ****1 -0.0395 16 C14 1.4951 -2.6784 -0.3523 C.ar 1 ****1 -0.0175 17 C15 1.5717 -3.1233 -1.6764 C.ar 1 ****1 -0.0538 18 C16 1.7545 -4.4806 -1.9541 C.ar 1 ****1 -0.0583 19 C17 1.8558 -5.4103 -0.9126 C.ar 1 ****1 -0.0504 20 C18 1.7879 -4.9607 0.4119 C.ar 1 ****1 -0.0583 21 C19 1.6081 -3.6038 0.6912 C.ar 1 ****1 -0.0538 22 C20 -3.6693 -1.4203 0.1814 C.2 1 ****1 0.0717 23 O2 -4.7853 -0.6701 0.1676 O.co2 1 ****1 -0.5446 24 O3 -3.7265 -2.6360 0.2006 O.co2 1 ****1 -0.5446 25 C21 2.0640 -6.8683 -1.1988 C.3 1 ****1 -0.0397 26 H -3.3713 1.2817 0.1956 H 1 ****1 0.0625 27 H -1.1704 -2.2998 0.1114 H 1 ****1 0.0631 28 H -1.3091 2.5524 0.1406 H 1 ****1 0.0636 29 H 3.3409 -0.9853 -0.0649 H 1 ****1 0.0599 30 H 3.4926 1.4104 -1.3876 H 1 ****1 0.0294 31 H 4.4392 1.7017 -0.0015 H 1 ****1 0.0294 32 H 3.1209 3.7323 -1.1942 H 1 ****1 0.0359 33 H 3.2288 3.7463 0.5050 H 1 ****1 0.0359 34 H 2.0163 0.4991 2.4972 H 1 ****1 0.0254 35 H 2.6482 2.1065 2.2326 H 1 ****1 0.0254 36 H 3.7145 0.7246 2.1534 H 1 ****1 0.0254 37 H 1.4929 -2.4463 -2.4513 H 1 ****1 0.0624 38 H 1.8152 -4.7997 -2.9337 H 1 ****1 0.0620 39 H 1.8713 -5.6366 1.1873 H 1 ****1 0.0620 40 H 1.5585 -3.2828 1.6707 H 1 ****1 0.0624 41 H 2.0892 -7.0239 -2.2572 H 1 ****1 0.0278 42 H 1.2607 -7.4334 -0.7743 H 1 ****1 0.0278 43 H 2.9906 -7.1873 -0.7692 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 ar 28 22 24 ar 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 25 41 1 45 25 42 1 46 25 43 1 @MOLECULE DC-LH-0000714 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2794 1.0269 0.1711 C.ar 1 ****1 -0.0460 2 C2 -2.2904 -0.3685 0.2223 C.ar 1 ****1 0.0597 3 C3 -1.0805 -1.0725 0.1679 C.ar 1 ****1 -0.0383 4 C4 0.1447 -0.4009 0.0867 C.ar 1 ****1 0.0047 5 C5 0.1491 1.0102 0.0658 C.ar 1 ****1 0.0449 6 C6 -1.0633 1.7121 0.0833 C.ar 1 ****1 -0.0389 7 C7 1.4115 -1.1685 -0.0508 C.2 1 ****1 -0.0109 8 C8 2.5612 -0.4807 0.0916 C.2 1 ****1 -0.0523 9 C9 2.6155 0.9878 0.4170 C.3 1 ****1 0.0589 10 N1 1.3961 1.6686 0.0157 N.am 1 ****1 -0.2614 11 C10 3.6694 1.7481 -0.3874 C.3 1 ****1 -0.0194 12 C11 3.1422 3.1806 -0.3868 C.3 1 ****1 0.0267 13 C12 1.6419 2.9910 -0.3613 C.2 1 ****1 0.2206 14 O1 0.8482 3.8741 -0.6449 O.2 1 ****1 -0.2752 15 C13 2.8617 1.1532 1.9304 C.3 1 ****1 -0.0395 16 C14 1.5284 -2.6188 -0.3280 C.ar 1 ****1 -0.0175 17 C15 1.6305 -3.0823 -1.6451 C.ar 1 ****1 -0.0538 18 C16 1.7408 -4.4526 -1.9104 C.ar 1 ****1 -0.0583 19 C17 1.7322 -5.3831 -0.8648 C.ar 1 ****1 -0.0504 20 C18 1.6395 -4.9184 0.4527 C.ar 1 ****1 -0.0583 21 C19 1.5411 -3.5478 0.7198 C.ar 1 ****1 -0.0538 22 C20 -3.5986 -1.0774 0.3432 C.2 1 ****1 0.3389 23 O2 -3.3681 -2.4189 0.3736 O.3 1 ****1 -0.4645 24 O3 -4.6833 -0.5272 0.4257 O.2 1 ****1 -0.2450 25 C21 1.8826 -6.8515 -1.1409 C.3 1 ****1 -0.0397 26 C22 -4.5194 -3.2307 0.5494 C.3 1 ****1 0.0820 27 H -3.1675 1.5519 0.1981 H 1 ****1 0.0626 28 H -1.0928 -2.1042 0.1880 H 1 ****1 0.0632 29 H -1.0591 2.7427 0.0309 H 1 ****1 0.0637 30 H 3.4520 -0.9877 -0.0288 H 1 ****1 0.0599 31 H 3.7406 1.3659 -1.3843 H 1 ****1 0.0294 32 H 4.6534 1.6629 0.0241 H 1 ****1 0.0294 33 H 3.4488 3.7036 -1.2685 H 1 ****1 0.0359 34 H 3.5075 3.7639 0.4324 H 1 ****1 0.0359 35 H 2.1143 0.6143 2.4744 H 1 ****1 0.0254 36 H 2.8122 2.1904 2.1886 H 1 ****1 0.0254 37 H 3.8293 0.7697 2.1784 H 1 ****1 0.0254 38 H 1.6245 -2.4085 -2.4267 H 1 ****1 0.0624 39 H 1.8293 -4.7795 -2.8853 H 1 ****1 0.0620 40 H 1.6437 -5.5925 1.2341 H 1 ****1 0.0620 41 H 1.4775 -3.2195 1.6961 H 1 ****1 0.0624 42 H 1.9366 -7.0120 -2.1974 H 1 ****1 0.0278 43 H 1.0400 -7.3774 -0.7429 H 1 ****1 0.0278 44 H 2.7782 -7.2113 -0.6792 H 1 ****1 0.0278 45 H -4.2312 -4.2611 0.5591 H 1 ****1 0.0661 46 H -5.2030 -3.0592 -0.2557 H 1 ****1 0.0661 47 H -4.9917 -2.9837 1.4772 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 1 28 22 24 2 29 23 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 25 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE DC-LH-0000715 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4461 0.8982 0.1887 C.ar 1 ****1 -0.0460 2 C2 -2.3933 -0.4962 0.2172 C.ar 1 ****1 0.0597 3 C3 -1.1560 -1.1462 0.1480 C.ar 1 ****1 -0.0383 4 C4 0.0378 -0.4098 0.0957 C.ar 1 ****1 0.0047 5 C5 -0.0171 1.0012 0.1117 C.ar 1 ****1 0.0449 6 C6 -1.2627 1.6420 0.1360 C.ar 1 ****1 -0.0389 7 C7 1.3393 -1.1080 -0.0536 C.2 1 ****1 -0.0108 8 C8 2.4623 -0.3757 0.0669 C.2 1 ****1 -0.0523 9 C9 2.4615 1.0835 0.4173 C.3 1 ****1 0.0589 10 N1 1.2005 1.7195 0.0765 N.am 1 ****1 -0.2614 11 C10 3.4553 1.9043 -0.4028 C.3 1 ****1 -0.0194 12 C11 2.8743 3.3136 -0.3349 C.3 1 ****1 0.0267 13 C12 1.3828 3.0633 -0.2635 C.2 1 ****1 0.2206 14 O1 0.5464 3.9232 -0.4901 O.2 1 ****1 -0.2752 15 C13 2.7571 1.2144 1.9251 C.3 1 ****1 -0.0395 16 C14 1.5223 -2.5470 -0.3107 C.ar 1 ****1 -0.0173 17 C15 1.6030 -3.4520 0.7530 C.ar 1 ****1 -0.0506 18 C16 1.7595 -4.8166 0.4993 C.ar 1 ****1 -0.0194 19 C17 1.8407 -5.2895 -0.8130 C.ar 1 ****1 0.1201 20 C18 1.7713 -4.3833 -1.8727 C.ar 1 ****1 -0.0194 21 C19 1.6104 -3.0180 -1.6234 C.ar 1 ****1 -0.0506 22 C20 -3.6561 -1.2642 0.3279 C.2 1 ****1 0.3389 23 O2 -4.7353 -0.8776 -0.0951 O.2 1 ****1 -0.2450 24 O3 1.9839 -6.6450 -0.9322 O.3 1 ****1 -0.4951 25 C21 2.0421 -7.1586 -2.2581 C.3 1 ****1 0.0788 26 O4 -3.4204 -2.3966 1.0337 O.3 1 ****1 -0.4645 27 C22 -4.5778 -3.1822 1.3206 C.3 1 ****1 0.0820 28 H -3.3583 1.3805 0.2065 H 1 ****1 0.0626 29 H -1.1209 -2.1775 0.1352 H 1 ****1 0.0632 30 H -1.3075 2.6728 0.1148 H 1 ****1 0.0637 31 H 3.3698 -0.8413 -0.0896 H 1 ****1 0.0599 32 H 3.5009 1.5553 -1.4133 H 1 ****1 0.0294 33 H 4.4581 1.8433 -0.0345 H 1 ****1 0.0294 34 H 3.1285 3.8769 -1.2085 H 1 ****1 0.0359 35 H 3.2464 3.8840 0.4903 H 1 ****1 0.0359 36 H 2.0503 0.6325 2.4790 H 1 ****1 0.0254 37 H 2.6796 2.2412 2.2160 H 1 ****1 0.0254 38 H 3.7465 0.8603 2.1267 H 1 ****1 0.0254 39 H 1.5469 -3.1113 1.7255 H 1 ****1 0.0625 40 H 1.8155 -5.4807 1.2872 H 1 ****1 0.0654 41 H 1.8391 -4.7234 -2.8447 H 1 ****1 0.0654 42 H 1.5565 -2.3545 -2.4120 H 1 ****1 0.0625 43 H 2.1540 -8.2221 -2.2241 H 1 ****1 0.0660 44 H 2.8768 -6.7283 -2.7709 H 1 ****1 0.0660 45 H 1.1391 -6.9114 -2.7763 H 1 ****1 0.0660 46 H -4.2910 -4.0497 1.8775 H 1 ****1 0.0661 47 H -5.0405 -3.4836 0.4041 H 1 ****1 0.0661 48 H -5.2692 -2.6019 1.8952 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 26 1 29 24 25 1 30 27 26 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 27 46 1 50 27 47 1 51 27 48 1 @MOLECULE DC-LH-0000716 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3699 0.7430 0.2385 C.ar 1 ****1 -0.0478 2 C2 -2.3060 -0.6517 0.2803 C.ar 1 ****1 0.0372 3 C3 -1.0608 -1.2873 0.2298 C.ar 1 ****1 -0.0401 4 C4 0.1227 -0.5360 0.1306 C.ar 1 ****1 0.0046 5 C5 0.0503 0.8739 0.1028 C.ar 1 ****1 0.0449 6 C6 -1.1995 1.5008 0.1382 C.ar 1 ****1 -0.0389 7 C7 1.4331 -1.2185 -0.0284 C.2 1 ****1 -0.0109 8 C8 2.5463 -0.4685 0.0853 C.2 1 ****1 -0.0523 9 C9 2.5230 0.9997 0.4065 C.3 1 ****1 0.0589 10 N1 1.2576 1.6044 0.0269 N.am 1 ****1 -0.2614 11 C10 3.5174 1.8139 -0.4213 C.3 1 ****1 -0.0194 12 C11 2.9069 3.2124 -0.4212 C.3 1 ****1 0.0267 13 C12 1.4198 2.9354 -0.3668 C.2 1 ****1 0.2206 14 O1 0.5712 3.7666 -0.6462 O.2 1 ****1 -0.2752 15 C13 2.7905 1.1833 1.9136 C.3 1 ****1 -0.0395 16 C14 1.6239 -2.6506 -0.3255 C.ar 1 ****1 -0.0175 17 C15 1.7776 -3.5769 0.7114 C.ar 1 ****1 -0.0538 18 C16 1.9256 -4.9358 0.4231 C.ar 1 ****1 -0.0583 19 C17 1.9369 -5.3833 -0.9039 C.ar 1 ****1 -0.0504 20 C18 1.7761 -4.4542 -1.9385 C.ar 1 ****1 -0.0583 21 C19 1.6250 -3.0955 -1.6520 C.ar 1 ****1 -0.0538 22 C20 -3.5752 -1.4172 0.3930 C.2 1 ****1 0.2416 23 N2 -3.5795 -2.7032 -0.0717 N.am 1 ****1 -0.3253 24 O2 -4.5910 -0.9134 0.8542 O.2 1 ****1 -0.2704 25 C21 2.0581 -6.8479 -1.2065 C.3 1 ****1 -0.0397 26 H -3.2858 1.2165 0.2820 H 1 ****1 0.0626 27 H -1.0109 -2.3175 0.2658 H 1 ****1 0.0632 28 H -1.2580 2.5300 0.0900 H 1 ****1 0.0636 29 H 3.4611 -0.9250 -0.0552 H 1 ****1 0.0599 30 H 3.5944 1.4288 -1.4166 H 1 ****1 0.0294 31 H 4.5116 1.7897 -0.0265 H 1 ****1 0.0294 32 H 3.1663 3.7452 -1.3121 H 1 ****1 0.0359 33 H 3.2517 3.8227 0.3872 H 1 ****1 0.0359 34 H 2.0849 0.6062 2.4740 H 1 ****1 0.0254 35 H 2.6896 2.2172 2.1704 H 1 ****1 0.0254 36 H 3.7825 0.8541 2.1425 H 1 ****1 0.0254 37 H 1.7816 -3.2556 1.6921 H 1 ****1 0.0624 38 H 2.0274 -5.6148 1.1936 H 1 ****1 0.0620 39 H 1.7692 -4.7751 -2.9193 H 1 ****1 0.0620 40 H 1.5138 -2.4171 -2.4217 H 1 ****1 0.0624 41 H -2.7555 -3.0962 -0.4402 H 1 ****1 0.1453 42 H -4.4066 -3.2360 -0.0379 H 1 ****1 0.1453 43 H 2.1733 -7.3925 -0.2927 H 1 ****1 0.0278 44 H 2.9112 -7.0137 -1.8306 H 1 ****1 0.0278 45 H 1.1760 -7.1818 -1.7119 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0000717 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3614 0.7879 0.1513 C.ar 1 ****1 -0.0478 2 C2 -2.3027 -0.6040 0.0515 C.ar 1 ****1 0.0374 3 C3 -1.0582 -1.2426 -0.0137 C.ar 1 ****1 -0.0401 4 C4 0.1339 -0.4974 -0.0004 C.ar 1 ****1 0.0046 5 C5 0.0645 0.9101 0.0952 C.ar 1 ****1 0.0449 6 C6 -1.1841 1.5388 0.1625 C.ar 1 ****1 -0.0389 7 C7 1.4486 -1.1684 -0.1727 C.2 1 ****1 -0.0109 8 C8 2.5599 -0.4249 -0.0057 C.2 1 ****1 -0.0523 9 C9 2.5407 1.0198 0.4043 C.3 1 ****1 0.0589 10 N1 1.2696 1.6486 0.0947 N.am 1 ****1 -0.2614 11 C10 3.5168 1.8899 -0.3876 C.3 1 ****1 -0.0194 12 C11 2.9117 3.2859 -0.2668 C.3 1 ****1 0.0267 13 C12 1.4266 3.0058 -0.2010 C.2 1 ****1 0.2206 14 O1 0.5734 3.8572 -0.4023 O.2 1 ****1 -0.2752 15 C13 2.8416 1.1035 1.9145 C.3 1 ****1 -0.0395 16 C14 1.6578 -2.5922 -0.4990 C.ar 1 ****1 -0.0175 17 C15 1.7547 -3.0063 -1.8315 C.ar 1 ****1 -0.0538 18 C16 1.9417 -4.3571 -2.1370 C.ar 1 ****1 -0.0583 19 C17 2.0262 -5.3106 -1.1155 C.ar 1 ****1 -0.0504 20 C18 1.9457 -4.8905 0.2178 C.ar 1 ****1 -0.0583 21 C19 1.7610 -3.5406 0.5248 C.ar 1 ****1 -0.0538 22 C20 -3.5393 -1.4333 0.0376 C.2 1 ****1 0.2439 23 N2 -4.6609 -0.8386 -0.5039 N.am 1 ****1 -0.3144 24 O2 -3.5200 -2.5802 0.4679 O.2 1 ****1 -0.2702 25 C21 2.2335 -6.7622 -1.4327 C.3 1 ****1 -0.0397 26 C22 -5.9021 -1.5620 -0.6094 C.3 1 ****1 0.0004 27 H -3.2757 1.2620 0.2168 H 1 ****1 0.0626 28 H -1.0156 -2.2721 -0.0722 H 1 ****1 0.0632 29 H -1.2352 2.5679 0.2209 H 1 ****1 0.0636 30 H 3.4751 -0.8731 -0.1685 H 1 ****1 0.0599 31 H 3.5654 1.5794 -1.4104 H 1 ****1 0.0294 32 H 4.5213 1.8337 -0.0235 H 1 ****1 0.0294 33 H 3.1530 3.8852 -1.1198 H 1 ****1 0.0359 34 H 3.2764 3.8330 0.5773 H 1 ****1 0.0359 35 H 2.1491 0.4890 2.4508 H 1 ****1 0.0254 36 H 2.7459 2.1178 2.2416 H 1 ****1 0.0254 37 H 3.8387 0.7619 2.0990 H 1 ****1 0.0254 38 H 1.6877 -2.3117 -2.5919 H 1 ****1 0.0624 39 H 2.0181 -4.6538 -3.1225 H 1 ****1 0.0620 40 H 2.0235 -5.5832 0.9788 H 1 ****1 0.0620 41 H 1.7005 -3.2414 1.5106 H 1 ****1 0.0624 42 H -4.6121 0.0918 -0.8222 H 1 ****1 0.1487 43 H 2.2693 -6.8938 -2.4939 H 1 ****1 0.0278 44 H 1.4243 -7.3345 -1.0294 H 1 ****1 0.0278 45 H 3.1547 -7.0936 -1.0009 H 1 ****1 0.0278 46 H -5.7735 -2.5497 -0.2186 H 1 ****1 0.0426 47 H -6.1948 -1.6202 -1.6369 H 1 ****1 0.0426 48 H -6.6599 -1.0534 -0.0509 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000718 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9995 1.1270 0.1889 C.ar 1 ****1 -0.0478 2 C2 -2.0435 -0.2689 0.3076 C.ar 1 ****1 0.0376 3 C3 -0.8375 -0.9788 0.3216 C.ar 1 ****1 -0.0401 4 C4 0.3945 -0.3347 0.1346 C.ar 1 ****1 0.0046 5 C5 0.4234 1.0763 0.0645 C.ar 1 ****1 0.0449 6 C6 -0.7762 1.7951 0.0753 C.ar 1 ****1 -0.0389 7 C7 1.6438 -1.1296 -0.0578 C.2 1 ****1 -0.0109 8 C8 2.8068 -0.4558 0.0516 C.2 1 ****1 -0.0523 9 C9 2.8882 1.0080 0.4004 C.3 1 ****1 0.0589 10 N1 1.6817 1.7141 0.0022 N.am 1 ****1 -0.2614 11 C10 3.9565 1.7690 -0.3855 C.3 1 ****1 -0.0194 12 C11 3.4544 3.2106 -0.3488 C.3 1 ****1 0.0267 13 C12 1.9479 3.0470 -0.3351 C.2 1 ****1 0.2206 14 O1 1.1752 3.9492 -0.5890 O.2 1 ****1 -0.2752 15 C13 3.1349 1.1417 1.9174 C.3 1 ****1 -0.0395 16 C14 1.7314 -2.5761 -0.3934 C.ar 1 ****1 -0.0175 17 C15 1.7349 -3.0054 -1.7284 C.ar 1 ****1 -0.0538 18 C16 1.8314 -4.3701 -2.0459 C.ar 1 ****1 -0.0583 19 C17 1.8957 -5.3349 -1.0344 C.ar 1 ****1 -0.0504 20 C18 1.9060 -4.9066 0.2981 C.ar 1 ****1 -0.0583 21 C19 1.8406 -3.5417 0.6151 C.ar 1 ****1 -0.0538 22 C20 -3.3809 -0.9139 0.4917 C.2 1 ****1 0.2462 23 N2 -3.6349 -2.2224 0.0636 N.am 1 ****1 -0.3036 24 O2 -4.2515 -0.2318 1.0368 O.2 1 ****1 -0.2700 25 C21 2.0283 -6.7969 -1.3587 C.3 1 ****1 -0.0397 26 C22 -4.9371 -2.7996 0.3582 C.3 1 ****1 0.0031 27 C23 -2.7621 -3.0502 -0.7562 C.3 1 ****1 0.0031 28 H -2.8787 1.6673 0.1854 H 1 ****1 0.0626 29 H -0.8549 -1.9995 0.4731 H 1 ****1 0.0632 30 H -0.7586 2.8241 -0.0010 H 1 ****1 0.0636 31 H 3.6869 -0.9694 -0.1121 H 1 ****1 0.0599 32 H 4.0211 1.4106 -1.3916 H 1 ****1 0.0294 33 H 4.9389 1.6559 0.0231 H 1 ****1 0.0294 34 H 3.7745 3.7515 -1.2147 H 1 ****1 0.0359 35 H 3.8258 3.7652 0.4876 H 1 ****1 0.0359 36 H 2.3790 0.6037 2.4505 H 1 ****1 0.0254 37 H 3.1004 2.1745 2.1948 H 1 ****1 0.0254 38 H 4.0965 0.7394 2.1592 H 1 ****1 0.0254 39 H 1.6658 -2.3096 -2.4874 H 1 ****1 0.0624 40 H 1.8550 -4.6642 -3.0348 H 1 ****1 0.0620 41 H 1.9624 -5.6037 1.0569 H 1 ****1 0.0620 42 H 1.8734 -3.2456 1.6031 H 1 ****1 0.0624 43 H 1.9995 -6.9309 -2.4199 H 1 ****1 0.0278 44 H 1.2212 -7.3366 -0.9091 H 1 ****1 0.0278 45 H 2.9585 -7.1638 -0.9781 H 1 ****1 0.0278 46 H -5.5004 -2.1193 0.9622 H 1 ****1 0.0428 47 H -4.8076 -3.7215 0.8857 H 1 ****1 0.0428 48 H -5.4613 -2.9826 -0.5564 H 1 ****1 0.0428 49 H -1.8345 -2.5412 -0.9159 H 1 ****1 0.0428 50 H -3.2319 -3.2395 -1.6987 H 1 ****1 0.0428 51 H -2.5782 -3.9784 -0.2566 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 23 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000719 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3324 0.8316 0.1247 C.ar 1 ****1 -0.0478 2 C2 -2.2587 -0.5522 -0.0346 C.ar 1 ****1 0.0374 3 C3 -1.0087 -1.1740 -0.1514 C.ar 1 ****1 -0.0401 4 C4 0.1752 -0.4250 -0.1089 C.ar 1 ****1 0.0046 5 C5 0.0923 0.9754 0.0396 C.ar 1 ****1 0.0449 6 C6 -1.1610 1.5921 0.1464 C.ar 1 ****1 -0.0389 7 C7 1.4911 -1.0952 -0.2824 C.2 1 ****1 -0.0109 8 C8 2.5967 -0.3485 -0.0953 C.2 1 ****1 -0.0523 9 C9 2.5665 1.0904 0.3423 C.3 1 ****1 0.0589 10 N1 1.2931 1.7183 0.0513 N.am 1 ****1 -0.2614 11 C10 3.5342 1.9874 -0.4276 C.3 1 ****1 -0.0194 12 C11 2.9196 3.3759 -0.2669 C.3 1 ****1 0.0267 13 C12 1.4361 3.0874 -0.2026 C.2 1 ****1 0.2206 14 O1 0.5804 3.9361 -0.3717 O.2 1 ****1 -0.2752 15 C13 2.8616 1.1428 1.8557 C.3 1 ****1 -0.0395 16 C14 1.7020 -2.5317 -0.5634 C.ar 1 ****1 -0.0175 17 C15 1.8514 -2.9978 -1.8736 C.ar 1 ****1 -0.0538 18 C16 2.0206 -4.3651 -2.1208 C.ar 1 ****1 -0.0583 19 C17 2.0323 -5.2839 -1.0639 C.ar 1 ****1 -0.0504 20 C18 1.9078 -4.8120 0.2477 C.ar 1 ****1 -0.0583 21 C19 1.7415 -3.4472 0.4961 C.ar 1 ****1 -0.0538 22 C20 -3.5109 -1.3552 -0.0519 C.2 1 ****1 0.2441 23 N2 -3.4559 -2.5182 -0.7909 N.am 1 ****1 -0.3116 24 O2 -4.5049 -0.9701 0.5512 O.2 1 ****1 -0.2702 25 C21 2.2121 -6.7523 -1.3182 C.3 1 ****1 -0.0397 26 C22 -4.5921 -3.3989 -0.9295 C.3 1 ****1 0.0091 27 C23 -5.4619 -2.9909 -2.1021 C.3 1 ****1 -0.0495 28 H -3.2502 1.2925 0.2262 H 1 ****1 0.0626 29 H -0.9590 -2.1979 -0.2705 H 1 ****1 0.0632 30 H -1.2193 2.6181 0.2420 H 1 ****1 0.0636 31 H 3.5154 -0.7880 -0.2616 H 1 ****1 0.0599 32 H 3.5821 1.7053 -1.4586 H 1 ****1 0.0294 33 H 4.5401 1.9280 -0.0679 H 1 ****1 0.0294 34 H 3.1540 3.9992 -1.1044 H 1 ****1 0.0359 35 H 3.2841 3.9011 0.5911 H 1 ****1 0.0359 36 H 2.1739 0.5088 2.3754 H 1 ****1 0.0254 37 H 2.7539 2.1483 2.2055 H 1 ****1 0.0254 38 H 3.8616 0.8076 2.0359 H 1 ****1 0.0254 39 H 1.8369 -2.3311 -2.6612 H 1 ****1 0.0624 40 H 2.1379 -4.6990 -3.0902 H 1 ****1 0.0620 41 H 1.9390 -5.4765 1.0367 H 1 ****1 0.0620 42 H 1.6470 -3.1110 1.4673 H 1 ****1 0.0624 43 H -2.6127 -2.7565 -1.2397 H 1 ****1 0.1490 44 H 2.2887 -6.9251 -2.3714 H 1 ****1 0.0278 45 H 1.3709 -7.2873 -0.9294 H 1 ****1 0.0278 46 H 3.1047 -7.0913 -0.8353 H 1 ****1 0.0278 47 H -5.1747 -3.3609 -0.0328 H 1 ****1 0.0459 48 H -4.2323 -4.3915 -1.1037 H 1 ****1 0.0459 49 H -5.8309 -1.9990 -1.9443 H 1 ****1 0.0245 50 H -6.2856 -3.6685 -2.1879 H 1 ****1 0.0245 51 H -4.8832 -3.0172 -3.0017 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000720 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7278 1.9166 -0.5752 C.ar 1 ****1 -0.0478 2 C2 -0.9969 0.5632 -0.3698 C.ar 1 ****1 0.0376 3 C3 0.0940 -0.3320 -0.3389 C.ar 1 ****1 -0.0401 4 C4 1.4226 0.1327 -0.4095 C.ar 1 ****1 0.0046 5 C5 1.6525 1.5278 -0.4654 C.ar 1 ****1 0.0449 6 C6 0.5774 2.4034 -0.5771 C.ar 1 ****1 -0.0389 7 C7 2.5866 -0.8039 -0.4502 C.2 1 ****1 -0.0109 8 C8 3.7938 -0.2810 -0.1426 C.2 1 ****1 -0.0523 9 C9 3.9908 1.1621 0.2468 C.3 1 ****1 0.0589 10 N1 2.9764 2.0004 -0.3673 N.am 1 ****1 -0.2614 11 C10 5.2726 1.7848 -0.3067 C.3 1 ****1 -0.0194 12 C11 4.9413 3.2738 -0.3782 C.3 1 ****1 0.0267 13 C12 3.4490 3.2888 -0.6501 C.2 1 ****1 0.2206 14 O1 2.8477 4.2628 -1.0322 O.2 1 ****1 -0.2752 15 C13 3.9379 1.2825 1.7851 C.3 1 ****1 -0.0395 16 C14 2.5440 -2.2543 -0.7575 C.ar 1 ****1 -0.0175 17 C15 2.3416 -3.1832 0.2701 C.ar 1 ****1 -0.0538 18 C16 2.3036 -4.5562 -0.0028 C.ar 1 ****1 -0.0583 19 C17 2.4738 -5.0308 -1.3084 C.ar 1 ****1 -0.0504 20 C18 2.6776 -4.1047 -2.3382 C.ar 1 ****1 -0.0583 21 C19 2.7206 -2.7286 -2.0645 C.ar 1 ****1 -0.0538 22 C20 -2.3980 0.0273 -0.2704 C.2 1 ****1 0.2466 23 N2 -3.4496 0.7397 0.3550 N.am 1 ****1 -0.2981 24 O2 -2.5805 -1.0886 -0.7651 O.2 1 ****1 -0.2700 25 C21 2.3818 -6.5036 -1.5912 C.3 1 ****1 -0.0397 26 C22 -4.8029 0.1500 0.2983 C.3 1 ****1 0.0121 27 C23 -5.4440 -0.1431 1.6523 C.3 1 ****1 -0.0493 28 C24 -3.3536 2.0490 1.0231 C.3 1 ****1 0.0121 29 C25 -4.2602 3.0958 0.3779 C.3 1 ****1 -0.0493 30 H -1.5114 2.5703 -0.7289 H 1 ****1 0.0626 31 H -0.0846 -1.3456 -0.2631 H 1 ****1 0.0632 32 H 0.7474 3.4178 -0.6617 H 1 ****1 0.0636 33 H 4.6200 -0.8985 -0.1758 H 1 ****1 0.0599 34 H 5.4989 1.3959 -1.2775 H 1 ****1 0.0294 35 H 6.1319 1.5768 0.2962 H 1 ****1 0.0294 36 H 5.4798 3.7483 -1.1718 H 1 ****1 0.0359 37 H 5.2093 3.8048 0.5112 H 1 ****1 0.0359 38 H 3.0332 0.8401 2.1466 H 1 ****1 0.0254 39 H 3.9658 2.3153 2.0632 H 1 ****1 0.0254 40 H 4.7781 0.7754 2.2117 H 1 ****1 0.0254 41 H 2.2191 -2.8523 1.2399 H 1 ****1 0.0624 42 H 2.1483 -5.2255 0.7672 H 1 ****1 0.0620 43 H 2.7974 -4.4369 -3.3079 H 1 ****1 0.0620 44 H 2.8839 -2.0596 -2.8332 H 1 ****1 0.0624 45 H 2.2256 -7.0337 -0.6750 H 1 ****1 0.0278 46 H 3.2913 -6.8371 -2.0456 H 1 ****1 0.0278 47 H 1.5629 -6.6889 -2.2545 H 1 ****1 0.0278 48 H -4.7400 -0.7704 -0.2438 H 1 ****1 0.0462 49 H -5.4255 0.8825 -0.1715 H 1 ****1 0.0462 50 H -4.8612 -0.8745 2.1721 H 1 ****1 0.0245 51 H -6.4356 -0.5169 1.5040 H 1 ****1 0.0245 52 H -5.4847 0.7567 2.2299 H 1 ****1 0.0245 53 H -2.3408 2.3899 0.9686 H 1 ****1 0.0462 54 H -3.6688 1.9231 2.0379 H 1 ****1 0.0462 55 H -3.9669 3.2424 -0.6407 H 1 ****1 0.0245 56 H -4.1735 4.0197 0.9105 H 1 ****1 0.0245 57 H -5.2750 2.7584 0.4118 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 23 28 1 31 26 27 1 32 28 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE DC-LH-0000721 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2422 0.8713 -0.0150 C.ar 1 ****1 -0.0478 2 C2 -2.1761 -0.5205 -0.1142 C.ar 1 ****1 0.0374 3 C3 -0.9230 -1.1446 -0.1684 C.ar 1 ****1 -0.0401 4 C4 0.2621 -0.3861 -0.1293 C.ar 1 ****1 0.0046 5 C5 0.1823 1.0174 -0.0014 C.ar 1 ****1 0.0449 6 C6 -1.0730 1.6336 0.0431 C.ar 1 ****1 -0.0389 7 C7 1.5823 -1.0465 -0.3068 C.2 1 ****1 -0.0109 8 C8 2.6879 -0.2979 -0.1257 C.2 1 ****1 -0.0523 9 C9 2.6586 1.1333 0.3311 C.3 1 ****1 0.0589 10 N1 1.3814 1.7637 0.0425 N.am 1 ****1 -0.2614 11 C10 3.6257 2.0421 -0.4267 C.3 1 ****1 -0.0194 12 C11 3.0123 3.4277 -0.2400 C.3 1 ****1 0.0267 13 C12 1.5327 3.1349 -0.1831 C.2 1 ****1 0.2206 14 O1 0.6742 3.9951 -0.3382 O.2 1 ****1 -0.2752 15 C13 2.9601 1.1587 1.8438 C.3 1 ****1 -0.0395 16 C14 1.8035 -2.4640 -0.6552 C.ar 1 ****1 -0.0175 17 C15 1.8998 -3.4286 0.3550 C.ar 1 ****1 -0.0538 18 C16 2.1170 -4.7703 0.0315 C.ar 1 ****1 -0.0583 19 C17 2.2548 -5.1636 -1.3047 C.ar 1 ****1 -0.0504 20 C18 2.1418 -4.1991 -2.3140 C.ar 1 ****1 -0.0583 21 C19 1.9218 -2.8569 -1.9922 C.ar 1 ****1 -0.0538 22 C20 -3.4548 -1.2878 -0.1171 C.2 1 ****1 0.2441 23 N2 -3.4288 -2.5440 -0.6840 N.am 1 ****1 -0.3113 24 O2 -4.4686 -0.7874 0.3619 O.2 1 ****1 -0.2702 25 C21 2.4729 -6.6053 -1.6592 C.3 1 ****1 -0.0397 26 C22 -4.6185 -3.3679 -0.7721 C.3 1 ****1 0.0116 27 C23 -5.4256 -3.1123 -2.0436 C.3 1 ****1 -0.0402 28 C24 -4.6280 -3.4007 -3.3075 C.3 1 ****1 -0.0639 29 H -3.1613 1.3396 0.0157 H 1 ****1 0.0626 30 H -0.8682 -2.1728 -0.2378 H 1 ****1 0.0632 31 H -1.1357 2.6609 0.1195 H 1 ****1 0.0636 32 H 3.6058 -0.7316 -0.3111 H 1 ****1 0.0599 33 H 3.6703 1.7776 -1.4625 H 1 ****1 0.0294 34 H 4.6329 1.9754 -0.0718 H 1 ****1 0.0294 35 H 3.2470 4.0672 -1.0651 H 1 ****1 0.0359 36 H 3.3763 3.9382 0.6271 H 1 ****1 0.0359 37 H 2.2732 0.5172 2.3552 H 1 ****1 0.0254 38 H 2.8561 2.1582 2.2115 H 1 ****1 0.0254 39 H 3.9602 0.8184 2.0139 H 1 ****1 0.0254 40 H 1.8100 -3.1470 1.3438 H 1 ****1 0.0624 41 H 2.1761 -5.4758 0.7824 H 1 ****1 0.0620 42 H 2.2217 -4.4818 -3.3033 H 1 ****1 0.0620 43 H 1.8464 -2.1535 -2.7436 H 1 ****1 0.0624 44 H -2.5787 -2.8914 -1.0389 H 1 ****1 0.1490 45 H 2.5335 -7.1876 -0.7635 H 1 ****1 0.0278 46 H 3.3848 -6.7030 -2.2105 H 1 ****1 0.0278 47 H 1.6561 -6.9534 -2.2562 H 1 ****1 0.0278 48 H -5.2400 -3.1617 0.0741 H 1 ****1 0.0462 49 H -4.3008 -4.3895 -0.7933 H 1 ****1 0.0462 50 H -5.7301 -2.0866 -2.0564 H 1 ****1 0.0278 51 H -6.2678 -3.7723 -2.0326 H 1 ****1 0.0278 52 H -3.7764 -2.7541 -3.3471 H 1 ****1 0.0230 53 H -5.2449 -3.2310 -4.1651 H 1 ****1 0.0230 54 H -4.3020 -4.4198 -3.2987 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0000722 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2414 0.7834 0.0843 C.ar 1 ****1 -0.0478 2 C2 -2.1584 -0.5814 -0.2024 C.ar 1 ****1 0.0374 3 C3 -0.8993 -1.1773 -0.3740 C.ar 1 ****1 -0.0401 4 C4 0.2809 -0.4153 -0.2788 C.ar 1 ****1 0.0046 5 C5 0.1752 0.9734 -0.0400 C.ar 1 ****1 0.0449 6 C6 -1.0831 1.5576 0.1420 C.ar 1 ****1 -0.0389 7 C7 1.6197 -1.0389 -0.4884 C.2 1 ****1 -0.0109 8 C8 2.7075 -0.2703 -0.2759 C.2 1 ****1 -0.0523 9 C9 2.6449 1.1387 0.2479 C.3 1 ****1 0.0589 10 N1 1.3537 1.7498 -0.0037 N.am 1 ****1 -0.2614 11 C10 3.5919 2.1141 -0.4512 C.3 1 ****1 -0.0194 12 C11 2.9337 3.4713 -0.2080 C.3 1 ****1 0.0267 13 C12 1.4614 3.1324 -0.1692 C.2 1 ****1 0.2206 14 O1 0.5737 3.9708 -0.2850 O.2 1 ****1 -0.2752 15 C13 2.9306 1.0988 1.7636 C.3 1 ****1 -0.0395 16 C14 1.8719 -2.4586 -0.8208 C.ar 1 ****1 -0.0175 17 C15 2.0382 -2.8694 -2.1468 C.ar 1 ****1 -0.0538 18 C16 2.1984 -4.2263 -2.4512 C.ar 1 ****1 -0.0583 19 C17 2.1882 -5.1908 -1.4359 C.ar 1 ****1 -0.0504 20 C18 2.0901 -4.7714 -0.1047 C.ar 1 ****1 -0.0583 21 C19 1.9277 -3.4167 0.2007 C.ar 1 ****1 -0.0538 22 C20 -3.3853 -1.4249 -0.3011 C.2 1 ****1 0.2441 23 N2 -4.5386 -0.7720 -0.6783 N.am 1 ****1 -0.3111 24 O2 -3.3328 -2.6282 -0.0739 O.2 1 ****1 -0.2702 25 C21 2.2998 -6.6523 -1.7597 C.3 1 ****1 -0.0397 26 C22 -5.7942 -1.4699 -0.8177 C.3 1 ****1 0.0147 27 C23 -6.8581 -0.4935 -1.2148 C.3 1 ****1 -0.0254 28 C24 -7.1970 0.6837 -0.3303 C.3 1 ****1 -0.0485 29 C25 -8.1752 -0.4462 -0.4801 C.3 1 ****1 -0.0485 30 H -3.1614 1.2192 0.2536 H 1 ****1 0.0626 31 H -0.8376 -2.1881 -0.5727 H 1 ****1 0.0632 32 H -1.1547 2.5715 0.3207 H 1 ****1 0.0636 33 H 3.6353 -0.6714 -0.4844 H 1 ****1 0.0599 34 H 3.6582 1.9015 -1.4977 H 1 ****1 0.0294 35 H 4.5955 2.0618 -0.0839 H 1 ****1 0.0294 36 H 3.1508 4.1523 -1.0042 H 1 ****1 0.0359 37 H 3.2791 3.9543 0.6822 H 1 ****1 0.0359 38 H 2.2593 0.4119 2.2351 H 1 ****1 0.0254 39 H 2.7916 2.0752 2.1785 H 1 ****1 0.0254 40 H 3.9392 0.7816 1.9281 H 1 ****1 0.0254 41 H 2.0430 -2.1689 -2.9046 H 1 ****1 0.0624 42 H 2.3252 -4.5186 -3.4328 H 1 ****1 0.0620 43 H 2.1378 -5.4664 0.6567 H 1 ****1 0.0620 44 H 1.8484 -3.1199 1.1859 H 1 ****1 0.0624 45 H -4.5052 0.1956 -0.8572 H 1 ****1 0.1490 46 H 2.3645 -6.7787 -2.8203 H 1 ****1 0.0278 47 H 1.4366 -7.1662 -1.3913 H 1 ****1 0.0278 48 H 3.1778 -7.0538 -1.2984 H 1 ****1 0.0278 49 H -6.0562 -1.9252 0.1145 H 1 ****1 0.0465 50 H -5.7033 -2.2276 -1.5677 H 1 ****1 0.0465 51 H -6.5627 -0.6144 -2.2361 H 1 ****1 0.0316 52 H -7.4101 1.6369 -0.7672 H 1 ****1 0.0269 53 H -6.7230 1.1686 0.4974 H 1 ****1 0.0269 54 H -9.0849 -0.2969 -1.0232 H 1 ****1 0.0269 55 H -8.6857 -1.0980 0.1977 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 27 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 20 43 1 48 21 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @MOLECULE DC-LH-0000723 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0931 0.9231 -0.0140 C.ar 1 ****1 -0.0478 2 C2 -1.9831 -0.4459 -0.2653 C.ar 1 ****1 0.0374 3 C3 -0.7173 -1.0181 -0.4350 C.ar 1 ****1 -0.0401 4 C4 0.4405 -0.2285 -0.3779 C.ar 1 ****1 0.0046 5 C5 0.3248 1.1526 -0.1118 C.ar 1 ****1 0.0449 6 C6 -0.9448 1.7203 0.0507 C.ar 1 ****1 -0.0389 7 C7 1.7663 -0.8276 -0.6788 C.2 1 ****1 -0.0109 8 C8 2.8583 -0.0849 -0.4157 C.2 1 ****1 -0.0523 9 C9 2.7939 1.2779 0.2145 C.3 1 ****1 0.0589 10 N1 1.5111 1.9163 -0.0292 N.am 1 ****1 -0.2614 11 C10 3.7636 2.2798 -0.4106 C.3 1 ****1 -0.0194 12 C11 3.1163 3.6269 -0.1015 C.3 1 ****1 0.0267 13 C12 1.6357 3.3057 -0.1162 C.2 1 ****1 0.2206 14 O1 0.7659 4.1538 -0.2049 O.2 1 ****1 -0.2752 15 C13 3.0569 1.1321 1.7265 C.3 1 ****1 -0.0395 16 C14 1.9966 -2.1684 -1.2502 C.ar 1 ****1 -0.0175 17 C15 2.0432 -2.3447 -2.6372 C.ar 1 ****1 -0.0538 18 C16 2.2437 -3.6171 -3.1785 C.ar 1 ****1 -0.0583 19 C17 2.3861 -4.7305 -2.3414 C.ar 1 ****1 -0.0504 20 C18 2.3578 -4.5479 -0.9536 C.ar 1 ****1 -0.0583 21 C19 2.1607 -3.2758 -0.4107 C.ar 1 ****1 -0.0538 22 C20 -3.2180 -1.2760 -0.3396 C.2 1 ****1 0.2443 23 N2 -3.1440 -2.3782 -1.1679 N.am 1 ****1 -0.3090 24 O2 -4.2160 -0.9589 0.2934 O.2 1 ****1 -0.2702 25 C21 2.6275 -6.0918 -2.9246 C.3 1 ****1 -0.0397 26 C22 -4.2759 -3.2614 -1.4019 C.3 1 ****1 0.0178 27 C23 -5.1311 -2.7492 -2.5579 C.3 1 ****1 -0.0469 28 C24 -3.7641 -4.6694 -1.6909 C.3 1 ****1 -0.0469 29 H -3.0233 1.3480 0.1245 H 1 ****1 0.0626 30 H -0.6348 -2.0328 -0.6041 H 1 ****1 0.0632 31 H -1.0344 2.7345 0.2194 H 1 ****1 0.0636 32 H 3.7844 -0.4702 -0.6586 H 1 ****1 0.0599 33 H 3.8465 2.1267 -1.4663 H 1 ****1 0.0294 34 H 4.7599 2.1946 -0.0297 H 1 ****1 0.0294 35 H 3.3600 4.3513 -0.8503 H 1 ****1 0.0359 36 H 3.4464 4.0506 0.8239 H 1 ****1 0.0359 37 H 2.3677 0.4271 2.1421 H 1 ****1 0.0254 38 H 2.9280 2.0810 2.2040 H 1 ****1 0.0254 39 H 4.0577 0.7872 1.8828 H 1 ****1 0.0254 40 H 1.9292 -1.5319 -3.2629 H 1 ****1 0.0624 41 H 2.2871 -3.7372 -4.2026 H 1 ****1 0.0620 42 H 2.4834 -5.3585 -0.3274 H 1 ****1 0.0620 43 H 2.1359 -3.1524 0.6136 H 1 ****1 0.0624 44 H -2.2908 -2.5742 -1.6184 H 1 ****1 0.1493 45 H 2.6131 -6.0299 -3.9927 H 1 ****1 0.0278 46 H 1.8608 -6.7618 -2.5958 H 1 ****1 0.0278 47 H 3.5808 -6.4545 -2.6012 H 1 ****1 0.0278 48 H -4.8918 -3.2836 -0.5272 H 1 ****1 0.0493 49 H -4.5413 -2.7154 -3.4501 H 1 ****1 0.0247 50 H -5.4885 -1.7669 -2.3292 H 1 ****1 0.0247 51 H -5.9628 -3.4061 -2.7048 H 1 ****1 0.0247 52 H -3.1475 -4.6523 -2.5652 H 1 ****1 0.0247 53 H -4.5945 -5.3245 -1.8529 H 1 ****1 0.0247 54 H -3.1915 -5.0189 -0.8573 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 26 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0000724 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2139 0.8584 0.2329 C.ar 1 ****1 -0.0478 2 C2 -2.1269 -0.5354 0.2368 C.ar 1 ****1 0.0374 3 C3 -0.8715 -1.1508 0.1525 C.ar 1 ****1 -0.0401 4 C4 0.3021 -0.3819 0.1017 C.ar 1 ****1 0.0046 5 C5 0.2058 1.0276 0.1201 C.ar 1 ****1 0.0449 6 C6 -1.0538 1.6352 0.1705 C.ar 1 ****1 -0.0389 7 C7 1.6248 -1.0403 -0.0611 C.2 1 ****1 -0.0109 8 C8 2.7233 -0.2718 0.0716 C.2 1 ****1 -0.0523 9 C9 2.6755 1.1897 0.4186 C.3 1 ****1 0.0589 10 N1 1.3996 1.7798 0.0563 N.am 1 ****1 -0.2614 11 C10 3.6549 2.0353 -0.3952 C.3 1 ****1 -0.0194 12 C11 3.0199 3.4224 -0.3711 C.3 1 ****1 0.0267 13 C12 1.5384 3.1183 -0.3202 C.2 1 ****1 0.2206 14 O1 0.6750 3.9392 -0.5864 O.2 1 ****1 -0.2752 15 C13 2.9390 1.3501 1.9290 C.3 1 ****1 -0.0395 16 C14 1.8551 -2.4671 -0.3622 C.ar 1 ****1 -0.0175 17 C15 1.9203 -2.9002 -1.6907 C.ar 1 ****1 -0.0538 18 C16 2.1542 -4.2463 -1.9832 C.ar 1 ****1 -0.0583 19 C17 2.3126 -5.1803 -0.9523 C.ar 1 ****1 -0.0504 20 C18 2.2562 -4.7432 0.3767 C.ar 1 ****1 -0.0583 21 C19 2.0257 -3.3959 0.6711 C.ar 1 ****1 -0.0538 22 C20 -3.3842 -1.3328 0.2873 C.2 1 ****1 0.2443 23 N2 -3.2822 -2.5725 0.8901 N.am 1 ****1 -0.3085 24 O2 -4.4266 -0.8697 -0.1625 O.2 1 ****1 -0.2702 25 C21 2.6062 -6.6170 -1.2673 C.3 1 ****1 -0.0397 26 C22 -4.3853 -3.4705 1.0031 C.3 1 ****1 0.0235 27 C23 -4.2046 -4.8046 1.6775 C.3 1 ****1 -0.0328 28 C24 -4.4188 -4.7379 0.1944 C.3 1 ****1 -0.0328 29 H -3.1377 1.3162 0.2762 H 1 ****1 0.0626 30 H -0.8085 -2.1805 0.1275 H 1 ****1 0.0632 31 H -1.1266 2.6646 0.1615 H 1 ****1 0.0636 32 H 3.6465 -0.7098 -0.0728 H 1 ****1 0.0599 33 H 3.7381 1.6686 -1.3970 H 1 ****1 0.0294 34 H 4.6495 2.0218 -0.0010 H 1 ****1 0.0294 35 H 3.2689 3.9747 -1.2531 H 1 ****1 0.0359 36 H 3.3548 4.0251 0.4471 H 1 ****1 0.0359 37 H 2.2433 0.7505 2.4781 H 1 ****1 0.0254 38 H 2.8202 2.3771 2.2048 H 1 ****1 0.0254 39 H 3.9365 1.0339 2.1526 H 1 ****1 0.0254 40 H 1.7949 -2.2222 -2.4585 H 1 ****1 0.0624 41 H 2.2108 -4.5543 -2.9665 H 1 ****1 0.0620 42 H 2.3857 -5.4204 1.1446 H 1 ****1 0.0620 43 H 1.9812 -3.0850 1.6542 H 1 ****1 0.0624 44 H -2.4112 -2.8476 1.2573 H 1 ****1 0.1493 45 H 2.6071 -6.7566 -2.3282 H 1 ****1 0.0278 46 H 1.8557 -7.2394 -0.8264 H 1 ****1 0.0278 47 H 3.5651 -6.8801 -0.8721 H 1 ****1 0.0278 48 H -5.0448 -2.6378 1.1311 H 1 ****1 0.0498 49 H -4.9742 -5.1917 2.3122 H 1 ****1 0.0284 50 H -3.4616 -5.2351 2.3159 H 1 ****1 0.0284 51 H -5.3410 -5.0780 -0.2284 H 1 ****1 0.0284 52 H -3.8911 -5.1017 -0.6624 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 26 1 33 1 29 1 34 3 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 23 44 1 49 25 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 @MOLECULE DC-LH-0000725 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1772 0.8409 0.0196 C.ar 1 ****1 -0.0478 2 C2 -2.0748 -0.4955 -0.3750 C.ar 1 ****1 0.0374 3 C3 -0.8118 -1.0729 -0.5540 C.ar 1 ****1 -0.0401 4 C4 0.3559 -0.3088 -0.3779 C.ar 1 ****1 0.0046 5 C5 0.2376 1.0525 -0.0170 C.ar 1 ****1 0.0449 6 C6 -1.0283 1.6122 0.1813 C.ar 1 ****1 -0.0389 7 C7 1.6948 -0.8923 -0.6536 C.2 1 ****1 -0.0109 8 C8 2.7777 -0.1444 -0.3620 C.2 1 ****1 -0.0523 9 C9 2.7123 1.2147 0.2761 C.3 1 ****1 0.0589 10 N1 1.4103 1.8295 0.1023 N.am 1 ****1 -0.2614 11 C10 3.6296 2.2438 -0.3854 C.3 1 ****1 -0.0194 12 C11 2.9731 3.5750 -0.0289 C.3 1 ****1 0.0267 13 C12 1.5041 3.2225 0.0253 C.2 1 ****1 0.2206 14 O1 0.6119 4.0563 -0.0207 O.2 1 ****1 -0.2752 15 C13 3.0500 1.0708 1.7737 C.3 1 ****1 -0.0395 16 C14 1.9606 -2.2372 -1.2028 C.ar 1 ****1 -0.0175 17 C15 2.0855 -2.4259 -2.5833 C.ar 1 ****1 -0.0538 18 C16 2.3436 -3.6984 -3.1011 C.ar 1 ****1 -0.0583 19 C17 2.4848 -4.7978 -2.2461 C.ar 1 ****1 -0.0504 20 C18 2.3558 -4.6071 -0.8649 C.ar 1 ****1 -0.0583 21 C19 2.0983 -3.3354 -0.3458 C.ar 1 ****1 -0.0538 22 C20 -3.2949 -1.3178 -0.6081 C.2 1 ****1 0.2443 23 N2 -4.4050 -0.6124 -1.0261 N.am 1 ****1 -0.3085 24 O2 -3.2680 -2.5308 -0.4521 O.2 1 ****1 -0.2702 25 C21 2.7568 -6.1693 -2.7906 C.3 1 ****1 -0.0397 26 C22 -5.6656 -1.2517 -1.3316 C.3 1 ****1 0.0234 27 C23 -6.7091 -0.2357 -1.8004 C.3 1 ****1 -0.0345 28 C24 -8.0667 -0.8342 -1.4389 C.3 1 ****1 -0.0513 29 C25 -7.7778 -2.0514 -0.5657 C.3 1 ****1 -0.0513 30 C26 -6.3358 -1.8833 -0.1148 C.3 1 ****1 -0.0345 31 H -3.1057 1.2575 0.1915 H 1 ****1 0.0626 32 H -0.7370 -2.0679 -0.8174 H 1 ****1 0.0632 33 H -1.1124 2.6051 0.4498 H 1 ****1 0.0636 34 H 3.7079 -0.5283 -0.5907 H 1 ****1 0.0599 35 H 3.6621 2.1036 -1.4457 H 1 ****1 0.0294 36 H 4.6452 2.1747 -0.0555 H 1 ****1 0.0294 37 H 3.1648 4.3123 -0.7802 H 1 ****1 0.0359 38 H 3.3406 3.9967 0.8833 H 1 ****1 0.0359 39 H 2.3987 0.3476 2.2183 H 1 ****1 0.0254 40 H 2.9205 2.0146 2.2608 H 1 ****1 0.0254 41 H 4.0652 0.7503 1.8812 H 1 ****1 0.0254 42 H 1.9867 -1.6217 -3.2225 H 1 ****1 0.0624 43 H 2.4307 -3.8284 -4.1211 H 1 ****1 0.0620 44 H 2.4514 -5.4116 -0.2256 H 1 ****1 0.0620 45 H 2.0094 -3.2053 0.6741 H 1 ****1 0.0624 46 H -4.3360 0.3652 -1.1202 H 1 ****1 0.1493 47 H 2.8234 -6.1228 -3.8575 H 1 ****1 0.0278 48 H 1.9612 -6.8282 -2.5113 H 1 ****1 0.0278 49 H 3.6796 -6.5351 -2.3912 H 1 ****1 0.0278 50 H -5.4031 -1.9799 -2.0703 H 1 ****1 0.0498 51 H -6.6367 -0.0885 -2.8577 H 1 ****1 0.0283 52 H -6.5644 0.7184 -1.3381 H 1 ****1 0.0283 53 H -8.5894 -1.1292 -2.3247 H 1 ****1 0.0266 54 H -8.6812 -0.1241 -0.9261 H 1 ****1 0.0266 55 H -7.8922 -2.9536 -1.1294 H 1 ****1 0.0266 56 H -8.4514 -2.1187 0.2630 H 1 ****1 0.0266 57 H -5.8937 -2.8290 0.1198 H 1 ****1 0.0283 58 H -6.2381 -1.2940 0.7730 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 26 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 23 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 @MOLECULE DC-LH-0000726 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2157 0.8899 -0.1221 C.ar 1 ****1 -0.0478 2 C2 -2.0855 -0.4737 -0.3839 C.ar 1 ****1 0.0374 3 C3 -0.8090 -1.0400 -0.4936 C.ar 1 ****1 -0.0401 4 C4 0.3429 -0.2484 -0.3679 C.ar 1 ****1 0.0046 5 C5 0.2049 1.1337 -0.1178 C.ar 1 ****1 0.0449 6 C6 -1.0755 1.6911 -0.0034 C.ar 1 ****1 -0.0389 7 C7 1.6860 -0.8492 -0.5730 C.2 1 ****1 -0.0109 8 C8 2.7605 -0.0827 -0.3062 C.2 1 ****1 -0.0523 9 C9 2.6693 1.3085 0.2523 C.3 1 ****1 0.0589 10 N1 1.3774 1.9155 -0.0138 N.am 1 ****1 -0.2614 11 C10 3.6218 2.2966 -0.4188 C.3 1 ****1 -0.0194 12 C11 2.9573 3.6455 -0.1589 C.3 1 ****1 0.0267 13 C12 1.4820 3.3033 -0.1538 C.2 1 ****1 0.2206 14 O1 0.5998 4.1355 -0.2759 O.2 1 ****1 -0.2752 15 C13 2.9383 1.2369 1.7695 C.3 1 ****1 -0.0395 16 C14 1.9591 -2.2383 -0.9913 C.ar 1 ****1 -0.0175 17 C15 2.1270 -2.5620 -2.3413 C.ar 1 ****1 -0.0538 18 C16 2.3780 -3.8841 -2.7206 C.ar 1 ****1 -0.0583 19 C17 2.4529 -4.8988 -1.7578 C.ar 1 ****1 -0.0504 20 C18 2.3021 -4.5680 -0.4064 C.ar 1 ****1 -0.0583 21 C19 2.0526 -3.2479 -0.0257 C.ar 1 ****1 -0.0538 22 C20 -3.3097 -1.3099 -0.5283 C.2 1 ****1 0.2443 23 N2 -3.1821 -2.3900 -1.3752 N.am 1 ****1 -0.3085 24 O2 -4.3392 -1.0175 0.0652 O.2 1 ****1 -0.2702 25 C21 2.7550 -6.3119 -2.1622 C.3 1 ****1 -0.0397 26 C22 -4.2748 -3.3117 -1.6567 C.3 1 ****1 0.0234 27 C23 -3.7102 -4.6881 -2.0342 C.3 1 ****1 -0.0345 28 C24 -3.0331 -4.6920 -3.4061 C.3 1 ****1 -0.0514 29 C25 -3.9514 -4.1411 -4.4926 C.3 1 ****1 -0.0529 30 C26 -4.5110 -2.7680 -4.1310 C.3 1 ****1 -0.0514 31 C27 -5.1917 -2.7739 -2.7622 C.3 1 ****1 -0.0345 32 H -3.1533 1.3078 -0.0161 H 1 ****1 0.0626 33 H -0.7144 -2.0525 -0.6691 H 1 ****1 0.0632 34 H -1.1782 2.7032 0.1702 H 1 ****1 0.0636 35 H 3.6972 -0.4723 -0.4957 H 1 ****1 0.0599 36 H 3.7005 2.1026 -1.4681 H 1 ****1 0.0294 37 H 4.6218 2.2399 -0.0423 H 1 ****1 0.0294 38 H 3.1874 4.3437 -0.9364 H 1 ****1 0.0359 39 H 3.2856 4.1096 0.7476 H 1 ****1 0.0359 40 H 2.2617 0.5406 2.2192 H 1 ****1 0.0254 41 H 2.7949 2.2045 2.2032 H 1 ****1 0.0254 42 H 3.9450 0.9160 1.9384 H 1 ****1 0.0254 43 H 2.0654 -1.8233 -3.0593 H 1 ****1 0.0624 44 H 2.5093 -4.1143 -3.7180 H 1 ****1 0.0620 45 H 2.3756 -5.3041 0.3132 H 1 ****1 0.0620 46 H 1.9365 -3.0151 0.9729 H 1 ****1 0.0624 47 H -2.3126 -2.5457 -1.8099 H 1 ****1 0.1493 48 H 2.8341 -6.3688 -3.2277 H 1 ****1 0.0278 49 H 1.9674 -6.9546 -1.8282 H 1 ****1 0.0278 50 H 3.6789 -6.6200 -1.7190 H 1 ****1 0.0278 51 H -4.8692 -3.4107 -0.7725 H 1 ****1 0.0498 52 H -4.5126 -5.3957 -2.0464 H 1 ****1 0.0283 53 H -2.9683 -4.9438 -1.3067 H 1 ****1 0.0283 54 H -2.7640 -5.6968 -3.6567 H 1 ****1 0.0266 55 H -2.1682 -4.0644 -3.3520 H 1 ****1 0.0266 56 H -4.7667 -4.8200 -4.6319 H 1 ****1 0.0265 57 H -3.3755 -4.0364 -5.3883 H 1 ****1 0.0265 58 H -5.2267 -2.4796 -4.8723 H 1 ****1 0.0266 59 H -3.6955 -2.0763 -4.0935 H 1 ****1 0.0266 60 H -6.0647 -3.3903 -2.8151 H 1 ****1 0.0283 61 H -5.4407 -1.7626 -2.5169 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 26 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 @MOLECULE DC-LH-0000727 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5823 1.1932 -0.3696 C.ar 1 ****1 -0.0478 2 C2 -1.6314 -0.1499 0.0239 C.ar 1 ****1 0.0376 3 C3 -0.4340 -0.7931 0.3465 C.ar 1 ****1 -0.0401 4 C4 0.8035 -0.1562 0.1825 C.ar 1 ****1 0.0046 5 C5 0.8360 1.2094 -0.1617 C.ar 1 ****1 0.0449 6 C6 -0.3606 1.8717 -0.4510 C.ar 1 ****1 -0.0389 7 C7 2.0649 -0.9389 0.2814 C.2 1 ****1 -0.0109 8 C8 3.2127 -0.2387 0.3701 C.2 1 ****1 -0.0523 9 C9 3.2479 1.2630 0.4607 C.3 1 ****1 0.0589 10 N1 2.0950 1.8597 -0.1925 N.am 1 ****1 -0.2614 11 C10 4.3970 1.9031 -0.3165 C.3 1 ****1 -0.0194 12 C11 3.8840 3.3153 -0.5872 C.3 1 ****1 0.0267 13 C12 2.3899 3.1147 -0.7280 C.2 1 ****1 0.2206 14 O1 1.6441 3.9409 -1.2266 O.2 1 ****1 -0.2752 15 C13 3.3115 1.6560 1.9509 C.3 1 ****1 -0.0395 16 C14 2.1784 -2.4139 0.2399 C.ar 1 ****1 -0.0175 17 C15 2.3120 -3.0823 -0.9834 C.ar 1 ****1 -0.0538 18 C16 2.4366 -4.4761 -1.0215 C.ar 1 ****1 -0.0583 19 C17 2.4214 -5.2236 0.1616 C.ar 1 ****1 -0.0504 20 C18 2.2852 -4.5541 1.3840 C.ar 1 ****1 -0.0583 21 C19 2.1640 -3.1608 1.4234 C.ar 1 ****1 -0.0538 22 C20 -2.9734 -0.7867 0.1823 C.2 1 ****1 0.2466 23 N2 -3.1942 -2.1537 -0.0707 N.am 1 ****1 -0.2975 24 O2 -3.8838 -0.0436 0.5574 O.2 1 ****1 -0.2700 25 C21 2.5900 -6.7156 0.1361 C.3 1 ****1 -0.0397 26 C22 -2.1697 -3.1091 -0.4997 C.3 1 ****1 0.0150 27 C23 -2.7174 -4.3229 -1.2392 C.3 1 ****1 -0.0371 28 C24 -3.8589 -4.9662 -0.4683 C.3 1 ****1 -0.0502 29 C25 -4.9487 -3.9323 -0.2276 C.3 1 ****1 -0.0371 30 C26 -4.4069 -2.7216 0.5241 C.3 1 ****1 0.0150 31 H -2.4572 1.6886 -0.6022 H 1 ****1 0.0626 32 H -0.4613 -1.7574 0.7130 H 1 ****1 0.0632 33 H -0.3432 2.8662 -0.7262 H 1 ****1 0.0636 34 H 4.1064 -0.7547 0.3762 H 1 ****1 0.0599 35 H 4.5817 1.3792 -1.2310 H 1 ****1 0.0294 36 H 5.3259 1.8865 0.2144 H 1 ****1 0.0294 37 H 4.3053 3.7113 -1.4875 H 1 ****1 0.0359 38 H 4.1449 4.0128 0.1811 H 1 ****1 0.0359 39 H 2.4993 1.1978 2.4756 H 1 ****1 0.0254 40 H 3.2405 2.7197 2.0425 H 1 ****1 0.0254 41 H 4.2388 1.3231 2.3683 H 1 ****1 0.0254 42 H 2.3186 -2.5433 -1.8634 H 1 ****1 0.0624 43 H 2.5406 -4.9561 -1.9291 H 1 ****1 0.0620 44 H 2.2740 -5.0934 2.2638 H 1 ****1 0.0620 45 H 2.0633 -2.6806 2.3313 H 1 ****1 0.0624 46 H 2.6779 -7.0473 -0.8774 H 1 ****1 0.0278 47 H 1.7391 -7.1785 0.5904 H 1 ****1 0.0278 48 H 3.4733 -6.9840 0.6771 H 1 ****1 0.0278 49 H -1.6472 -3.4529 0.3684 H 1 ****1 0.0464 50 H -1.5352 -2.5907 -1.1878 H 1 ****1 0.0464 51 H -1.9325 -5.0394 -1.3637 H 1 ****1 0.0280 52 H -3.0886 -4.0018 -2.1900 H 1 ****1 0.0280 53 H -3.4963 -5.3286 0.4709 H 1 ****1 0.0266 54 H -4.2578 -5.7825 -1.0334 H 1 ****1 0.0266 55 H -5.7317 -4.3789 0.3490 H 1 ****1 0.0280 56 H -5.3180 -3.6035 -1.1765 H 1 ****1 0.0280 57 H -4.1837 -3.0189 1.5275 H 1 ****1 0.0464 58 H -5.1608 -1.9636 0.4813 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 23 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 @MOLECULE DC-LH-0000728 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3335 0.7330 0.1728 C.ar 1 ****1 -0.0478 2 C2 -2.2283 -0.6570 0.2506 C.ar 1 ****1 0.0376 3 C3 -0.9568 -1.2371 0.3082 C.ar 1 ****1 -0.0401 4 C4 0.2046 -0.4766 0.1496 C.ar 1 ****1 0.0046 5 C5 0.0959 0.9264 0.1080 C.ar 1 ****1 0.0449 6 C6 -1.1747 1.5203 0.1181 C.ar 1 ****1 -0.0389 7 C7 1.5144 -1.1548 -0.0488 C.2 1 ****1 -0.0109 8 C8 2.6159 -0.3855 0.0377 C.2 1 ****1 -0.0523 9 C9 2.5701 1.0747 0.3946 C.3 1 ****1 0.0589 10 N1 1.2896 1.6777 0.0616 N.am 1 ****1 -0.2614 11 C10 3.5307 1.9408 -0.4183 C.3 1 ****1 -0.0194 12 C11 2.9108 3.3315 -0.3080 C.3 1 ****1 0.0267 13 C12 1.4244 3.0413 -0.2301 C.2 1 ****1 0.2206 14 O1 0.5683 3.8803 -0.4073 O.2 1 ****1 -0.2752 15 C13 2.8641 1.1993 1.9048 C.3 1 ****1 -0.0395 16 C14 1.7244 -2.6072 -0.2548 C.ar 1 ****1 -0.0175 17 C15 1.8839 -3.1629 -1.5304 C.ar 1 ****1 -0.0538 18 C16 2.0651 -4.5453 -1.6832 C.ar 1 ****1 -0.0583 19 C17 2.0848 -5.3895 -0.5659 C.ar 1 ****1 -0.0504 20 C18 1.9393 -4.8293 0.7077 C.ar 1 ****1 -0.0583 21 C19 1.7620 -3.4521 0.8611 C.ar 1 ****1 -0.0538 22 C20 -3.4569 -1.5065 0.3177 C.2 1 ****1 0.2468 23 N2 -3.4338 -2.7887 -0.2496 N.am 1 ****1 -0.2932 24 O2 -4.4400 -1.0551 0.9011 O.2 1 ****1 -0.2700 25 C21 2.2738 -6.8724 -0.7095 C.3 1 ****1 -0.0397 26 C22 -4.6374 -3.6273 -0.1399 C.3 1 ****1 0.0385 27 C23 -4.2870 -5.1206 -0.2438 C.3 1 ****1 0.0635 28 O3 -3.5196 -5.4029 -1.4262 O.3 1 ****1 -0.3767 29 C24 -2.3006 -4.6510 -1.4147 C.3 1 ****1 0.0635 30 C25 -2.5931 -3.1525 -1.4001 C.3 1 ****1 0.0385 31 H -3.2632 1.1805 0.1556 H 1 ****1 0.0626 32 H -0.8744 -2.2526 0.4720 H 1 ****1 0.0632 33 H -1.2575 2.5484 0.0848 H 1 ****1 0.0636 34 H 3.5341 -0.8179 -0.1496 H 1 ****1 0.0599 35 H 3.5724 1.6174 -1.4374 H 1 ****1 0.0294 36 H 4.5400 1.8985 -0.0655 H 1 ****1 0.0294 37 H 3.1418 3.9241 -1.1684 H 1 ****1 0.0359 38 H 3.2747 3.8885 0.5300 H 1 ****1 0.0359 39 H 2.1805 0.5853 2.4531 H 1 ****1 0.0254 40 H 2.7492 2.2191 2.2076 H 1 ****1 0.0254 41 H 3.8663 0.8798 2.1006 H 1 ****1 0.0254 42 H 1.8680 -2.5522 -2.3622 H 1 ****1 0.0624 43 H 2.1850 -4.9440 -2.6275 H 1 ****1 0.0620 44 H 1.9632 -5.4383 1.5405 H 1 ****1 0.0620 45 H 1.6575 -3.0532 1.8072 H 1 ****1 0.0624 46 H 2.3671 -7.1214 -1.7459 H 1 ****1 0.0278 47 H 1.4289 -7.3814 -0.2950 H 1 ****1 0.0278 48 H 3.1602 -7.1709 -0.1898 H 1 ****1 0.0278 49 H -5.3136 -3.3720 -0.9289 H 1 ****1 0.0487 50 H -5.0871 -3.4508 0.8148 H 1 ****1 0.0487 51 H -5.1933 -5.6887 -0.2741 H 1 ****1 0.0575 52 H -3.6979 -5.3864 0.6090 H 1 ****1 0.0575 53 H -1.7320 -4.8897 -2.2891 H 1 ****1 0.0575 54 H -1.7484 -4.9030 -0.5335 H 1 ****1 0.0575 55 H -3.1024 -2.8870 -2.3030 H 1 ****1 0.0487 56 H -1.6650 -2.6257 -1.3232 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 23 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @MOLECULE DC-LH-0000729 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3060 0.7849 0.0672 C.ar 1 ****1 -0.0478 2 C2 -2.2333 -0.6050 0.2107 C.ar 1 ****1 0.0376 3 C3 -0.9698 -1.1927 0.3122 C.ar 1 ****1 -0.0401 4 C4 0.2049 -0.4490 0.1545 C.ar 1 ****1 0.0046 5 C5 0.1204 0.9528 0.0692 C.ar 1 ****1 0.0449 6 C6 -1.1398 1.5596 0.0136 C.ar 1 ****1 -0.0389 7 C7 1.5079 -1.1473 -0.0105 C.2 1 ****1 -0.0109 8 C8 2.6186 -0.3897 0.0612 C.2 1 ****1 -0.0523 9 C9 2.5917 1.0742 0.4010 C.3 1 ****1 0.0589 10 N1 1.3245 1.6901 0.0392 N.am 1 ****1 -0.2614 11 C10 3.5735 1.9134 -0.4122 C.3 1 ****1 -0.0194 12 C11 2.9748 3.3151 -0.3235 C.3 1 ****1 0.0267 13 C12 1.4891 3.0426 -0.2658 C.2 1 ****1 0.2206 14 O1 0.6388 3.9022 -0.4671 O.2 1 ****1 -0.2752 15 C13 2.8704 1.2104 1.9120 C.3 1 ****1 -0.0395 16 C14 1.7080 -2.5893 -0.2828 C.ar 1 ****1 -0.0175 17 C15 1.7337 -3.0733 -1.5967 C.ar 1 ****1 -0.0538 18 C16 1.9621 -4.4319 -1.8493 C.ar 1 ****1 -0.0583 19 C17 2.1606 -5.3286 -0.7930 C.ar 1 ****1 -0.0504 20 C18 2.1343 -4.8435 0.5200 C.ar 1 ****1 -0.0583 21 C19 1.9095 -3.4859 0.7734 C.ar 1 ****1 -0.0538 22 C20 -3.5096 -1.3733 0.3496 C.2 1 ****1 0.2470 23 N2 -3.6357 -2.7007 -0.0929 N.am 1 ****1 -0.2874 24 O2 -4.4503 -0.7841 0.8869 O.2 1 ****1 -0.2700 25 C21 2.4301 -6.7836 -1.0502 C.3 1 ****1 -0.0397 26 C22 -2.5766 -3.4850 -0.7372 C.3 1 ****1 0.0552 27 C23 -3.0656 -4.7239 -1.4980 C.3 1 ****1 -0.0159 28 N3 -3.9743 -5.5832 -0.7205 N.4 1 ****1 0.2353 29 C24 -5.1133 -4.7572 -0.2733 C.3 1 ****1 -0.0159 30 C25 -4.7450 -3.4679 0.4893 C.3 1 ****1 0.0552 31 C26 -3.2937 -6.2256 0.4046 C.3 1 ****1 -0.0430 32 H -3.2278 1.2440 0.0001 H 1 ****1 0.0626 33 H -0.9010 -2.2034 0.5090 H 1 ****1 0.0632 34 H -1.2105 2.5859 -0.0676 H 1 ****1 0.0636 35 H 3.5307 -0.8347 -0.1258 H 1 ****1 0.0599 36 H 3.6194 1.5774 -1.4270 H 1 ****1 0.0294 37 H 4.5789 1.8586 -0.0500 H 1 ****1 0.0294 38 H 3.2266 3.8968 -1.1856 H 1 ****1 0.0359 39 H 3.3349 3.8771 0.5128 H 1 ****1 0.0359 40 H 2.1704 0.6139 2.4590 H 1 ****1 0.0254 41 H 2.7693 2.2352 2.2024 H 1 ****1 0.0254 42 H 3.8648 0.8764 2.1228 H 1 ****1 0.0254 43 H 1.5832 -2.4242 -2.3847 H 1 ****1 0.0624 44 H 1.9842 -4.7747 -2.8225 H 1 ****1 0.0620 45 H 2.2820 -5.4931 1.3082 H 1 ****1 0.0620 46 H 1.8921 -3.1428 1.7465 H 1 ****1 0.0624 47 H 2.4116 -6.9689 -2.1039 H 1 ****1 0.0278 48 H 1.6789 -7.3757 -0.5706 H 1 ****1 0.0278 49 H 3.3919 -7.0427 -0.6594 H 1 ****1 0.0278 50 H -1.8937 -3.8078 0.0207 H 1 ****1 0.0517 51 H -2.1267 -2.8426 -1.4651 H 1 ****1 0.0517 52 H -2.2121 -5.3045 -1.7798 H 1 ****1 0.0830 53 H -3.6198 -4.3704 -2.3423 H 1 ****1 0.0830 54 H -4.3106 -6.3453 -1.3091 H 1 ****1 0.2032 55 H -5.7222 -5.3573 0.3702 H 1 ****1 0.0830 56 H -5.6098 -4.4370 -1.1654 H 1 ****1 0.0830 57 H -4.4736 -3.7386 1.4883 H 1 ****1 0.0517 58 H -5.6059 -2.8344 0.4412 H 1 ****1 0.0517 59 H -2.9134 -5.4759 1.0666 H 1 ****1 0.0778 60 H -2.4841 -6.8218 0.0383 H 1 ****1 0.0778 61 H -3.9857 -6.8489 0.9314 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 31 1 34 29 30 1 35 30 23 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 @MOLECULE DC-LH-0000730 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9071 1.0742 0.1997 C.ar 1 ****1 -0.0478 2 C2 -1.8958 -0.3200 0.3507 C.ar 1 ****1 0.0376 3 C3 -0.6660 -0.9805 0.3539 C.ar 1 ****1 -0.0401 4 C4 0.5392 -0.2847 0.1636 C.ar 1 ****1 0.0046 5 C5 0.5189 1.1215 0.0333 C.ar 1 ****1 0.0449 6 C6 -0.7101 1.7895 0.0304 C.ar 1 ****1 -0.0389 7 C7 1.8192 -1.0362 0.0599 C.2 1 ****1 -0.0109 8 C8 2.9572 -0.3222 0.1679 C.2 1 ****1 -0.0523 9 C9 2.9769 1.1616 0.4251 C.3 1 ****1 0.0589 10 N1 1.7585 1.7969 -0.0577 N.am 1 ****1 -0.2614 11 C10 4.0516 1.9046 -0.3692 C.3 1 ****1 -0.0194 12 C11 3.4985 3.3243 -0.4623 C.3 1 ****1 0.0267 13 C12 1.9954 3.1079 -0.4875 C.2 1 ****1 0.2206 14 O1 1.2007 3.9561 -0.8386 O.2 1 ****1 -0.2752 15 C13 3.1546 1.3996 1.9395 C.3 1 ****1 -0.0395 16 C14 1.9428 -2.4997 -0.1287 C.ar 1 ****1 -0.0175 17 C15 2.0012 -3.0519 -1.4135 C.ar 1 ****1 -0.0538 18 C16 2.0847 -4.4391 -1.5868 C.ar 1 ****1 -0.0583 19 C17 2.0956 -5.2970 -0.4805 C.ar 1 ****1 -0.0504 20 C18 2.0487 -4.7427 0.8040 C.ar 1 ****1 -0.0583 21 C19 1.9714 -3.3562 0.9789 C.ar 1 ****1 -0.0538 22 C20 -3.1732 -1.0394 0.6515 C.2 1 ****1 0.2470 23 N2 -3.3878 -2.3663 0.2231 N.am 1 ****1 -0.2874 24 O2 -4.0117 -0.4294 1.3172 O.2 1 ****1 -0.2700 25 C21 2.2202 -6.7828 -0.6637 C.3 1 ****1 -0.0397 26 C22 -4.6877 -2.9496 0.6026 C.3 1 ****1 0.0552 27 C23 -4.7899 -4.4672 0.3551 C.3 1 ****1 -0.0174 28 N3 -4.3795 -4.8553 -1.0053 N.4 1 ****1 0.2292 29 C24 -2.9925 -4.4093 -1.2018 C.3 1 ****1 -0.0174 30 C25 -2.8104 -2.8903 -1.0251 C.3 1 ****1 0.0552 31 H -2.8060 1.5809 0.2132 H 1 ****1 0.0626 32 H -0.6418 -2.0020 0.4990 H 1 ****1 0.0632 33 H -0.7375 2.8132 -0.0969 H 1 ****1 0.0636 34 H 3.8581 -0.8159 0.0696 H 1 ****1 0.0599 35 H 4.1745 1.4763 -1.3420 H 1 ****1 0.0294 36 H 5.0176 1.8601 0.0888 H 1 ****1 0.0294 37 H 3.8318 3.8084 -1.3564 H 1 ****1 0.0359 38 H 3.8192 3.9539 0.3412 H 1 ****1 0.0359 39 H 2.3935 0.8716 2.4752 H 1 ****1 0.0254 40 H 3.0764 2.4462 2.1476 H 1 ****1 0.0254 41 H 4.1169 1.0459 2.2456 H 1 ****1 0.0254 42 H 1.9827 -2.4325 -2.2387 H 1 ****1 0.0624 43 H 2.1386 -4.8327 -2.5393 H 1 ****1 0.0620 44 H 2.0713 -5.3618 1.6294 H 1 ****1 0.0620 45 H 1.9351 -2.9618 1.9318 H 1 ****1 0.0624 46 H 2.2399 -7.0129 -1.7085 H 1 ****1 0.0278 47 H 1.3841 -7.2698 -0.2069 H 1 ****1 0.0278 48 H 3.1253 -7.1239 -0.2063 H 1 ****1 0.0278 49 H -5.4533 -2.4637 0.0346 H 1 ****1 0.0517 50 H -4.7986 -2.7997 1.6563 H 1 ****1 0.0517 51 H -5.8052 -4.7698 0.5047 H 1 ****1 0.0829 52 H -4.1252 -4.9497 1.0408 H 1 ****1 0.0829 53 H -4.9878 -4.4090 -1.6917 H 1 ****1 0.2015 54 H -4.4483 -5.8662 -1.1230 H 1 ****1 0.2015 55 H -2.6873 -4.6750 -2.1923 H 1 ****1 0.0829 56 H -2.3963 -4.8891 -0.4539 H 1 ****1 0.0829 57 H -3.2811 -2.3956 -1.8489 H 1 ****1 0.0517 58 H -1.7574 -2.7042 -0.9847 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 23 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 @MOLECULE DC-LH-0000731 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9604 0.7007 0.1312 C.ar 1 ****1 -0.0478 2 C2 -1.8021 -0.6498 0.4689 C.ar 1 ****1 0.0376 3 C3 -0.5118 -1.1765 0.5564 C.ar 1 ****1 -0.0401 4 C4 0.6129 -0.3855 0.2768 C.ar 1 ****1 0.0046 5 C5 0.4505 0.9895 -0.0022 C.ar 1 ****1 0.0449 6 C6 -0.8415 1.5156 -0.1096 C.ar 1 ****1 -0.0389 7 C7 1.9609 -1.0081 0.2218 C.2 1 ****1 -0.0109 8 C8 3.0196 -0.1762 0.2756 C.2 1 ****1 -0.0523 9 C9 2.8808 1.3150 0.4278 C.3 1 ****1 0.0589 10 N1 1.6187 1.7823 -0.1286 N.am 1 ****1 -0.2614 11 C10 3.8960 2.1092 -0.3938 C.3 1 ****1 -0.0194 12 C11 3.2036 3.4535 -0.5920 C.3 1 ****1 0.0267 13 C12 1.7360 3.0800 -0.6312 C.2 1 ****1 0.2206 14 O1 0.8604 3.8293 -1.0474 O.2 1 ****1 -0.2752 15 C13 2.9931 1.6725 1.9248 C.3 1 ****1 -0.0395 16 C14 2.2376 -2.4560 0.1000 C.ar 1 ****1 -0.0175 17 C15 2.3886 -3.0480 -1.1597 C.ar 1 ****1 -0.0538 18 C16 2.6651 -4.4155 -1.2716 C.ar 1 ****1 -0.0583 19 C17 2.7774 -5.2152 -0.1279 C.ar 1 ****1 -0.0504 20 C18 2.6207 -4.6220 1.1304 C.ar 1 ****1 -0.0583 21 C19 2.3510 -3.2541 1.2439 C.ar 1 ****1 -0.0538 22 C20 -2.9910 -1.4642 0.8660 C.2 1 ****1 0.2467 23 N2 -3.0170 -2.8477 0.6268 N.am 1 ****1 -0.2960 24 O2 -3.8919 -0.8835 1.4704 O.2 1 ****1 -0.2700 25 C21 3.1376 -6.6685 -0.2459 C.3 1 ****1 -0.0397 26 C22 -4.1134 -3.6217 1.2295 C.3 1 ****1 0.0240 27 C23 -3.7180 -5.0430 1.6518 C.3 1 ****1 0.0096 28 S1 -2.9775 -6.0267 0.3062 S.3 1 ****1 -0.1577 29 C24 -1.7378 -4.8033 -0.2287 C.3 1 ****1 0.0096 30 C25 -2.4078 -3.4698 -0.5590 C.3 1 ****1 0.0240 31 H -2.9088 1.1011 0.0585 H 1 ****1 0.0626 32 H -0.3834 -2.1630 0.8310 H 1 ****1 0.0632 33 H -0.9732 2.5063 -0.3667 H 1 ****1 0.0636 34 H 3.9674 -0.5792 0.2096 H 1 ****1 0.0599 35 H 4.0869 1.6332 -1.3329 H 1 ****1 0.0294 36 H 4.8500 2.1934 0.0834 H 1 ****1 0.0294 37 H 3.5084 3.9112 -1.5098 H 1 ****1 0.0359 38 H 3.4370 4.1641 0.1731 H 1 ****1 0.0359 39 H 2.2753 1.1069 2.4813 H 1 ****1 0.0254 40 H 2.8041 2.7173 2.0571 H 1 ****1 0.0254 41 H 3.9778 1.4412 2.2738 H 1 ****1 0.0254 42 H 2.2955 -2.4724 -2.0112 H 1 ****1 0.0624 43 H 2.7872 -4.8380 -2.2052 H 1 ****1 0.0620 44 H 2.7050 -5.1991 1.9818 H 1 ****1 0.0620 45 H 2.2348 -2.8305 2.1778 H 1 ****1 0.0624 46 H 3.2117 -6.9348 -1.2796 H 1 ****1 0.0278 47 H 2.3808 -7.2626 0.2222 H 1 ****1 0.0278 48 H 4.0770 -6.8433 0.2357 H 1 ****1 0.0278 49 H -4.9074 -3.6917 0.5157 H 1 ****1 0.0473 50 H -4.4033 -3.1044 2.1202 H 1 ****1 0.0473 51 H -4.5950 -5.5493 1.9975 H 1 ****1 0.0392 52 H -2.9747 -4.9476 2.4156 H 1 ****1 0.0392 53 H -1.2347 -5.1695 -1.0991 H 1 ****1 0.0392 54 H -1.0377 -4.6507 0.5659 H 1 ****1 0.0392 55 H -3.1704 -3.6386 -1.2903 H 1 ****1 0.0473 56 H -1.6550 -2.8057 -0.9294 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 23 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @MOLECULE DC-LH-0000732 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4897 1.2520 0.9118 C.ar 1 ****1 -0.0478 2 C2 -1.5607 -0.1329 1.0916 C.ar 1 ****1 0.0374 3 C3 -0.4049 -0.9062 0.9386 C.ar 1 ****1 -0.0401 4 C4 0.8336 -0.3048 0.6755 C.ar 1 ****1 0.0046 5 C5 0.9095 1.1025 0.5606 C.ar 1 ****1 0.0449 6 C6 -0.2614 1.8659 0.6419 C.ar 1 ****1 -0.0389 7 C7 2.0305 -1.1531 0.4256 C.2 1 ****1 -0.0109 8 C8 3.2250 -0.5300 0.3970 C.2 1 ****1 -0.0523 9 C9 3.3942 0.9412 0.6586 C.3 1 ****1 0.0589 10 N1 2.1781 1.6807 0.3413 N.am 1 ****1 -0.2614 11 C10 4.4076 1.6093 -0.2700 C.3 1 ****1 -0.0194 12 C11 3.9630 3.0692 -0.2814 C.3 1 ****1 0.0267 13 C12 2.4598 2.9738 -0.1121 C.2 1 ****1 0.2206 14 O1 1.6991 3.8887 -0.3523 O.2 1 ****1 -0.2752 15 C13 3.7835 1.1444 2.1370 C.3 1 ****1 -0.0395 16 C14 2.0238 -2.6077 0.1429 C.ar 1 ****1 -0.0175 17 C15 1.8515 -3.0523 -1.1733 C.ar 1 ****1 -0.0538 18 C16 1.8675 -4.4188 -1.4736 C.ar 1 ****1 -0.0583 19 C17 2.0544 -5.3674 -0.4626 C.ar 1 ****1 -0.0504 20 C18 2.2040 -4.9252 0.8582 C.ar 1 ****1 -0.0583 21 C19 2.1920 -3.5561 1.1599 C.ar 1 ****1 -0.0538 22 C20 -2.8734 -0.7569 1.4167 C.2 1 ****1 0.2444 23 O2 -3.9192 -0.2307 1.0430 O.2 1 ****1 -0.2702 24 C21 2.0950 -6.8351 -0.7804 C.3 1 ****1 -0.0397 25 N2 -2.8355 -1.9063 2.1726 N.am 1 ****1 -0.3072 26 C22 -4.0493 -2.5416 2.6335 C.3 1 ****1 0.0371 27 C23 -3.7559 -3.7753 3.4446 C.ar 1 ****1 -0.0303 28 C24 -3.0516 -4.8564 2.8954 C.ar 1 ****1 -0.0571 29 C25 -2.8014 -5.9942 3.6634 C.ar 1 ****1 -0.0615 30 C26 -3.2524 -6.0611 4.9821 C.ar 1 ****1 -0.0617 31 C27 -3.9434 -4.9882 5.5404 C.ar 1 ****1 -0.0615 32 C28 -4.1951 -3.8521 4.7745 C.ar 1 ****1 -0.0571 33 H -2.3464 1.8236 0.9784 H 1 ****1 0.0626 34 H -0.4650 -1.9332 1.0206 H 1 ****1 0.0632 35 H -0.2184 2.8874 0.5019 H 1 ****1 0.0636 36 H 4.0654 -1.0902 0.1851 H 1 ****1 0.0599 37 H 4.3638 1.1875 -1.2524 H 1 ****1 0.0294 38 H 5.4196 1.4820 0.0533 H 1 ****1 0.0294 39 H 4.2158 3.5402 -1.2083 H 1 ****1 0.0359 40 H 4.4346 3.6577 0.4776 H 1 ****1 0.0359 41 H 3.0598 0.6683 2.7651 H 1 ****1 0.0254 42 H 3.8135 2.1910 2.3573 H 1 ****1 0.0254 43 H 4.7473 0.7148 2.3143 H 1 ****1 0.0254 44 H 1.7112 -2.3648 -1.9301 H 1 ****1 0.0624 45 H 1.7404 -4.7296 -2.4494 H 1 ****1 0.0620 46 H 2.3243 -5.6143 1.6169 H 1 ****1 0.0620 47 H 2.3078 -3.2451 2.1371 H 1 ****1 0.0624 48 H 1.9638 -6.9759 -1.8329 H 1 ****1 0.0278 49 H 1.3102 -7.3360 -0.2530 H 1 ****1 0.0278 50 H 3.0398 -7.2387 -0.4815 H 1 ****1 0.0278 51 H -1.9648 -2.3034 2.4040 H 1 ****1 0.1493 52 H -4.6409 -2.8164 1.7854 H 1 ****1 0.0512 53 H -4.5738 -1.8482 3.2572 H 1 ****1 0.0512 54 H -2.7173 -4.8104 1.9201 H 1 ****1 0.0621 55 H -2.2820 -6.7873 3.2556 H 1 ****1 0.0618 56 H -3.0736 -6.9074 5.5450 H 1 ****1 0.0618 57 H -4.2680 -5.0348 6.5189 H 1 ****1 0.0618 58 H -4.7096 -3.0595 5.1895 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 27 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 24 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000733 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3393 1.4362 -0.0088 C.ar 1 ****1 -0.0478 2 C2 -1.5467 0.0885 0.3031 C.ar 1 ****1 0.0374 3 C3 -0.4532 -0.7824 0.3579 C.ar 1 ****1 -0.0401 4 C4 0.8452 -0.3141 0.1242 C.ar 1 ****1 0.0046 5 C5 1.0558 1.0627 -0.1030 C.ar 1 ****1 0.0449 6 C6 -0.0432 1.9198 -0.2217 C.ar 1 ****1 -0.0389 7 C7 1.9853 -1.2666 0.0563 C.2 1 ****1 -0.0109 8 C8 3.2220 -0.7444 0.1726 C.2 1 ****1 -0.0523 9 C9 3.4653 0.7229 0.4018 C.3 1 ****1 0.0589 10 N1 2.3903 1.5220 -0.1704 N.am 1 ****1 -0.2614 11 C10 4.6809 1.2670 -0.3459 C.3 1 ****1 -0.0194 12 C11 4.3595 2.7516 -0.4962 C.3 1 ****1 0.0267 13 C12 2.8518 2.7631 -0.6042 C.2 1 ****1 0.2206 14 O1 2.2120 3.7283 -1.0099 O.2 1 ****1 -0.2752 15 C13 3.5984 0.9780 1.9188 C.3 1 ****1 -0.0395 16 C14 1.8806 -2.7239 -0.1695 C.ar 1 ****1 -0.0175 17 C15 1.8636 -3.2354 -1.4729 C.ar 1 ****1 -0.0538 18 C16 1.7529 -4.6127 -1.6927 C.ar 1 ****1 -0.0583 19 C17 1.6429 -5.4976 -0.6138 C.ar 1 ****1 -0.0504 20 C18 1.6766 -4.9856 0.6889 C.ar 1 ****1 -0.0583 21 C19 1.7923 -3.6092 0.9102 C.ar 1 ****1 -0.0538 22 C20 -2.9242 -0.3913 0.6091 C.2 1 ****1 0.2444 23 O2 -3.7598 0.3884 1.0551 O.2 1 ****1 -0.2702 24 C21 1.5552 -6.9778 -0.8498 C.3 1 ****1 -0.0397 25 N2 -3.1727 -1.7257 0.3714 N.am 1 ****1 -0.3072 26 C22 -4.4683 -2.3121 0.6141 C.3 1 ****1 0.0371 27 C23 -4.3572 -3.7932 0.8837 C.ar 1 ****1 -0.0301 28 C24 -4.1564 -4.2532 2.1957 C.ar 1 ****1 -0.0544 29 C25 -4.1145 -5.6218 2.4688 C.ar 1 ****1 -0.0261 30 C26 -4.2518 -6.5326 1.4292 C.ar 1 ****1 0.1234 31 C27 -4.4135 -6.1004 0.1183 C.ar 1 ****1 -0.0261 32 C28 -4.4597 -4.7308 -0.1574 C.ar 1 ****1 -0.0544 33 F1 -4.2347 -7.8455 1.6952 F 1 ****1 -0.2055 34 H -2.1453 2.0766 -0.0823 H 1 ****1 0.0626 35 H -0.6053 -1.7803 0.5728 H 1 ****1 0.0632 36 H 0.1021 2.9117 -0.4671 H 1 ****1 0.0636 37 H 4.0350 -1.3760 0.1017 H 1 ****1 0.0599 38 H 4.7853 0.7980 -1.3020 H 1 ****1 0.0294 39 H 5.6039 1.0862 0.1643 H 1 ****1 0.0294 40 H 4.8114 3.1557 -1.3779 H 1 ****1 0.0359 41 H 4.7292 3.3473 0.3121 H 1 ****1 0.0359 42 H 2.7380 0.5898 2.4226 H 1 ****1 0.0254 43 H 3.6724 2.0303 2.0984 H 1 ****1 0.0254 44 H 4.4772 0.4908 2.2866 H 1 ****1 0.0254 45 H 1.9332 -2.5921 -2.2769 H 1 ****1 0.0624 46 H 1.7522 -4.9789 -2.6576 H 1 ****1 0.0620 47 H 1.6154 -5.6295 1.4931 H 1 ****1 0.0620 48 H 1.8127 -3.2447 1.8755 H 1 ****1 0.0624 49 H 1.5410 -7.1709 -1.9021 H 1 ****1 0.0278 50 H 0.6588 -7.3573 -0.4054 H 1 ****1 0.0278 51 H 2.4031 -7.4600 -0.4101 H 1 ****1 0.0278 52 H -2.4466 -2.2941 0.0266 H 1 ****1 0.1493 53 H -5.0867 -2.1596 -0.2457 H 1 ****1 0.0512 54 H -4.8959 -1.8428 1.4754 H 1 ****1 0.0512 55 H -4.0388 -3.5742 2.9639 H 1 ****1 0.0622 56 H -3.9825 -5.9545 3.4367 H 1 ****1 0.0646 57 H -4.4989 -6.7868 -0.6475 H 1 ****1 0.0646 58 H -4.5696 -4.4067 -1.1310 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 29 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000734 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1622 0.7986 1.0455 C.ar 1 ****1 -0.0478 2 C2 -2.2176 -0.5569 0.7143 C.ar 1 ****1 0.0374 3 C3 -1.0331 -1.2380 0.4047 C.ar 1 ****1 -0.0401 4 C4 0.2011 -0.5674 0.3740 C.ar 1 ****1 0.0046 5 C5 0.2386 0.8146 0.6537 C.ar 1 ****1 0.0449 6 C6 -0.9425 1.4820 1.0010 C.ar 1 ****1 -0.0389 7 C7 1.4338 -1.2907 -0.0297 C.2 1 ****1 -0.0109 8 C8 2.6015 -0.6227 0.0336 C.2 1 ****1 -0.0523 9 C9 2.7373 0.7855 0.5398 C.3 1 ****1 0.0589 10 N1 1.4711 1.4933 0.5296 N.am 1 ****1 -0.2614 11 C10 3.5971 1.6698 -0.3632 C.3 1 ****1 -0.0194 12 C11 3.1097 3.0780 -0.0340 C.3 1 ****1 0.0267 13 C12 1.6484 2.8629 0.2985 C.2 1 ****1 0.2206 14 O1 0.8256 3.7605 0.3135 O.2 1 ****1 -0.2752 15 C13 3.3171 0.7383 1.9677 C.3 1 ****1 -0.0395 16 C14 1.5114 -2.7032 -0.4544 C.ar 1 ****1 -0.0175 17 C15 1.4183 -3.0477 -1.8067 C.ar 1 ****1 -0.0538 18 C16 1.4908 -4.3879 -2.1985 C.ar 1 ****1 -0.0583 19 C17 1.6506 -5.3999 -1.2441 C.ar 1 ****1 -0.0504 20 C18 1.7534 -5.0510 0.1078 C.ar 1 ****1 -0.0583 21 C19 1.6823 -3.7124 0.5008 C.ar 1 ****1 -0.0538 22 C20 -3.5384 -1.2524 0.6986 C.2 1 ****1 0.2444 23 O2 -4.4593 -0.8533 1.4001 O.2 1 ****1 -0.2702 24 C21 1.7440 -6.8403 -1.6542 C.3 1 ****1 -0.0397 25 N2 -3.6388 -2.3254 -0.1586 N.am 1 ****1 -0.3072 26 C22 -4.8542 -3.0920 -0.3108 C.3 1 ****1 0.0371 27 C23 -4.5159 -4.4997 -0.7317 C.ar 1 ****1 -0.0303 28 C24 -4.3163 -5.4946 0.2342 C.ar 1 ****1 -0.0568 29 C25 -3.9403 -6.7870 -0.1412 C.ar 1 ****1 -0.0585 30 C26 -3.7384 -7.1038 -1.4886 C.ar 1 ****1 -0.0504 31 C27 -3.9453 -6.1143 -2.4567 C.ar 1 ****1 -0.0585 32 C28 -4.3228 -4.8215 -2.0821 C.ar 1 ****1 -0.0568 33 C29 -3.3330 -8.4877 -1.9020 C.3 1 ****1 -0.0397 34 H -3.0222 1.2968 1.3234 H 1 ****1 0.0626 35 H -1.0676 -2.2481 0.1961 H 1 ****1 0.0632 36 H -0.9127 2.4886 1.2264 H 1 ****1 0.0636 37 H 3.4551 -1.1075 -0.2850 H 1 ****1 0.0599 38 H 3.4343 1.4383 -1.3951 H 1 ****1 0.0294 39 H 4.6470 1.5398 -0.2028 H 1 ****1 0.0294 40 H 3.2209 3.7299 -0.8751 H 1 ****1 0.0359 41 H 3.6593 3.5400 0.7593 H 1 ****1 0.0359 42 H 2.7014 0.1153 2.5823 H 1 ****1 0.0254 43 H 3.3428 1.7274 2.3751 H 1 ****1 0.0254 44 H 4.3095 0.3395 1.9367 H 1 ****1 0.0254 45 H 1.2956 -2.3100 -2.5179 H 1 ****1 0.0624 46 H 1.4260 -4.6331 -3.1988 H 1 ****1 0.0620 47 H 1.8825 -5.7877 0.8188 H 1 ****1 0.0620 48 H 1.7562 -3.4662 1.5003 H 1 ****1 0.0624 49 H 1.6447 -6.9157 -2.7169 H 1 ****1 0.0278 50 H 0.9614 -7.3969 -1.1824 H 1 ****1 0.0278 51 H 2.6926 -7.2353 -1.3557 H 1 ****1 0.0278 52 H -2.8500 -2.5808 -0.6896 H 1 ****1 0.1493 53 H -5.4715 -2.6361 -1.0565 H 1 ****1 0.0512 54 H -5.3776 -3.1164 0.6221 H 1 ****1 0.0512 55 H -4.4484 -5.2709 1.2329 H 1 ****1 0.0621 56 H -3.8106 -7.5129 0.5807 H 1 ****1 0.0620 57 H -3.8180 -6.3410 -3.4554 H 1 ****1 0.0620 58 H -4.4605 -4.0985 -2.8055 H 1 ****1 0.0621 59 H -3.2224 -9.1016 -1.0327 H 1 ****1 0.0278 60 H -2.4027 -8.4444 -2.4289 H 1 ****1 0.0278 61 H -4.0849 -8.9041 -2.5394 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 29 56 1 61 31 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 33 61 1 @MOLECULE DC-LH-0000735 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0567 0.4338 0.7114 C.ar 1 ****1 -0.0478 2 C2 -2.0564 -0.9614 0.6035 C.ar 1 ****1 0.0374 3 C3 -0.8510 -1.6328 0.3437 C.ar 1 ****1 -0.0401 4 C4 0.3476 -0.9203 0.1637 C.ar 1 ****1 0.0046 5 C5 0.3279 0.4879 0.2675 C.ar 1 ****1 0.0449 6 C6 -0.8730 1.1534 0.5302 C.ar 1 ****1 -0.0389 7 C7 1.6094 -1.6142 -0.2238 C.2 1 ****1 -0.0109 8 C8 2.7538 -0.9029 -0.1586 C.2 1 ****1 -0.0523 9 C9 2.8152 0.5255 0.3141 C.3 1 ****1 0.0589 10 N1 1.5413 1.1875 0.0997 N.am 1 ****1 -0.2614 11 C10 3.7657 1.4000 -0.5076 C.3 1 ****1 -0.0194 12 C11 3.1781 2.7995 -0.3545 C.3 1 ****1 0.0267 13 C12 1.6944 2.5343 -0.2448 C.2 1 ****1 0.2206 14 O1 0.8430 3.3781 -0.4464 O.2 1 ****1 -0.2752 15 C13 3.2087 0.5540 1.8036 C.3 1 ****1 -0.0395 16 C14 1.7199 -2.9965 -0.7358 C.ar 1 ****1 -0.0175 17 C15 1.9886 -4.0670 0.1243 C.ar 1 ****1 -0.0538 18 C16 2.0528 -5.3741 -0.3724 C.ar 1 ****1 -0.0583 19 C17 1.8546 -5.6285 -1.7349 C.ar 1 ****1 -0.0504 20 C18 1.6177 -4.5525 -2.5982 C.ar 1 ****1 -0.0583 21 C19 1.5546 -3.2465 -2.1035 C.ar 1 ****1 -0.0538 22 C20 -3.3454 -1.6992 0.7742 C.2 1 ****1 0.2444 23 O2 -4.2487 -1.2181 1.4465 O.2 1 ****1 -0.2702 24 C21 1.8314 -7.0334 -2.2639 C.3 1 ****1 -0.0397 25 N2 -3.4459 -2.9114 0.1233 N.am 1 ****1 -0.3072 26 C22 -4.6552 -3.7034 0.1610 C.3 1 ****1 0.0371 27 C23 -4.3285 -5.1657 -0.0187 C.ar 1 ****1 -0.0302 28 C24 -4.0287 -5.9658 1.0946 C.ar 1 ****1 -0.0557 29 C25 -3.6990 -7.3142 0.9323 C.ar 1 ****1 -0.0431 30 C26 -3.6575 -7.8676 -0.3453 C.ar 1 ****1 0.0410 31 C27 -3.9418 -7.0843 -1.4618 C.ar 1 ****1 -0.0431 32 C28 -4.2718 -5.7359 -1.2997 C.ar 1 ****1 -0.0557 33 Cl1 -3.2448 -9.5260 -0.5471 Cl 1 ****1 -0.0835 34 H -2.9343 0.9329 0.9254 H 1 ****1 0.0626 35 H -0.8448 -2.6631 0.2841 H 1 ****1 0.0632 36 H -0.8853 2.1836 0.5908 H 1 ****1 0.0636 37 H 3.6321 -1.3611 -0.4475 H 1 ****1 0.0599 38 H 3.7732 1.0979 -1.5340 H 1 ****1 0.0294 39 H 4.7822 1.3352 -0.1798 H 1 ****1 0.0294 40 H 3.3986 3.4049 -1.2088 H 1 ****1 0.0359 41 H 3.5743 3.3342 0.4834 H 1 ****1 0.0359 42 H 2.5350 -0.0615 2.3623 H 1 ****1 0.0254 43 H 3.1578 1.5593 2.1667 H 1 ****1 0.0254 44 H 4.2064 0.1842 1.9161 H 1 ****1 0.0254 45 H 2.1403 -3.8920 1.1300 H 1 ****1 0.0624 46 H 2.2478 -6.1570 0.2711 H 1 ****1 0.0620 47 H 1.4887 -4.7245 -3.6076 H 1 ****1 0.0620 48 H 1.3849 -2.4610 -2.7510 H 1 ****1 0.0624 49 H 2.0319 -7.7182 -1.4665 H 1 ****1 0.0278 50 H 2.5781 -7.1411 -3.0227 H 1 ****1 0.0278 51 H 0.8678 -7.2422 -2.6796 H 1 ****1 0.0278 52 H -2.6708 -3.2474 -0.3823 H 1 ****1 0.1493 53 H -5.3084 -3.3883 -0.6257 H 1 ****1 0.0512 54 H -5.1315 -3.5669 1.1093 H 1 ****1 0.0512 55 H -4.0518 -5.5550 2.0411 H 1 ****1 0.0621 56 H -3.4869 -7.8980 1.7564 H 1 ****1 0.0632 57 H -3.9089 -7.4988 -2.4063 H 1 ****1 0.0632 58 H -4.4751 -5.1552 -2.1282 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 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-0.5938 C.ar 1 ****1 -0.0175 17 C15 1.7633 -3.5262 0.3114 C.ar 1 ****1 -0.0538 18 C16 1.7971 -4.8530 -0.1413 C.ar 1 ****1 -0.0583 19 C17 1.6971 -5.1444 -1.5064 C.ar 1 ****1 -0.0504 20 C18 1.5332 -4.0870 -2.4089 C.ar 1 ****1 -0.0583 21 C19 1.5109 -2.7594 -1.9585 C.ar 1 ****1 -0.0538 22 C20 -3.2771 -0.6112 0.8694 C.2 1 ****1 0.2444 23 O2 -4.1216 -0.0164 1.5411 O.2 1 ****1 -0.2702 24 C21 1.7347 -6.5629 -2.0011 C.3 1 ****1 -0.0397 25 N2 -3.5243 -1.8048 0.2370 N.am 1 ****1 -0.3072 26 C22 -4.7874 -2.4829 0.4087 C.3 1 ****1 0.0371 27 C23 -4.8561 -3.7354 -0.4231 C.ar 1 ****1 -0.0301 28 C24 -4.3738 -4.9505 0.0872 C.ar 1 ****1 -0.0542 29 C25 -4.3962 -6.1181 -0.6876 C.ar 1 ****1 -0.0501 30 C26 -4.9056 -6.0621 -1.9894 C.ar 1 ****1 -0.0588 31 C27 -5.3871 -4.8597 -2.5073 C.ar 1 ****1 -0.0612 32 C28 -5.3525 -3.6992 -1.7329 C.ar 1 ****1 -0.0571 33 C29 -3.8058 -7.3921 -0.1598 C.3 1 ****1 -0.0397 34 H -2.6017 1.9472 1.0085 H 1 ****1 0.0626 35 H -0.8883 -1.8407 0.3538 H 1 ****1 0.0632 36 H -0.4330 2.9846 0.7208 H 1 ****1 0.0636 37 H 3.6928 -1.0152 -0.3332 H 1 ****1 0.0599 38 H 4.0201 1.4309 -1.4754 H 1 ****1 0.0294 39 H 5.1067 1.5335 -0.1646 H 1 ****1 0.0294 40 H 3.9168 3.7582 -1.1282 H 1 ****1 0.0359 41 H 4.1856 3.6575 0.5509 H 1 ****1 0.0359 42 H 2.7999 0.4126 2.4702 H 1 ****1 0.0254 43 H 3.5789 1.9600 2.2431 H 1 ****1 0.0254 44 H 4.4749 0.4835 1.9782 H 1 ****1 0.0254 45 H 1.8358 -3.3294 1.3218 H 1 ****1 0.0624 46 H 1.8967 -5.6223 0.5393 H 1 ****1 0.0620 47 H 1.4277 -4.2866 -3.4159 H 1 ****1 0.0620 48 H 1.4042 -1.9910 -2.6391 H 1 ****1 0.0624 49 H 1.8656 -7.2264 -1.1720 H 1 ****1 0.0278 50 H 2.5496 -6.6808 -2.6844 H 1 ****1 0.0278 51 H 0.8156 -6.7914 -2.4991 H 1 ****1 0.0278 52 H -2.8327 -2.2025 -0.3398 H 1 ****1 0.1493 53 H -5.5784 -1.8255 0.1139 H 1 ****1 0.0512 54 H -4.8852 -2.7569 1.4384 H 1 ****1 0.0512 55 H -3.9970 -4.9848 1.0473 H 1 ****1 0.0623 56 H -4.9252 -6.9152 -2.5699 H 1 ****1 0.0620 57 H -5.7698 -4.8283 -3.4652 H 1 ****1 0.0618 58 H -5.6945 -2.8090 -2.1274 H 1 ****1 0.0621 59 H -3.4721 -7.2409 0.8455 H 1 ****1 0.0278 60 H -2.9766 -7.6811 -0.7713 H 1 ****1 0.0278 61 H -4.5476 -8.1630 -0.1773 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 33 1 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 33 61 1 @MOLECULE DC-LH-0000737 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9564 0.9957 0.5495 C.ar 1 ****1 -0.0478 2 C2 -1.9844 -0.3983 0.5105 C.ar 1 ****1 0.0374 3 C3 -0.7864 -1.1124 0.3952 C.ar 1 ****1 -0.0401 4 C4 0.4480 -0.4441 0.3543 C.ar 1 ****1 0.0046 5 C5 0.4726 0.9652 0.4472 C.ar 1 ****1 0.0449 6 C6 -0.7346 1.6717 0.5275 C.ar 1 ****1 -0.0389 7 C7 1.6982 -1.2117 0.1122 C.2 1 ****1 -0.0109 8 C8 2.8626 -0.5393 0.1855 C.2 1 ****1 -0.0523 9 C9 2.9712 0.9072 0.5815 C.3 1 ****1 0.0589 10 N1 1.7216 1.6243 0.3999 N.am 1 ****1 -0.2614 11 C10 3.9133 1.7173 -0.3081 C.3 1 ****1 -0.0194 12 C11 3.4342 3.1514 -0.0977 C.3 1 ****1 0.0267 13 C12 1.9483 2.9792 0.1285 C.2 1 ****1 0.2206 14 O1 1.1502 3.8999 0.0524 O.2 1 ****1 -0.2752 15 C13 3.4302 0.9631 2.0537 C.3 1 ****1 -0.0395 16 C14 1.7808 -2.6560 -0.2012 C.ar 1 ****1 -0.0175 17 C15 1.7436 -3.0976 -1.5283 C.ar 1 ****1 -0.0538 18 C16 1.7906 -4.4650 -1.8218 C.ar 1 ****1 -0.0583 19 C17 1.8764 -5.4112 -0.7939 C.ar 1 ****1 -0.0504 20 C18 1.9257 -4.9676 0.5333 C.ar 1 ****1 -0.0583 21 C19 1.8775 -3.6008 0.8283 C.ar 1 ****1 -0.0538 22 C20 -3.3010 -1.0874 0.5718 C.2 1 ****1 0.2444 23 O2 -4.3066 -0.5371 0.1396 O.2 1 ****1 -0.2702 24 C21 1.9270 -6.8808 -1.0977 C.3 1 ****1 -0.0397 25 N2 -3.3019 -2.3282 1.1701 N.am 1 ****1 -0.3072 26 C22 -4.5030 -3.1199 1.2904 C.3 1 ****1 0.0371 27 C23 -4.6614 -4.0384 0.1061 C.ar 1 ****1 -0.0302 28 C24 -4.1045 -5.3247 0.1186 C.ar 1 ****1 -0.0559 29 C25 -4.1982 -6.1468 -1.0072 C.ar 1 ****1 -0.0440 30 C26 -4.8396 -5.6856 -2.1619 C.ar 1 ****1 0.0518 31 C27 -5.4068 -4.4094 -2.1782 C.ar 1 ****1 -0.0440 32 C28 -5.3180 -3.5915 -1.0501 C.ar 1 ****1 -0.0559 33 C29 -4.8957 -6.5110 -3.3291 C.1 1 ****1 0.0992 34 N3 -4.9287 -7.1840 -4.2798 N.1 1 ****1 -0.1909 35 H -2.8393 1.5280 0.5946 H 1 ****1 0.0626 36 H -0.8104 -2.1426 0.3396 H 1 ****1 0.0632 37 H -0.7208 2.7027 0.5708 H 1 ****1 0.0636 38 H 3.7316 -1.0467 -0.0436 H 1 ****1 0.0599 39 H 3.8189 1.4267 -1.3336 H 1 ****1 0.0294 40 H 4.9462 1.5776 -0.0664 H 1 ****1 0.0294 41 H 3.6253 3.7522 -0.9622 H 1 ****1 0.0359 42 H 3.9304 3.6494 0.7090 H 1 ****1 0.0359 43 H 2.7585 0.3907 2.6587 H 1 ****1 0.0254 44 H 3.4332 1.9795 2.3879 H 1 ****1 0.0254 45 H 4.4172 0.5579 2.1352 H 1 ****1 0.0254 46 H 1.6811 -2.4104 -2.2957 H 1 ****1 0.0624 47 H 1.7618 -4.7785 -2.8046 H 1 ****1 0.0620 48 H 1.9982 -5.6544 1.3002 H 1 ****1 0.0620 49 H 1.9133 -3.2868 1.8107 H 1 ****1 0.0624 50 H 1.8784 -7.0281 -2.1564 H 1 ****1 0.0278 51 H 1.0978 -7.3703 -0.6310 H 1 ****1 0.0278 52 H 2.8410 -7.2914 -0.7221 H 1 ****1 0.0278 53 H -2.4571 -2.6862 1.5269 H 1 ****1 0.1493 54 H -5.3493 -2.4672 1.3434 H 1 ****1 0.0512 55 H -4.4339 -3.7142 2.1776 H 1 ****1 0.0512 56 H -3.6223 -5.6666 0.9646 H 1 ****1 0.0621 57 H -3.7936 -7.0959 -0.9869 H 1 ****1 0.0630 58 H -5.8916 -4.0710 -3.0241 H 1 ****1 0.0630 59 H -5.7394 -2.6495 -1.0670 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 33 34 3 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 28 56 1 61 29 57 1 62 31 58 1 63 32 59 1 @MOLECULE DC-LH-0000738 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0559 1.0072 0.9340 C.ar 1 ****1 -0.0478 2 C2 -2.0941 -0.3763 0.7419 C.ar 1 ****1 0.0374 3 C3 -0.9019 -1.0783 0.5031 C.ar 1 ****1 -0.0401 4 C4 0.3337 -0.4080 0.4538 C.ar 1 ****1 0.0046 5 C5 0.3555 0.9958 0.6305 C.ar 1 ****1 0.0449 6 C6 -0.8378 1.6872 0.8784 C.ar 1 ****1 -0.0389 7 C7 1.5885 -1.1418 0.1280 C.2 1 ****1 -0.0109 8 C8 2.7437 -0.4496 0.1712 C.2 1 ****1 -0.0523 9 C9 2.8548 0.9872 0.5873 C.3 1 ****1 0.0589 10 N1 1.5853 1.6794 0.4962 N.am 1 ****1 -0.2614 11 C10 3.7310 1.8166 -0.3507 C.3 1 ****1 -0.0194 12 C11 3.2284 3.2387 -0.1234 C.3 1 ****1 0.0267 13 C12 1.7628 3.0322 0.1850 C.2 1 ****1 0.2206 14 O1 0.9344 3.9296 0.1267 O.2 1 ****1 -0.2752 15 C13 3.3963 1.0338 2.0289 C.3 1 ****1 -0.0395 16 C14 1.7381 -2.5728 -0.2193 C.ar 1 ****1 -0.0175 17 C15 1.6742 -2.9908 -1.5531 C.ar 1 ****1 -0.0538 18 C16 1.9005 -4.3310 -1.8885 C.ar 1 ****1 -0.0583 19 C17 2.1821 -5.2772 -0.8958 C.ar 1 ****1 -0.0504 20 C18 2.2776 -4.8530 0.4345 C.ar 1 ****1 -0.0583 21 C19 2.0520 -3.5134 0.7713 C.ar 1 ****1 -0.0538 22 C20 -3.4248 -1.0547 0.7514 C.2 1 ****1 0.2444 23 O2 -4.4300 -0.4477 0.4219 O.2 1 ****1 -0.2702 24 C21 2.4318 -6.7134 -1.2562 C.3 1 ****1 -0.0397 25 N2 -3.4259 -2.3667 1.1799 N.am 1 ****1 -0.3072 26 C22 -4.6385 -3.1462 1.2693 C.3 1 ****1 0.0385 27 C23 -4.9116 -3.9344 0.0127 C.ar 1 ****1 -0.0120 28 C24 -4.4199 -5.2336 -0.1878 C.ar 1 ****1 0.0456 29 C25 -4.7717 -5.9625 -1.3295 C.ar 1 ****1 -0.0431 30 C26 -5.5902 -5.3929 -2.3032 C.ar 1 ****1 -0.0604 31 C27 -6.0356 -4.0832 -2.1495 C.ar 1 ****1 -0.0614 32 C28 -5.6973 -3.3584 -1.0032 C.ar 1 ****1 -0.0557 33 Cl1 -3.3537 -5.9916 0.9427 Cl 1 ****1 -0.0832 34 H -2.9286 1.5268 1.1170 H 1 ****1 0.0626 35 H -0.9326 -2.1001 0.3619 H 1 ****1 0.0632 36 H -0.8160 2.7090 1.0213 H 1 ****1 0.0636 37 H 3.6098 -0.9407 -0.1002 H 1 ****1 0.0599 38 H 3.5935 1.5184 -1.3690 H 1 ****1 0.0294 39 H 4.7776 1.7040 -0.1589 H 1 ****1 0.0294 40 H 3.3568 3.8374 -1.0009 H 1 ****1 0.0359 41 H 3.7553 3.7548 0.6518 H 1 ****1 0.0359 42 H 2.7674 0.4470 2.6653 H 1 ****1 0.0254 43 H 3.4067 2.0467 2.3735 H 1 ****1 0.0254 44 H 4.3910 0.6399 2.0491 H 1 ****1 0.0254 45 H 1.4587 -2.3063 -2.2948 H 1 ****1 0.0624 46 H 1.8593 -4.6243 -2.8771 H 1 ****1 0.0620 47 H 2.5162 -5.5333 1.1729 H 1 ****1 0.0620 48 H 2.1172 -3.2157 1.7573 H 1 ****1 0.0624 49 H 2.3127 -6.8422 -2.3117 H 1 ****1 0.0278 50 H 1.7328 -7.3375 -0.7397 H 1 ****1 0.0278 51 H 3.4278 -6.9840 -0.9741 H 1 ****1 0.0278 52 H -2.5715 -2.7852 1.4331 H 1 ****1 0.1493 53 H -5.4603 -2.4838 1.4444 H 1 ****1 0.0512 54 H -4.5184 -3.8441 2.0715 H 1 ****1 0.0512 55 H -4.4234 -6.9264 -1.4509 H 1 ****1 0.0632 56 H -5.8646 -5.9396 -3.1343 H 1 ****1 0.0618 57 H -6.6162 -3.6469 -2.8827 H 1 ****1 0.0618 58 H -6.0286 -2.3865 -0.9002 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000739 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1246 0.9324 0.9706 C.ar 1 ****1 -0.0478 2 C2 -2.1567 -0.4609 0.9351 C.ar 1 ****1 0.0374 3 C3 -0.9768 -1.1878 0.7052 C.ar 1 ****1 -0.0401 4 C4 0.2454 -0.5257 0.5063 C.ar 1 ****1 0.0046 5 C5 0.2705 0.8893 0.5802 C.ar 1 ****1 0.0449 6 C6 -0.9148 1.6016 0.8045 C.ar 1 ****1 -0.0389 7 C7 1.4708 -1.2877 0.1174 C.2 1 ****1 -0.0109 8 C8 2.6307 -0.5966 0.0962 C.2 1 ****1 -0.0523 9 C9 2.7610 0.8514 0.5017 C.3 1 ****1 0.0589 10 N1 1.4985 1.5569 0.3837 N.am 1 ****1 -0.2614 11 C10 3.6539 1.6809 -0.4244 C.3 1 ****1 -0.0194 12 C11 3.1588 3.1077 -0.2020 C.3 1 ****1 0.0267 13 C12 1.6851 2.9136 0.0844 C.2 1 ****1 0.2206 14 O1 0.8719 3.8161 0.0305 O.2 1 ****1 -0.2752 15 C13 3.2857 0.9153 1.9516 C.3 1 ****1 -0.0395 16 C14 1.5367 -2.7283 -0.2598 C.ar 1 ****1 -0.0175 17 C15 1.3970 -3.1298 -1.5956 C.ar 1 ****1 -0.0538 18 C16 1.4752 -4.4863 -1.9543 C.ar 1 ****1 -0.0583 19 C17 1.6907 -5.4722 -0.9849 C.ar 1 ****1 -0.0504 20 C18 1.8354 -5.0739 0.3492 C.ar 1 ****1 -0.0583 21 C19 1.7565 -3.7181 0.7084 C.ar 1 ****1 -0.0538 22 C20 -3.4737 -1.1361 1.0728 C.2 1 ****1 0.2444 23 O2 -4.4996 -0.5782 0.7064 O.2 1 ****1 -0.2702 24 C21 1.8215 -6.9215 -1.3658 C.3 1 ****1 -0.0397 25 N2 -3.4421 -2.3885 1.6372 N.am 1 ****1 -0.3071 26 C22 -4.6500 -3.1483 1.8513 C.3 1 ****1 0.0399 27 C23 -4.3424 -4.6176 1.8574 C.ar 1 ****1 0.0048 28 C24 -4.0170 -5.2679 3.0494 C.ar 1 ****1 0.1281 29 C25 -3.7063 -6.6242 3.0734 C.ar 1 ****1 -0.0261 30 C26 -3.7098 -7.3537 1.8862 C.ar 1 ****1 -0.0590 31 C27 -4.0146 -6.7185 0.6820 C.ar 1 ****1 -0.0613 32 C28 -4.3234 -5.3555 0.6647 C.ar 1 ****1 -0.0543 33 F1 -3.9876 -4.5786 4.1989 F 1 ****1 -0.2051 34 H -2.9951 1.4664 1.1195 H 1 ****1 0.0626 35 H -1.0086 -2.2190 0.6822 H 1 ****1 0.0632 36 H -0.8912 2.6324 0.8471 H 1 ****1 0.0636 37 H 3.4816 -1.0894 -0.2171 H 1 ****1 0.0599 38 H 3.5271 1.3857 -1.4450 H 1 ****1 0.0294 39 H 4.6971 1.5622 -0.2180 H 1 ****1 0.0294 40 H 3.3053 3.7067 -1.0764 H 1 ****1 0.0359 41 H 3.6780 3.6176 0.5824 H 1 ****1 0.0359 42 H 2.6522 0.3316 2.5862 H 1 ****1 0.0254 43 H 3.2867 1.9317 2.2861 H 1 ****1 0.0254 44 H 4.2821 0.5270 1.9878 H 1 ****1 0.0254 45 H 1.2345 -2.4191 -2.3260 H 1 ****1 0.0624 46 H 1.3725 -4.7586 -2.9444 H 1 ****1 0.0620 47 H 2.0020 -5.7852 1.0781 H 1 ****1 0.0620 48 H 1.8619 -3.4470 1.6985 H 1 ****1 0.0624 49 H 1.6801 -7.0270 -2.4212 H 1 ****1 0.0278 50 H 1.0814 -7.4947 -0.8477 H 1 ****1 0.0278 51 H 2.7962 -7.2737 -1.0996 H 1 ****1 0.0278 52 H -2.5764 -2.7759 1.9014 H 1 ****1 0.1493 53 H -5.3453 -2.9358 1.0662 H 1 ****1 0.0513 54 H -5.0720 -2.8755 2.7959 H 1 ****1 0.0513 55 H -3.4744 -7.0873 3.9660 H 1 ****1 0.0646 56 H -3.4875 -8.3614 1.8977 H 1 ****1 0.0618 57 H -4.0121 -7.2567 -0.1986 H 1 ****1 0.0618 58 H -4.5386 -4.8894 -0.2305 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000740 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8485 1.0674 0.7575 C.ar 1 ****1 -0.0478 2 C2 -1.8914 -0.3281 0.7134 C.ar 1 ****1 0.0374 3 C3 -0.7256 -1.0525 0.4289 C.ar 1 ****1 -0.0401 4 C4 0.4915 -0.3911 0.2047 C.ar 1 ****1 0.0046 5 C5 0.5384 1.0177 0.3102 C.ar 1 ****1 0.0449 6 C6 -0.6373 1.7376 0.5640 C.ar 1 ****1 -0.0389 7 C7 1.6955 -1.1527 -0.2351 C.2 1 ****1 -0.0109 8 C8 2.8727 -0.4950 -0.2122 C.2 1 ****1 -0.0523 9 C9 3.0257 0.9206 0.2776 C.3 1 ****1 0.0589 10 N1 1.7846 1.6645 0.1367 N.am 1 ****1 -0.2614 11 C10 3.9837 1.7556 -0.5719 C.3 1 ****1 -0.0194 12 C11 3.5106 3.1844 -0.3288 C.3 1 ****1 0.0267 13 C12 2.0215 3.0166 -0.1140 C.2 1 ****1 0.2206 14 O1 1.2247 3.9466 -0.1729 O.2 1 ****1 -0.2752 15 C13 3.4857 0.8947 1.7498 C.3 1 ****1 -0.0395 16 C14 1.7265 -2.5566 -0.7144 C.ar 1 ****1 -0.0175 17 C15 1.9516 -3.6121 0.1789 C.ar 1 ****1 -0.0538 18 C16 2.0191 -4.9341 -0.2801 C.ar 1 ****1 -0.0583 19 C17 1.8581 -5.2266 -1.6391 C.ar 1 ****1 -0.0504 20 C18 1.6047 -4.1763 -2.5287 C.ar 1 ****1 -0.0583 21 C19 1.5513 -2.8520 -2.0729 C.ar 1 ****1 -0.0538 22 C20 -3.1953 -1.0174 0.9144 C.2 1 ****1 0.2444 23 O2 -4.2435 -0.4710 0.5901 O.2 1 ****1 -0.2702 24 C21 1.8906 -6.6480 -2.1230 C.3 1 ****1 -0.0397 25 N2 -3.1362 -2.2648 1.4938 N.am 1 ****1 -0.3072 26 C22 -4.3378 -3.0216 1.7507 C.3 1 ****1 0.0372 27 C23 -4.0121 -4.3462 2.3899 C.ar 1 ****1 -0.0289 28 C24 -3.9433 -4.4667 3.7862 C.ar 1 ****1 -0.0387 29 C25 -3.6232 -5.6933 4.3700 C.ar 1 ****1 0.0413 30 C26 -3.3566 -6.8072 3.5768 C.ar 1 ****1 -0.0434 31 C27 -3.4090 -6.6940 2.1880 C.ar 1 ****1 -0.0601 32 C28 -3.7313 -5.4696 1.5977 C.ar 1 ****1 -0.0570 33 Cl1 -3.5577 -5.8329 6.0841 Cl 1 ****1 -0.0835 34 H -2.7122 1.6043 0.9332 H 1 ****1 0.0626 35 H -0.7628 -2.0829 0.3839 H 1 ****1 0.0632 36 H -0.6085 2.7682 0.6082 H 1 ****1 0.0636 37 H 3.7142 -0.9886 -0.5486 H 1 ****1 0.0599 38 H 3.9043 1.4961 -1.6069 H 1 ****1 0.0294 39 H 5.0116 1.6048 -0.3157 H 1 ****1 0.0294 40 H 3.7095 3.8052 -1.1773 H 1 ****1 0.0359 41 H 4.0049 3.6588 0.4931 H 1 ****1 0.0359 42 H 2.8030 0.3062 2.3265 H 1 ****1 0.0254 43 H 3.5086 1.8930 2.1340 H 1 ****1 0.0254 44 H 4.4645 0.4668 1.8102 H 1 ****1 0.0254 45 H 2.0688 -3.4138 1.1848 H 1 ****1 0.0624 46 H 2.1893 -5.6997 0.3906 H 1 ****1 0.0620 47 H 1.4559 -4.3788 -3.5296 H 1 ****1 0.0620 48 H 1.3812 -2.0870 -2.7444 H 1 ****1 0.0624 49 H 2.0976 -7.3001 -1.3003 H 1 ****1 0.0278 50 H 2.6549 -6.7551 -2.8641 H 1 ****1 0.0278 51 H 0.9424 -6.9015 -2.5492 H 1 ****1 0.0278 52 H -2.2615 -2.6462 1.7363 H 1 ****1 0.1493 53 H -4.8473 -3.1947 0.8259 H 1 ****1 0.0512 54 H -4.9577 -2.4622 2.4198 H 1 ****1 0.0512 55 H -4.1298 -3.6458 4.3833 H 1 ****1 0.0635 56 H -3.1214 -7.7115 4.0149 H 1 ****1 0.0632 57 H -3.2097 -7.5154 1.5959 H 1 ****1 0.0618 58 H -3.7630 -5.3907 0.5692 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 33 1 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 30 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000741 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9881 0.7672 0.9868 C.ar 1 ****1 -0.0478 2 C2 -1.9966 -0.5784 0.6162 C.ar 1 ****1 0.0377 3 C3 -0.7934 -1.2162 0.2622 C.ar 1 ****1 -0.0401 4 C4 0.4124 -0.4982 0.2217 C.ar 1 ****1 0.0046 5 C5 0.3845 0.8845 0.5130 C.ar 1 ****1 0.0449 6 C6 -0.8060 1.4989 0.9103 C.ar 1 ****1 -0.0389 7 C7 1.6877 -1.1449 -0.1916 C.2 1 ****1 -0.0109 8 C8 2.8198 -0.4188 -0.0793 C.2 1 ****1 -0.0523 9 C9 2.8698 0.9858 0.4568 C.3 1 ****1 0.0589 10 N1 1.5741 1.6265 0.3731 N.am 1 ****1 -0.2614 11 C10 3.7408 1.9234 -0.3811 C.3 1 ****1 -0.0194 12 C11 3.1409 3.3013 -0.1117 C.3 1 ****1 0.0267 13 C12 1.6802 2.9970 0.1284 C.2 1 ****1 0.2206 14 O1 0.7976 3.8398 0.0791 O.2 1 ****1 -0.2752 15 C13 3.3491 0.9575 1.9212 C.3 1 ****1 -0.0395 16 C14 1.8585 -2.5333 -0.6711 C.ar 1 ****1 -0.0175 17 C15 1.8248 -2.8245 -2.0402 C.ar 1 ****1 -0.0538 18 C16 2.0350 -4.1333 -2.4903 C.ar 1 ****1 -0.0583 19 C17 2.2774 -5.1689 -1.5802 C.ar 1 ****1 -0.0504 20 C18 2.3113 -4.8755 -0.2123 C.ar 1 ****1 -0.0583 21 C19 2.1030 -3.5686 0.2402 C.ar 1 ****1 -0.0538 22 C20 -3.2678 -1.3562 0.5688 C.2 1 ****1 0.2483 23 O2 -3.2182 -2.5569 0.8123 O.2 1 ****1 -0.2699 24 C21 2.5307 -6.5708 -2.0533 C.3 1 ****1 -0.0397 25 N2 -4.3835 -0.6259 0.1913 N.am 1 ****1 -0.2815 26 C22 -5.6907 -1.1113 -0.0267 C.ar 1 ****1 0.0337 27 C23 -6.0786 -2.4301 0.2081 C.ar 1 ****1 -0.0405 28 C24 -7.3757 -2.8534 -0.0977 C.ar 1 ****1 -0.0600 29 C25 -8.3006 -1.9578 -0.6283 C.ar 1 ****1 -0.0616 30 C26 -7.9349 -0.6312 -0.8362 C.ar 1 ****1 -0.0600 31 C27 -6.6371 -0.2088 -0.5337 C.ar 1 ****1 -0.0405 32 H -2.8556 1.2185 1.3166 H 1 ****1 0.0626 33 H -0.7974 -2.2218 0.0301 H 1 ****1 0.0632 34 H -0.8090 2.5030 1.1489 H 1 ****1 0.0636 35 H 3.7059 -0.8541 -0.3798 H 1 ****1 0.0599 36 H 3.6795 1.6759 -1.4202 H 1 ****1 0.0294 37 H 4.7791 1.8641 -0.1296 H 1 ****1 0.0294 38 H 3.2652 3.9463 -0.9562 H 1 ****1 0.0359 39 H 3.6051 3.8097 0.7074 H 1 ****1 0.0359 40 H 2.7267 0.2966 2.4875 H 1 ****1 0.0254 41 H 3.2919 1.9429 2.3343 H 1 ****1 0.0254 42 H 4.3616 0.6133 1.9585 H 1 ****1 0.0254 43 H 1.6441 -2.0704 -2.7210 H 1 ****1 0.0624 44 H 2.0110 -4.3365 -3.5018 H 1 ****1 0.0620 45 H 2.4916 -5.6300 0.4685 H 1 ****1 0.0620 46 H 2.1296 -3.3658 1.2517 H 1 ****1 0.0624 47 H 2.4644 -6.6044 -3.1207 H 1 ****1 0.0278 48 H 1.7999 -7.2277 -1.6297 H 1 ****1 0.0278 49 H 3.5082 -6.8795 -1.7468 H 1 ****1 0.0278 50 H -4.2490 0.3406 0.0604 H 1 ****1 0.1551 51 H -5.4033 -3.0986 0.6106 H 1 ****1 0.0636 52 H -7.6489 -3.8343 0.0706 H 1 ****1 0.0618 53 H -9.2529 -2.2763 -0.8662 H 1 ****1 0.0618 54 H -8.6215 0.0404 -1.2137 H 1 ****1 0.0618 55 H -6.3727 0.7772 -0.6850 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 26 ar 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 24 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000742 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9047 1.0486 -0.1124 C.ar 1 ****1 -0.0478 2 C2 -1.8708 -0.3498 -0.0796 C.ar 1 ****1 0.0377 3 C3 -0.6380 -1.0121 -0.0425 C.ar 1 ****1 -0.0401 4 C4 0.5641 -0.2835 -0.0366 C.ar 1 ****1 0.0046 5 C5 0.5163 1.1291 -0.0556 C.ar 1 ****1 0.0449 6 C6 -0.7183 1.7813 -0.1177 C.ar 1 ****1 -0.0389 7 C7 1.8778 -0.9787 -0.0996 C.2 1 ****1 -0.0109 8 C8 2.9833 -0.2421 0.1308 C.2 1 ****1 -0.0523 9 C9 2.9436 1.2184 0.4868 C.3 1 ****1 0.0589 10 N1 1.7326 1.8451 -0.0144 N.am 1 ****1 -0.2614 11 C10 4.0289 2.0439 -0.2052 C.3 1 ****1 -0.0194 12 C11 3.4310 3.4496 -0.2431 C.3 1 ****1 0.0267 13 C12 1.9459 3.1804 -0.3579 C.2 1 ****1 0.2206 14 O1 1.1339 4.0263 -0.7076 O.2 1 ****1 -0.2752 15 C13 3.0419 1.3660 2.0183 C.3 1 ****1 -0.0395 16 C14 2.0853 -2.4060 -0.4154 C.ar 1 ****1 -0.0175 17 C15 2.2400 -2.8143 -1.7449 C.ar 1 ****1 -0.0538 18 C16 2.4202 -4.1657 -2.0516 C.ar 1 ****1 -0.0583 19 C17 2.4498 -5.1276 -1.0344 C.ar 1 ****1 -0.0504 20 C18 2.2965 -4.7166 0.2949 C.ar 1 ****1 -0.0583 21 C19 2.1196 -3.3643 0.6035 C.ar 1 ****1 -0.0538 22 C20 -3.1312 -1.1517 -0.0881 C.2 1 ****1 0.2483 23 O2 -3.1547 -2.2201 0.5091 O.2 1 ****1 -0.2699 24 C21 2.6224 -6.5776 -1.3805 C.3 1 ****1 -0.0397 25 N2 -4.1550 -0.5791 -0.8186 N.am 1 ****1 -0.2815 26 C22 -5.4544 -1.0709 -1.0367 C.ar 1 ****1 0.0337 27 C23 -5.9300 -2.2842 -0.5456 C.ar 1 ****1 -0.0402 28 C24 -7.2270 -2.7100 -0.8582 C.ar 1 ****1 -0.0571 29 C25 -8.0618 -1.9277 -1.6642 C.ar 1 ****1 -0.0503 30 C26 -7.5938 -0.6962 -2.1279 C.ar 1 ****1 -0.0571 31 C27 -6.3008 -0.2736 -1.8175 C.ar 1 ****1 -0.0402 32 C28 -9.4505 -2.3738 -2.0096 C.3 1 ****1 -0.0397 33 H -2.8119 1.5401 -0.1328 H 1 ****1 0.0626 34 H -0.6115 -2.0435 -0.0193 H 1 ****1 0.0632 35 H -0.7520 2.8115 -0.1678 H 1 ****1 0.0636 36 H 3.9034 -0.7040 0.0591 H 1 ****1 0.0599 37 H 4.2154 1.6798 -1.1940 H 1 ****1 0.0294 38 H 4.9715 2.0032 0.2995 H 1 ****1 0.0294 39 H 3.7896 3.9982 -1.0889 H 1 ****1 0.0359 40 H 3.6890 4.0425 0.6095 H 1 ****1 0.0359 41 H 2.2752 0.7818 2.4829 H 1 ****1 0.0254 42 H 2.9182 2.3945 2.2862 H 1 ****1 0.0254 43 H 4.0004 1.0241 2.3488 H 1 ****1 0.0254 44 H 2.2209 -2.1139 -2.5026 H 1 ****1 0.0624 45 H 2.5323 -4.4571 -3.0352 H 1 ****1 0.0620 46 H 2.3140 -5.4168 1.0528 H 1 ****1 0.0620 47 H 2.0140 -3.0716 1.5875 H 1 ****1 0.0624 48 H 2.7227 -6.6817 -2.4407 H 1 ****1 0.0278 49 H 1.7675 -7.1280 -1.0473 H 1 ****1 0.0278 50 H 3.5002 -6.9568 -0.9003 H 1 ****1 0.0278 51 H -3.9478 0.2855 -1.2413 H 1 ****1 0.1551 52 H -5.3251 -2.8709 0.0501 H 1 ****1 0.0636 53 H -7.5710 -3.6107 -0.4900 H 1 ****1 0.0621 54 H -8.2066 -0.0965 -2.7022 H 1 ****1 0.0621 55 H -5.9642 0.6371 -2.1673 H 1 ****1 0.0636 56 H -9.6360 -3.3330 -1.5731 H 1 ****1 0.0278 57 H -9.5495 -2.4407 -3.0729 H 1 ****1 0.0278 58 H -10.1574 -1.6662 -1.6294 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 24 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 32 58 1 @MOLECULE DC-LH-0000743 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1772 0.8681 1.0809 C.ar 1 ****1 -0.0478 2 C2 -2.2256 -0.5082 0.8457 C.ar 1 ****1 0.0377 3 C3 -1.0584 -1.1946 0.4634 C.ar 1 ****1 -0.0401 4 C4 0.1587 -0.5194 0.3077 C.ar 1 ****1 0.0046 5 C5 0.1813 0.8788 0.5221 C.ar 1 ****1 0.0449 6 C6 -0.9823 1.5603 0.9043 C.ar 1 ****1 -0.0389 7 C7 1.3909 -1.2522 -0.1195 C.2 1 ****1 -0.0109 8 C8 2.5468 -0.5576 -0.0740 C.2 1 ****1 -0.0523 9 C9 2.6635 0.8652 0.4125 C.3 1 ****1 0.0589 10 N1 1.3956 1.5640 0.3344 N.am 1 ****1 -0.2614 11 C10 3.5510 1.7433 -0.4694 C.3 1 ****1 -0.0194 12 C11 3.0268 3.1543 -0.2104 C.3 1 ****1 0.0267 13 C12 1.5630 2.9239 0.0709 C.2 1 ****1 0.2206 14 O1 0.7208 3.8158 0.0323 O.2 1 ****1 -0.2752 15 C13 3.1797 0.8518 1.8658 C.3 1 ****1 -0.0395 16 C14 1.4923 -2.6809 -0.5350 C.ar 1 ****1 -0.0175 17 C15 1.4089 -3.0511 -1.8843 C.ar 1 ****1 -0.0538 18 C16 1.5227 -4.3974 -2.2732 C.ar 1 ****1 -0.0583 19 C17 1.7036 -5.4059 -1.3200 C.ar 1 ****1 -0.0504 20 C18 1.8118 -5.0376 0.0256 C.ar 1 ****1 -0.0583 21 C19 1.7185 -3.6906 0.4125 C.ar 1 ****1 -0.0538 22 C20 -3.5276 -1.2087 1.0512 C.2 1 ****1 0.2483 23 O2 -4.3397 -0.7129 1.8244 O.2 1 ****1 -0.2699 24 C21 1.8298 -6.8500 -1.7218 C.3 1 ****1 -0.0397 25 N2 -3.6822 -2.3800 0.3360 N.am 1 ****1 -0.2815 26 C22 -4.7813 -3.2557 0.3594 C.ar 1 ****1 0.0338 27 C23 -6.0018 -2.9543 0.9666 C.ar 1 ****1 -0.0378 28 C24 -7.0484 -3.8782 0.9337 C.ar 1 ****1 -0.0247 29 C25 -6.8644 -5.1045 0.3085 C.ar 1 ****1 0.1235 30 C26 -5.6557 -5.4233 -0.2957 C.ar 1 ****1 -0.0247 31 C27 -4.6163 -4.4933 -0.2798 C.ar 1 ****1 -0.0378 32 F1 -7.8668 -5.9917 0.2848 F 1 ****1 -0.2055 33 H -3.0257 1.3707 1.3849 H 1 ****1 0.0626 34 H -1.0998 -2.2120 0.2951 H 1 ****1 0.0632 35 H -0.9531 2.5807 1.0557 H 1 ****1 0.0636 36 H 3.4068 -1.0307 -0.3928 H 1 ****1 0.0599 37 H 3.4455 1.4795 -1.5010 H 1 ****1 0.0294 38 H 4.5925 1.6385 -0.2477 H 1 ****1 0.0294 39 H 3.1601 3.7782 -1.0695 H 1 ****1 0.0359 40 H 3.5365 3.6548 0.5862 H 1 ****1 0.0359 41 H 2.5448 0.2323 2.4641 H 1 ****1 0.0254 42 H 3.1751 1.8485 2.2550 H 1 ****1 0.0254 43 H 4.1773 0.4655 1.8864 H 1 ****1 0.0254 44 H 1.2619 -2.3249 -2.6027 H 1 ****1 0.0624 45 H 1.4722 -4.6450 -3.2738 H 1 ****1 0.0620 46 H 1.9621 -5.7646 0.7425 H 1 ****1 0.0620 47 H 1.8177 -3.4399 1.4087 H 1 ****1 0.0624 48 H 1.7201 -6.9359 -2.7827 H 1 ****1 0.0278 49 H 1.0674 -7.4231 -1.2368 H 1 ****1 0.0278 50 H 2.7917 -7.2181 -1.4317 H 1 ****1 0.0278 51 H -2.9378 -2.6301 -0.2578 H 1 ****1 0.1551 52 H -6.1308 -2.0468 1.4408 H 1 ****1 0.0637 53 H -7.9545 -3.6507 1.3720 H 1 ****1 0.0647 54 H -5.5275 -6.3398 -0.7523 H 1 ****1 0.0647 55 H -3.7206 -4.7171 -0.7411 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 24 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000744 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0989 0.5787 1.0749 C.ar 1 ****1 -0.0478 2 C2 -2.0816 -0.7871 0.7933 C.ar 1 ****1 0.0374 3 C3 -0.8622 -1.4265 0.5302 C.ar 1 ****1 -0.0401 4 C4 0.3323 -0.6945 0.4608 C.ar 1 ****1 0.0046 5 C5 0.2960 0.6980 0.6808 C.ar 1 ****1 0.0449 6 C6 -0.9161 1.3183 1.0123 C.ar 1 ****1 -0.0389 7 C7 1.5931 -1.3658 0.0537 C.2 1 ****1 -0.0109 8 C8 2.7200 -0.6278 0.0537 C.2 1 ****1 -0.0523 9 C9 2.7886 0.8036 0.5076 C.3 1 ****1 0.0589 10 N1 1.4854 1.4397 0.5035 N.am 1 ****1 -0.2614 11 C10 3.5782 1.7009 -0.4449 C.3 1 ****1 -0.0194 12 C11 3.0129 3.0901 -0.1626 C.3 1 ****1 0.0267 13 C12 1.5735 2.8100 0.2088 C.2 1 ****1 0.2206 14 O1 0.7025 3.6556 0.2002 O.2 1 ****1 -0.2752 15 C13 3.4002 0.8344 1.9208 C.3 1 ****1 -0.0395 16 C14 1.7472 -2.7854 -0.3289 C.ar 1 ****1 -0.0175 17 C15 2.0414 -3.7470 0.6460 C.ar 1 ****1 -0.0538 18 C16 2.2345 -5.0840 0.2863 C.ar 1 ****1 -0.0583 19 C17 2.1469 -5.4775 -1.0538 C.ar 1 ****1 -0.0504 20 C18 1.8182 -4.5210 -2.0225 C.ar 1 ****1 -0.0583 21 C19 1.6249 -3.1828 -1.6644 C.ar 1 ****1 -0.0538 22 C20 -3.3727 -1.5262 0.7332 C.2 1 ****1 0.2445 23 O2 -4.3585 -1.1269 1.3452 O.2 1 ****1 -0.2702 24 C21 2.3578 -6.9110 -1.4454 C.3 1 ****1 -0.0397 25 N2 -3.3915 -2.6260 -0.0887 N.am 1 ****1 -0.3008 26 C22 -4.6089 -3.3791 -0.3299 C.3 1 ****1 0.1093 27 C23 -4.3013 -4.4966 -1.3122 C.2 1 ****1 0.3242 28 O3 -5.1105 -5.5668 -1.0951 O.3 1 ****1 -0.4668 29 O4 -3.4407 -4.4197 -2.1843 O.2 1 ****1 -0.2491 30 C24 -4.8824 -6.6852 -1.9556 C.3 1 ****1 0.0817 31 H -2.9851 1.0424 1.3293 H 1 ****1 0.0626 32 H -0.8431 -2.4482 0.3859 H 1 ****1 0.0632 33 H -0.9347 2.3306 1.2119 H 1 ****1 0.0636 34 H 3.5899 -1.0726 -0.2784 H 1 ****1 0.0599 35 H 3.4126 1.4188 -1.4637 H 1 ****1 0.0294 36 H 4.6364 1.6403 -0.2988 H 1 ****1 0.0294 37 H 3.0707 3.7115 -1.0317 H 1 ****1 0.0359 38 H 3.5488 3.6132 0.6016 H 1 ****1 0.0359 39 H 2.8323 0.2003 2.5691 H 1 ****1 0.0254 40 H 3.3816 1.8364 2.2958 H 1 ****1 0.0254 41 H 4.4117 0.4878 1.8793 H 1 ****1 0.0254 42 H 2.1161 -3.4666 1.6364 H 1 ****1 0.0624 43 H 2.4431 -5.7855 1.0140 H 1 ****1 0.0620 44 H 1.7176 -4.8060 -3.0093 H 1 ****1 0.0620 45 H 1.3910 -2.4857 -2.3886 H 1 ****1 0.0624 46 H 2.5994 -7.4864 -0.5762 H 1 ****1 0.0278 47 H 3.1612 -6.9740 -2.1494 H 1 ****1 0.0278 48 H 1.4633 -7.2947 -1.8898 H 1 ****1 0.0278 49 H -2.5570 -2.9114 -0.5261 H 1 ****1 0.1496 50 H -5.3566 -2.7335 -0.7410 H 1 ****1 0.0577 51 H -4.9726 -3.7898 0.5888 H 1 ****1 0.0577 52 H -5.5645 -7.4713 -1.7073 H 1 ****1 0.0661 53 H -3.8778 -7.0320 -1.8310 H 1 ****1 0.0661 54 H -5.0339 -6.3894 -2.9727 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 27 29 2 33 28 30 1 34 1 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 15 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 20 44 1 48 21 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 30 52 1 56 30 53 1 57 30 54 1 @MOLECULE DC-LH-0000745 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3698 0.8455 0.1470 C.ar 1 ****1 -0.0460 2 C2 -2.3247 -0.5499 0.1713 C.ar 1 ****1 0.0597 3 C3 -1.0850 -1.2008 0.1090 C.ar 1 ****1 -0.0383 4 C4 0.1109 -0.4737 0.0543 C.ar 1 ****1 0.0047 5 C5 0.0588 0.9368 0.0735 C.ar 1 ****1 0.0449 6 C6 -1.1835 1.5839 0.0948 C.ar 1 ****1 -0.0389 7 C7 1.4069 -1.1840 -0.0974 C.2 1 ****1 -0.0109 8 C8 2.5303 -0.4530 0.0366 C.2 1 ****1 -0.0523 9 C9 2.5314 1.0054 0.4010 C.3 1 ****1 0.0589 10 N1 1.2777 1.6497 0.0504 N.am 1 ****1 -0.2614 11 C10 3.5350 1.8340 -0.3991 C.3 1 ****1 -0.0194 12 C11 2.9591 3.2450 -0.3159 C.3 1 ****1 0.0267 13 C12 1.4667 2.9990 -0.2633 C.2 1 ****1 0.2206 14 O1 0.6353 3.8661 -0.4803 O.2 1 ****1 -0.2752 15 C13 2.8068 1.1258 1.9141 C.3 1 ****1 -0.0395 16 C14 1.5881 -2.6253 -0.3735 C.ar 1 ****1 -0.0174 17 C15 1.6540 -3.0893 -1.6939 C.ar 1 ****1 -0.0526 18 C16 1.8549 -4.4483 -1.9551 C.ar 1 ****1 -0.0428 19 C17 1.9886 -5.3457 -0.8970 C.ar 1 ****1 0.0410 20 C18 1.9133 -4.8985 0.4208 C.ar 1 ****1 -0.0428 21 C19 1.7123 -3.5397 0.6827 C.ar 1 ****1 -0.0526 22 C20 -3.5977 -1.3123 0.2906 C.2 1 ****1 0.3389 23 O2 -3.3161 -2.6354 0.3958 O.3 1 ****1 -0.4645 24 O3 -4.7025 -0.8052 0.3337 O.2 1 ****1 -0.2450 25 C21 -4.4379 -3.4731 0.6591 C.3 1 ****1 0.0820 26 Cl1 2.2549 -7.0148 -1.2194 Cl 1 ****1 -0.0835 27 H -3.2796 1.3323 0.1677 H 1 ****1 0.0626 28 H -1.0529 -2.2323 0.1033 H 1 ****1 0.0632 29 H -1.2235 2.6149 0.0717 H 1 ****1 0.0637 30 H 3.4380 -0.9186 -0.1192 H 1 ****1 0.0599 31 H 3.5875 1.4993 -1.4141 H 1 ****1 0.0294 32 H 4.5345 1.7636 -0.0235 H 1 ****1 0.0294 33 H 3.2242 3.8204 -1.1782 H 1 ****1 0.0359 34 H 3.3252 3.8019 0.5212 H 1 ****1 0.0359 35 H 2.0936 0.5388 2.4542 H 1 ****1 0.0254 36 H 2.7237 2.1503 2.2114 H 1 ****1 0.0254 37 H 3.7940 0.7717 2.1263 H 1 ****1 0.0254 38 H 1.5540 -2.4250 -2.4773 H 1 ****1 0.0624 39 H 1.9040 -4.7860 -2.9290 H 1 ****1 0.0632 40 H 2.0055 -5.5679 1.2007 H 1 ****1 0.0632 41 H 1.6552 -3.2080 1.6583 H 1 ****1 0.0624 42 H -4.1153 -4.4913 0.7240 H 1 ****1 0.0661 43 H -5.1505 -3.3745 -0.1331 H 1 ****1 0.0661 44 H -4.8906 -3.1828 1.5841 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 26 1 25 20 21 ar 26 21 16 ar 27 22 23 1 28 22 24 2 29 23 25 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 25 42 1 46 25 43 1 47 25 44 1 @MOLECULE DC-LH-0000746 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4669 0.7981 0.2310 C.ar 1 ****1 -0.0511 2 C2 -2.4323 -0.5978 0.2332 C.ar 1 ****1 -0.0020 3 C3 -1.2004 -1.2597 0.1590 C.ar 1 ****1 -0.0434 4 C4 0.0023 -0.5357 0.0990 C.ar 1 ****1 0.0045 5 C5 -0.0403 0.8762 0.1238 C.ar 1 ****1 0.0449 6 C6 -1.2773 1.5292 0.1703 C.ar 1 ****1 -0.0390 7 C7 1.2998 -1.2386 -0.0774 C.2 1 ****1 -0.0109 8 C8 2.4275 -0.5127 0.0520 C.2 1 ****1 -0.0523 9 C9 2.4375 0.9449 0.4167 C.3 1 ****1 0.0589 10 N1 1.1803 1.5871 0.0763 N.am 1 ****1 -0.2614 11 C10 3.4364 1.7668 -0.3979 C.3 1 ****1 -0.0194 12 C11 2.8577 3.1772 -0.3335 C.3 1 ****1 0.0267 13 C12 1.3663 2.9297 -0.2663 C.2 1 ****1 0.2206 14 O1 0.5321 3.7905 -0.4976 O.2 1 ****1 -0.2752 15 C13 2.7305 1.0728 1.9251 C.3 1 ****1 -0.0395 16 C14 1.4746 -2.6698 -0.3899 C.ar 1 ****1 -0.0174 17 C15 1.5241 -3.0972 -1.7231 C.ar 1 ****1 -0.0526 18 C16 1.6891 -4.4522 -2.0208 C.ar 1 ****1 -0.0428 19 C17 1.8034 -5.3795 -0.9863 C.ar 1 ****1 0.0410 20 C18 1.7563 -4.9647 0.3437 C.ar 1 ****1 -0.0428 21 C19 1.5941 -3.6096 0.6426 C.ar 1 ****1 -0.0526 22 C20 -3.6678 -1.4146 0.3029 C.2 1 ****1 0.0717 23 O2 -4.7839 -0.6687 0.3757 O.co2 1 ****1 -0.5446 24 O3 -3.7189 -2.6308 0.3037 O.co2 1 ****1 -0.5446 25 Cl1 2.0053 -7.0481 -1.3536 Cl 1 ****1 -0.0835 26 H -3.3727 1.2909 0.2743 H 1 ****1 0.0625 27 H -1.1757 -2.2914 0.1483 H 1 ****1 0.0631 28 H -1.3114 2.5606 0.1596 H 1 ****1 0.0636 29 H 3.3323 -0.9826 -0.1077 H 1 ****1 0.0599 30 H 3.4872 1.4182 -1.4082 H 1 ****1 0.0294 31 H 4.4367 1.7050 -0.0231 H 1 ****1 0.0294 32 H 3.1154 3.7391 -1.2069 H 1 ****1 0.0359 33 H 3.2283 3.7481 0.4922 H 1 ****1 0.0359 34 H 2.0217 0.4913 2.4767 H 1 ****1 0.0254 35 H 2.6543 2.0993 2.2174 H 1 ****1 0.0254 36 H 3.7189 0.7167 2.1279 H 1 ****1 0.0254 37 H 1.4385 -2.4092 -2.4875 H 1 ****1 0.0624 38 H 1.7261 -4.7656 -3.0034 H 1 ****1 0.0632 39 H 1.8409 -5.6562 1.1050 H 1 ****1 0.0632 40 H 1.5622 -3.3000 1.6265 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 ar 28 22 24 ar 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 20 39 1 43 21 40 1 @MOLECULE DC-LH-0000747 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4331 0.7700 0.1637 C.ar 1 ****1 -0.0478 2 C2 -2.3840 -0.6246 0.2077 C.ar 1 ****1 0.0372 3 C3 -1.1451 -1.2778 0.1894 C.ar 1 ****1 -0.0401 4 C4 0.0513 -0.5454 0.1155 C.ar 1 ****1 0.0046 5 C5 -0.0058 0.8661 0.0943 C.ar 1 ****1 0.0449 6 C6 -1.2492 1.5088 0.1017 C.ar 1 ****1 -0.0389 7 C7 1.3579 -1.2384 -0.0346 C.2 1 ****1 -0.0109 8 C8 2.4764 -0.4965 0.0859 C.2 1 ****1 -0.0523 9 C9 2.4661 0.9677 0.4227 C.3 1 ****1 0.0589 10 N1 1.2078 1.5889 0.0480 N.am 1 ****1 -0.2614 11 C10 3.4690 1.7867 -0.3905 C.3 1 ****1 -0.0194 12 C11 2.8730 3.1913 -0.3617 C.3 1 ****1 0.0267 13 C12 1.3838 2.9269 -0.3179 C.2 1 ****1 0.2206 14 O1 0.5440 3.7717 -0.5818 O.2 1 ****1 -0.2752 15 C13 2.7334 1.1264 1.9329 C.3 1 ****1 -0.0395 16 C14 1.5524 -2.6706 -0.3319 C.ar 1 ****1 -0.0174 17 C15 1.6078 -3.1087 -1.6616 C.ar 1 ****1 -0.0526 18 C16 1.7991 -4.4625 -1.9490 C.ar 1 ****1 -0.0428 19 C17 1.9343 -5.3787 -0.9073 C.ar 1 ****1 0.0410 20 C18 1.8819 -4.9536 0.4193 C.ar 1 ****1 -0.0428 21 C19 1.6930 -3.5994 0.7077 C.ar 1 ****1 -0.0526 22 C20 -3.6187 -1.4465 0.2858 C.2 1 ****1 0.2416 23 N2 -4.7558 -0.9208 -0.2615 N.am 1 ****1 -0.3253 24 O2 -3.6159 -2.5626 0.7879 O.2 1 ****1 -0.2704 25 Cl1 2.1692 -7.0458 -1.2621 Cl 1 ****1 -0.0835 26 H -3.3440 1.2550 0.1770 H 1 ****1 0.0626 27 H -1.1109 -2.3084 0.2307 H 1 ****1 0.0632 28 H -1.2917 2.5391 0.0609 H 1 ****1 0.0636 29 H 3.3877 -0.9582 -0.0607 H 1 ****1 0.0599 30 H 3.5407 1.4203 -1.3932 H 1 ****1 0.0294 31 H 4.4635 1.7436 0.0019 H 1 ****1 0.0294 32 H 3.1406 3.7408 -1.2399 H 1 ****1 0.0359 33 H 3.2215 3.7809 0.4604 H 1 ****1 0.0359 34 H 2.0224 0.5468 2.4837 H 1 ****1 0.0254 35 H 2.6409 2.1570 2.2051 H 1 ****1 0.0254 36 H 3.7224 0.7855 2.1577 H 1 ****1 0.0254 37 H 1.5070 -2.4290 -2.4316 H 1 ****1 0.0624 38 H 1.8402 -4.7830 -2.9291 H 1 ****1 0.0632 39 H 1.9824 -5.6370 1.1861 H 1 ****1 0.0632 40 H 1.6570 -3.2825 1.6892 H 1 ****1 0.0624 41 H -4.7393 -0.0212 -0.6611 H 1 ****1 0.1453 42 H -5.5911 -1.4418 -0.2560 H 1 ****1 0.1453 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 23 41 1 45 23 42 1 @MOLECULE DC-LH-0000748 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3173 0.8673 0.2338 C.ar 1 ****1 -0.0478 2 C2 -2.2870 -0.5265 0.1431 C.ar 1 ****1 0.0374 3 C3 -1.0562 -1.1891 0.0436 C.ar 1 ****1 -0.0401 4 C4 0.1485 -0.4647 0.0174 C.ar 1 ****1 0.0046 5 C5 0.1051 0.9450 0.1075 C.ar 1 ****1 0.0449 6 C6 -1.1283 1.5971 0.2027 C.ar 1 ****1 -0.0389 7 C7 1.4504 -1.1534 -0.1874 C.2 1 ****1 -0.0109 8 C8 2.5754 -0.4295 -0.0215 C.2 1 ****1 -0.0523 9 C9 2.5807 1.0120 0.4030 C.3 1 ****1 0.0589 10 N1 1.3225 1.6609 0.0835 N.am 1 ****1 -0.2614 11 C10 3.5792 1.8701 -0.3745 C.3 1 ****1 -0.0194 12 C11 2.9901 3.2737 -0.2667 C.3 1 ****1 0.0267 13 C12 1.5006 3.0147 -0.2160 C.2 1 ****1 0.2206 14 O1 0.6614 3.8746 -0.4274 O.2 1 ****1 -0.2752 15 C13 2.8662 1.0829 1.9164 C.3 1 ****1 -0.0395 16 C14 1.6372 -2.5683 -0.5609 C.ar 1 ****1 -0.0174 17 C15 1.7124 -2.9360 -1.9108 C.ar 1 ****1 -0.0526 18 C16 1.9026 -4.2741 -2.2652 C.ar 1 ****1 -0.0428 19 C17 2.0174 -5.2441 -1.2707 C.ar 1 ****1 0.0410 20 C18 1.9448 -4.8890 0.0752 C.ar 1 ****1 -0.0428 21 C19 1.7568 -3.5510 0.4307 C.ar 1 ****1 -0.0526 22 C20 -3.5418 -1.3291 0.1743 C.2 1 ****1 0.2439 23 N2 -4.6679 -0.7073 -0.3258 N.am 1 ****1 -0.3144 24 O2 -3.5306 -2.4759 0.6050 O.2 1 ****1 -0.2702 25 Cl1 2.2535 -6.8914 -1.7080 Cl 1 ****1 -0.0835 26 C21 -5.9364 -1.3879 -0.3860 C.3 1 ****1 0.0004 27 H -3.2206 1.3581 0.3239 H 1 ****1 0.0626 28 H -1.0338 -2.2194 -0.0111 H 1 ****1 0.0632 29 H -1.1595 2.6275 0.2505 H 1 ****1 0.0636 30 H 3.4823 -0.8903 -0.1955 H 1 ****1 0.0599 31 H 3.6406 1.5571 -1.3959 H 1 ****1 0.0294 32 H 4.5767 1.8030 0.0069 H 1 ****1 0.0294 33 H 3.2487 3.8658 -1.1195 H 1 ****1 0.0359 34 H 3.3523 3.8190 0.5797 H 1 ****1 0.0359 35 H 2.1579 0.4768 2.4417 H 1 ****1 0.0254 36 H 2.7833 2.0968 2.2479 H 1 ****1 0.0254 37 H 3.8555 0.7241 2.1099 H 1 ****1 0.0254 38 H 1.6271 -2.2164 -2.6456 H 1 ****1 0.0624 39 H 1.9578 -4.5433 -3.2599 H 1 ****1 0.0632 40 H 2.0296 -5.6120 0.8068 H 1 ****1 0.0632 41 H 1.7058 -3.2856 1.4267 H 1 ****1 0.0624 42 H -4.6030 0.2206 -0.6482 H 1 ****1 0.1487 43 H -5.8279 -2.3793 0.0016 H 1 ****1 0.0426 44 H -6.2672 -1.4366 -1.4025 H 1 ****1 0.0426 45 H -6.6560 -0.8533 0.1981 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @MOLECULE DC-LH-0000749 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3546 0.6101 0.1211 C.ar 1 ****1 -0.0478 2 C2 -2.2348 -0.7808 0.0358 C.ar 1 ****1 0.0376 3 C3 -0.9631 -1.3513 0.0897 C.ar 1 ****1 -0.0401 4 C4 0.1914 -0.5525 0.0579 C.ar 1 ****1 0.0046 5 C5 0.0640 0.8506 0.1257 C.ar 1 ****1 0.0449 6 C6 -1.2139 1.4194 0.1768 C.ar 1 ****1 -0.0389 7 C7 1.5210 -1.1809 -0.1614 C.2 1 ****1 -0.0109 8 C8 2.6067 -0.3905 -0.0658 C.2 1 ****1 -0.0523 9 C9 2.5431 1.0460 0.3704 C.3 1 ****1 0.0589 10 N1 1.2404 1.6353 0.1152 N.am 1 ****1 -0.2614 11 C10 3.4618 1.9749 -0.4212 C.3 1 ****1 -0.0194 12 C11 2.8176 3.3433 -0.2184 C.3 1 ****1 0.0267 13 C12 1.3405 3.0127 -0.1208 C.2 1 ****1 0.2206 14 O1 0.4598 3.8410 -0.2472 O.2 1 ****1 -0.2752 15 C13 2.8833 1.0923 1.8742 C.3 1 ****1 -0.0395 16 C14 1.7660 -2.6096 -0.4455 C.ar 1 ****1 -0.0174 17 C15 1.8453 -3.0885 -1.7596 C.ar 1 ****1 -0.0526 18 C16 2.0498 -4.4519 -1.9979 C.ar 1 ****1 -0.0428 19 C17 2.1778 -5.3334 -0.9247 C.ar 1 ****1 0.0410 20 C18 2.1116 -4.8649 0.3855 C.ar 1 ****1 -0.0428 21 C19 1.9071 -3.5047 0.6244 C.ar 1 ****1 -0.0526 22 C20 -3.4747 -1.6033 -0.0393 C.2 1 ****1 0.2462 23 N2 -3.5296 -2.7660 -0.8258 N.am 1 ****1 -0.3036 24 O2 -4.4414 -1.1991 0.6085 O.2 1 ****1 -0.2700 25 Cl1 2.4133 -7.0122 -1.2179 Cl 1 ****1 -0.0835 26 C21 -4.7981 -3.4797 -0.8697 C.3 1 ****1 0.0031 27 C22 -2.6171 -3.0891 -1.9178 C.3 1 ****1 0.0031 28 H -3.2911 1.0430 0.1432 H 1 ****1 0.0626 29 H -0.8691 -2.3770 0.1541 H 1 ****1 0.0632 30 H -1.3159 2.4433 0.2560 H 1 ****1 0.0636 31 H 3.5277 -0.7909 -0.3037 H 1 ****1 0.0599 32 H 3.4800 1.7075 -1.4571 H 1 ****1 0.0294 33 H 4.4817 1.9356 -0.1001 H 1 ****1 0.0294 34 H 3.0135 3.9878 -1.0497 H 1 ****1 0.0359 35 H 3.1914 3.8629 0.6391 H 1 ****1 0.0359 36 H 2.2288 0.4355 2.4083 H 1 ****1 0.0254 37 H 2.7601 2.0913 2.2371 H 1 ****1 0.0254 38 H 3.8968 0.7821 2.0203 H 1 ****1 0.0254 39 H 1.7529 -2.4349 -2.5528 H 1 ****1 0.0624 40 H 2.1058 -4.8046 -2.9661 H 1 ****1 0.0632 41 H 2.2133 -5.5205 1.1761 H 1 ****1 0.0632 42 H 1.8595 -3.1559 1.5945 H 1 ****1 0.0624 43 H -5.4024 -3.1845 -0.0374 H 1 ****1 0.0428 44 H -4.6165 -4.5331 -0.8227 H 1 ****1 0.0428 45 H -5.3076 -3.2459 -1.7811 H 1 ****1 0.0428 46 H -1.7154 -2.5235 -1.8084 H 1 ****1 0.0428 47 H -3.0789 -2.8468 -2.8521 H 1 ****1 0.0428 48 H -2.3878 -4.1340 -1.8937 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 23 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 @MOLECULE DC-LH-0000750 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2815 0.8531 0.2445 C.ar 1 ****1 -0.0478 2 C2 -2.2082 -0.5398 0.1697 C.ar 1 ****1 0.0374 3 C3 -0.9598 -1.1595 0.0213 C.ar 1 ****1 -0.0401 4 C4 0.2220 -0.4002 -0.0179 C.ar 1 ****1 0.0046 5 C5 0.1375 1.0078 0.0881 C.ar 1 ****1 0.0449 6 C6 -1.1147 1.6190 0.2013 C.ar 1 ****1 -0.0389 7 C7 1.5380 -1.0501 -0.2558 C.2 1 ****1 -0.0109 8 C8 2.6447 -0.2942 -0.1120 C.2 1 ****1 -0.0523 9 C9 2.6154 1.1416 0.3301 C.3 1 ****1 0.0589 10 N1 1.3332 1.7574 0.0457 N.am 1 ****1 -0.2614 11 C10 3.5746 2.0405 -0.4511 C.3 1 ****1 -0.0194 12 C11 2.9488 3.4225 -0.3089 C.3 1 ****1 0.0267 13 C12 1.4667 3.1225 -0.2342 C.2 1 ****1 0.2206 14 O1 0.6002 3.9644 -0.4093 O.2 1 ****1 -0.2752 15 C13 2.9250 1.1982 1.8396 C.3 1 ****1 -0.0395 16 C14 1.7548 -2.4621 -0.6262 C.ar 1 ****1 -0.0174 17 C15 1.8042 -2.8398 -1.9742 C.ar 1 ****1 -0.0526 18 C16 2.0067 -4.1780 -2.3222 C.ar 1 ****1 -0.0428 19 C17 2.1594 -5.1382 -1.3232 C.ar 1 ****1 0.0410 20 C18 2.1164 -4.7726 0.0212 C.ar 1 ****1 -0.0428 21 C19 1.9167 -3.4346 0.3700 C.ar 1 ****1 -0.0526 22 C20 -3.4320 -1.3894 0.1870 C.2 1 ****1 0.2441 23 N2 -4.5298 -0.8723 0.8444 N.am 1 ****1 -0.3116 24 O2 -3.4203 -2.4924 -0.3478 O.2 1 ****1 -0.2702 25 Cl1 2.4033 -6.7866 -1.7519 Cl 1 ****1 -0.0835 26 C21 -5.7728 -1.6081 0.9402 C.3 1 ****1 0.0091 27 C22 -5.7959 -2.5182 2.1541 C.3 1 ****1 -0.0495 28 H -3.1993 1.3168 0.3317 H 1 ****1 0.0626 29 H -0.9078 -2.1870 -0.0602 H 1 ****1 0.0632 30 H -1.1775 2.6477 0.2534 H 1 ****1 0.0636 31 H 3.5603 -0.7243 -0.3162 H 1 ****1 0.0599 32 H 3.6255 1.7461 -1.4786 H 1 ****1 0.0294 33 H 4.5806 1.9957 -0.0895 H 1 ****1 0.0294 34 H 3.1744 4.0353 -1.1565 H 1 ****1 0.0359 35 H 3.3118 3.9631 0.5402 H 1 ****1 0.0359 36 H 2.2441 0.5636 2.3674 H 1 ****1 0.0254 37 H 2.8182 2.2041 2.1882 H 1 ****1 0.0254 38 H 3.9276 0.8660 2.0108 H 1 ****1 0.0254 39 H 1.6908 -2.1277 -2.7125 H 1 ****1 0.0624 40 H 2.0429 -4.4546 -3.3158 H 1 ****1 0.0632 41 H 2.2317 -5.4877 0.7562 H 1 ****1 0.0632 42 H 1.8883 -3.1614 1.3648 H 1 ****1 0.0624 43 H -4.4660 0.0187 1.2582 H 1 ****1 0.1490 44 H -5.8922 -2.2029 0.0589 H 1 ****1 0.0459 45 H -6.5709 -0.9021 1.0383 H 1 ****1 0.0459 46 H -5.0045 -3.2344 2.0780 H 1 ****1 0.0245 47 H -6.7354 -3.0282 2.1997 H 1 ****1 0.0245 48 H -5.6639 -1.9338 3.0406 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 23 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 @MOLECULE DC-LH-0000751 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5427 1.8496 -1.2205 C.ar 1 ****1 -0.0478 2 C2 -0.6860 0.5719 -0.7080 C.ar 1 ****1 0.0376 3 C3 0.5236 -0.0357 -0.3784 C.ar 1 ****1 -0.0401 4 C4 1.7967 0.4833 -0.3857 C.ar 1 ****1 0.0046 5 C5 1.8601 1.8312 -0.6685 C.ar 1 ****1 0.0449 6 C6 0.7198 2.4813 -1.1717 C.ar 1 ****1 -0.0389 7 C7 3.0033 -0.4117 -0.2030 C.2 1 ****1 -0.0109 8 C8 4.1238 0.2841 0.0749 C.2 1 ****1 -0.0523 9 C9 4.1375 1.7697 0.3056 C.3 1 ****1 0.0589 10 N1 3.0944 2.4367 -0.4512 N.am 1 ****1 -0.2614 11 C10 5.3770 2.4572 -0.2586 C.3 1 ****1 -0.0194 12 C11 4.9024 3.9033 -0.4560 C.3 1 ****1 0.0267 13 C12 3.4385 3.7508 -0.7963 C.2 1 ****1 0.2206 14 O1 2.7640 4.6158 -1.2557 O.2 1 ****1 -0.2752 15 C13 3.9962 2.0152 1.8223 C.3 1 ****1 -0.0395 16 C14 3.1291 -1.9175 -0.4024 C.ar 1 ****1 -0.0174 17 C15 4.1305 -2.6874 0.2248 C.ar 1 ****1 -0.0526 18 C16 4.2756 -4.0678 -0.0131 C.ar 1 ****1 -0.0428 19 C17 3.3773 -4.7336 -0.8360 C.ar 1 ****1 0.0410 20 C18 2.3532 -4.0230 -1.4407 C.ar 1 ****1 -0.0428 21 C19 2.2672 -2.6313 -1.2556 C.ar 1 ****1 -0.0526 22 C20 -2.0500 -0.1128 -0.5777 C.2 1 ****1 0.2466 23 N2 -2.1667 -1.5227 -0.4369 N.am 1 ****1 -0.2981 24 O2 -3.0458 0.6090 -0.5834 O.2 1 ****1 -0.2700 25 Cl1 3.5392 -6.4226 -1.1136 Cl 1 ****1 -0.0835 26 C21 -1.0494 -2.4398 -0.4131 C.3 1 ****1 0.0121 27 C22 -0.3512 -2.4897 0.9754 C.3 1 ****1 -0.0493 28 C23 -3.4730 -2.1732 -0.2817 C.3 1 ****1 0.0121 29 C24 -4.1908 -2.5016 -1.5905 C.3 1 ****1 -0.0493 30 H -1.3522 2.3372 -1.6352 H 1 ****1 0.0626 31 H 0.4536 -1.0226 -0.0850 H 1 ****1 0.0632 32 H 0.8077 3.4501 -1.5162 H 1 ****1 0.0636 33 H 5.0175 -0.2288 0.1323 H 1 ****1 0.0599 34 H 5.6719 2.0178 -1.1886 H 1 ****1 0.0294 35 H 6.2337 2.3752 0.3772 H 1 ****1 0.0294 36 H 5.4340 4.3744 -1.2563 H 1 ****1 0.0359 37 H 5.0685 4.5175 0.4043 H 1 ****1 0.0359 38 H 3.1190 1.5202 2.1835 H 1 ****1 0.0254 39 H 3.9146 3.0659 2.0075 H 1 ****1 0.0254 40 H 4.8569 1.6297 2.3277 H 1 ****1 0.0254 41 H 4.7789 -2.2236 0.8801 H 1 ****1 0.0624 42 H 5.0524 -4.5864 0.4258 H 1 ****1 0.0632 43 H 1.6567 -4.5125 -2.0242 H 1 ****1 0.0632 44 H 1.5391 -2.1101 -1.7686 H 1 ****1 0.0624 45 H -0.3344 -2.1291 -1.1460 H 1 ****1 0.0462 46 H -1.4271 -3.4187 -0.6231 H 1 ****1 0.0462 47 H 0.0380 -1.5220 1.2139 H 1 ****1 0.0245 48 H 0.4494 -3.1990 0.9468 H 1 ****1 0.0245 49 H -1.0606 -2.7825 1.7211 H 1 ****1 0.0245 50 H -4.1025 -1.5217 0.2877 H 1 ****1 0.0462 51 H -3.2850 -3.1102 0.1995 H 1 ****1 0.0462 52 H -4.4050 -1.5951 -2.1171 H 1 ****1 0.0245 53 H -5.1052 -3.0145 -1.3767 H 1 ****1 0.0245 54 H -3.5648 -3.1252 -2.1939 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 23 28 1 31 26 27 1 32 28 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE DC-LH-0000752 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2873 0.7785 0.1634 C.ar 1 ****1 -0.0478 2 C2 -2.1852 -0.5927 -0.0794 C.ar 1 ****1 0.0374 3 C3 -0.9228 -1.1760 -0.2410 C.ar 1 ****1 -0.0401 4 C4 0.2428 -0.3973 -0.1711 C.ar 1 ****1 0.0046 5 C5 0.1282 0.9959 0.0390 C.ar 1 ****1 0.0449 6 C6 -1.1371 1.5707 0.2013 C.ar 1 ****1 -0.0389 7 C7 1.5746 -1.0239 -0.3724 C.2 1 ****1 -0.0109 8 C8 2.6627 -0.2573 -0.1666 C.2 1 ****1 -0.0523 9 C9 2.6010 1.1624 0.3185 C.3 1 ****1 0.0589 10 N1 1.3104 1.7702 0.0622 N.am 1 ****1 -0.2614 11 C10 3.5436 2.1041 -0.4303 C.3 1 ****1 -0.0194 12 C11 2.8984 3.4722 -0.2233 C.3 1 ****1 0.0267 13 C12 1.4240 3.1431 -0.1533 C.2 1 ****1 0.2206 14 O1 0.5385 3.9806 -0.2932 O.2 1 ****1 -0.2752 15 C13 2.9109 1.1680 1.8301 C.3 1 ****1 -0.0395 16 C14 1.8362 -2.4467 -0.6692 C.ar 1 ****1 -0.0174 17 C15 1.8802 -3.3713 0.3851 C.ar 1 ****1 -0.0526 18 C16 2.1569 -4.7164 0.1339 C.ar 1 ****1 -0.0428 19 C17 2.3917 -5.1396 -1.1724 C.ar 1 ****1 0.0410 20 C18 2.3462 -4.2305 -2.2294 C.ar 1 ****1 -0.0428 21 C19 2.0681 -2.8831 -1.9790 C.ar 1 ****1 -0.0526 22 C20 -3.4301 -1.4085 -0.1283 C.2 1 ****1 0.2441 23 N2 -3.3787 -2.5360 -0.9227 N.am 1 ****1 -0.3113 24 O2 -4.4219 -1.0570 0.4941 O.2 1 ****1 -0.2702 25 Cl1 2.7454 -6.7946 -1.4812 Cl 1 ****1 -0.0835 26 C21 -4.5286 -3.3951 -1.1104 C.3 1 ****1 0.0116 27 C22 -5.4174 -2.9413 -2.2658 C.3 1 ****1 -0.0402 28 C23 -4.6931 -2.9349 -3.6053 C.3 1 ****1 -0.0639 29 H -3.2136 1.2074 0.3151 H 1 ****1 0.0626 30 H -0.8484 -2.1908 -0.4135 H 1 ****1 0.0632 31 H -1.2215 2.5884 0.3502 H 1 ****1 0.0636 32 H 3.5907 -0.6686 -0.3528 H 1 ****1 0.0599 33 H 3.5908 1.8545 -1.4698 H 1 ****1 0.0294 34 H 4.5533 2.0567 -0.0794 H 1 ****1 0.0294 35 H 3.1085 4.1252 -1.0445 H 1 ****1 0.0359 36 H 3.2592 3.9826 0.6451 H 1 ****1 0.0359 37 H 2.2407 0.5034 2.3341 H 1 ****1 0.0254 38 H 2.7881 2.1585 2.2158 H 1 ****1 0.0254 39 H 3.9189 0.8460 1.9887 H 1 ****1 0.0254 40 H 1.7070 -3.0552 1.3521 H 1 ****1 0.0624 41 H 2.1874 -5.3938 0.9119 H 1 ****1 0.0632 42 H 2.5176 -4.5519 -3.1950 H 1 ****1 0.0632 43 H 2.0338 -2.2098 -2.7604 H 1 ****1 0.0624 44 H -2.5344 -2.7628 -1.3754 H 1 ****1 0.1490 45 H -5.1081 -3.3936 -0.2110 H 1 ****1 0.0462 46 H -4.1668 -4.3744 -1.3448 H 1 ****1 0.0462 47 H -5.7640 -1.9500 -2.0607 H 1 ****1 0.0278 48 H -6.2254 -3.6387 -2.3417 H 1 ****1 0.0278 49 H -3.8757 -2.2456 -3.5654 H 1 ****1 0.0230 50 H -5.3726 -2.6382 -4.3767 H 1 ****1 0.0230 51 H -4.3221 -3.9164 -3.8148 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 23 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @MOLECULE DC-LH-0000753 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2212 0.9890 0.1069 C.ar 1 ****1 -0.0478 2 C2 -2.1580 -0.3852 -0.1338 C.ar 1 ****1 0.0374 3 C3 -0.9097 -1.0061 -0.2596 C.ar 1 ****1 -0.0401 4 C4 0.2783 -0.2627 -0.1738 C.ar 1 ****1 0.0046 5 C5 0.2053 1.1322 0.0433 C.ar 1 ****1 0.0449 6 C6 -1.0462 1.7434 0.1791 C.ar 1 ****1 -0.0389 7 C7 1.5896 -0.9270 -0.3861 C.2 1 ****1 -0.0109 8 C8 2.7014 -0.1995 -0.1667 C.2 1 ****1 -0.0523 9 C9 2.6831 1.2137 0.3422 C.3 1 ****1 0.0589 10 N1 1.4116 1.8648 0.0911 N.am 1 ****1 -0.2614 11 C10 3.6575 2.1368 -0.3901 C.3 1 ****1 -0.0194 12 C11 3.0501 3.5210 -0.1655 C.3 1 ****1 0.0267 13 C12 1.5694 3.2409 -0.1066 C.2 1 ****1 0.2206 14 O1 0.7173 4.1047 -0.2389 O.2 1 ****1 -0.2752 15 C13 2.9933 1.1862 1.8532 C.3 1 ****1 -0.0395 16 C14 1.7956 -2.3395 -0.7641 C.ar 1 ****1 -0.0174 17 C15 1.9550 -2.7043 -2.1067 C.ar 1 ****1 -0.0526 18 C16 2.1501 -4.0451 -2.4508 C.ar 1 ****1 -0.0428 19 C17 2.1849 -5.0199 -1.4542 C.ar 1 ****1 0.0410 20 C18 2.0260 -4.6677 -0.1154 C.ar 1 ****1 -0.0428 21 C19 1.8328 -3.3281 0.2297 C.ar 1 ****1 -0.0526 22 C20 -3.4221 -1.1683 -0.2390 C.2 1 ****1 0.2443 23 N2 -3.3745 -2.2885 -1.0381 N.am 1 ****1 -0.3090 24 O2 -4.4313 -0.7886 0.3514 O.2 1 ****1 -0.2702 25 Cl1 2.4256 -6.6692 -1.8797 Cl 1 ****1 -0.0835 26 C21 -4.5335 -3.1254 -1.2725 C.3 1 ****1 0.0178 27 C22 -5.3614 -2.6235 -2.4517 C.3 1 ****1 -0.0469 28 C23 -6.5601 -3.5211 -2.7135 C.3 1 ****1 -0.0469 29 H -3.1368 1.4485 0.2319 H 1 ****1 0.0626 30 H -0.8620 -2.0248 -0.4178 H 1 ****1 0.0632 31 H -1.1025 2.7621 0.3342 H 1 ****1 0.0636 32 H 3.6162 -0.6368 -0.3587 H 1 ****1 0.0599 33 H 3.7020 1.9004 -1.4327 H 1 ****1 0.0294 34 H 4.6642 2.0546 -0.0368 H 1 ****1 0.0294 35 H 3.2844 4.1790 -0.9761 H 1 ****1 0.0359 36 H 3.4214 4.0050 0.7136 H 1 ****1 0.0359 37 H 2.3021 0.5359 2.3474 H 1 ****1 0.0254 38 H 2.9027 2.1741 2.2539 H 1 ****1 0.0254 39 H 3.9904 0.8294 2.0061 H 1 ****1 0.0254 40 H 1.9285 -1.9820 -2.8433 H 1 ****1 0.0624 41 H 2.2682 -4.3129 -3.4404 H 1 ****1 0.0632 42 H 2.0511 -5.3934 0.6179 H 1 ****1 0.0632 43 H 1.7168 -3.0647 1.2208 H 1 ****1 0.0624 44 H -2.5212 -2.5296 -1.4660 H 1 ****1 0.1493 45 H -4.1441 -3.6586 -0.4305 H 1 ****1 0.0493 46 H -4.8865 -1.7666 -2.8819 H 1 ****1 0.0247 47 H -6.3402 -2.3560 -2.1122 H 1 ****1 0.0247 48 H -5.4381 -3.3960 -3.1881 H 1 ****1 0.0247 49 H -6.6159 -2.7629 -3.4665 H 1 ****1 0.0247 50 H -7.4410 -3.4872 -2.1072 H 1 ****1 0.0247 51 H -6.4845 -4.4814 -3.1793 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 26 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 23 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 DC-LH-0000754 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0070 1.0550 0.0386 C.ar 1 ****1 -0.0478 2 C2 -1.9526 -0.3223 -0.1878 C.ar 1 ****1 0.0374 3 C3 -0.7078 -0.9479 -0.3731 C.ar 1 ****1 -0.0401 4 C4 0.4883 -0.2125 -0.3186 C.ar 1 ****1 0.0046 5 C5 0.4155 1.1813 -0.0961 C.ar 1 ****1 0.0449 6 C6 -0.8289 1.8037 0.0652 C.ar 1 ****1 -0.0389 7 C7 1.8092 -0.8689 -0.5432 C.2 1 ****1 -0.0109 8 C8 2.9122 -0.1383 -0.2774 C.2 1 ****1 -0.0523 9 C9 2.8785 1.2668 0.2634 C.3 1 ****1 0.0589 10 N1 1.6178 1.9203 -0.0375 N.am 1 ****1 -0.2614 11 C10 3.8797 2.2071 -0.4087 C.3 1 ****1 -0.0194 12 C11 3.2604 3.5868 -0.1983 C.3 1 ****1 0.0267 13 C12 1.7770 3.2964 -0.2090 C.2 1 ****1 0.2206 14 O1 0.9218 4.1613 -0.3633 O.2 1 ****1 -0.2752 15 C13 3.1163 1.2241 1.7873 C.3 1 ****1 -0.0395 16 C14 2.0377 -2.2619 -0.9960 C.ar 1 ****1 -0.0174 17 C15 2.1431 -3.3052 -0.0634 C.ar 1 ****1 -0.0526 18 C16 2.3603 -4.6213 -0.4890 C.ar 1 ****1 -0.0428 19 C17 2.4764 -4.8998 -1.8490 C.ar 1 ****1 0.0410 20 C18 2.3898 -3.8721 -2.7860 C.ar 1 ****1 -0.0428 21 C19 2.1739 -2.5554 -2.3603 C.ar 1 ****1 -0.0526 22 C20 -3.1814 -1.1651 -0.1742 C.2 1 ****1 0.2441 23 N2 -4.3662 -0.5500 -0.5213 N.am 1 ****1 -0.3111 24 O2 -3.0988 -2.3512 0.1316 O.2 1 ****1 -0.2702 25 Cl1 2.7270 -6.5198 -2.3741 Cl 1 ****1 -0.0835 26 C21 -5.6087 -1.2911 -0.5659 C.3 1 ****1 0.0147 27 C22 -6.7610 -0.3563 -0.3598 C.3 1 ****1 -0.0254 28 C23 -6.9009 0.4087 0.9334 C.3 1 ****1 -0.0485 29 C24 -7.8731 -0.6894 0.6083 C.3 1 ****1 -0.0485 30 H -2.9171 1.5186 0.1861 H 1 ****1 0.0626 31 H -0.6717 -1.9636 -0.5522 H 1 ****1 0.0632 32 H -0.8753 2.8251 0.2051 H 1 ****1 0.0636 33 H 3.8335 -0.5680 -0.4552 H 1 ****1 0.0599 34 H 3.9749 1.9844 -1.4509 H 1 ****1 0.0294 35 H 4.8674 2.1252 -0.0054 H 1 ****1 0.0294 36 H 3.5278 4.2537 -0.9912 H 1 ****1 0.0359 37 H 3.5907 4.0657 0.6997 H 1 ****1 0.0359 38 H 2.4079 0.5624 2.2404 H 1 ****1 0.0254 39 H 2.9977 2.2065 2.1944 H 1 ****1 0.0254 40 H 4.1080 0.8738 1.9839 H 1 ****1 0.0254 41 H 2.0598 -3.1007 0.9447 H 1 ****1 0.0624 42 H 2.4342 -5.3832 0.2031 H 1 ****1 0.0632 43 H 2.4846 -4.0809 -3.7922 H 1 ****1 0.0632 44 H 2.1145 -1.7955 -3.0561 H 1 ****1 0.0624 45 H -4.3668 0.4093 -0.7424 H 1 ****1 0.1490 46 H -5.6090 -2.0319 0.2062 H 1 ****1 0.0465 47 H -5.7039 -1.7665 -1.5197 H 1 ****1 0.0465 48 H -6.7158 -0.0988 -1.3974 H 1 ****1 0.0316 49 H -7.2228 1.4290 0.9185 H 1 ****1 0.0269 50 H -6.2530 0.6241 1.7572 H 1 ****1 0.0269 51 H -8.8865 -0.4507 0.3614 H 1 ****1 0.0269 52 H -8.2030 -1.5785 1.1040 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 27 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 20 43 1 48 21 44 1 49 23 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 @MOLECULE DC-LH-0000755 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2366 0.7719 0.0360 C.ar 1 ****1 -0.0478 2 C2 -2.1285 -0.6197 0.0013 C.ar 1 ****1 0.0374 3 C3 -0.8611 -1.2168 -0.0299 C.ar 1 ****1 -0.0401 4 C4 0.3028 -0.4260 -0.0288 C.ar 1 ****1 0.0046 5 C5 0.1796 0.9814 0.0112 C.ar 1 ****1 0.0449 6 C6 -1.0905 1.5655 0.0261 C.ar 1 ****1 -0.0389 7 C7 1.6474 -1.0482 -0.1542 C.2 1 ****1 -0.0109 8 C8 2.7248 -0.2556 0.0114 C.2 1 ****1 -0.0523 9 C9 2.6382 1.1978 0.3811 C.3 1 ****1 0.0589 10 N1 1.3543 1.7661 0.0149 N.am 1 ****1 -0.2614 11 C10 3.6032 2.0867 -0.4030 C.3 1 ****1 -0.0194 12 C11 2.9405 3.4601 -0.3352 C.3 1 ****1 0.0267 13 C12 1.4663 3.1229 -0.3045 C.2 1 ****1 0.2206 14 O1 0.5861 3.9354 -0.5442 O.2 1 ****1 -0.2752 15 C13 2.8863 1.3305 1.8976 C.3 1 ****1 -0.0395 16 C14 1.9215 -2.4711 -0.4294 C.ar 1 ****1 -0.0174 17 C15 2.0657 -2.9214 -1.7477 C.ar 1 ****1 -0.0526 18 C16 2.3178 -4.2714 -2.0043 C.ar 1 ****1 -0.0428 19 C17 2.4264 -5.1700 -0.9439 C.ar 1 ****1 0.0410 20 C18 2.2902 -4.7311 0.3720 C.ar 1 ****1 -0.0428 21 C19 2.0403 -3.3813 0.6298 C.ar 1 ****1 -0.0526 22 C20 -3.3437 -1.4832 0.0173 C.2 1 ****1 0.2443 23 N2 -4.4631 -0.9312 -0.5810 N.am 1 ****1 -0.3085 24 O2 -3.3028 -2.5978 0.5200 O.2 1 ****1 -0.2702 25 Cl1 2.7301 -6.8334 -1.2619 Cl 1 ****1 -0.0835 26 C21 -5.7101 -1.6170 -0.6686 C.3 1 ****1 0.0235 27 C22 -6.0205 -2.4755 -1.8610 C.3 1 ****1 -0.0328 28 C23 -6.7458 -1.1763 -1.6690 C.3 1 ****1 -0.0328 29 H -3.1683 1.2146 0.0691 H 1 ****1 0.0626 30 H -0.7807 -2.2454 -0.0538 H 1 ****1 0.0632 31 H -1.1804 2.5936 0.0298 H 1 ****1 0.0636 32 H 3.6604 -0.6698 -0.1232 H 1 ****1 0.0599 33 H 3.6952 1.7541 -1.4158 H 1 ****1 0.0294 34 H 4.5976 2.0793 -0.0080 H 1 ****1 0.0294 35 H 3.1831 4.0475 -1.1960 H 1 ****1 0.0359 36 H 3.2585 4.0416 0.5048 H 1 ****1 0.0359 37 H 2.2019 0.7014 2.4274 H 1 ****1 0.0254 38 H 2.7396 2.3476 2.1954 H 1 ****1 0.0254 39 H 3.8898 1.0344 2.1220 H 1 ****1 0.0254 40 H 1.9856 -2.2545 -2.5312 H 1 ****1 0.0624 41 H 2.4234 -4.6025 -2.9760 H 1 ****1 0.0632 42 H 2.3738 -5.4008 1.1527 H 1 ****1 0.0632 43 H 1.9427 -3.0532 1.6034 H 1 ****1 0.0624 44 H -4.3954 -0.0261 -0.9624 H 1 ****1 0.1493 45 H -5.6951 -1.7702 0.3902 H 1 ****1 0.0498 46 H -6.5402 -3.4018 -1.7319 H 1 ****1 0.0284 47 H -5.4430 -2.9086 -2.6508 H 1 ****1 0.0284 48 H -7.7819 -1.1762 -1.4019 H 1 ****1 0.0284 49 H -6.8992 -0.2999 -2.2635 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 26 1 33 1 29 1 34 3 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 23 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 @MOLECULE DC-LH-0000756 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7645 1.2132 0.0829 C.ar 1 ****1 -0.0478 2 C2 -1.6926 -0.1379 -0.2648 C.ar 1 ****1 0.0374 3 C3 -0.4450 -0.7148 -0.5720 C.ar 1 ****1 -0.0401 4 C4 0.7418 0.0322 -0.4896 C.ar 1 ****1 0.0046 5 C5 0.6523 1.3943 -0.1088 C.ar 1 ****1 0.0449 6 C6 -0.5967 1.9744 0.1507 C.ar 1 ****1 -0.0389 7 C7 2.0674 -0.5596 -0.8502 C.2 1 ****1 -0.0109 8 C8 3.1619 0.1595 -0.5165 C.2 1 ****1 -0.0523 9 C9 3.1155 1.4807 0.2084 C.3 1 ****1 0.0589 10 N1 1.8431 2.1442 -0.0019 N.am 1 ****1 -0.2614 11 C10 4.0997 2.5199 -0.3345 C.3 1 ****1 -0.0194 12 C11 3.4536 3.8510 0.0427 C.3 1 ****1 0.0267 13 C12 1.9734 3.5384 -0.0065 C.2 1 ****1 0.2206 14 O1 1.1102 4.3932 -0.0508 O.2 1 ****1 -0.2752 15 C13 3.3619 1.2432 1.7130 C.3 1 ****1 -0.0395 16 C14 2.3264 -1.8623 -1.5224 C.ar 1 ****1 -0.0174 17 C15 2.4509 -1.9360 -2.9192 C.ar 1 ****1 -0.0526 18 C16 2.7803 -3.1460 -3.5487 C.ar 1 ****1 -0.0428 19 C17 2.9725 -4.2960 -2.7873 C.ar 1 ****1 0.0410 20 C18 2.8416 -4.2452 -1.4017 C.ar 1 ****1 -0.0428 21 C19 2.5284 -3.0315 -0.7715 C.ar 1 ****1 -0.0526 22 C20 -2.9138 -0.9881 -0.3724 C.2 1 ****1 0.2443 23 N2 -3.9896 -0.6534 0.4292 N.am 1 ****1 -0.3085 24 O2 -2.9178 -1.9454 -1.1382 O.2 1 ****1 -0.2702 25 Cl1 3.3785 -5.7810 -3.5587 Cl 1 ****1 -0.0835 26 C21 -5.2059 -1.4416 0.4199 C.3 1 ****1 0.0234 27 C22 -6.4219 -0.6456 0.8805 C.3 1 ****1 -0.0345 28 C23 -7.4609 -1.7081 1.2282 C.3 1 ****1 -0.0513 29 C24 -6.6777 -2.9961 1.4921 C.3 1 ****1 -0.0513 30 C25 -5.2025 -2.6112 1.4024 C.3 1 ****1 -0.0345 31 H -2.6780 1.6470 0.2889 H 1 ****1 0.0626 32 H -0.4019 -1.7040 -0.8629 H 1 ****1 0.0632 33 H -0.6535 2.9755 0.3945 H 1 ****1 0.0636 34 H 4.0867 -0.2191 -0.7739 H 1 ****1 0.0599 35 H 4.2027 2.4316 -1.3959 H 1 ****1 0.0294 36 H 5.0868 2.4075 0.0627 H 1 ****1 0.0294 37 H 3.7087 4.6152 -0.6614 H 1 ****1 0.0359 38 H 3.7747 4.2204 0.9942 H 1 ****1 0.0359 39 H 2.6674 0.5155 2.0777 H 1 ****1 0.0254 40 H 3.2287 2.1617 2.2456 H 1 ****1 0.0254 41 H 4.3606 0.8878 1.8592 H 1 ****1 0.0254 42 H 2.2982 -1.0897 -3.4898 H 1 ****1 0.0624 43 H 2.8802 -3.1836 -4.5752 H 1 ****1 0.0632 44 H 2.9748 -5.0999 -0.8388 H 1 ****1 0.0632 45 H 2.4455 -2.9976 0.2566 H 1 ****1 0.0624 46 H -3.9282 0.1342 1.0167 H 1 ****1 0.1493 47 H -5.2529 -1.7631 -0.5996 H 1 ****1 0.0498 48 H -6.7777 -0.0101 0.0966 H 1 ****1 0.0283 49 H -6.2005 -0.0049 1.7084 H 1 ****1 0.0283 50 H -8.1386 -1.8461 0.4118 H 1 ****1 0.0266 51 H -8.0426 -1.4226 2.0796 H 1 ****1 0.0266 52 H -6.9156 -3.7346 0.7553 H 1 ****1 0.0266 53 H -6.9183 -3.4150 2.4469 H 1 ****1 0.0266 54 H -4.6158 -3.4244 1.0289 H 1 ****1 0.0283 55 H -4.7757 -2.3609 2.3512 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 26 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 23 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 @MOLECULE DC-LH-0000757 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1015 0.8822 -0.2522 C.ar 1 ****1 -0.0478 2 C2 -1.9518 -0.4981 -0.4080 C.ar 1 ****1 0.0374 3 C3 -0.6661 -1.0444 -0.4872 C.ar 1 ****1 -0.0401 4 C4 0.4703 -0.2237 -0.4023 C.ar 1 ****1 0.0046 5 C5 0.3107 1.1663 -0.2213 C.ar 1 ****1 0.0449 6 C6 -0.9771 1.7114 -0.1739 C.ar 1 ****1 -0.0389 7 C7 1.8252 -0.8092 -0.5694 C.2 1 ****1 -0.0109 8 C8 2.8821 -0.0282 -0.2756 C.2 1 ****1 -0.0523 9 C9 2.7518 1.3730 0.2526 C.3 1 ****1 0.0589 10 N1 1.4723 1.9630 -0.1044 N.am 1 ****1 -0.2614 11 C10 3.7319 2.3532 -0.3888 C.3 1 ****1 -0.0194 12 C11 3.0429 3.7025 -0.2039 C.3 1 ****1 0.0267 13 C12 1.5755 3.3445 -0.2693 C.2 1 ****1 0.2206 14 O1 0.6886 4.1701 -0.4558 O.2 1 ****1 -0.2752 15 C13 2.9350 1.3377 1.7839 C.3 1 ****1 -0.0395 16 C14 2.1184 -2.1833 -1.0192 C.ar 1 ****1 -0.0174 17 C15 2.3001 -2.4559 -2.3810 C.ar 1 ****1 -0.0526 18 C16 2.5592 -3.7611 -2.8066 C.ar 1 ****1 -0.0428 19 C17 2.6335 -4.7927 -1.8717 C.ar 1 ****1 0.0410 20 C18 2.4508 -4.5323 -0.5146 C.ar 1 ****1 -0.0428 21 C19 2.1956 -3.2273 -0.0875 C.ar 1 ****1 -0.0526 22 C20 -3.1715 -1.3543 -0.4632 C.2 1 ****1 0.2443 23 N2 -3.0777 -2.4932 -1.2334 N.am 1 ****1 -0.3085 24 O2 -4.1824 -1.0189 0.1449 O.2 1 ****1 -0.2702 25 Cl1 2.9505 -6.3997 -2.3968 Cl 1 ****1 -0.0835 26 C21 -4.1470 -3.4836 -1.3302 C.3 1 ****1 0.0234 27 C22 -4.0205 -4.5349 -0.2202 C.3 1 ****1 -0.0345 28 C23 -2.7880 -5.4244 -0.4035 C.3 1 ****1 -0.0514 29 C24 -2.7340 -6.0640 -1.7899 C.3 1 ****1 -0.0529 30 C25 -2.8913 -5.0382 -2.9083 C.3 1 ****1 -0.0514 31 C26 -4.1374 -4.1755 -2.7016 C.3 1 ****1 -0.0345 32 H -3.0466 1.2926 -0.1945 H 1 ****1 0.0626 33 H -0.5515 -2.0627 -0.6096 H 1 ****1 0.0632 34 H -1.0985 2.7320 -0.0805 H 1 ****1 0.0636 35 H 3.8295 -0.4110 -0.4205 H 1 ****1 0.0599 36 H 3.8722 2.1325 -1.4263 H 1 ****1 0.0294 37 H 4.7087 2.3166 0.0465 H 1 ****1 0.0294 38 H 3.3090 4.3810 -0.9873 H 1 ****1 0.0359 39 H 3.3173 4.1958 0.7051 H 1 ****1 0.0359 40 H 2.2392 0.6457 2.2104 H 1 ****1 0.0254 41 H 2.7599 2.3134 2.1866 H 1 ****1 0.0254 42 H 3.9328 1.0295 2.0167 H 1 ****1 0.0254 43 H 2.2424 -1.6911 -3.0715 H 1 ****1 0.0624 44 H 2.6953 -3.9610 -3.8098 H 1 ****1 0.0632 45 H 2.5039 -5.3009 0.1720 H 1 ****1 0.0632 46 H 2.0635 -3.0313 0.9170 H 1 ****1 0.0624 47 H -2.2496 -2.6469 -1.7432 H 1 ****1 0.1493 48 H -5.0760 -2.9655 -1.2138 H 1 ****1 0.0498 49 H -4.8948 -5.1516 -0.2285 H 1 ****1 0.0283 50 H -3.9170 -4.0182 0.7111 H 1 ****1 0.0283 51 H -2.8115 -6.2006 0.3327 H 1 ****1 0.0266 52 H -1.9205 -4.8075 -0.2941 H 1 ****1 0.0266 53 H -3.5233 -6.7821 -1.8683 H 1 ****1 0.0265 54 H -1.7743 -6.5239 -1.9006 H 1 ****1 0.0265 55 H -2.9746 -5.5520 -3.8431 H 1 ****1 0.0266 56 H -2.0336 -4.3985 -2.9023 H 1 ****1 0.0266 57 H -5.0038 -4.7986 -2.7786 H 1 ****1 0.0283 58 H -4.1359 -3.4133 -3.4526 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 26 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 @MOLECULE DC-LH-0000758 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5661 1.1912 0.5795 C.ar 1 ****1 -0.0478 2 C2 -1.4655 -0.1999 0.6831 C.ar 1 ****1 0.0377 3 C3 -0.2120 -0.8217 0.5508 C.ar 1 ****1 -0.0401 4 C4 0.9530 -0.0530 0.3826 C.ar 1 ****1 0.0046 5 C5 0.8339 1.3579 0.3296 C.ar 1 ****1 0.0449 6 C6 -0.4231 1.9630 0.4040 C.ar 1 ****1 -0.0389 7 C7 2.2924 -0.6884 0.2132 C.2 1 ****1 -0.0109 8 C8 3.3703 0.1199 0.3124 C.2 1 ****1 -0.0523 9 C9 3.2915 1.5970 0.5962 C.3 1 ****1 0.0589 10 N1 2.0040 2.1334 0.2011 N.am 1 ****1 -0.2614 11 C10 4.2463 2.4404 -0.2508 C.3 1 ****1 -0.0194 12 C11 3.5699 3.8090 -0.2872 C.3 1 ****1 0.0267 13 C12 2.1022 3.4600 -0.2242 C.2 1 ****1 0.2206 14 O1 1.2103 4.2468 -0.5177 O.2 1 ****1 -0.2752 15 C13 3.5437 1.8411 2.0986 C.3 1 ****1 -0.0395 16 C14 2.5812 -2.1224 -0.0317 C.ar 1 ****1 -0.0174 17 C15 2.7735 -3.0038 1.0426 C.ar 1 ****1 -0.0526 18 C16 3.1217 -4.3409 0.8140 C.ar 1 ****1 -0.0428 19 C17 3.2937 -4.8007 -0.4898 C.ar 1 ****1 0.0410 20 C18 3.1033 -3.9392 -1.5679 C.ar 1 ****1 -0.0428 21 C19 2.7411 -2.6052 -1.3397 C.ar 1 ****1 -0.0526 22 C20 -2.6811 -1.0306 0.9402 C.2 1 ****1 0.2483 23 N2 -3.6452 -0.4028 1.7103 N.am 1 ****1 -0.2815 24 O2 -2.7181 -2.1706 0.4934 O.2 1 ****1 -0.2699 25 Cl1 3.7556 -6.4354 -0.7682 Cl 1 ****1 -0.0835 26 C21 -4.8868 -0.9078 2.1405 C.ar 1 ****1 0.0337 27 C22 -5.3538 -2.1883 1.8518 C.ar 1 ****1 -0.0405 28 C23 -6.5885 -2.6151 2.3516 C.ar 1 ****1 -0.0600 29 C24 -7.3669 -1.7624 3.1329 C.ar 1 ****1 -0.0616 30 C25 -6.9157 -0.4763 3.4124 C.ar 1 ****1 -0.0600 31 C26 -5.6811 -0.0521 2.9184 C.ar 1 ****1 -0.0405 32 H -2.4909 1.6458 0.6335 H 1 ****1 0.0626 33 H -0.1463 -1.8512 0.5775 H 1 ****1 0.0632 34 H -0.5038 2.9891 0.3282 H 1 ****1 0.0636 35 H 4.3044 -0.3002 0.1861 H 1 ****1 0.0599 36 H 4.3439 2.0350 -1.2362 H 1 ****1 0.0294 37 H 5.2390 2.4748 0.1470 H 1 ****1 0.0294 38 H 3.8035 4.3302 -1.1920 H 1 ****1 0.0359 39 H 3.8849 4.4578 0.5033 H 1 ****1 0.0359 40 H 2.8683 1.2442 2.6752 H 1 ****1 0.0254 41 H 3.3865 2.8753 2.3233 H 1 ****1 0.0254 42 H 4.5512 1.5729 2.3393 H 1 ****1 0.0254 43 H 2.6572 -2.6638 2.0101 H 1 ****1 0.0624 44 H 3.2507 -4.9847 1.6102 H 1 ****1 0.0632 45 H 3.2288 -4.2830 -2.5328 H 1 ****1 0.0632 46 H 2.5906 -1.9719 -2.1405 H 1 ****1 0.0624 47 H -3.4352 0.5162 1.9939 H 1 ****1 0.1551 48 H -4.7874 -2.8233 1.2679 H 1 ****1 0.0636 49 H -6.9255 -3.5674 2.1406 H 1 ****1 0.0618 50 H -8.2750 -2.0842 3.5029 H 1 ****1 0.0618 51 H -7.4920 0.1619 3.9830 H 1 ****1 0.0618 52 H -5.3487 0.9022 3.1279 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 26 ar 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 @MOLECULE DC-LH-0000759 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1313 0.7209 0.5251 C.ar 1 ****1 -0.0478 2 C2 -1.9205 -0.6339 0.2581 C.ar 1 ****1 0.0377 3 C3 -0.6118 -1.1202 0.1014 C.ar 1 ****1 -0.0401 4 C4 0.4875 -0.2403 0.1306 C.ar 1 ****1 0.0046 5 C5 0.2469 1.1391 0.3401 C.ar 1 ****1 0.0449 6 C6 -1.0556 1.6004 0.5509 C.ar 1 ****1 -0.0389 7 C7 1.8707 -0.7162 -0.1595 C.2 1 ****1 -0.0109 8 C8 2.8766 0.1754 -0.0348 C.2 1 ****1 -0.0523 9 C9 2.6978 1.5860 0.4562 C.3 1 ****1 0.0589 10 N1 1.3319 2.0388 0.2935 N.am 1 ****1 -0.2614 11 C10 3.4671 2.6273 -0.3590 C.3 1 ****1 -0.0194 12 C11 2.6842 3.9136 -0.1117 C.3 1 ****1 0.0267 13 C12 1.2662 3.4170 0.0550 C.2 1 ****1 0.2206 14 O1 0.2891 4.1407 -0.0398 O.2 1 ****1 -0.2752 15 C13 3.1141 1.6436 1.9399 C.3 1 ****1 -0.0395 16 C14 2.2725 -2.0842 -0.5571 C.ar 1 ****1 -0.0174 17 C15 2.3143 -2.4518 -1.9083 C.ar 1 ****1 -0.0526 18 C16 2.7288 -3.7356 -2.2799 C.ar 1 ****1 -0.0428 19 C17 3.1076 -4.6542 -1.3021 C.ar 1 ****1 0.0410 20 C18 3.0795 -4.2990 0.0444 C.ar 1 ****1 -0.0428 21 C19 2.6630 -3.0164 0.4170 C.ar 1 ****1 -0.0526 22 C20 -3.0845 -1.5578 0.1020 C.2 1 ****1 0.2483 23 N2 -4.2013 -0.9641 -0.4658 N.am 1 ****1 -0.2815 24 O2 -2.9568 -2.7258 0.4426 O.2 1 ****1 -0.2699 25 Cl1 3.6177 -6.2321 -1.7602 Cl 1 ****1 -0.0835 26 C21 -5.4556 -1.5437 -0.7382 C.ar 1 ****1 0.0337 27 C22 -5.7765 -2.8704 -0.4658 C.ar 1 ****1 -0.0402 28 C23 -7.0374 -3.3745 -0.8058 C.ar 1 ****1 -0.0571 29 C24 -8.0013 -2.5562 -1.4015 C.ar 1 ****1 -0.0503 30 C25 -7.6838 -1.2217 -1.6640 C.ar 1 ****1 -0.0571 31 C26 -6.4227 -0.7195 -1.3307 C.ar 1 ****1 -0.0402 32 C27 -9.3241 -3.1227 -1.8228 C.3 1 ****1 -0.0397 33 H -3.0864 1.0689 0.7032 H 1 ****1 0.0626 34 H -0.4546 -2.1308 -0.0364 H 1 ****1 0.0632 35 H -1.2201 2.6038 0.7275 H 1 ****1 0.0636 36 H 3.8281 -0.1300 -0.2926 H 1 ****1 0.0599 37 H 3.4706 2.3743 -1.3986 H 1 ****1 0.0294 38 H 4.4967 2.7027 -0.0775 H 1 ****1 0.0294 39 H 2.7636 4.5793 -0.9456 H 1 ****1 0.0359 40 H 3.0395 4.4701 0.7303 H 1 ****1 0.0359 41 H 2.5664 0.9094 2.4928 H 1 ****1 0.0254 42 H 2.9028 2.6165 2.3321 H 1 ****1 0.0254 43 H 4.1622 1.4451 2.0242 H 1 ****1 0.0254 44 H 2.0379 -1.7719 -2.6337 H 1 ****1 0.0624 45 H 2.7540 -4.0020 -3.2766 H 1 ****1 0.0632 46 H 3.3651 -4.9800 0.7653 H 1 ****1 0.0632 47 H 2.6427 -2.7539 1.4149 H 1 ****1 0.0624 48 H -4.1052 -0.0152 -0.7100 H 1 ****1 0.1551 49 H -5.0824 -3.4846 -0.0117 H 1 ****1 0.0636 50 H -7.2583 -4.3641 -0.6139 H 1 ****1 0.0621 51 H -8.3828 -0.6042 -2.1056 H 1 ****1 0.0621 52 H -6.2008 0.2699 -1.5230 H 1 ****1 0.0636 53 H -9.3792 -4.1519 -1.5353 H 1 ****1 0.0278 54 H -9.4240 -3.0433 -2.8852 H 1 ****1 0.0278 55 H -10.1131 -2.5772 -1.3486 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 27 49 1 54 28 50 1 55 30 51 1 56 31 52 1 57 32 53 1 58 32 54 1 59 32 55 1 @MOLECULE DC-LH-0000760 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0982 0.7551 0.5561 C.ar 1 ****1 -0.0478 2 C2 -1.9570 -0.6350 0.5412 C.ar 1 ****1 0.0377 3 C3 -0.6738 -1.1955 0.4872 C.ar 1 ****1 -0.0401 4 C4 0.4661 -0.3745 0.4105 C.ar 1 ****1 0.0046 5 C5 0.3095 1.0295 0.4181 C.ar 1 ****1 0.0449 6 C6 -0.9742 1.5804 0.4881 C.ar 1 ****1 -0.0389 7 C7 1.8145 -0.9749 0.2334 C.2 1 ****1 -0.0109 8 C8 2.8800 -0.1537 0.3093 C.2 1 ****1 -0.0523 9 C9 2.7836 1.3136 0.6200 C.3 1 ****1 0.0589 10 N1 1.4637 1.8389 0.3240 N.am 1 ****1 -0.2614 11 C10 3.6689 2.1828 -0.2733 C.3 1 ****1 -0.0194 12 C11 2.9830 3.5447 -0.2177 C.3 1 ****1 0.0267 13 C12 1.5227 3.1803 -0.0674 C.2 1 ****1 0.2206 14 O1 0.6097 3.9622 -0.2884 O.2 1 ****1 -0.2752 15 C13 3.1390 1.5242 2.1055 C.3 1 ****1 -0.0395 16 C14 2.1085 -2.3993 -0.0218 C.ar 1 ****1 -0.0174 17 C15 2.1820 -2.8816 -1.3353 C.ar 1 ****1 -0.0526 18 C16 2.4847 -4.2248 -1.5755 C.ar 1 ****1 -0.0428 19 C17 2.7121 -5.0865 -0.5035 C.ar 1 ****1 0.0410 20 C18 2.6367 -4.6186 0.8072 C.ar 1 ****1 -0.0428 21 C19 2.3367 -3.2752 1.0485 C.ar 1 ****1 -0.0526 22 C20 -3.1974 -1.4655 0.5876 C.2 1 ****1 0.2483 23 N2 -3.1182 -2.6909 -0.0511 N.am 1 ****1 -0.2815 24 O2 -4.1821 -0.9977 1.1469 O.2 1 ****1 -0.2699 25 Cl1 3.0920 -6.7378 -0.8004 Cl 1 ****1 -0.0835 26 C21 -4.1421 -3.6527 -0.1835 C.ar 1 ****1 0.0338 27 C22 -5.4293 -3.5042 0.3418 C.ar 1 ****1 -0.0378 28 C23 -6.3850 -4.5103 0.1692 C.ar 1 ****1 -0.0247 29 C24 -6.0510 -5.6650 -0.5244 C.ar 1 ****1 0.1235 30 C25 -4.7795 -5.8319 -1.0557 C.ar 1 ****1 -0.0247 31 C26 -3.8268 -4.8239 -0.8892 C.ar 1 ****1 -0.0378 32 F1 -6.9653 -6.6302 -0.6837 F 1 ****1 -0.2055 33 H -3.0392 1.1743 0.6178 H 1 ****1 0.0626 34 H -0.5638 -2.2214 0.5039 H 1 ****1 0.0632 35 H -1.0915 2.6057 0.4895 H 1 ****1 0.0636 36 H 3.8162 -0.5554 0.1446 H 1 ****1 0.0599 37 H 3.6934 1.8053 -1.2742 H 1 ****1 0.0294 38 H 4.6897 2.2120 0.0461 H 1 ****1 0.0294 39 H 3.1513 4.0977 -1.1181 H 1 ****1 0.0359 40 H 3.3465 4.1695 0.5713 H 1 ****1 0.0359 41 H 2.5098 0.9085 2.7135 H 1 ****1 0.0254 42 H 2.9913 2.5516 2.3653 H 1 ****1 0.0254 43 H 4.1627 1.2588 2.2684 H 1 ****1 0.0254 44 H 2.0121 -2.2430 -2.1280 H 1 ****1 0.0624 45 H 2.5397 -4.5778 -2.5437 H 1 ****1 0.0632 46 H 2.8018 -5.2621 1.5970 H 1 ****1 0.0632 47 H 2.2829 -2.9267 2.0183 H 1 ****1 0.0624 48 H -2.2508 -2.9166 -0.4584 H 1 ****1 0.1551 49 H -5.6756 -2.6466 0.8603 H 1 ****1 0.0637 50 H -7.3348 -4.3945 0.5560 H 1 ****1 0.0647 51 H -4.5398 -6.6940 -1.5699 H 1 ****1 0.0647 52 H -2.8827 -4.9416 -1.2888 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 27 49 1 54 28 50 1 55 30 51 1 56 31 52 1 @MOLECULE DC-LH-0000761 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0099 1.3980 0.4600 C.ar 1 ****1 -0.0478 2 C2 -1.0723 0.0246 0.2156 C.ar 1 ****1 0.0374 3 C3 0.0998 -0.6780 -0.1189 C.ar 1 ****1 -0.0401 4 C4 1.3418 -0.0208 -0.1824 C.ar 1 ****1 0.0046 5 C5 1.3932 1.3643 0.1095 C.ar 1 ****1 0.0449 6 C6 0.2160 2.0600 0.4123 C.ar 1 ****1 -0.0389 7 C7 2.5777 -0.7322 -0.6299 C.2 1 ****1 -0.0109 8 C8 3.7513 -0.0861 -0.4634 C.2 1 ****1 -0.0523 9 C9 3.8797 1.2737 0.1729 C.3 1 ****1 0.0589 10 N1 2.6399 2.0242 0.0665 N.am 1 ****1 -0.2614 11 C10 4.8577 2.1957 -0.5567 C.3 1 ****1 -0.0194 12 C11 4.3607 3.5934 -0.1973 C.3 1 ****1 0.0267 13 C12 2.8705 3.3963 -0.0481 C.2 1 ****1 0.2206 14 O1 2.0643 4.3237 -0.0501 O.2 1 ****1 -0.2752 15 C13 4.2925 1.1080 1.6497 C.3 1 ****1 -0.0395 16 C14 2.6491 -2.0708 -1.2668 C.ar 1 ****1 -0.0174 17 C15 2.8517 -3.2248 -0.4952 C.ar 1 ****1 -0.0526 18 C16 2.9314 -4.4846 -1.1038 C.ar 1 ****1 -0.0428 19 C17 2.8024 -4.5981 -2.4864 C.ar 1 ****1 0.0410 20 C18 2.6113 -3.4609 -3.2677 C.ar 1 ****1 -0.0428 21 C19 2.5435 -2.2001 -2.6603 C.ar 1 ****1 -0.0526 22 C20 -2.3739 -0.7023 0.2517 C.2 1 ****1 0.2444 23 N2 -3.3460 -0.1875 1.0844 N.am 1 ****1 -0.3072 24 O2 -2.5336 -1.7104 -0.4268 O.2 1 ****1 -0.2702 25 Cl1 2.8758 -6.1488 -3.2307 Cl 1 ****1 -0.0835 26 C21 -4.6505 -0.8014 1.1739 C.3 1 ****1 0.0371 27 C22 -5.5278 -0.0959 2.1765 C.ar 1 ****1 -0.0303 28 C23 -6.3374 0.9807 1.7857 C.ar 1 ****1 -0.0571 29 C24 -7.1609 1.6237 2.7132 C.ar 1 ****1 -0.0615 30 C25 -7.1773 1.2045 4.0421 C.ar 1 ****1 -0.0617 31 C26 -6.3627 0.1490 4.4472 C.ar 1 ****1 -0.0615 32 C27 -5.5367 -0.4937 3.5216 C.ar 1 ****1 -0.0571 33 H -1.8717 1.9231 0.6760 H 1 ****1 0.0626 34 H 0.0476 -1.6888 -0.3202 H 1 ****1 0.0632 35 H 0.2565 3.0736 0.6021 H 1 ****1 0.0636 36 H 4.6120 -0.5514 -0.7916 H 1 ****1 0.0599 37 H 4.8188 2.0356 -1.6139 H 1 ****1 0.0294 38 H 5.8768 2.0297 -0.2762 H 1 ****1 0.0294 39 H 4.5800 4.2919 -0.9775 H 1 ****1 0.0359 40 H 4.8232 3.9924 0.6812 H 1 ****1 0.0359 41 H 3.5981 0.4608 2.1436 H 1 ****1 0.0254 42 H 4.2921 2.0643 2.1296 H 1 ****1 0.0254 43 H 5.2735 0.6838 1.7004 H 1 ****1 0.0254 44 H 2.9428 -3.1452 0.5297 H 1 ****1 0.0624 45 H 3.0855 -5.3274 -0.5284 H 1 ****1 0.0632 46 H 2.5199 -3.5468 -4.2921 H 1 ****1 0.0632 47 H 2.4145 -1.3584 -3.2432 H 1 ****1 0.0624 48 H -3.1475 0.6104 1.6260 H 1 ****1 0.1493 49 H -4.5342 -1.8224 1.4719 H 1 ****1 0.0512 50 H -5.1185 -0.7346 0.2140 H 1 ****1 0.0512 51 H -6.3247 1.3006 0.8046 H 1 ****1 0.0621 52 H -7.7580 2.4103 2.4138 H 1 ****1 0.0618 53 H -7.7917 1.6748 4.7250 H 1 ****1 0.0618 54 H -6.3695 -0.1584 5.4323 H 1 ****1 0.0618 55 H -4.9279 -1.2677 3.8302 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 27 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 26 49 1 54 26 50 1 55 28 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000762 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3184 1.3505 0.7869 C.ar 1 ****1 -0.0478 2 C2 -1.4693 0.0671 0.2566 C.ar 1 ****1 0.0374 3 C3 -0.3472 -0.6203 -0.2380 C.ar 1 ****1 -0.0401 4 C4 0.9212 -0.0105 -0.2513 C.ar 1 ****1 0.0046 5 C5 1.0378 1.3160 0.2298 C.ar 1 ****1 0.0449 6 C6 -0.0788 1.9809 0.7438 C.ar 1 ****1 -0.0389 7 C7 2.1150 -0.7010 -0.8246 C.2 1 ****1 -0.0109 8 C8 3.3166 -0.1130 -0.6335 C.2 1 ****1 -0.0523 9 C9 3.5152 1.1659 0.1410 C.3 1 ****1 0.0589 10 N1 2.2963 1.9479 0.1811 N.am 1 ****1 -0.2614 11 C10 4.4872 2.1489 -0.5165 C.3 1 ****1 -0.0194 12 C11 4.0455 3.5037 0.0326 C.3 1 ****1 0.0267 13 C12 2.5540 3.3244 0.2238 C.2 1 ****1 0.2206 14 O1 1.7791 4.2501 0.3681 O.2 1 ****1 -0.2752 15 C13 3.9740 0.8260 1.5743 C.3 1 ****1 -0.0395 16 C14 2.1185 -1.9915 -1.5573 C.ar 1 ****1 -0.0174 17 C15 2.0331 -2.0181 -2.9572 C.ar 1 ****1 -0.0526 18 C16 2.0487 -3.2363 -3.6491 C.ar 1 ****1 -0.0428 19 C17 2.1557 -4.4337 -2.9449 C.ar 1 ****1 0.0410 20 C18 2.2431 -4.4240 -1.5547 C.ar 1 ****1 -0.0428 21 C19 2.2255 -3.2061 -0.8628 C.ar 1 ****1 -0.0526 22 C20 -2.8183 -0.5700 0.1863 C.2 1 ****1 0.2444 23 N2 -3.8811 0.2973 0.0461 N.am 1 ****1 -0.3072 24 O2 -2.9300 -1.7900 0.2179 O.2 1 ****1 -0.2702 25 Cl1 2.1834 -5.9297 -3.7961 Cl 1 ****1 -0.0835 26 C21 -5.2411 -0.1724 -0.0967 C.3 1 ****1 0.0374 27 C22 -6.1918 0.9709 -0.3829 C.ar 1 ****1 -0.0274 28 C23 -6.4869 1.4058 -1.6938 C.ar 1 ****1 -0.0458 29 C24 -7.3913 2.4671 -1.8819 C.ar 1 ****1 -0.0585 30 C25 -7.9894 3.1024 -0.7951 C.ar 1 ****1 -0.0615 31 C26 -7.6884 2.6890 0.4972 C.ar 1 ****1 -0.0614 32 C27 -6.7882 1.6414 0.7021 C.ar 1 ****1 -0.0568 33 C28 -5.9417 0.7138 -2.9136 C.3 1 ****1 -0.0394 34 H -2.1269 1.8315 1.2111 H 1 ****1 0.0626 35 H -0.4546 -1.5825 -0.5952 H 1 ****1 0.0632 36 H 0.0168 2.9469 1.0940 H 1 ****1 0.0636 37 H 4.1486 -0.5663 -1.0423 H 1 ****1 0.0599 38 H 4.3982 2.1203 -1.5824 H 1 ****1 0.0294 39 H 5.5125 1.9268 -0.3057 H 1 ****1 0.0294 40 H 4.2521 4.2875 -0.6658 H 1 ****1 0.0359 41 H 4.5553 3.7806 0.9316 H 1 ****1 0.0359 42 H 3.2831 0.1390 2.0164 H 1 ****1 0.0254 43 H 4.0101 1.7214 2.1590 H 1 ****1 0.0254 44 H 4.9470 0.3820 1.5414 H 1 ****1 0.0254 45 H 1.9581 -1.1327 -3.4821 H 1 ****1 0.0624 46 H 1.9809 -3.2466 -4.6788 H 1 ****1 0.0632 47 H 2.3206 -5.3125 -1.0354 H 1 ****1 0.0632 48 H 2.2917 -3.2021 0.1670 H 1 ****1 0.0624 49 H -3.7085 1.2666 0.0432 H 1 ****1 0.1493 50 H -5.5400 -0.6553 0.8102 H 1 ****1 0.0512 51 H -5.2775 -0.8555 -0.9195 H 1 ****1 0.0512 52 H -7.6153 2.7800 -2.8395 H 1 ****1 0.0620 53 H -8.6535 3.8772 -0.9494 H 1 ****1 0.0618 54 H -8.1298 3.1559 1.3048 H 1 ****1 0.0618 55 H -6.5561 1.3535 1.6655 H 1 ****1 0.0621 56 H -5.2726 -0.0651 -2.6127 H 1 ****1 0.0278 57 H -5.4157 1.4214 -3.5199 H 1 ****1 0.0278 58 H -6.7491 0.2930 -3.4757 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 26 50 1 55 26 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE DC-LH-0000763 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9635 1.0836 -0.1714 C.ar 1 ****1 -0.0478 2 C2 -1.9128 -0.3044 -0.3095 C.ar 1 ****1 0.0374 3 C3 -0.6654 -0.9443 -0.4064 C.ar 1 ****1 -0.0401 4 C4 0.5333 -0.2099 -0.3552 C.ar 1 ****1 0.0046 5 C5 0.4675 1.1899 -0.1783 C.ar 1 ****1 0.0449 6 C6 -0.7792 1.8237 -0.1132 C.ar 1 ****1 -0.0389 7 C7 1.8513 -0.8700 -0.5607 C.2 1 ****1 -0.0109 8 C8 2.9605 -0.1458 -0.3040 C.2 1 ****1 -0.0523 9 C9 2.9301 1.2580 0.2297 C.3 1 ****1 0.0589 10 N1 1.6763 1.9191 -0.0843 N.am 1 ****1 -0.2614 11 C10 3.9419 2.1892 -0.4397 C.3 1 ****1 -0.0194 12 C11 3.3361 3.5721 -0.2179 C.3 1 ****1 0.0267 13 C12 1.8494 3.2957 -0.2427 C.2 1 ****1 0.2206 14 O1 1.0091 4.1691 -0.3945 O.2 1 ****1 -0.2752 15 C13 3.1648 1.2091 1.7533 C.3 1 ****1 -0.0395 16 C14 2.0812 -2.2525 -1.0298 C.ar 1 ****1 -0.0174 17 C15 2.2026 -2.5199 -2.3998 C.ar 1 ****1 -0.0526 18 C16 2.4539 -3.8209 -2.8452 C.ar 1 ****1 -0.0428 19 C17 2.5851 -4.8563 -1.9214 C.ar 1 ****1 0.0410 20 C18 2.4705 -4.6022 -0.5558 C.ar 1 ****1 -0.0428 21 C19 2.2210 -3.3009 -0.1095 C.ar 1 ****1 -0.0526 22 C20 -3.1471 -1.1426 -0.3212 C.2 1 ****1 0.2444 23 N2 -4.2992 -0.5556 -0.7960 N.am 1 ****1 -0.3071 24 O2 -3.0923 -2.3071 0.0636 O.2 1 ****1 -0.2702 25 Cl1 2.8950 -6.4574 -2.4705 Cl 1 ****1 -0.0835 26 C21 -5.5469 -1.2848 -0.8919 C.3 1 ****1 0.0399 27 C22 -6.4488 -1.0149 0.2792 C.ar 1 ****1 0.0048 28 C23 -7.3807 0.0248 0.2276 C.ar 1 ****1 0.1281 29 C24 -8.2220 0.3020 1.3021 C.ar 1 ****1 -0.0261 30 C25 -8.1364 -0.4657 2.4614 C.ar 1 ****1 -0.0590 31 C26 -7.2107 -1.5069 2.5357 C.ar 1 ****1 -0.0613 32 C27 -6.3686 -1.7798 1.4522 C.ar 1 ****1 -0.0543 33 F1 -7.4767 0.7789 -0.8772 F 1 ****1 -0.2051 34 H -2.8753 1.5634 -0.1122 H 1 ****1 0.0626 35 H -0.6282 -1.9697 -0.5170 H 1 ****1 0.0632 36 H -0.8243 2.8506 -0.0210 H 1 ****1 0.0636 37 H 3.8794 -0.5798 -0.4841 H 1 ****1 0.0599 38 H 4.0323 1.9720 -1.4835 H 1 ****1 0.0294 39 H 4.9304 2.0934 -0.0414 H 1 ****1 0.0294 40 H 3.6159 4.2454 -1.0011 H 1 ****1 0.0359 41 H 3.6650 4.0380 0.6875 H 1 ****1 0.0359 42 H 2.4488 0.5538 2.2037 H 1 ****1 0.0254 43 H 3.0561 2.1916 2.1627 H 1 ****1 0.0254 44 H 4.1525 0.8478 1.9506 H 1 ****1 0.0254 45 H 2.1060 -1.7528 -3.0833 H 1 ****1 0.0624 46 H 2.5421 -4.0141 -3.8551 H 1 ****1 0.0632 47 H 2.5695 -5.3723 0.1239 H 1 ****1 0.0632 48 H 2.1395 -3.1113 0.9017 H 1 ****1 0.0624 49 H -4.2738 0.3872 -1.0784 H 1 ****1 0.1493 50 H -5.3326 -2.3325 -0.9285 H 1 ****1 0.0513 51 H -6.0511 -0.9613 -1.7784 H 1 ****1 0.0513 52 H -8.9057 1.0726 1.2399 H 1 ****1 0.0646 53 H -8.7555 -0.2650 3.2624 H 1 ****1 0.0618 54 H -7.1469 -2.0779 3.3930 H 1 ****1 0.0618 55 H -5.6837 -2.5491 1.5165 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 26 50 1 55 26 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000764 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1360 0.8759 -0.2345 C.ar 1 ****1 -0.0478 2 C2 -2.0085 -0.4889 -0.4954 C.ar 1 ****1 0.0374 3 C3 -0.7297 -1.0609 -0.5832 C.ar 1 ****1 -0.0401 4 C4 0.4271 -0.2749 -0.4284 C.ar 1 ****1 0.0046 5 C5 0.2813 1.1120 -0.1850 C.ar 1 ****1 0.0449 6 C6 -0.9966 1.6691 -0.0938 C.ar 1 ****1 -0.0389 7 C7 1.7824 -0.8650 -0.5976 C.2 1 ****1 -0.0109 8 C8 2.8462 -0.0835 -0.3224 C.2 1 ****1 -0.0523 9 C9 2.7379 1.3129 0.2220 C.3 1 ****1 0.0589 10 N1 1.4454 1.9026 -0.0648 N.am 1 ****1 -0.2614 11 C10 3.6883 2.3118 -0.4410 C.3 1 ****1 -0.0194 12 C11 3.0054 3.6517 -0.1951 C.3 1 ****1 0.0267 13 C12 1.5365 3.2922 -0.2087 C.2 1 ****1 0.2206 14 O1 0.6429 4.1179 -0.3466 O.2 1 ****1 -0.2752 15 C13 2.9869 1.2578 1.7430 C.3 1 ****1 -0.0395 16 C14 2.0868 -2.2573 -0.9874 C.ar 1 ****1 -0.0174 17 C15 2.3316 -2.5885 -2.3259 C.ar 1 ****1 -0.0526 18 C16 2.6256 -3.9086 -2.6811 C.ar 1 ****1 -0.0428 19 C17 2.6772 -4.8971 -1.6991 C.ar 1 ****1 0.0410 20 C18 2.4420 -4.5780 -0.3634 C.ar 1 ****1 -0.0428 21 C19 2.1492 -3.2589 -0.0075 C.ar 1 ****1 -0.0526 22 C20 -3.1967 -1.3617 -0.6783 C.2 1 ****1 0.2444 23 N2 -4.3366 -0.7601 -1.1708 N.am 1 ****1 -0.3072 24 O2 -3.1271 -2.5589 -0.4162 O.2 1 ****1 -0.2702 25 Cl1 3.0348 -6.5218 -2.1388 Cl 1 ****1 -0.0835 26 C21 -5.5463 -1.5035 -1.4383 C.3 1 ****1 0.0385 27 C22 -6.5106 -1.4535 -0.2809 C.ar 1 ****1 -0.0120 28 C23 -7.4881 -0.4554 -0.1491 C.ar 1 ****1 0.0456 29 C24 -8.3939 -0.4802 0.9170 C.ar 1 ****1 -0.0431 30 C25 -8.3217 -1.4874 1.8780 C.ar 1 ****1 -0.0604 31 C26 -7.3315 -2.4611 1.7850 C.ar 1 ****1 -0.0614 32 C27 -6.4306 -2.4424 0.7174 C.ar 1 ****1 -0.0557 33 Cl2 -7.6198 0.8492 -1.2756 Cl 1 ****1 -0.0832 34 H -3.0731 1.2989 -0.1455 H 1 ****1 0.0626 35 H -0.6365 -2.0727 -0.7638 H 1 ****1 0.0632 36 H -1.0993 2.6811 0.0799 H 1 ****1 0.0636 37 H 3.7888 -0.4663 -0.4957 H 1 ****1 0.0599 38 H 3.7830 2.1151 -1.4885 H 1 ****1 0.0294 39 H 4.6838 2.2686 -0.0510 H 1 ****1 0.0294 40 H 3.2377 4.3500 -0.9718 H 1 ****1 0.0359 41 H 3.3159 4.1227 0.7141 H 1 ****1 0.0359 42 H 2.3145 0.5553 2.1893 H 1 ****1 0.0254 43 H 2.8235 2.2266 2.1666 H 1 ****1 0.0254 44 H 3.9958 0.9531 1.9284 H 1 ****1 0.0254 45 H 2.2950 -1.8562 -3.0521 H 1 ****1 0.0624 46 H 2.8040 -4.1508 -3.6683 H 1 ****1 0.0632 47 H 2.4838 -5.3128 0.3600 H 1 ****1 0.0632 48 H 1.9780 -3.0203 0.9819 H 1 ****1 0.0624 49 H -4.3253 0.2086 -1.3459 H 1 ****1 0.1493 50 H -5.2888 -2.5244 -1.6290 H 1 ****1 0.0512 51 H -6.0255 -1.0590 -2.2856 H 1 ****1 0.0512 52 H -9.1188 0.2505 0.9922 H 1 ****1 0.0632 53 H -9.0000 -1.5110 2.6554 H 1 ****1 0.0618 54 H -7.2628 -3.1972 2.5051 H 1 ****1 0.0618 55 H -5.6955 -3.1645 0.6598 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 26 50 1 55 26 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000765 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0679 0.7964 -0.1524 C.ar 1 ****1 -0.0478 2 C2 -1.9492 -0.5750 -0.3827 C.ar 1 ****1 0.0374 3 C3 -0.6793 -1.1620 -0.4506 C.ar 1 ****1 -0.0401 4 C4 0.4770 -0.3791 -0.3191 C.ar 1 ****1 0.0046 5 C5 0.3497 1.0118 -0.1153 C.ar 1 ****1 0.0449 6 C6 -0.9243 1.5882 -0.0372 C.ar 1 ****1 -0.0389 7 C7 1.8202 -1.0037 -0.4768 C.2 1 ****1 -0.0109 8 C8 2.8923 -0.2323 -0.2192 C.2 1 ****1 -0.0523 9 C9 2.8066 1.1845 0.2766 C.3 1 ****1 0.0589 10 N1 1.5231 1.7895 -0.0273 N.am 1 ****1 -0.2614 11 C10 3.7674 2.1350 -0.4342 C.3 1 ****1 -0.0194 12 C11 3.1132 3.4999 -0.2367 C.3 1 ****1 0.0267 13 C12 1.6375 3.1668 -0.2236 C.2 1 ****1 0.2206 14 O1 0.7608 4.0026 -0.3855 O.2 1 ****1 -0.2752 15 C13 3.0549 1.1799 1.7983 C.3 1 ****1 -0.0395 16 C14 2.0902 -2.4067 -0.8428 C.ar 1 ****1 -0.0174 17 C15 2.1498 -3.3910 0.1543 C.ar 1 ****1 -0.0526 18 C16 2.4378 -4.7169 -0.1795 C.ar 1 ****1 -0.0428 19 C17 2.6662 -5.0604 -1.5104 C.ar 1 ****1 0.0410 20 C18 2.5987 -4.0927 -2.5116 C.ar 1 ****1 -0.0428 21 C19 2.3092 -2.7657 -2.1787 C.ar 1 ****1 -0.0526 22 C20 -3.1865 -1.3910 -0.5460 C.2 1 ****1 0.2444 23 N2 -3.0594 -2.5258 -1.3154 N.am 1 ****1 -0.3072 24 O2 -4.2415 -1.0320 -0.0349 O.2 1 ****1 -0.2702 25 Cl1 3.0401 -6.6893 -1.9187 Cl 1 ****1 -0.0835 26 C21 -4.1926 -3.3860 -1.6003 C.3 1 ****1 0.0371 27 C22 -3.7720 -4.5529 -2.4615 C.ar 1 ****1 -0.0301 28 C23 -4.3414 -4.7499 -3.7299 C.ar 1 ****1 -0.0544 29 C24 -3.8851 -5.7767 -4.5605 C.ar 1 ****1 -0.0261 30 C25 -2.8464 -6.5954 -4.1345 C.ar 1 ****1 0.1234 31 C26 -2.2910 -6.4413 -2.8704 C.ar 1 ****1 -0.0261 32 C27 -2.7733 -5.4410 -2.0232 C.ar 1 ****1 -0.0544 33 F1 -2.3752 -7.5455 -4.9525 F 1 ****1 -0.2055 34 H -3.0026 1.2256 -0.0672 H 1 ****1 0.0626 35 H -0.5937 -2.1797 -0.5987 H 1 ****1 0.0632 36 H -1.0182 2.6058 0.1065 H 1 ****1 0.0636 37 H 3.8293 -0.6374 -0.3711 H 1 ****1 0.0599 38 H 3.8473 1.8940 -1.4737 H 1 ****1 0.0294 39 H 4.7657 2.0877 -0.0519 H 1 ****1 0.0294 40 H 3.3516 4.1616 -1.0431 H 1 ****1 0.0359 41 H 3.4415 4.0023 0.6491 H 1 ****1 0.0359 42 H 2.3693 0.5070 2.2695 H 1 ****1 0.0254 43 H 2.9099 2.1664 2.1863 H 1 ****1 0.0254 44 H 4.0578 0.8630 1.9951 H 1 ****1 0.0254 45 H 1.9800 -3.1348 1.1395 H 1 ****1 0.0624 46 H 2.4812 -5.4389 0.5567 H 1 ****1 0.0632 47 H 2.7621 -4.3550 -3.4962 H 1 ****1 0.0632 48 H 2.2568 -2.0490 -2.9194 H 1 ****1 0.0624 49 H -2.1761 -2.7597 -1.6819 H 1 ****1 0.1493 50 H -4.9418 -2.8214 -2.1150 H 1 ****1 0.0512 51 H -4.5809 -3.7617 -0.6767 H 1 ****1 0.0512 52 H -5.1027 -4.1316 -4.0511 H 1 ****1 0.0622 53 H -4.3173 -5.9263 -5.4856 H 1 ****1 0.0646 54 H -1.5272 -7.0617 -2.5595 H 1 ****1 0.0646 55 H -2.3937 -5.3529 -1.0676 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 29 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000766 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1933 0.8450 -0.0626 C.ar 1 ****1 -0.0478 2 C2 -2.1270 -0.5371 -0.2508 C.ar 1 ****1 0.0374 3 C3 -0.8761 -1.1683 -0.3204 C.ar 1 ****1 -0.0401 4 C4 0.3123 -0.4178 -0.2353 C.ar 1 ****1 0.0046 5 C5 0.2283 0.9845 -0.0725 C.ar 1 ****1 0.0449 6 C6 -1.0238 1.6003 0.0107 C.ar 1 ****1 -0.0389 7 C7 1.6413 -1.0656 -0.4007 C.2 1 ****1 -0.0109 8 C8 2.7391 -0.3126 -0.1869 C.2 1 ****1 -0.0523 9 C9 2.6974 1.1175 0.2736 C.3 1 ****1 0.0589 10 N1 1.4219 1.7385 -0.0253 N.am 1 ****1 -0.2614 11 C10 3.6694 2.0328 -0.4712 C.3 1 ****1 -0.0194 12 C11 3.0424 3.4143 -0.3019 C.3 1 ****1 0.0267 13 C12 1.5614 3.1099 -0.2633 C.2 1 ****1 0.2206 14 O1 0.6986 3.9561 -0.4385 O.2 1 ****1 -0.2752 15 C13 2.9783 1.1485 1.7899 C.3 1 ****1 -0.0395 16 C14 1.8885 -2.4799 -0.7465 C.ar 1 ****1 -0.0174 17 C15 1.9957 -3.4411 0.2687 C.ar 1 ****1 -0.0526 18 C16 2.2491 -4.7778 -0.0494 C.ar 1 ****1 -0.0428 19 C17 2.3985 -5.1548 -1.3826 C.ar 1 ****1 0.0410 20 C18 2.2975 -4.2073 -2.4004 C.ar 1 ****1 -0.0428 21 C19 2.0434 -2.8697 -2.0830 C.ar 1 ****1 -0.0526 22 C20 -3.3712 -1.3508 -0.3736 C.2 1 ****1 0.2444 23 N2 -4.4614 -0.6889 -0.8941 N.am 1 ****1 -0.3072 24 O2 -3.3821 -2.5306 -0.0479 O.2 1 ****1 -0.2702 25 Cl1 2.7143 -6.8002 -1.7745 Cl 1 ****1 -0.0835 26 C21 -5.7304 -1.3455 -1.0991 C.3 1 ****1 0.0371 27 C22 -6.7413 -0.3654 -1.6380 C.ar 1 ****1 -0.0303 28 C23 -6.8914 -0.1843 -3.0195 C.ar 1 ****1 -0.0568 29 C24 -7.8018 0.7509 -3.5203 C.ar 1 ****1 -0.0585 30 C25 -8.5625 1.5392 -2.6500 C.ar 1 ****1 -0.0504 31 C26 -8.4126 1.3623 -1.2701 C.ar 1 ****1 -0.0585 32 C27 -7.5036 0.4259 -0.7684 C.ar 1 ****1 -0.0568 33 C28 -9.5661 2.5177 -3.1857 C.3 1 ****1 -0.0397 34 H -3.1112 1.3090 0.0224 H 1 ****1 0.0626 35 H -0.8264 -2.1927 -0.4351 H 1 ****1 0.0632 36 H -1.0830 2.6239 0.1276 H 1 ****1 0.0636 37 H 3.6626 -0.7438 -0.3490 H 1 ****1 0.0599 38 H 3.7342 1.7644 -1.5050 H 1 ****1 0.0294 39 H 4.6705 1.9765 -0.0975 H 1 ****1 0.0294 40 H 3.2834 4.0504 -1.1279 H 1 ****1 0.0359 41 H 3.3903 3.9329 0.5669 H 1 ****1 0.0359 42 H 2.2894 0.5030 2.2935 H 1 ****1 0.0254 43 H 2.8619 2.1479 2.1538 H 1 ****1 0.0254 44 H 3.9785 0.8160 1.9742 H 1 ****1 0.0254 45 H 1.8869 -3.1599 1.2557 H 1 ****1 0.0624 46 H 2.3253 -5.4832 0.7000 H 1 ****1 0.0632 47 H 2.4100 -4.4927 -3.3858 H 1 ****1 0.0632 48 H 1.9699 -2.1674 -2.8356 H 1 ****1 0.0624 49 H -4.3722 0.2618 -1.1339 H 1 ****1 0.1493 50 H -6.0802 -1.7378 -0.1670 H 1 ****1 0.0512 51 H -5.6032 -2.1399 -1.8045 H 1 ****1 0.0512 52 H -6.3245 -0.7467 -3.6733 H 1 ****1 0.0621 53 H -7.9136 0.8608 -4.5404 H 1 ****1 0.0620 54 H -8.9777 1.9276 -0.6173 H 1 ****1 0.0620 55 H -7.3930 0.3165 0.2518 H 1 ****1 0.0621 56 H -9.5340 2.5121 -4.2552 H 1 ****1 0.0278 57 H -9.3343 3.4988 -2.8271 H 1 ****1 0.0278 58 H -10.5457 2.2400 -2.8569 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 29 53 1 58 31 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE DC-LH-0000767 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3727 1.3437 -0.4559 C.ar 1 ****1 -0.0478 2 C2 -1.4187 -0.0503 -0.3781 C.ar 1 ****1 0.0374 3 C3 -0.2215 -0.7847 -0.3878 C.ar 1 ****1 -0.0401 4 C4 1.0230 -0.1299 -0.4122 C.ar 1 ****1 0.0046 5 C5 1.0527 1.2843 -0.4117 C.ar 1 ****1 0.0449 6 C6 -0.1440 2.0047 -0.4716 C.ar 1 ****1 -0.0389 7 C7 2.3005 -0.8900 -0.5196 C.2 1 ****1 -0.0109 8 C8 3.4447 -0.2172 -0.2771 C.2 1 ****1 -0.0523 9 C9 3.4786 1.2279 0.1371 C.3 1 ****1 0.0589 10 N1 2.3071 1.9317 -0.3534 N.am 1 ****1 -0.2614 11 C10 4.6127 2.0273 -0.5067 C.3 1 ****1 -0.0194 12 C11 4.0835 3.4587 -0.4888 C.3 1 ****1 0.0267 13 C12 2.5896 3.2714 -0.6350 C.2 1 ****1 0.2206 14 O1 1.8283 4.1714 -0.9478 O.2 1 ****1 -0.2752 15 C13 3.5651 1.3065 1.6748 C.3 1 ****1 -0.0395 16 C14 2.4503 -2.3071 -0.9098 C.ar 1 ****1 -0.0174 17 C15 2.4728 -3.3183 0.0600 C.ar 1 ****1 -0.0526 18 C16 2.6396 -4.6545 -0.3182 C.ar 1 ****1 -0.0428 19 C17 2.7904 -4.9811 -1.6650 C.ar 1 ****1 0.0410 20 C18 2.7790 -3.9837 -2.6378 C.ar 1 ****1 -0.0428 21 C19 2.6095 -2.6482 -2.2606 C.ar 1 ****1 -0.0526 22 C20 -2.7200 -0.7766 -0.3204 C.2 1 ****1 0.2444 23 N2 -3.7818 -0.0938 0.2375 N.am 1 ****1 -0.3072 24 O2 -2.8031 -1.9293 -0.7275 O.2 1 ****1 -0.2702 25 Cl1 2.9962 -6.6255 -2.1289 Cl 1 ****1 -0.0835 26 C21 -5.0767 -0.7205 0.3702 C.3 1 ****1 0.0371 27 C22 -6.0604 0.1955 1.0544 C.ar 1 ****1 -0.0302 28 C23 -6.1923 0.1827 2.4516 C.ar 1 ****1 -0.0557 29 C24 -7.0912 1.0434 3.0884 C.ar 1 ****1 -0.0431 30 C25 -7.8574 1.9277 2.3324 C.ar 1 ****1 0.0410 31 C26 -7.7322 1.9591 0.9454 C.ar 1 ****1 -0.0431 32 C27 -6.8331 1.0986 0.3085 C.ar 1 ****1 -0.0557 33 Cl2 -8.9603 2.9904 3.1168 Cl 1 ****1 -0.0835 34 H -2.2495 1.8860 -0.5019 H 1 ****1 0.0626 35 H -0.2554 -1.8161 -0.3770 H 1 ****1 0.0632 36 H -0.1183 3.0349 -0.5280 H 1 ****1 0.0636 37 H 4.3405 -0.7191 -0.3811 H 1 ****1 0.0599 38 H 4.7939 1.6977 -1.5084 H 1 ****1 0.0294 39 H 5.5461 1.9184 0.0048 H 1 ****1 0.0294 40 H 4.4815 4.0260 -1.3040 H 1 ****1 0.0359 41 H 4.3563 3.9979 0.3942 H 1 ****1 0.0359 42 H 2.7650 0.7422 2.1064 H 1 ****1 0.0254 43 H 3.4888 2.3278 1.9846 H 1 ****1 0.0254 44 H 4.5015 0.9040 2.0004 H 1 ****1 0.0254 45 H 2.3658 -3.0761 1.0575 H 1 ****1 0.0624 46 H 2.6511 -5.3971 0.3983 H 1 ****1 0.0632 47 H 2.8953 -4.2298 -3.6333 H 1 ****1 0.0632 48 H 2.6014 -1.9089 -2.9806 H 1 ****1 0.0624 49 H -3.6553 0.8316 0.5487 H 1 ****1 0.1493 50 H -4.9735 -1.6152 0.9479 H 1 ****1 0.0512 51 H -5.4466 -0.9430 -0.6089 H 1 ****1 0.0512 52 H -5.6210 -0.4675 3.0136 H 1 ****1 0.0621 53 H -7.1869 1.0237 4.1157 H 1 ****1 0.0632 54 H -8.3017 2.6160 0.3894 H 1 ****1 0.0632 55 H -6.7369 1.1278 -0.7186 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 29 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000768 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1422 0.8020 0.0473 C.ar 1 ****1 -0.0478 2 C2 -1.9975 -0.5499 -0.2678 C.ar 1 ****1 0.0374 3 C3 -0.7194 -1.0779 -0.4924 C.ar 1 ****1 -0.0401 4 C4 0.4194 -0.2633 -0.4125 C.ar 1 ****1 0.0046 5 C5 0.2635 1.1072 -0.1126 C.ar 1 ****1 0.0449 6 C6 -1.0170 1.6304 0.1051 C.ar 1 ****1 -0.0389 7 C7 1.7653 -0.8233 -0.7028 C.2 1 ****1 -0.0109 8 C8 2.8330 -0.0448 -0.4391 C.2 1 ****1 -0.0523 9 C9 2.7285 1.3216 0.1802 C.3 1 ****1 0.0589 10 N1 1.4224 1.9112 -0.0505 N.am 1 ****1 -0.2614 11 C10 3.6566 2.3534 -0.4591 C.3 1 ****1 -0.0194 12 C11 2.9602 3.6791 -0.1616 C.3 1 ****1 0.0267 13 C12 1.4959 3.3012 -0.1559 C.2 1 ****1 0.2206 14 O1 0.5894 4.1170 -0.2483 O.2 1 ****1 -0.2752 15 C13 3.0078 1.1980 1.6914 C.3 1 ****1 -0.0395 16 C14 2.0499 -2.1768 -1.2199 C.ar 1 ****1 -0.0174 17 C15 2.1666 -2.3977 -2.5978 C.ar 1 ****1 -0.0526 18 C16 2.4391 -3.6796 -3.0835 C.ar 1 ****1 -0.0428 19 C17 2.5940 -4.7406 -2.1925 C.ar 1 ****1 0.0410 20 C18 2.4773 -4.5329 -0.8193 C.ar 1 ****1 -0.0428 21 C19 2.2071 -3.2513 -0.3326 C.ar 1 ****1 -0.0526 22 C20 -3.2019 -1.4244 -0.3238 C.2 1 ****1 0.2444 23 N2 -3.1235 -2.4765 -1.2115 N.am 1 ****1 -0.3072 24 O2 -4.1709 -1.1898 0.3858 O.2 1 ****1 -0.2702 25 Cl1 2.9316 -6.3173 -2.7923 Cl 1 ****1 -0.0835 26 C21 -4.2015 -3.4191 -1.3923 C.3 1 ****1 0.0371 27 C22 -5.1148 -3.0075 -2.5156 C.ar 1 ****1 -0.0301 28 C23 -4.8677 -3.4272 -3.8319 C.ar 1 ****1 -0.0542 29 C24 -5.7164 -3.0446 -4.8794 C.ar 1 ****1 -0.0501 30 C25 -6.8055 -2.2097 -4.6040 C.ar 1 ****1 -0.0588 31 C26 -7.0517 -1.7767 -3.3013 C.ar 1 ****1 -0.0612 32 C27 -6.2099 -2.1717 -2.2628 C.ar 1 ****1 -0.0571 33 C28 -5.4417 -3.4825 -6.2876 C.3 1 ****1 -0.0397 34 H -3.0793 1.1902 0.2376 H 1 ****1 0.0626 35 H -0.6146 -2.0791 -0.7195 H 1 ****1 0.0632 36 H -1.1313 2.6354 0.3098 H 1 ****1 0.0636 37 H 3.7711 -0.4049 -0.6744 H 1 ****1 0.0599 38 H 3.7411 2.1924 -1.5136 H 1 ****1 0.0294 39 H 4.6566 2.3101 -0.0811 H 1 ****1 0.0294 40 H 3.1678 4.4018 -0.9228 H 1 ****1 0.0359 41 H 3.2830 4.1284 0.7543 H 1 ****1 0.0359 42 H 2.3479 0.4715 2.1178 H 1 ****1 0.0254 43 H 2.8475 2.1453 2.1624 H 1 ****1 0.0254 44 H 4.0216 0.8913 1.8429 H 1 ****1 0.0254 45 H 2.0511 -1.6118 -3.2566 H 1 ****1 0.0624 46 H 2.5253 -3.8404 -4.0993 H 1 ****1 0.0632 47 H 2.5901 -5.3226 -0.1645 H 1 ****1 0.0632 48 H 2.1229 -3.0948 0.6840 H 1 ****1 0.0624 49 H -2.3016 -2.5890 -1.7417 H 1 ****1 0.1493 50 H -4.7686 -3.4759 -0.4867 H 1 ****1 0.0512 51 H -3.7769 -4.3702 -1.6375 H 1 ****1 0.0512 52 H -4.0505 -4.0252 -4.0310 H 1 ****1 0.0623 53 H -7.4303 -1.9126 -5.3698 H 1 ****1 0.0620 54 H -7.8582 -1.1632 -3.1060 H 1 ****1 0.0618 55 H -6.3948 -1.8461 -1.3012 H 1 ****1 0.0621 56 H -4.5762 -4.1114 -6.3031 H 1 ****1 0.0278 57 H -5.2691 -2.6230 -6.9011 H 1 ****1 0.0278 58 H -6.2839 -4.0253 -6.6629 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 33 1 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 30 53 1 58 31 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE DC-LH-0000769 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7947 1.2465 0.3153 C.ar 1 ****1 -0.0478 2 C2 -1.6814 -0.1395 0.1768 C.ar 1 ****1 0.0374 3 C3 -0.4132 -0.7184 0.0067 C.ar 1 ****1 -0.0401 4 C4 0.7445 0.0807 -0.0149 C.ar 1 ****1 0.0046 5 C5 0.6130 1.4803 0.1356 C.ar 1 ****1 0.0449 6 C6 -0.6553 2.0511 0.2758 C.ar 1 ****1 -0.0389 7 C7 2.0912 -0.5082 -0.2514 C.2 1 ****1 -0.0109 8 C8 3.1647 0.2727 -0.0131 C.2 1 ****1 -0.0523 9 C9 3.0695 1.6883 0.4813 C.3 1 ****1 0.0589 10 N1 1.7835 2.2697 0.1453 N.am 1 ****1 -0.2614 11 C10 4.0356 2.6366 -0.2297 C.3 1 ****1 -0.0194 12 C11 3.3531 3.9954 -0.1009 C.3 1 ****1 0.0267 13 C12 1.8821 3.6414 -0.1027 C.2 1 ****1 0.2206 14 O1 0.9952 4.4519 -0.3087 O.2 1 ****1 -0.2752 15 C13 3.3019 1.7133 2.0049 C.3 1 ****1 -0.0395 16 C14 2.3851 -1.8693 -0.7395 C.ar 1 ****1 -0.0174 17 C15 2.4917 -2.1124 -2.1161 C.ar 1 ****1 -0.0526 18 C16 2.8082 -3.3908 -2.5836 C.ar 1 ****1 -0.0428 19 C17 3.0192 -4.4267 -1.6755 C.ar 1 ****1 0.0410 20 C18 2.9213 -4.1951 -0.3043 C.ar 1 ****1 -0.0428 21 C19 2.6071 -2.9164 0.1642 C.ar 1 ****1 -0.0526 22 C20 -2.8829 -1.0204 0.2547 C.2 1 ****1 0.2444 23 N2 -4.0777 -0.4636 -0.1500 N.am 1 ****1 -0.3072 24 O2 -2.7774 -2.1749 0.6513 O.2 1 ****1 -0.2702 25 Cl1 3.4077 -6.0010 -2.2509 Cl 1 ****1 -0.0835 26 C21 -5.3061 -1.2246 -0.1245 C.3 1 ****1 0.0372 27 C22 -6.4559 -0.4063 -0.6550 C.ar 1 ****1 -0.0289 28 C23 -6.7762 -0.4265 -2.0213 C.ar 1 ****1 -0.0570 29 C24 -7.8149 0.3636 -2.5214 C.ar 1 ****1 -0.0601 30 C25 -8.5413 1.1876 -1.6626 C.ar 1 ****1 -0.0434 31 C26 -8.2273 1.2162 -0.3057 C.ar 1 ****1 0.0413 32 C27 -7.1906 0.4297 0.1997 C.ar 1 ****1 -0.0387 33 Cl2 -9.1202 2.2366 0.7543 Cl 1 ****1 -0.0835 34 H -2.7237 1.6762 0.4472 H 1 ****1 0.0626 35 H -0.3295 -1.7411 -0.1035 H 1 ****1 0.0632 36 H -0.7498 3.0760 0.3507 H 1 ****1 0.0636 37 H 4.1029 -0.1238 -0.1794 H 1 ****1 0.0599 38 H 4.1541 2.3633 -1.2574 H 1 ****1 0.0294 39 H 5.0204 2.6217 0.1883 H 1 ****1 0.0294 40 H 3.5971 4.6279 -0.9286 H 1 ****1 0.0359 41 H 3.6546 4.5366 0.7715 H 1 ****1 0.0359 42 H 2.6165 1.0439 2.4813 H 1 ****1 0.0254 43 H 3.1455 2.7057 2.3733 H 1 ****1 0.0254 44 H 4.3050 1.4079 2.2178 H 1 ****1 0.0254 45 H 2.3357 -1.3440 -2.7871 H 1 ****1 0.0624 46 H 2.8854 -3.5670 -3.5975 H 1 ****1 0.0632 47 H 3.0804 -4.9660 0.3632 H 1 ****1 0.0632 48 H 2.5384 -2.7430 1.1792 H 1 ****1 0.0624 49 H -4.0943 0.4699 -0.4621 H 1 ****1 0.1493 50 H -5.5180 -1.5144 0.8835 H 1 ****1 0.0512 51 H -5.1864 -2.0887 -0.7441 H 1 ****1 0.0512 52 H -6.2394 -1.0307 -2.6630 H 1 ****1 0.0621 53 H -8.0444 0.3370 -3.5272 H 1 ****1 0.0618 54 H -9.3075 1.7732 -2.0303 H 1 ****1 0.0632 55 H -6.9636 0.4632 1.2059 H 1 ****1 0.0635 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 31 33 1 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 32 55 1 @MOLECULE DC-LH-0000770 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2606 0.7206 0.0597 C.ar 1 ****1 -0.0478 2 C2 -2.1602 -0.6632 0.2316 C.ar 1 ****1 0.0376 3 C3 -0.8912 -1.2432 0.3250 C.ar 1 ****1 -0.0401 4 C4 0.2711 -0.4770 0.1672 C.ar 1 ****1 0.0046 5 C5 0.1636 0.9248 0.0663 C.ar 1 ****1 0.0449 6 C6 -1.1060 1.5101 -0.0053 C.ar 1 ****1 -0.0389 7 C7 1.5888 -1.1456 0.0120 C.2 1 ****1 -0.0109 8 C8 2.6868 -0.3693 0.0847 C.2 1 ****1 -0.0523 9 C9 2.6325 1.0978 0.4075 C.3 1 ****1 0.0589 10 N1 1.3558 1.6830 0.0307 N.am 1 ****1 -0.2614 11 C10 3.6063 1.9458 -0.4093 C.3 1 ****1 -0.0194 12 C11 2.9761 3.3357 -0.3555 C.3 1 ****1 0.0267 13 C12 1.4920 3.0359 -0.3035 C.2 1 ****1 0.2206 14 O1 0.6340 3.8654 -0.5319 O.2 1 ****1 -0.2752 15 C13 2.9031 1.2611 1.9178 C.3 1 ****1 -0.0395 16 C14 1.8079 -2.5858 -0.2355 C.ar 1 ****1 -0.0174 17 C15 1.8130 -3.0953 -1.5413 C.ar 1 ****1 -0.0526 18 C16 2.0309 -4.4588 -1.7642 C.ar 1 ****1 -0.0428 19 C17 2.2419 -5.3129 -0.6828 C.ar 1 ****1 0.0410 20 C18 2.2331 -4.8179 0.6198 C.ar 1 ****1 -0.0428 21 C19 2.0173 -3.4557 0.8431 C.ar 1 ****1 -0.0526 22 C20 -3.4060 -1.4711 0.3921 C.2 1 ****1 0.2466 23 N2 -3.4349 -2.8155 -0.0164 N.am 1 ****1 -0.2975 24 O2 -4.3706 -0.9222 0.9246 O.2 1 ****1 -0.2700 25 Cl1 2.5173 -6.9888 -0.9569 Cl 1 ****1 -0.0835 26 C21 -4.6730 -3.5573 0.2484 C.3 1 ****1 0.0150 27 C22 -4.4406 -5.0677 0.3314 C.3 1 ****1 -0.0371 28 C23 -3.6553 -5.5811 -0.8723 C.3 1 ****1 -0.0502 29 C24 -2.3572 -4.7969 -1.0139 C.3 1 ****1 -0.0371 30 C25 -2.6642 -3.3122 -1.1609 C.3 1 ****1 0.0150 31 H -3.1900 1.1622 -0.0196 H 1 ****1 0.0626 32 H -0.8093 -2.2545 0.5137 H 1 ****1 0.0632 33 H -1.1918 2.5335 -0.1070 H 1 ****1 0.0636 34 H 3.6077 -0.8014 -0.0891 H 1 ****1 0.0599 35 H 3.6732 1.5921 -1.4169 H 1 ****1 0.0294 36 H 4.6074 1.9208 -0.0322 H 1 ****1 0.0294 37 H 3.2232 3.9039 -1.2279 H 1 ****1 0.0359 38 H 3.3170 3.9212 0.4726 H 1 ****1 0.0359 39 H 2.2118 0.6603 2.4710 H 1 ****1 0.0254 40 H 2.7826 2.2881 2.1927 H 1 ****1 0.0254 41 H 3.9025 0.9481 2.1369 H 1 ****1 0.0254 42 H 1.6554 -2.4623 -2.3410 H 1 ****1 0.0624 43 H 2.0354 -4.8315 -2.7265 H 1 ****1 0.0632 44 H 2.3855 -5.4554 1.4169 H 1 ****1 0.0632 45 H 2.0122 -3.0882 1.8074 H 1 ****1 0.0624 46 H -5.3679 -3.3593 -0.5407 H 1 ****1 0.0464 47 H -5.0523 -3.2327 1.1948 H 1 ****1 0.0464 48 H -5.3881 -5.5637 0.3653 H 1 ****1 0.0280 49 H -3.8715 -5.2712 1.2144 H 1 ****1 0.0280 50 H -4.2427 -5.4586 -1.7582 H 1 ****1 0.0266 51 H -3.4285 -6.6171 -0.7305 H 1 ****1 0.0266 52 H -1.8290 -5.1378 -1.8798 H 1 ****1 0.0280 53 H -1.7561 -4.9486 -0.1418 H 1 ****1 0.0280 54 H -3.2304 -3.1596 -2.0559 H 1 ****1 0.0464 55 H -1.7387 -2.7770 -1.2048 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 23 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 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-0.0395 16 C14 2.2356 -2.3722 0.1593 C.ar 1 ****1 -0.0174 17 C15 2.2947 -2.9463 -1.1204 C.ar 1 ****1 -0.0526 18 C16 2.3406 -4.3361 -1.2734 C.ar 1 ****1 -0.0428 19 C17 2.3226 -5.1558 -0.1473 C.ar 1 ****1 0.0410 20 C18 2.2606 -4.5982 1.1289 C.ar 1 ****1 -0.0428 21 C19 2.2210 -3.2082 1.2825 C.ar 1 ****1 -0.0526 22 C20 -2.8134 -0.4774 0.6316 C.2 1 ****1 0.2468 23 N2 -3.0256 -1.8572 0.5903 N.am 1 ****1 -0.2932 24 O2 -3.6872 0.3107 0.9916 O.2 1 ****1 -0.2700 25 Cl1 2.3766 -6.8654 -0.3322 Cl 1 ****1 -0.0835 26 C21 -4.3293 -2.3724 1.0300 C.3 1 ****1 0.0385 27 C22 -4.2179 -3.8197 1.5342 C.3 1 ****1 0.0635 28 O3 -3.5495 -4.6703 0.5872 O.3 1 ****1 -0.3767 29 C23 -2.2403 -4.1637 0.2913 C.3 1 ****1 0.0635 30 C24 -2.3418 -2.7721 -0.3319 C.3 1 ****1 0.0385 31 H -2.2459 1.9007 -0.4518 H 1 ****1 0.0626 32 H -0.3438 -1.5614 0.9785 H 1 ****1 0.0632 33 H -0.0821 2.9526 -0.7700 H 1 ****1 0.0636 34 H 4.2401 -0.7952 0.3931 H 1 ****1 0.0599 35 H 4.8297 1.3071 -1.1679 H 1 ****1 0.0294 36 H 5.5468 1.8268 0.2880 H 1 ****1 0.0294 37 H 4.6095 3.6334 -1.4852 H 1 ****1 0.0359 38 H 4.4330 3.9797 0.1741 H 1 ****1 0.0359 39 H 2.6609 1.2354 2.4910 H 1 ****1 0.0254 40 H 3.4539 2.7300 2.0546 H 1 ****1 0.0254 41 H 4.4051 1.3096 2.4163 H 1 ****1 0.0254 42 H 2.3045 -2.3386 -1.9545 H 1 ****1 0.0624 43 H 2.3875 -4.7523 -2.2166 H 1 ****1 0.0632 44 H 2.2439 -5.2102 1.9596 H 1 ****1 0.0632 45 H 2.1809 -2.7969 2.2282 H 1 ****1 0.0624 46 H -5.0116 -2.3421 0.2063 H 1 ****1 0.0487 47 H -4.6794 -1.7608 1.8351 H 1 ****1 0.0487 48 H -5.2022 -4.2019 1.7072 H 1 ****1 0.0575 49 H -3.6416 -3.8121 2.4357 H 1 ****1 0.0575 50 H -1.7527 -4.8238 -0.3953 H 1 ****1 0.0575 51 H -1.6771 -4.0998 1.1988 H 1 ****1 0.0575 52 H -2.8949 -2.8327 -1.2459 H 1 ****1 0.0487 53 H -1.3569 -2.4023 -0.5274 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 23 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 @MOLECULE DC-LH-0000772 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2814 0.8166 0.4826 C.ar 1 ****1 -0.0478 2 C2 -2.2365 -0.5711 0.3117 C.ar 1 ****1 0.0376 3 C3 -0.9794 -1.1803 0.2118 C.ar 1 ****1 -0.0401 4 C4 0.2069 -0.4479 0.1075 C.ar 1 ****1 0.0046 5 C5 0.1334 0.9562 0.1704 C.ar 1 ****1 0.0449 6 C6 -1.1055 1.5792 0.3750 C.ar 1 ****1 -0.0389 7 C7 1.5062 -1.1493 -0.1022 C.2 1 ****1 -0.0109 8 C8 2.6198 -0.3960 -0.0027 C.2 1 ****1 -0.0523 9 C9 2.6066 1.0605 0.3750 C.3 1 ****1 0.0589 10 N1 1.3349 1.6873 0.0600 N.am 1 ****1 -0.2614 11 C10 3.5807 1.9156 -0.4324 C.3 1 ****1 -0.0194 12 C11 2.9792 3.3149 -0.3261 C.3 1 ****1 0.0267 13 C12 1.4955 3.0346 -0.2470 C.2 1 ****1 0.2206 14 O1 0.6310 3.8924 -0.4421 O.2 1 ****1 -0.2752 15 C13 2.8955 1.1716 1.8858 C.3 1 ****1 -0.0395 16 C14 1.7165 -2.6027 -0.3280 C.ar 1 ****1 -0.0174 17 C15 1.8357 -3.4788 0.7640 C.ar 1 ****1 -0.0526 18 C16 2.1028 -4.8396 0.5647 C.ar 1 ****1 -0.0428 19 C17 2.2212 -5.3395 -0.7295 C.ar 1 ****1 0.0410 20 C18 2.0868 -4.4878 -1.8242 C.ar 1 ****1 -0.0428 21 C19 1.8486 -3.1211 -1.6240 C.ar 1 ****1 -0.0526 22 C20 -3.4934 -1.3982 0.3378 C.2 1 ****1 0.2470 23 N2 -3.6251 -2.5341 -0.4953 N.am 1 ****1 -0.2874 24 O2 -4.3775 -1.0569 1.1231 O.2 1 ****1 -0.2700 25 Cl1 2.5270 -7.0150 -0.9776 Cl 1 ****1 -0.0835 26 C21 -2.6101 -2.9695 -1.4579 C.3 1 ****1 0.0552 27 C22 -3.1030 -3.9419 -2.5326 C.3 1 ****1 -0.0159 28 N3 -3.8074 -5.1125 -1.9874 N.4 1 ****1 0.2353 29 C23 -4.9282 -4.6286 -1.1566 C.3 1 ****1 -0.0159 30 C24 -4.5866 -3.5674 -0.0785 C.3 1 ****1 0.0552 31 C25 -2.9184 -6.0101 -1.2488 C.3 1 ****1 -0.0430 32 H -3.1796 1.2814 0.6880 H 1 ****1 0.0626 33 H -0.9266 -2.2110 0.2153 H 1 ****1 0.0632 34 H -1.1548 2.6075 0.4474 H 1 ****1 0.0636 35 H 3.5300 -0.8422 -0.1959 H 1 ****1 0.0599 36 H 3.6232 1.5917 -1.4513 H 1 ****1 0.0294 37 H 4.5872 1.8609 -0.0735 H 1 ****1 0.0294 38 H 3.2152 3.9027 -1.1885 H 1 ****1 0.0359 39 H 3.3504 3.8741 0.5072 H 1 ****1 0.0359 40 H 2.2005 0.5644 2.4273 H 1 ****1 0.0254 41 H 2.7942 2.1912 2.1942 H 1 ****1 0.0254 42 H 3.8920 0.8363 2.0840 H 1 ****1 0.0254 43 H 1.7252 -3.1158 1.7237 H 1 ****1 0.0624 44 H 2.2116 -5.4697 1.3748 H 1 ****1 0.0632 45 H 2.1627 -4.8634 -2.7824 H 1 ****1 0.0632 46 H 1.7697 -2.4910 -2.4375 H 1 ****1 0.0624 47 H -1.8229 -3.4488 -0.9144 H 1 ****1 0.0517 48 H -2.2971 -2.0880 -1.9773 H 1 ****1 0.0517 49 H -2.2577 -4.2855 -3.0916 H 1 ****1 0.0830 50 H -3.8032 -3.4090 -3.1414 H 1 ****1 0.0830 51 H -4.1691 -5.6759 -2.7570 H 1 ****1 0.2032 52 H -5.3503 -5.4751 -0.6564 H 1 ****1 0.0830 53 H -5.5911 -4.1361 -1.8369 H 1 ****1 0.0830 54 H -4.1777 -4.0768 0.7689 H 1 ****1 0.0517 55 H -5.5013 -3.0531 0.1305 H 1 ****1 0.0517 56 H -2.4948 -5.4874 -0.4168 H 1 ****1 0.0778 57 H -2.1348 -6.3470 -1.8948 H 1 ****1 0.0778 58 H -3.4756 -6.8522 -0.8948 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 31 1 34 29 30 1 35 30 23 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 31 58 1 @MOLECULE DC-LH-0000773 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2501 0.7052 0.2090 C.ar 1 ****1 -0.0478 2 C2 -2.1289 -0.6784 0.3638 C.ar 1 ****1 0.0376 3 C3 -0.8529 -1.2399 0.4548 C.ar 1 ****1 -0.0401 4 C4 0.2951 -0.4671 0.2514 C.ar 1 ****1 0.0046 5 C5 0.1702 0.9317 0.1458 C.ar 1 ****1 0.0449 6 C6 -1.1056 1.5074 0.1248 C.ar 1 ****1 -0.0389 7 C7 1.6099 -1.1277 0.0391 C.2 1 ****1 -0.0109 8 C8 2.7038 -0.3435 0.0740 C.2 1 ****1 -0.0523 9 C9 2.6434 1.1217 0.4076 C.3 1 ****1 0.0589 10 N1 1.3541 1.6957 0.0570 N.am 1 ****1 -0.2614 11 C10 3.5956 1.9824 -0.4210 C.3 1 ****1 -0.0194 12 C11 2.9484 3.3637 -0.3618 C.3 1 ****1 0.0267 13 C12 1.4693 3.0462 -0.2911 C.2 1 ****1 0.2206 14 O1 0.5975 3.8621 -0.5148 O.2 1 ****1 -0.2752 15 C13 2.9304 1.2791 1.9148 C.3 1 ****1 -0.0395 16 C14 1.8222 -2.5667 -0.2219 C.ar 1 ****1 -0.0174 17 C15 1.8456 -3.0664 -1.5316 C.ar 1 ****1 -0.0526 18 C16 2.0294 -4.4344 -1.7598 C.ar 1 ****1 -0.0428 19 C17 2.1879 -5.3022 -0.6802 C.ar 1 ****1 0.0410 20 C18 2.1683 -4.8154 0.6252 C.ar 1 ****1 -0.0428 21 C19 1.9889 -3.4491 0.8537 C.ar 1 ****1 -0.0526 22 C20 -3.3576 -1.5158 0.4829 C.2 1 ****1 0.2470 23 N2 -3.3487 -2.8455 0.0366 N.am 1 ****1 -0.2874 24 O2 -4.3481 -1.0026 1.0025 O.2 1 ****1 -0.2700 25 Cl1 2.4066 -6.9853 -0.9594 Cl 1 ****1 -0.0835 26 C21 -4.5849 -3.6166 0.2299 C.3 1 ****1 0.0552 27 C22 -4.3408 -5.1393 0.2015 C.3 1 ****1 -0.0174 28 N3 -3.5732 -5.5855 -0.9785 N.4 1 ****1 0.2292 29 C23 -2.3011 -4.8462 -1.0165 C.3 1 ****1 -0.0174 30 C24 -2.5213 -3.3271 -1.0815 C.3 1 ****1 0.0552 31 H -3.1860 1.1370 0.1567 H 1 ****1 0.0626 32 H -0.7555 -2.2432 0.6761 H 1 ****1 0.0632 33 H -1.2034 2.5317 0.0465 H 1 ****1 0.0636 34 H 3.6217 -0.7654 -0.1368 H 1 ****1 0.0599 35 H 3.6555 1.6285 -1.4290 H 1 ****1 0.0294 36 H 4.6009 1.9715 -0.0549 H 1 ****1 0.0294 37 H 3.1776 3.9334 -1.2381 H 1 ****1 0.0359 38 H 3.2919 3.9546 0.4614 H 1 ****1 0.0359 39 H 2.2522 0.6679 2.4727 H 1 ****1 0.0254 40 H 2.8025 2.3032 2.1971 H 1 ****1 0.0254 41 H 3.9357 0.9754 2.1200 H 1 ****1 0.0254 42 H 1.7269 -2.4232 -2.3298 H 1 ****1 0.0624 43 H 2.0476 -4.8001 -2.7246 H 1 ****1 0.0632 44 H 2.2860 -5.4622 1.4207 H 1 ****1 0.0632 45 H 1.9790 -3.0876 1.8203 H 1 ****1 0.0624 46 H -5.2723 -3.3645 -0.5504 H 1 ****1 0.0517 47 H -4.9763 -3.3677 1.1941 H 1 ****1 0.0517 48 H -5.2889 -5.6352 0.1974 H 1 ****1 0.0829 49 H -3.7618 -5.3838 1.0674 H 1 ****1 0.0829 50 H -4.1063 -5.3963 -1.8272 H 1 ****1 0.2015 51 H -3.3928 -6.5876 -0.9189 H 1 ****1 0.2015 52 H -1.7489 -5.1527 -1.8803 H 1 ****1 0.0829 53 H -1.7644 -5.0647 -0.1171 H 1 ****1 0.0829 54 H -3.0103 -3.0873 -2.0025 H 1 ****1 0.0517 55 H -1.5657 -2.8499 -1.0172 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 23 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 @MOLECULE DC-LH-0000774 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2176 0.8118 0.0508 C.ar 1 ****1 -0.0478 2 C2 -2.1343 -0.5824 0.0199 C.ar 1 ****1 0.0376 3 C3 -0.8747 -1.1913 0.0394 C.ar 1 ****1 -0.0401 4 C4 0.3017 -0.4292 -0.0134 C.ar 1 ****1 0.0046 5 C5 0.2085 0.9785 0.0294 C.ar 1 ****1 0.0449 6 C6 -1.0527 1.5857 0.0639 C.ar 1 ****1 -0.0389 7 C7 1.6188 -1.0963 -0.2003 C.2 1 ****1 -0.0109 8 C8 2.7220 -0.3345 -0.0711 C.2 1 ****1 -0.0523 9 C9 2.6810 1.1111 0.3403 C.3 1 ****1 0.0589 10 N1 1.4054 1.7283 0.0236 N.am 1 ****1 -0.2614 11 C10 3.6526 2.0028 -0.4317 C.3 1 ****1 -0.0194 12 C11 3.0322 3.3903 -0.2882 C.3 1 ****1 0.0267 13 C12 1.5463 3.0981 -0.2351 C.2 1 ****1 0.2206 14 O1 0.6923 3.9434 -0.4078 O.2 1 ****1 -0.2752 15 C13 2.9627 1.1774 1.8555 C.3 1 ****1 -0.0395 16 C14 1.8306 -2.5304 -0.4923 C.ar 1 ****1 -0.0174 17 C15 1.9178 -2.9892 -1.8133 C.ar 1 ****1 -0.0526 18 C16 2.0755 -4.3542 -2.0758 C.ar 1 ****1 -0.0428 19 C17 2.1498 -5.2604 -1.0188 C.ar 1 ****1 0.0410 20 C18 2.0825 -4.8137 0.2991 C.ar 1 ****1 -0.0428 21 C19 1.9264 -3.4500 0.5621 C.ar 1 ****1 -0.0526 22 C20 -3.3919 -1.3851 0.0382 C.2 1 ****1 0.2466 23 N2 -3.4481 -2.6272 -0.6323 N.am 1 ****1 -0.2975 24 O2 -4.3454 -0.9296 0.6695 O.2 1 ****1 -0.2700 25 Cl1 2.3142 -6.9420 -1.3433 Cl 1 ****1 -0.0835 26 C21 -4.7367 -3.3210 -0.5375 C.3 1 ****1 0.0157 27 C22 -4.6546 -4.7950 -0.9331 C.3 1 ****1 -0.0242 28 C23 -3.9785 -4.9878 -2.2882 C.3 1 ****1 0.0593 29 C24 -2.6223 -4.2871 -2.2981 C.3 1 ****1 -0.0242 30 C25 -2.7182 -2.8217 -1.8892 C.3 1 ****1 0.0157 31 C26 -4.8718 -4.5009 -3.4190 C.2 1 ****1 0.3100 32 O3 -5.6770 -5.5088 -3.8452 O.3 1 ****1 -0.4677 33 O4 -4.8770 -3.3631 -3.8681 O.2 1 ****1 -0.2505 34 C27 -6.5853 -5.1498 -4.8898 C.3 1 ****1 0.0817 35 H -3.1412 1.2720 0.0641 H 1 ****1 0.0626 36 H -0.8099 -2.2198 0.0936 H 1 ****1 0.0632 37 H -1.1235 2.6147 0.0994 H 1 ****1 0.0636 38 H 3.6403 -0.7641 -0.2639 H 1 ****1 0.0599 39 H 3.7086 1.7110 -1.4596 H 1 ****1 0.0294 40 H 4.6564 1.9495 -0.0652 H 1 ****1 0.0294 41 H 3.2727 4.0074 -1.1286 H 1 ****1 0.0359 42 H 3.3871 3.9232 0.5691 H 1 ****1 0.0359 43 H 2.2717 0.5465 2.3746 H 1 ****1 0.0254 44 H 2.8499 2.1857 2.1954 H 1 ****1 0.0254 45 H 3.9618 0.8460 2.0474 H 1 ****1 0.0254 46 H 1.8655 -2.3179 -2.5954 H 1 ****1 0.0624 47 H 2.1368 -4.6898 -3.0498 H 1 ****1 0.0632 48 H 2.1478 -5.4872 1.0783 H 1 ****1 0.0632 49 H 1.8812 -3.1178 1.5381 H 1 ****1 0.0624 50 H -5.4347 -2.8329 -1.1852 H 1 ****1 0.0465 51 H -5.0454 -3.2821 0.4863 H 1 ****1 0.0465 52 H -5.6458 -5.1952 -0.9818 H 1 ****1 0.0288 53 H -4.0676 -5.3023 -0.1962 H 1 ****1 0.0288 54 H -3.8149 -6.0332 -2.4471 H 1 ****1 0.0414 55 H -2.2154 -4.3415 -3.2862 H 1 ****1 0.0288 56 H -1.9957 -4.7825 -1.5862 H 1 ****1 0.0288 57 H -3.2228 -2.2832 -2.6640 H 1 ****1 0.0465 58 H -1.7209 -2.4637 -1.7403 H 1 ****1 0.0465 59 H -7.1744 -6.0016 -5.1585 H 1 ****1 0.0661 60 H -6.0332 -4.8145 -5.7428 H 1 ****1 0.0661 61 H -7.2278 -4.3647 -4.5496 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 31 1 34 29 30 1 35 30 23 1 36 31 32 1 37 31 33 2 38 32 34 1 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 34 59 1 64 34 60 1 65 34 61 1 @MOLECULE DC-LH-0000775 53 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2101 0.7402 0.0583 C.ar 1 ****1 -0.0478 2 C2 -2.1056 -0.6391 0.2756 C.ar 1 ****1 0.0376 3 C3 -0.8396 -1.1969 0.4592 C.ar 1 ****1 -0.0401 4 C4 0.3179 -0.4295 0.2650 C.ar 1 ****1 0.0046 5 C5 0.2096 0.9672 0.0947 C.ar 1 ****1 0.0449 6 C6 -1.0614 1.5420 -0.0101 C.ar 1 ****1 -0.0389 7 C7 1.6342 -1.1009 0.1058 C.2 1 ****1 -0.0109 8 C8 2.7317 -0.3220 0.1550 C.2 1 ****1 -0.0523 9 C9 2.6734 1.1518 0.4441 C.3 1 ****1 0.0589 10 N1 1.4038 1.7254 0.0246 N.am 1 ****1 -0.2614 11 C10 3.6673 1.9766 -0.3727 C.3 1 ****1 -0.0194 12 C11 3.0386 3.3665 -0.3716 C.3 1 ****1 0.0267 13 C12 1.5546 3.0635 -0.3474 C.2 1 ****1 0.2206 14 O1 0.6942 3.8930 -0.6200 O.2 1 ****1 -0.2752 15 C13 2.9052 1.3524 1.9555 C.3 1 ****1 -0.0395 16 C14 1.8521 -2.5415 -0.1414 C.ar 1 ****1 -0.0174 17 C15 1.9898 -3.0371 -1.4465 C.ar 1 ****1 -0.0526 18 C16 2.2352 -4.3976 -1.6615 C.ar 1 ****1 -0.0428 19 C17 2.3359 -5.2634 -0.5738 C.ar 1 ****1 0.0410 20 C18 2.1839 -4.7840 0.7257 C.ar 1 ****1 -0.0428 21 C19 1.9450 -3.4248 0.9415 C.ar 1 ****1 -0.0526 22 C20 -3.3487 -1.4650 0.3466 C.2 1 ****1 0.2467 23 N2 -3.3472 -2.8139 -0.0590 N.am 1 ****1 -0.2960 24 O2 -4.3569 -0.9180 0.7942 O.2 1 ****1 -0.2700 25 Cl1 2.6590 -6.9326 -0.8340 Cl 1 ****1 -0.0835 26 C21 -4.6136 -3.5483 0.0991 C.3 1 ****1 0.0240 27 C22 -4.4639 -5.0534 0.3577 C.3 1 ****1 0.0096 28 S1 -3.4143 -5.9158 -0.8562 S.3 1 ****1 -0.1577 29 C23 -1.9986 -4.7770 -0.7867 C.3 1 ****1 0.0096 30 C24 -2.4560 -3.3536 -1.1018 C.3 1 ****1 0.0240 31 H -3.1414 1.1709 -0.0525 H 1 ****1 0.0626 32 H -0.7543 -2.1859 0.7412 H 1 ****1 0.0632 33 H -1.1543 2.5617 -0.1386 H 1 ****1 0.0636 34 H 3.6528 -0.7560 -0.0132 H 1 ****1 0.0599 35 H 3.7571 1.5954 -1.3684 H 1 ****1 0.0294 36 H 4.6592 1.9611 0.0282 H 1 ****1 0.0294 37 H 3.3065 3.9114 -1.2527 H 1 ****1 0.0359 38 H 3.3600 3.9762 0.4469 H 1 ****1 0.0359 39 H 2.1990 0.7662 2.5055 H 1 ****1 0.0254 40 H 2.7792 2.3861 2.2015 H 1 ****1 0.0254 41 H 3.8983 1.0442 2.2080 H 1 ****1 0.0254 42 H 1.9099 -2.3957 -2.2510 H 1 ****1 0.0624 43 H 2.3414 -4.7589 -2.6223 H 1 ****1 0.0632 44 H 2.2476 -5.4316 1.5267 H 1 ****1 0.0632 45 H 1.8364 -3.0694 1.9043 H 1 ****1 0.0624 46 H -5.1850 -3.4209 -0.7966 H 1 ****1 0.0473 47 H -5.0879 -3.1419 0.9678 H 1 ****1 0.0473 48 H -5.4375 -5.4967 0.3351 H 1 ****1 0.0392 49 H -3.9846 -5.1569 1.3087 H 1 ****1 0.0392 50 H -1.2647 -5.0801 -1.5040 H 1 ****1 0.0392 51 H -1.5771 -4.8007 0.1965 H 1 ****1 0.0392 52 H -2.9798 -3.3581 -2.0348 H 1 ****1 0.0473 53 H -1.5871 -2.7309 -1.1472 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 23 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 @MOLECULE DC-LH-0000776 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0811 0.4982 1.1058 C.ar 1 ****1 -0.0478 2 C2 -2.0636 -0.8433 0.7254 C.ar 1 ****1 0.0374 3 C3 -0.8454 -1.4690 0.4269 C.ar 1 ****1 -0.0401 4 C4 0.3508 -0.7383 0.4120 C.ar 1 ****1 0.0046 5 C5 0.3062 0.6433 0.6898 C.ar 1 ****1 0.0449 6 C6 -0.9009 1.2417 1.0729 C.ar 1 ****1 -0.0389 7 C7 1.6228 -1.3911 0.0117 C.2 1 ****1 -0.0109 8 C8 2.7437 -0.6442 0.0381 C.2 1 ****1 -0.0523 9 C9 2.7937 0.7850 0.5050 C.3 1 ****1 0.0589 10 N1 1.4819 1.4016 0.5109 N.am 1 ****1 -0.2614 11 C10 3.5731 1.6992 -0.4405 C.3 1 ****1 -0.0194 12 C11 2.9748 3.0772 -0.1724 C.3 1 ****1 0.0267 13 C12 1.5450 2.7611 0.1956 C.2 1 ****1 0.2206 14 O1 0.6433 3.5895 0.1678 O.2 1 ****1 -0.2752 15 C13 3.3998 0.8154 1.9206 C.3 1 ****1 -0.0395 16 C14 1.7951 -2.8116 -0.3569 C.ar 1 ****1 -0.0174 17 C15 2.0510 -3.7647 0.6400 C.ar 1 ****1 -0.0526 18 C16 2.2385 -5.1073 0.3017 C.ar 1 ****1 -0.0428 19 C17 2.1685 -5.4995 -1.0335 C.ar 1 ****1 0.0410 20 C18 1.9062 -4.5624 -2.0321 C.ar 1 ****1 -0.0428 21 C19 1.7197 -3.2183 -1.6947 C.ar 1 ****1 -0.0526 22 C20 -3.3514 -1.5766 0.6049 C.2 1 ****1 0.2445 23 O2 -4.3255 -1.2576 1.2766 O.2 1 ****1 -0.2702 24 Cl1 2.4127 -7.1505 -1.4518 Cl 1 ****1 -0.0835 25 N2 -3.3757 -2.5795 -0.3356 N.am 1 ****1 -0.3008 26 C21 -4.5863 -3.3334 -0.6033 C.3 1 ****1 0.1093 27 C22 -4.3146 -4.3715 -1.6797 C.2 1 ****1 0.3242 28 O3 -5.1796 -5.4133 -1.5597 O.3 1 ****1 -0.4668 29 O4 -3.4494 -4.2526 -2.5416 O.2 1 ****1 -0.2491 30 C23 -5.0478 -6.4611 -2.5242 C.3 1 ****1 0.0817 31 H -2.9631 0.9391 1.4104 H 1 ****1 0.0626 32 H -0.8290 -2.4790 0.2156 H 1 ****1 0.0632 33 H -0.9175 2.2403 1.3328 H 1 ****1 0.0636 34 H 3.6229 -1.0796 -0.2818 H 1 ****1 0.0599 35 H 3.4267 1.4098 -1.4602 H 1 ****1 0.0294 36 H 4.6302 1.6639 -0.2788 H 1 ****1 0.0294 37 H 3.0198 3.6926 -1.0465 H 1 ****1 0.0359 38 H 3.4950 3.6222 0.5873 H 1 ****1 0.0359 39 H 2.8386 0.1693 2.5629 H 1 ****1 0.0254 40 H 3.3657 1.8146 2.3018 H 1 ****1 0.0254 41 H 4.4162 0.4834 1.8806 H 1 ****1 0.0254 42 H 2.1012 -3.4727 1.6286 H 1 ****1 0.0624 43 H 2.4280 -5.8056 1.0376 H 1 ****1 0.0632 44 H 1.8499 -4.8603 -3.0186 H 1 ****1 0.0632 45 H 1.5260 -2.5243 -2.4335 H 1 ****1 0.0624 46 H -2.5553 -2.7903 -0.8374 H 1 ****1 0.1496 47 H -5.3540 -2.6670 -0.9372 H 1 ****1 0.0577 48 H -4.9031 -3.8256 0.2924 H 1 ****1 0.0577 49 H -5.7770 -7.2194 -2.3289 H 1 ****1 0.0661 50 H -4.0671 -6.8842 -2.4595 H 1 ****1 0.0661 51 H -5.2006 -6.0636 -3.5058 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 27 29 2 33 28 30 1 34 1 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 15 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 20 44 1 48 21 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 30 49 1 53 30 50 1 54 30 51 1 @MOLECULE DC-LH-0000777 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3452 0.9031 0.1846 C.ar 1 ****1 -0.0460 2 C2 -2.3187 -0.4929 0.1670 C.ar 1 ****1 0.0597 3 C3 -1.0851 -1.1596 0.1037 C.ar 1 ****1 -0.0383 4 C4 0.1207 -0.4490 0.0706 C.ar 1 ****1 0.0047 5 C5 0.0841 0.9602 0.1083 C.ar 1 ****1 0.0449 6 C6 -1.1491 1.6235 0.1486 C.ar 1 ****1 -0.0389 7 C7 1.4107 -1.1690 -0.0886 C.2 1 ****1 -0.0109 8 C8 2.5418 -0.4516 0.0534 C.2 1 ****1 -0.0523 9 C9 2.5584 1.0059 0.4210 C.3 1 ****1 0.0589 10 N1 1.3085 1.6603 0.0779 N.am 1 ****1 -0.2614 11 C10 3.5647 1.8261 -0.3850 C.3 1 ****1 -0.0194 12 C11 2.9963 3.2407 -0.3100 C.3 1 ****1 0.0267 13 C12 1.5043 3.0036 -0.2524 C.2 1 ****1 0.2206 14 O1 0.6774 3.8722 -0.4808 O.2 1 ****1 -0.2752 15 C13 2.8412 1.1248 1.9321 C.3 1 ****1 -0.0395 16 C14 1.5774 -2.6075 -0.3817 C.ar 1 ****1 -0.0173 17 C15 1.6637 -3.0521 -1.7089 C.ar 1 ****1 -0.0513 18 C16 1.8300 -4.4112 -1.9842 C.ar 1 ****1 -0.0259 19 C17 1.9078 -5.3196 -0.9345 C.ar 1 ****1 0.1234 20 C18 1.8233 -4.8962 0.3871 C.ar 1 ****1 -0.0259 21 C19 1.6594 -3.5377 0.6658 C.ar 1 ****1 -0.0513 22 C20 -3.6019 -1.2468 0.2118 C.2 1 ****1 0.3389 23 O2 -3.3288 -2.5712 0.2277 O.3 1 ****1 -0.4645 24 O3 -4.7101 -0.7302 0.2430 O.2 1 ****1 -0.2450 25 C21 -4.4602 -3.4338 0.3079 C.3 1 ****1 0.0820 26 F1 2.0674 -6.6226 -1.2002 F 1 ****1 -0.2055 27 H -3.2476 1.4021 0.2241 H 1 ****1 0.0626 28 H -1.0667 -2.1912 0.0813 H 1 ****1 0.0632 29 H -1.1741 2.6552 0.1516 H 1 ****1 0.0637 30 H 3.4448 -0.9278 -0.0981 H 1 ****1 0.0599 31 H 3.6146 1.4853 -1.3980 H 1 ****1 0.0294 32 H 4.5639 1.7536 -0.0092 H 1 ****1 0.0294 33 H 3.2624 3.8088 -1.1768 H 1 ****1 0.0359 34 H 3.3672 3.8011 0.5226 H 1 ****1 0.0359 35 H 2.1259 0.5436 2.4756 H 1 ****1 0.0254 36 H 2.7674 2.1501 2.2291 H 1 ****1 0.0254 37 H 3.8266 0.7632 2.1401 H 1 ****1 0.0254 38 H 1.6041 -2.3734 -2.4841 H 1 ****1 0.0624 39 H 1.8946 -4.7392 -2.9606 H 1 ****1 0.0646 40 H 1.8813 -5.5812 1.1568 H 1 ****1 0.0646 41 H 1.5984 -3.2169 1.6448 H 1 ****1 0.0624 42 H -4.1324 -4.4524 0.3138 H 1 ****1 0.0661 43 H -5.0954 -3.2685 -0.5372 H 1 ****1 0.0661 44 H -5.0023 -3.2283 1.2072 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 26 1 25 20 21 ar 26 21 16 ar 27 22 23 1 28 22 24 2 29 23 25 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 25 42 1 46 25 43 1 47 25 44 1 @MOLECULE DC-LH-0000778 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4983 0.9342 0.2219 C.ar 1 ****1 -0.0511 2 C2 -2.5260 -0.4605 0.2909 C.ar 1 ****1 -0.0020 3 C3 -1.3259 -1.1812 0.2369 C.ar 1 ****1 -0.0434 4 C4 -0.0930 -0.5148 0.1388 C.ar 1 ****1 0.0045 5 C5 -0.0734 0.8975 0.1053 C.ar 1 ****1 0.0449 6 C6 -1.2785 1.6077 0.1225 C.ar 1 ****1 -0.0390 7 C7 1.1745 -1.2775 -0.0127 C.2 1 ****1 -0.0109 8 C8 2.3310 -0.5983 0.1192 C.2 1 ****1 -0.0523 9 C9 2.3955 0.8675 0.4455 C.3 1 ****1 0.0589 10 N1 1.1783 1.5496 0.0423 N.am 1 ****1 -0.2614 11 C10 3.4547 1.6195 -0.3605 C.3 1 ****1 -0.0194 12 C11 2.9315 3.0528 -0.3716 C.3 1 ****1 0.0267 13 C12 1.4302 2.8678 -0.3461 C.2 1 ****1 0.2206 14 O1 0.6394 3.7511 -0.6377 O.2 1 ****1 -0.2752 15 C13 2.6431 1.0327 1.9583 C.3 1 ****1 -0.0395 16 C14 1.2877 -2.7175 -0.3133 C.ar 1 ****1 -0.0173 17 C15 1.3445 -3.1536 -1.6452 C.ar 1 ****1 -0.0513 18 C16 1.4410 -4.5161 -1.9329 C.ar 1 ****1 -0.0259 19 C17 1.4800 -5.4353 -0.8905 C.ar 1 ****1 0.1234 20 C18 1.4303 -5.0188 0.4353 C.ar 1 ****1 -0.0259 21 C19 1.3372 -3.6567 0.7266 C.ar 1 ****1 -0.0513 22 C20 -3.7976 -1.2133 0.4178 C.2 1 ****1 0.0717 23 O2 -4.8769 -0.4111 0.4411 O.co2 1 ****1 -0.5446 24 O3 -3.9056 -2.4216 0.5022 O.co2 1 ****1 -0.5446 25 F1 1.5666 -6.7428 -1.1677 F 1 ****1 -0.2055 26 H -3.3810 1.4683 0.2445 H 1 ****1 0.0625 27 H -1.3477 -2.2124 0.2696 H 1 ****1 0.0631 28 H -1.2663 2.6378 0.0612 H 1 ****1 0.0636 29 H 3.2174 -1.1107 -0.0105 H 1 ****1 0.0599 30 H 3.5286 1.2303 -1.3545 H 1 ****1 0.0294 31 H 4.4370 1.5346 0.0551 H 1 ****1 0.0294 32 H 3.2404 3.5680 -1.2571 H 1 ****1 0.0359 33 H 3.2975 3.6415 0.4435 H 1 ****1 0.0359 34 H 1.8920 0.4996 2.5029 H 1 ****1 0.0254 35 H 2.6011 2.0705 2.2153 H 1 ****1 0.0254 36 H 3.6081 0.6426 2.2064 H 1 ****1 0.0254 37 H 1.3149 -2.4658 -2.4140 H 1 ****1 0.0624 38 H 1.4831 -4.8389 -2.9122 H 1 ****1 0.0646 39 H 1.4621 -5.7122 1.1990 H 1 ****1 0.0646 40 H 1.3048 -3.3407 1.7085 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 ar 28 22 24 ar 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 20 39 1 43 21 40 1 @MOLECULE DC-LH-0000779 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4151 0.8263 0.1774 C.ar 1 ****1 -0.0478 2 C2 -2.3824 -0.5696 0.1923 C.ar 1 ****1 0.0372 3 C3 -1.1510 -1.2364 0.1581 C.ar 1 ****1 -0.0401 4 C4 0.0540 -0.5170 0.1011 C.ar 1 ****1 0.0046 5 C5 0.0128 0.8950 0.1000 C.ar 1 ****1 0.0449 6 C6 -1.2227 1.5524 0.1232 C.ar 1 ****1 -0.0389 7 C7 1.3538 -1.2227 -0.0442 C.2 1 ****1 -0.0109 8 C8 2.4795 -0.4950 0.0941 C.2 1 ****1 -0.0523 9 C9 2.4849 0.9685 0.4328 C.3 1 ****1 0.0589 10 N1 1.2343 1.6042 0.0579 N.am 1 ****1 -0.2614 11 C10 3.4985 1.7732 -0.3812 C.3 1 ****1 -0.0194 12 C11 2.9181 3.1844 -0.3610 C.3 1 ****1 0.0267 13 C12 1.4259 2.9377 -0.3153 C.2 1 ****1 0.2206 14 O1 0.5953 3.7898 -0.5859 O.2 1 ****1 -0.2752 15 C13 2.7529 1.1260 1.9428 C.3 1 ****1 -0.0395 16 C14 1.5381 -2.6561 -0.3413 C.ar 1 ****1 -0.0173 17 C15 1.6125 -3.0928 -1.6719 C.ar 1 ****1 -0.0513 18 C16 1.8034 -4.4462 -1.9553 C.ar 1 ****1 -0.0259 19 C17 1.9179 -5.3559 -0.9100 C.ar 1 ****1 0.1234 20 C18 1.8455 -4.9392 0.4146 C.ar 1 ****1 -0.0259 21 C19 1.6569 -3.5861 0.7016 C.ar 1 ****1 -0.0513 22 C20 -3.6257 -1.3800 0.2619 C.2 1 ****1 0.2416 23 N2 -4.7647 -0.8267 -0.2530 N.am 1 ****1 -0.3253 24 O2 -3.6292 -2.5104 0.7312 O.2 1 ****1 -0.2704 25 F1 2.1037 -6.6538 -1.1836 F 1 ****1 -0.2055 26 H -3.3200 1.3217 0.2064 H 1 ****1 0.0626 27 H -1.1289 -2.2680 0.1751 H 1 ****1 0.0632 28 H -1.2532 2.5837 0.1000 H 1 ****1 0.0636 29 H 3.3866 -0.9685 -0.0399 H 1 ****1 0.0599 30 H 3.5690 1.4014 -1.3820 H 1 ****1 0.0294 31 H 4.4912 1.7215 0.0147 H 1 ****1 0.0294 32 H 3.1917 3.7254 -1.2427 H 1 ****1 0.0359 33 H 3.2733 3.7749 0.4575 H 1 ****1 0.0359 34 H 2.0343 0.5562 2.4939 H 1 ****1 0.0254 35 H 2.6733 2.1581 2.2135 H 1 ****1 0.0254 36 H 3.7374 0.7729 2.1690 H 1 ****1 0.0254 37 H 1.5261 -2.4123 -2.4430 H 1 ****1 0.0624 38 H 1.8590 -4.7694 -2.9338 H 1 ****1 0.0646 39 H 1.9306 -5.6257 1.1805 H 1 ****1 0.0646 40 H 1.6048 -3.2698 1.6825 H 1 ****1 0.0624 41 H -4.7443 0.0839 -0.6266 H 1 ****1 0.1453 42 H -5.6055 -1.3389 -0.2503 H 1 ****1 0.1453 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 23 41 1 45 23 42 1 @MOLECULE DC-LH-0000780 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3669 0.9332 0.1216 C.ar 1 ****1 -0.0478 2 C2 -2.3587 -0.4597 0.0180 C.ar 1 ****1 0.0374 3 C3 -1.1362 -1.1406 -0.0588 C.ar 1 ****1 -0.0401 4 C4 0.0820 -0.4399 -0.0412 C.ar 1 ****1 0.0046 5 C5 0.0625 0.9699 0.0627 C.ar 1 ****1 0.0449 6 C6 -1.1627 1.6413 0.1322 C.ar 1 ****1 -0.0389 7 C7 1.3731 -1.1565 -0.2092 C.2 1 ****1 -0.0109 8 C8 2.5085 -0.4553 -0.0224 C.2 1 ****1 -0.0523 9 C9 2.5362 0.9855 0.4015 C.3 1 ****1 0.0589 10 N1 1.2942 1.6611 0.0777 N.am 1 ****1 -0.2614 11 C10 3.5573 1.8250 -0.3659 C.3 1 ****1 -0.0194 12 C11 3.0013 3.2399 -0.2462 C.3 1 ****1 0.0267 13 C12 1.5057 3.0147 -0.2059 C.2 1 ****1 0.2206 14 O1 0.6867 3.8975 -0.4135 O.2 1 ****1 -0.2752 15 C13 2.8159 1.0438 1.9174 C.3 1 ****1 -0.0395 16 C14 1.5407 -2.5841 -0.5427 C.ar 1 ****1 -0.0173 17 C15 1.6446 -2.9914 -1.8801 C.ar 1 ****1 -0.0513 18 C16 1.8195 -4.3419 -2.1882 C.ar 1 ****1 -0.0259 19 C17 1.8897 -5.2770 -1.1612 C.ar 1 ****1 0.1234 20 C18 1.7882 -4.8892 0.1699 C.ar 1 ****1 -0.0259 21 C19 1.6147 -3.5399 0.4815 C.ar 1 ****1 -0.0513 22 C20 -3.6195 -1.2533 0.0218 C.2 1 ****1 0.2439 23 N2 -4.7463 -0.6176 -0.4592 N.am 1 ****1 -0.3144 24 O2 -3.6141 -2.4135 0.4168 O.2 1 ****1 -0.2702 25 F1 2.0605 -6.5716 -1.4592 F 1 ****1 -0.2055 26 C21 -6.0033 -1.3165 -0.5518 C.3 1 ****1 0.0004 27 H -3.2634 1.4397 0.1904 H 1 ****1 0.0626 28 H -1.1304 -2.1702 -0.1293 H 1 ****1 0.0632 29 H -1.1772 2.6714 0.1919 H 1 ****1 0.0636 30 H 3.4089 -0.9347 -0.1791 H 1 ****1 0.0599 31 H 3.6137 1.5198 -1.3899 H 1 ****1 0.0294 32 H 4.5522 1.7302 0.0164 H 1 ****1 0.0294 33 H 3.2782 3.8348 -1.0914 H 1 ****1 0.0359 34 H 3.3717 3.7680 0.6075 H 1 ****1 0.0359 35 H 2.0921 0.4511 2.4367 H 1 ****1 0.0254 36 H 2.7535 2.0579 2.2529 H 1 ****1 0.0254 37 H 3.7962 0.6628 2.1142 H 1 ****1 0.0254 38 H 1.5917 -2.2925 -2.6375 H 1 ****1 0.0624 39 H 1.8962 -4.6444 -3.1719 H 1 ****1 0.0646 40 H 1.8408 -5.5939 0.9220 H 1 ****1 0.0646 41 H 1.5407 -3.2447 1.4676 H 1 ****1 0.0624 42 H -4.6907 0.3237 -0.7421 H 1 ****1 0.1487 43 H -5.8794 -2.3209 -0.2042 H 1 ****1 0.0426 44 H -6.3300 -1.3294 -1.5706 H 1 ****1 0.0426 45 H -6.7337 -0.8181 0.0508 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @MOLECULE DC-LH-0000781 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0322 1.1969 0.2868 C.ar 1 ****1 -0.0478 2 C2 -2.0787 -0.1919 0.3986 C.ar 1 ****1 0.0376 3 C3 -0.8720 -0.9142 0.2756 C.ar 1 ****1 -0.0401 4 C4 0.3605 -0.2654 0.0860 C.ar 1 ****1 0.0046 5 C5 0.3912 1.1469 0.1031 C.ar 1 ****1 0.0449 6 C6 -0.8073 1.8620 0.1727 C.ar 1 ****1 -0.0389 7 C7 1.6029 -1.0285 -0.2425 C.2 1 ****1 -0.0109 8 C8 2.7699 -0.3559 -0.1488 C.2 1 ****1 -0.0523 9 C9 2.8652 1.0692 0.3314 C.3 1 ****1 0.0589 10 N1 1.6441 1.7962 0.0281 N.am 1 ****1 -0.2614 11 C10 3.9117 1.9036 -0.4099 C.3 1 ****1 -0.0194 12 C11 3.3961 3.3316 -0.2539 C.3 1 ****1 0.0267 13 C12 1.8972 3.1465 -0.2192 C.2 1 ****1 0.2206 14 O1 1.1039 4.0669 -0.3857 O.2 1 ****1 -0.2752 15 C13 3.1490 1.0728 1.8477 C.3 1 ****1 -0.0395 16 C14 1.6818 -2.4277 -0.7340 C.ar 1 ****1 -0.0173 17 C15 1.5749 -2.7055 -2.1075 C.ar 1 ****1 -0.0513 18 C16 1.6702 -4.0207 -2.5787 C.ar 1 ****1 -0.0259 19 C17 1.8852 -5.0580 -1.6802 C.ar 1 ****1 0.1234 20 C18 2.0063 -4.8051 -0.3191 C.ar 1 ****1 -0.0259 21 C19 1.9027 -3.4915 0.1551 C.ar 1 ****1 -0.0513 22 C20 -3.3485 -0.9807 0.5024 C.2 1 ****1 0.2462 23 N2 -4.5124 -0.4798 1.1007 N.am 1 ****1 -0.3036 24 O2 -3.3150 -2.1205 0.0312 O.2 1 ****1 -0.2700 25 F1 1.9811 -6.3164 -2.1312 F 1 ****1 -0.2055 26 C21 -5.6933 -1.3333 1.1043 C.3 1 ****1 0.0031 27 C22 -4.6437 0.7600 1.8506 C.3 1 ****1 0.0031 28 H -2.9100 1.7395 0.2882 H 1 ****1 0.0626 29 H -0.8953 -1.9447 0.3262 H 1 ****1 0.0632 30 H -0.7882 2.8933 0.1395 H 1 ****1 0.0636 31 H 3.6393 -0.8417 -0.4192 H 1 ****1 0.0599 32 H 3.9634 1.6252 -1.4417 H 1 ****1 0.0294 33 H 4.9016 1.7714 -0.0258 H 1 ****1 0.0294 34 H 3.6898 3.9399 -1.0838 H 1 ****1 0.0359 35 H 3.7810 3.8280 0.6123 H 1 ****1 0.0359 36 H 2.4091 0.4856 2.3504 H 1 ****1 0.0254 37 H 3.1165 2.0775 2.2143 H 1 ****1 0.0254 38 H 4.1182 0.6577 2.0302 H 1 ****1 0.0254 39 H 1.4247 -1.9329 -2.7751 H 1 ****1 0.0624 40 H 1.5812 -4.2182 -3.5877 H 1 ****1 0.0646 41 H 2.1719 -5.5822 0.3395 H 1 ****1 0.0646 42 H 1.9894 -3.3039 1.1662 H 1 ****1 0.0624 43 H -5.4982 -2.2145 0.5296 H 1 ****1 0.0428 44 H -6.5178 -0.8031 0.6754 H 1 ****1 0.0428 45 H -5.9311 -1.6089 2.1104 H 1 ****1 0.0428 46 H -3.7300 1.3133 1.7877 H 1 ****1 0.0428 47 H -4.8554 0.5364 2.8753 H 1 ****1 0.0428 48 H -5.4422 1.3422 1.4402 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 23 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 @MOLECULE DC-LH-0000782 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9405 1.1870 0.1093 C.ar 1 ****1 -0.0478 2 C2 -1.9405 -0.2105 0.1619 C.ar 1 ****1 0.0374 3 C3 -0.7289 -0.9055 0.0676 C.ar 1 ****1 -0.0401 4 C4 0.4881 -0.2090 -0.0371 C.ar 1 ****1 0.0046 5 C5 0.4803 1.2059 -0.0338 C.ar 1 ****1 0.0449 6 C6 -0.7381 1.8893 0.0098 C.ar 1 ****1 -0.0389 7 C7 1.7700 -0.9375 -0.2284 C.2 1 ****1 -0.0109 8 C8 2.9132 -0.2381 -0.0834 C.2 1 ****1 -0.0523 9 C9 2.9469 1.2122 0.3054 C.3 1 ****1 0.0589 10 N1 1.7196 1.8856 -0.0773 N.am 1 ****1 -0.2614 11 C10 3.9992 2.0213 -0.4524 C.3 1 ****1 -0.0194 12 C11 3.4481 3.4430 -0.3972 C.3 1 ****1 0.0267 13 C12 1.9490 3.2268 -0.3945 C.2 1 ****1 0.2206 14 O1 1.1400 4.1124 -0.6384 O.2 1 ****1 -0.2752 15 C13 3.1753 1.3123 1.8273 C.3 1 ****1 -0.0395 16 C14 1.9194 -2.3657 -0.5648 C.ar 1 ****1 -0.0173 17 C15 1.9638 -3.3279 0.4542 C.ar 1 ****1 -0.0513 18 C16 2.1318 -4.6764 0.1366 C.ar 1 ****1 -0.0259 19 C17 2.2594 -5.0567 -1.1947 C.ar 1 ****1 0.1234 20 C18 2.2149 -4.1155 -2.2171 C.ar 1 ****1 -0.0259 21 C19 2.0428 -2.7661 -1.9032 C.ar 1 ****1 -0.0513 22 C20 -3.2158 -0.9748 0.2852 C.2 1 ****1 0.2441 23 N2 -4.2237 -0.3322 0.9799 N.am 1 ****1 -0.3116 24 O2 -3.3195 -2.0947 -0.1926 O.2 1 ****1 -0.2702 25 F1 2.4336 -6.3500 -1.4963 F 1 ****1 -0.2055 26 C21 -5.5192 -0.9343 1.2070 C.3 1 ****1 0.0091 27 C22 -5.5437 -1.7440 2.4898 C.3 1 ****1 -0.0495 28 H -2.8342 1.7019 0.1443 H 1 ****1 0.0626 29 H -0.7290 -1.9375 0.0749 H 1 ****1 0.0632 30 H -0.7489 2.9204 -0.0318 H 1 ****1 0.0636 31 H 3.8092 -0.7230 -0.2475 H 1 ****1 0.0599 32 H 4.0890 1.6831 -1.4636 H 1 ****1 0.0294 33 H 4.9797 1.9336 -0.0331 H 1 ****1 0.0294 34 H 3.7538 4.0076 -1.2532 H 1 ****1 0.0359 35 H 3.7959 3.9977 0.4491 H 1 ****1 0.0359 36 H 2.4295 0.7400 2.3383 H 1 ****1 0.0254 37 H 3.1096 2.3362 2.1312 H 1 ****1 0.0254 38 H 4.1453 0.9303 2.0683 H 1 ****1 0.0254 39 H 1.8720 -3.0384 1.4405 H 1 ****1 0.0624 40 H 2.1613 -5.3866 0.8848 H 1 ****1 0.0646 41 H 2.3084 -4.4123 -3.2011 H 1 ****1 0.0646 42 H 2.0063 -2.0623 -2.6571 H 1 ****1 0.0624 43 H -4.0531 0.5705 1.3338 H 1 ****1 0.1490 44 H -5.7509 -1.5792 0.3853 H 1 ****1 0.0459 45 H -6.2415 -0.1496 1.2937 H 1 ****1 0.0459 46 H -4.8274 -2.5363 2.4253 H 1 ****1 0.0245 47 H -6.5205 -2.1571 2.6323 H 1 ****1 0.0245 48 H -5.3006 -1.1098 3.3166 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 20 41 1 45 21 42 1 46 23 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 51 27 48 1 @MOLECULE DC-LH-0000783 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8101 1.9183 -0.2838 C.ar 1 ****1 -0.0478 2 C2 -1.0193 0.5593 -0.0952 C.ar 1 ****1 0.0376 3 C3 0.1384 -0.2553 -0.0892 C.ar 1 ****1 -0.0401 4 C4 1.4510 0.2611 -0.2791 C.ar 1 ****1 0.0046 5 C5 1.5673 1.6685 -0.4185 C.ar 1 ****1 0.0449 6 C6 0.4475 2.4593 -0.4601 C.ar 1 ****1 -0.0389 7 C7 2.7244 -0.5624 -0.3603 C.2 1 ****1 -0.0109 8 C8 3.8568 0.1458 -0.0996 C.2 1 ****1 -0.0523 9 C9 3.9143 1.6060 0.2371 C.3 1 ****1 0.0589 10 N1 2.8291 2.2713 -0.4127 N.am 1 ****1 -0.2614 11 C10 5.1212 2.3497 -0.3477 C.3 1 ****1 -0.0194 12 C11 4.6160 3.7698 -0.4819 C.3 1 ****1 0.0267 13 C12 3.1381 3.6136 -0.7430 C.2 1 ****1 0.2206 14 O1 2.4335 4.4933 -1.1513 O.2 1 ****1 -0.2752 15 C13 3.8535 1.7798 1.7693 C.3 1 ****1 -0.0395 16 C14 2.8717 -2.0265 -0.7068 C.ar 1 ****1 -0.0173 17 C15 1.7734 -2.8346 -1.0468 C.ar 1 ****1 -0.0513 18 C16 1.8963 -4.2052 -1.2938 C.ar 1 ****1 -0.0259 19 C17 3.1478 -4.7868 -1.2939 C.ar 1 ****1 0.1234 20 C18 4.2710 -4.0248 -1.0371 C.ar 1 ****1 -0.0259 21 C19 4.1304 -2.6677 -0.7345 C.ar 1 ****1 -0.0513 22 C20 -2.3874 -0.0978 -0.0420 C.2 1 ****1 0.2466 23 N2 -3.5386 0.5033 0.5326 N.am 1 ****1 -0.2981 24 O2 -2.4506 -1.2220 -0.5502 O.2 1 ****1 -0.2700 25 F1 3.2761 -6.0894 -1.5675 F 1 ****1 -0.2055 26 C21 -4.8039 -0.2477 0.5074 C.3 1 ****1 0.0121 27 C22 -4.8420 -1.5553 1.2706 C.3 1 ****1 -0.0493 28 C23 -3.6175 1.8760 1.0315 C.3 1 ****1 0.0121 29 C24 -4.9627 2.5814 0.9427 C.3 1 ****1 -0.0493 30 H -1.6268 2.5490 -0.2926 H 1 ****1 0.0626 31 H 0.0254 -1.2703 0.0595 H 1 ****1 0.0632 32 H 0.5465 3.4731 -0.6255 H 1 ****1 0.0636 33 H 4.7524 -0.3657 -0.1368 H 1 ****1 0.0599 34 H 5.3954 1.9478 -1.3007 H 1 ****1 0.0294 35 H 5.9989 2.2708 0.2592 H 1 ****1 0.0294 36 H 5.0952 4.2675 -1.2989 H 1 ****1 0.0359 37 H 4.8185 4.3607 0.3869 H 1 ****1 0.0359 38 H 3.0053 1.2535 2.1545 H 1 ****1 0.0254 39 H 3.7664 2.8194 2.0071 H 1 ****1 0.0254 40 H 4.7467 1.3871 2.2086 H 1 ****1 0.0254 41 H 0.8402 -2.3996 -1.1169 H 1 ****1 0.0624 42 H 1.0571 -4.7780 -1.4747 H 1 ****1 0.0646 43 H 5.2085 -4.4552 -1.0685 H 1 ****1 0.0646 44 H 4.9757 -2.1144 -0.5240 H 1 ****1 0.0624 45 H -5.0306 -0.4642 -0.5156 H 1 ****1 0.0462 46 H -5.5119 0.3838 1.0022 H 1 ****1 0.0462 47 H -4.1529 -2.2454 0.8305 H 1 ****1 0.0245 48 H -5.8304 -1.9634 1.2299 H 1 ****1 0.0245 49 H -4.5699 -1.3811 2.2907 H 1 ****1 0.0245 50 H -2.9129 2.4593 0.4765 H 1 ****1 0.0462 51 H -3.4215 1.7957 2.0803 H 1 ****1 0.0462 52 H -5.2349 2.7023 -0.0850 H 1 ****1 0.0245 53 H -4.8931 3.5422 1.4086 H 1 ****1 0.0245 54 H -5.7062 1.9959 1.4421 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 23 28 1 31 26 27 1 32 28 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE DC-LH-0000784 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2862 0.8260 0.1165 C.ar 1 ****1 -0.0478 2 C2 -2.1987 -0.5566 -0.0654 C.ar 1 ****1 0.0374 3 C3 -0.9425 -1.1625 -0.1889 C.ar 1 ****1 -0.0401 4 C4 0.2331 -0.3921 -0.1436 C.ar 1 ****1 0.0046 5 C5 0.1320 1.0059 0.0335 C.ar 1 ****1 0.0449 6 C6 -1.1278 1.6015 0.1528 C.ar 1 ****1 -0.0389 7 C7 1.5628 -1.0199 -0.3631 C.2 1 ****1 -0.0109 8 C8 2.6570 -0.2578 -0.1672 C.2 1 ****1 -0.0523 9 C9 2.6064 1.1622 0.3223 C.3 1 ****1 0.0589 10 N1 1.3170 1.7736 0.0601 N.am 1 ****1 -0.2614 11 C10 3.5510 2.1016 -0.4274 C.3 1 ****1 -0.0194 12 C11 2.9106 3.4722 -0.2237 C.3 1 ****1 0.0267 13 C12 1.4358 3.1487 -0.1568 C.2 1 ****1 0.2206 14 O1 0.5566 3.9885 -0.2977 O.2 1 ****1 -0.2752 15 C13 2.9177 1.1694 1.8329 C.3 1 ****1 -0.0395 16 C14 1.8032 -2.4229 -0.7523 C.ar 1 ****1 -0.0173 17 C15 1.9055 -2.7764 -2.1049 C.ar 1 ****1 -0.0513 18 C16 2.1143 -4.1091 -2.4654 C.ar 1 ****1 -0.0259 19 C17 2.2216 -5.0797 -1.4751 C.ar 1 ****1 0.1234 20 C18 2.1303 -4.7442 -0.1292 C.ar 1 ****1 -0.0259 21 C19 1.9232 -3.4129 0.2347 C.ar 1 ****1 -0.0513 22 C20 -3.4207 -1.4056 -0.1092 C.2 1 ****1 0.2441 23 N2 -4.5528 -0.7910 -0.5959 N.am 1 ****1 -0.3113 24 O2 -3.3778 -2.5727 0.2614 O.2 1 ****1 -0.2702 25 F1 2.4149 -6.3584 -1.8238 F 1 ****1 -0.2055 26 C21 -5.8235 -1.4759 -0.7045 C.3 1 ****1 0.0116 27 C22 -6.9844 -0.4973 -0.5484 C.3 1 ****1 -0.0402 28 C23 -6.9691 0.2001 0.8058 C.3 1 ****1 -0.0639 29 H -3.2096 1.2741 0.2241 H 1 ****1 0.0626 30 H -0.8787 -2.1848 -0.3143 H 1 ****1 0.0632 31 H -1.2008 2.6243 0.2689 H 1 ****1 0.0636 32 H 3.5812 -0.6725 -0.3642 H 1 ****1 0.0599 33 H 3.5979 1.8502 -1.4664 H 1 ****1 0.0294 34 H 4.5601 2.0524 -0.0749 H 1 ****1 0.0294 35 H 3.1250 4.1233 -1.0453 H 1 ****1 0.0359 36 H 3.2713 3.9825 0.6448 H 1 ****1 0.0359 37 H 2.2467 0.5068 2.3385 H 1 ****1 0.0254 38 H 2.7971 2.1607 2.2172 H 1 ****1 0.0254 39 H 3.9252 0.8457 1.9909 H 1 ****1 0.0254 40 H 1.8264 -2.0511 -2.8348 H 1 ****1 0.0624 41 H 2.1885 -4.3722 -3.4605 H 1 ****1 0.0646 42 H 2.2151 -5.4741 0.5955 H 1 ****1 0.0646 43 H 1.8581 -3.1559 1.2321 H 1 ****1 0.0624 44 H -4.4958 0.1497 -0.8808 H 1 ****1 0.1490 45 H -5.8870 -2.2200 0.0618 H 1 ****1 0.0462 46 H -5.8860 -1.9293 -1.6716 H 1 ****1 0.0462 47 H -7.9042 -1.0345 -0.6493 H 1 ****1 0.0278 48 H -6.8871 0.2523 -1.3057 H 1 ****1 0.0278 49 H -7.0652 -0.5287 1.5834 H 1 ****1 0.0230 50 H -7.7850 0.8902 0.8609 H 1 ****1 0.0230 51 H -6.0463 0.7286 0.9245 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 23 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 @MOLECULE DC-LH-0000785 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2251 0.9858 0.1195 C.ar 1 ****1 -0.0478 2 C2 -2.1769 -0.3877 -0.1294 C.ar 1 ****1 0.0374 3 C3 -0.9292 -1.0227 -0.2634 C.ar 1 ****1 -0.0401 4 C4 0.2718 -0.2860 -0.1808 C.ar 1 ****1 0.0046 5 C5 0.1997 1.1119 0.0392 C.ar 1 ****1 0.0449 6 C6 -1.0463 1.7311 0.1902 C.ar 1 ****1 -0.0389 7 C7 1.5984 -0.9412 -0.3933 C.2 1 ****1 -0.0109 8 C8 2.7007 -0.1918 -0.1810 C.2 1 ****1 -0.0523 9 C9 2.6767 1.2222 0.3329 C.3 1 ****1 0.0589 10 N1 1.4010 1.8608 0.0786 N.am 1 ****1 -0.2614 11 C10 3.6461 2.1586 -0.3906 C.3 1 ****1 -0.0194 12 C11 3.0314 3.5369 -0.1652 C.3 1 ****1 0.0267 13 C12 1.5490 3.2390 -0.1096 C.2 1 ****1 0.2206 14 O1 0.6875 4.1006 -0.2379 O.2 1 ****1 -0.2752 15 C13 2.9828 1.1992 1.8451 C.3 1 ****1 -0.0395 16 C14 1.8477 -2.3508 -0.7855 C.ar 1 ****1 -0.0173 17 C15 1.9764 -3.3501 0.1946 C.ar 1 ****1 -0.0513 18 C16 2.2553 -4.6723 -0.1702 C.ar 1 ****1 -0.0259 19 C17 2.3925 -4.9992 -1.5134 C.ar 1 ****1 0.1234 20 C18 2.2723 -4.0259 -2.4983 C.ar 1 ****1 -0.0259 21 C19 2.0128 -2.6993 -2.1348 C.ar 1 ****1 -0.0513 22 C20 -3.4738 -1.1272 -0.2151 C.2 1 ****1 0.2443 23 N2 -3.4989 -2.2277 -1.0465 N.am 1 ****1 -0.3090 24 O2 -4.4495 -0.7305 0.4102 O.2 1 ****1 -0.2702 25 F1 2.6464 -6.2673 -1.8636 F 1 ****1 -0.2055 26 C21 -4.6995 -3.0203 -1.2518 C.3 1 ****1 0.0178 27 C22 -5.5588 -2.5242 -2.4147 C.3 1 ****1 -0.0469 28 C23 -4.8163 -2.5575 -3.7431 C.3 1 ****1 -0.0469 29 H -3.1362 1.4521 0.2519 H 1 ****1 0.0626 30 H -0.8913 -2.0413 -0.4243 H 1 ****1 0.0632 31 H -1.0945 2.7487 0.3553 H 1 ****1 0.0636 32 H 3.6192 -0.6159 -0.3843 H 1 ****1 0.0599 33 H 3.6970 1.9269 -1.4340 H 1 ****1 0.0294 34 H 4.6509 2.0828 -0.0306 H 1 ****1 0.0294 35 H 3.2613 4.1983 -0.9743 H 1 ****1 0.0359 36 H 3.3981 4.0253 0.7133 H 1 ****1 0.0359 37 H 2.2978 0.5410 2.3377 H 1 ****1 0.0254 38 H 2.8792 2.1862 2.2451 H 1 ****1 0.0254 39 H 3.9836 0.8543 2.0013 H 1 ****1 0.0254 40 H 1.8643 -3.1069 1.1913 H 1 ****1 0.0624 41 H 2.3584 -5.3999 0.5544 H 1 ****1 0.0646 42 H 2.3739 -4.2803 -3.4933 H 1 ****1 0.0646 43 H 1.9424 -1.9726 -2.8642 H 1 ****1 0.0624 44 H -2.6737 -2.4855 -1.5177 H 1 ****1 0.1493 45 H -4.8204 -3.6042 -0.3633 H 1 ****1 0.0493 46 H -4.9546 -1.9489 -3.0846 H 1 ****1 0.0247 47 H -6.3524 -1.9141 -2.0369 H 1 ****1 0.0247 48 H -5.9709 -3.3625 -2.9367 H 1 ****1 0.0247 49 H -4.4560 -1.5693 -3.9395 H 1 ****1 0.0247 50 H -5.8305 -2.6396 -4.0739 H 1 ****1 0.0247 51 H -4.2116 -3.2682 -4.2666 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 26 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 20 42 1 46 21 43 1 47 23 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 DC-LH-0000786 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2338 0.8420 0.0948 C.ar 1 ****1 -0.0478 2 C2 -2.1645 -0.5300 -0.1526 C.ar 1 ****1 0.0374 3 C3 -0.9125 -1.1499 -0.2873 C.ar 1 ****1 -0.0401 4 C4 0.2722 -0.3901 -0.2236 C.ar 1 ****1 0.0046 5 C5 0.1785 1.0062 -0.0147 C.ar 1 ****1 0.0449 6 C6 -1.0728 1.6059 0.1435 C.ar 1 ****1 -0.0389 7 C7 1.6040 -1.0152 -0.4573 C.2 1 ****1 -0.0109 8 C8 2.6989 -0.2520 -0.2593 C.2 1 ****1 -0.0523 9 C9 2.6491 1.1576 0.2624 C.3 1 ****1 0.0589 10 N1 1.3621 1.7731 0.0110 N.am 1 ****1 -0.2614 11 C10 3.5971 2.1219 -0.4512 C.3 1 ****1 -0.0194 12 C11 2.9512 3.4836 -0.2129 C.3 1 ****1 0.0267 13 C12 1.4741 3.1572 -0.1707 C.2 1 ****1 0.2206 14 O1 0.5981 3.9936 -0.2961 O.2 1 ****1 -0.2752 15 C13 2.9458 1.1227 1.7758 C.3 1 ****1 -0.0395 16 C14 1.8516 -2.4248 -0.8248 C.ar 1 ****1 -0.0173 17 C15 1.9702 -3.3934 0.1845 C.ar 1 ****1 -0.0513 18 C16 2.1974 -4.7306 -0.1455 C.ar 1 ****1 -0.0259 19 C17 2.3088 -5.0956 -1.4816 C.ar 1 ****1 0.1234 20 C18 2.2029 -4.1481 -2.4944 C.ar 1 ****1 -0.0259 21 C19 1.9763 -2.8084 -2.1672 C.ar 1 ****1 -0.0513 22 C20 -3.4168 -1.3315 -0.2845 C.2 1 ****1 0.2441 23 N2 -4.5109 -0.6326 -0.7612 N.am 1 ****1 -0.3111 24 O2 -3.4267 -2.5197 -0.0026 O.2 1 ****1 -0.2702 25 F1 2.5223 -6.3795 -1.7983 F 1 ****1 -0.2055 26 C21 -5.7877 -1.2607 -1.0064 C.3 1 ****1 0.0147 27 C22 -6.8701 -0.2237 -0.9386 C.3 1 ****1 -0.0254 28 C23 -7.1486 0.5310 0.3400 C.3 1 ****1 -0.0485 29 C24 -8.1426 -0.4762 -0.1632 C.3 1 ****1 -0.0485 30 H -3.1510 1.2916 0.2422 H 1 ****1 0.0626 31 H -0.8594 -2.1700 -0.4342 H 1 ****1 0.0632 32 H -1.1363 2.6243 0.2978 H 1 ****1 0.0636 33 H 3.6220 -0.6582 -0.4781 H 1 ****1 0.0599 34 H 3.6537 1.9014 -1.4967 H 1 ****1 0.0294 35 H 4.6032 2.0653 -0.0913 H 1 ****1 0.0294 36 H 3.1729 4.1595 -1.0122 H 1 ****1 0.0359 37 H 3.3017 3.9669 0.6751 H 1 ****1 0.0359 38 H 2.2727 0.4433 2.2556 H 1 ****1 0.0254 39 H 2.8174 2.1021 2.1871 H 1 ****1 0.0254 40 H 3.9531 0.7985 1.9344 H 1 ****1 0.0254 41 H 1.8889 -3.1156 1.1751 H 1 ****1 0.0624 42 H 2.2820 -5.4424 0.5969 H 1 ****1 0.0646 43 H 2.2913 -4.4329 -3.4823 H 1 ****1 0.0646 44 H 1.9007 -2.1009 -2.9147 H 1 ****1 0.0624 45 H -4.4154 0.3308 -0.9404 H 1 ****1 0.1490 46 H -5.9650 -2.0118 -0.2653 H 1 ****1 0.0465 47 H -5.7848 -1.7136 -1.9758 H 1 ****1 0.0465 48 H -6.6363 0.0512 -1.9459 H 1 ****1 0.0316 49 H -7.3809 1.5748 0.3046 H 1 ****1 0.0269 50 H -6.6224 0.6784 1.2599 H 1 ****1 0.0269 51 H -9.0823 -0.1493 -0.5569 H 1 ****1 0.0269 52 H -8.6164 -1.3420 0.2502 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 27 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 20 43 1 48 21 44 1 49 23 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 @MOLECULE DC-LH-0000787 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8544 1.3913 -0.2228 C.ar 1 ****1 -0.0478 2 C2 -1.9126 -0.0038 -0.1666 C.ar 1 ****1 0.0374 3 C3 -0.7207 -0.7498 -0.1421 C.ar 1 ****1 -0.0401 4 C4 0.5325 -0.1123 -0.1694 C.ar 1 ****1 0.0046 5 C5 0.5731 1.3024 -0.2067 C.ar 1 ****1 0.0449 6 C6 -0.6182 2.0379 -0.2580 C.ar 1 ****1 -0.0389 7 C7 1.8042 -0.8963 -0.2209 C.2 1 ****1 -0.0109 8 C8 2.9484 -0.2155 0.0035 C.2 1 ****1 -0.0523 9 C9 2.9975 1.2530 0.3386 C.3 1 ****1 0.0589 10 N1 1.8311 1.9443 -0.1797 N.am 1 ****1 -0.2614 11 C10 4.1350 2.0025 -0.3574 C.3 1 ****1 -0.0194 12 C11 3.6246 3.4396 -0.4204 C.3 1 ****1 0.0267 13 C12 2.1271 3.2623 -0.5340 C.2 1 ****1 0.2206 14 O1 1.3691 4.1558 -0.8926 O.2 1 ****1 -0.2752 15 C13 3.0994 1.4233 1.8692 C.3 1 ****1 -0.0395 16 C14 1.9413 -2.3511 -0.4883 C.ar 1 ****1 -0.0173 17 C15 1.9463 -3.2749 0.5699 C.ar 1 ****1 -0.0513 18 C16 2.0890 -4.6452 0.3192 C.ar 1 ****1 -0.0259 19 C17 2.2164 -5.0954 -0.9889 C.ar 1 ****1 0.1234 20 C18 2.2210 -4.1994 -2.0508 C.ar 1 ****1 -0.0259 21 C19 2.0957 -2.8268 -1.8009 C.ar 1 ****1 -0.0513 22 C20 -3.2178 -0.7238 -0.0903 C.2 1 ****1 0.2443 23 N2 -4.2952 -0.1049 -0.7023 N.am 1 ****1 -0.3085 24 O2 -3.2807 -1.8068 0.4813 O.2 1 ****1 -0.2702 25 F1 2.3385 -6.4082 -1.2289 F 1 ****1 -0.2055 26 C21 -5.6051 -0.6814 -0.7387 C.3 1 ****1 0.0235 27 C22 -6.2695 -0.9881 -2.0532 C.3 1 ****1 -0.0328 28 C23 -6.7797 0.1388 -1.2055 C.3 1 ****1 -0.0328 29 H -2.7261 1.9436 -0.2384 H 1 ****1 0.0626 30 H -0.7663 -1.7801 -0.1037 H 1 ****1 0.0632 31 H -0.5812 3.0673 -0.3224 H 1 ****1 0.0636 32 H 3.8407 -0.7304 -0.0580 H 1 ****1 0.0599 33 H 4.3055 1.6132 -1.3394 H 1 ****1 0.0294 34 H 5.0697 1.9130 0.1555 H 1 ****1 0.0294 35 H 4.0176 3.9504 -1.2745 H 1 ****1 0.0359 36 H 3.9173 4.0290 0.4233 H 1 ****1 0.0359 37 H 2.2980 0.8942 2.3411 H 1 ****1 0.0254 38 H 3.0358 2.4622 2.1175 H 1 ****1 0.0254 39 H 4.0349 1.0318 2.2102 H 1 ****1 0.0254 40 H 1.8439 -2.9407 1.5409 H 1 ****1 0.0624 41 H 2.0995 -5.3173 1.1023 H 1 ****1 0.0646 42 H 2.3164 -4.5435 -3.0190 H 1 ****1 0.0646 43 H 2.1170 -2.1595 -2.5878 H 1 ****1 0.0624 44 H -4.1540 0.7699 -1.1312 H 1 ****1 0.1493 45 H -5.3727 -1.2455 0.1403 H 1 ****1 0.0498 46 H -6.8506 -1.8798 -2.1631 H 1 ****1 0.0284 47 H -5.9349 -1.0805 -3.0654 H 1 ****1 0.0284 48 H -7.7242 0.0506 -0.7104 H 1 ****1 0.0284 49 H -6.9591 1.1820 -1.3622 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 26 1 33 1 29 1 34 3 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 23 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 53 28 49 1 @MOLECULE DC-LH-0000788 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6191 1.2360 0.0905 C.ar 1 ****1 -0.0478 2 C2 -1.5039 -0.0794 -0.3689 C.ar 1 ****1 0.0374 3 C3 -0.2406 -0.5937 -0.6934 C.ar 1 ****1 -0.0401 4 C4 0.9118 0.1987 -0.5465 C.ar 1 ****1 0.0046 5 C5 0.7750 1.5289 -0.0875 C.ar 1 ****1 0.0449 6 C6 -0.4897 2.0414 0.2080 C.ar 1 ****1 -0.0389 7 C7 2.2584 -0.3191 -0.9129 C.2 1 ****1 -0.0109 8 C8 3.3301 0.4060 -0.5314 C.2 1 ****1 -0.0523 9 C9 3.2316 1.6833 0.2571 C.3 1 ****1 0.0589 10 N1 1.9372 2.3108 0.0728 N.am 1 ****1 -0.2614 11 C10 4.1791 2.7777 -0.2344 C.3 1 ****1 -0.0194 12 C11 3.4847 4.0665 0.1994 C.3 1 ****1 0.0267 13 C12 2.0199 3.7023 0.1357 C.2 1 ****1 0.2206 14 O1 1.1185 4.5300 0.1274 O.2 1 ****1 -0.2752 15 C13 3.4786 1.3766 1.7482 C.3 1 ****1 -0.0395 16 C14 2.5415 -1.5805 -1.6259 C.ar 1 ****1 -0.0173 17 C15 2.6883 -1.5899 -3.0206 C.ar 1 ****1 -0.0513 18 C16 2.9557 -2.7869 -3.6890 C.ar 1 ****1 -0.0259 19 C17 3.0764 -3.9665 -2.9628 C.ar 1 ****1 0.1234 20 C18 2.9387 -3.9735 -1.5796 C.ar 1 ****1 -0.0259 21 C19 2.6737 -2.7786 -0.9083 C.ar 1 ****1 -0.0513 22 C20 -2.7062 -0.9571 -0.4661 C.2 1 ****1 0.2443 23 N2 -3.9025 -0.2971 -0.6592 N.am 1 ****1 -0.3085 24 O2 -2.5976 -2.1715 -0.3739 O.2 1 ****1 -0.2702 25 F1 3.3300 -5.1138 -3.6059 F 1 ****1 -0.2055 26 C21 -5.1717 -0.9804 -0.7640 C.3 1 ****1 0.0234 27 C22 -6.3119 0.0037 -1.0215 C.3 1 ****1 -0.0345 28 C23 -7.5741 -0.7239 -0.5730 C.3 1 ****1 -0.0513 29 C24 -7.1083 -1.8644 0.3310 C.3 1 ****1 -0.0513 30 C25 -5.6144 -1.6484 0.5346 C.3 1 ****1 -0.0345 31 H -2.5462 1.6119 0.3438 H 1 ****1 0.0626 32 H -0.1558 -1.5611 -1.0427 H 1 ****1 0.0632 33 H -0.5877 3.0218 0.5149 H 1 ****1 0.0636 34 H 4.2683 0.0661 -0.7947 H 1 ****1 0.0599 35 H 4.2880 2.7407 -1.2982 H 1 ****1 0.0294 36 H 5.1688 2.6825 0.1610 H 1 ****1 0.0294 37 H 3.7107 4.8693 -0.4709 H 1 ****1 0.0359 38 H 3.7928 4.4063 1.1661 H 1 ****1 0.0359 39 H 2.8061 0.6094 2.0708 H 1 ****1 0.0254 40 H 3.3138 2.2617 2.3265 H 1 ****1 0.0254 41 H 4.4874 1.0460 1.8820 H 1 ****1 0.0254 42 H 2.5987 -0.7110 -3.5539 H 1 ****1 0.0624 43 H 3.0629 -2.7957 -4.7154 H 1 ****1 0.0646 44 H 3.0318 -4.8560 -1.0526 H 1 ****1 0.0646 45 H 2.5746 -2.7766 0.1190 H 1 ****1 0.0624 46 H -3.8909 0.6849 -0.7289 H 1 ****1 0.1493 47 H -5.0071 -1.6874 -1.5501 H 1 ****1 0.0498 48 H -6.3690 0.2486 -2.0615 H 1 ****1 0.0283 49 H -6.1723 0.9251 -0.4957 H 1 ****1 0.0283 50 H -8.0993 -1.1127 -1.4203 H 1 ****1 0.0266 51 H -8.2424 -0.0656 -0.0583 H 1 ****1 0.0266 52 H -7.2877 -2.8090 -0.1384 H 1 ****1 0.0266 53 H -7.6360 -1.8699 1.2618 H 1 ****1 0.0266 54 H -5.1090 -2.5807 0.6769 H 1 ****1 0.0283 55 H -5.3921 -1.0626 1.4019 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 26 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 23 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 @MOLECULE DC-LH-0000789 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1631 0.9185 -0.1582 C.ar 1 ****1 -0.0478 2 C2 -2.0206 -0.4532 -0.3570 C.ar 1 ****1 0.0374 3 C3 -0.7348 -1.0119 -0.4184 C.ar 1 ****1 -0.0401 4 C4 0.4078 -0.2049 -0.3159 C.ar 1 ****1 0.0046 5 C5 0.2564 1.1810 -0.1135 C.ar 1 ****1 0.0449 6 C6 -1.0312 1.7332 -0.0449 C.ar 1 ****1 -0.0389 7 C7 1.7566 -0.7998 -0.5078 C.2 1 ****1 -0.0109 8 C8 2.8239 -0.0203 -0.2510 C.2 1 ****1 -0.0523 9 C9 2.7172 1.3804 0.2869 C.3 1 ****1 0.0589 10 N1 1.4237 1.9742 -0.0112 N.am 1 ****1 -0.2614 11 C10 3.6674 2.3607 -0.3936 C.3 1 ****1 -0.0194 12 C11 2.9908 3.7096 -0.1642 C.3 1 ****1 0.0267 13 C12 1.5212 3.3598 -0.1735 C.2 1 ****1 0.2206 14 O1 0.6334 4.1846 -0.3231 O.2 1 ****1 -0.2752 15 C13 2.9648 1.3334 1.8061 C.3 1 ****1 -0.0395 16 C14 2.0348 -2.1788 -0.9546 C.ar 1 ****1 -0.0173 17 C15 2.1803 -3.2089 -0.0131 C.ar 1 ****1 -0.0513 18 C16 2.4089 -4.5189 -0.4374 C.ar 1 ****1 -0.0259 19 C17 2.4954 -4.7928 -1.7976 C.ar 1 ****1 0.1234 20 C18 2.3637 -3.7814 -2.7430 C.ar 1 ****1 -0.0259 21 C19 2.1329 -2.4704 -2.3223 C.ar 1 ****1 -0.0513 22 C20 -3.2440 -1.3082 -0.4939 C.2 1 ****1 0.2443 23 N2 -3.0629 -2.4403 -1.2537 N.am 1 ****1 -0.3085 24 O2 -4.3022 -0.9756 0.0214 O.2 1 ****1 -0.2702 25 F1 2.7067 -6.0512 -2.2041 F 1 ****1 -0.2055 26 C21 -4.1214 -3.4008 -1.5391 C.3 1 ****1 0.0234 27 C22 -3.5038 -4.7885 -1.7528 C.3 1 ****1 -0.0345 28 C23 -2.6930 -4.8763 -3.0487 C.3 1 ****1 -0.0514 29 C24 -3.5039 -4.4270 -4.2607 C.3 1 ****1 -0.0529 30 C25 -4.1404 -3.0538 -4.0592 C.3 1 ****1 -0.0514 31 C26 -4.9481 -2.9843 -2.7628 C.3 1 ****1 -0.0345 32 H -3.1054 1.3345 -0.0945 H 1 ****1 0.0626 33 H -0.6284 -2.0311 -0.5407 H 1 ****1 0.0632 34 H -1.1447 2.7499 0.0904 H 1 ****1 0.0636 35 H 3.7645 -0.4039 -0.4329 H 1 ****1 0.0599 36 H 3.7563 2.1478 -1.4384 H 1 ****1 0.0294 37 H 4.6646 2.3181 -0.0081 H 1 ****1 0.0294 38 H 3.2273 4.3968 -0.9495 H 1 ****1 0.0359 39 H 3.3038 4.1896 0.7395 H 1 ****1 0.0359 40 H 2.2862 0.6396 2.2568 H 1 ****1 0.0254 41 H 2.8092 2.3065 2.2231 H 1 ****1 0.0254 42 H 3.9709 1.0215 1.9941 H 1 ****1 0.0254 43 H 2.1183 -2.9976 0.9952 H 1 ****1 0.0624 44 H 2.5129 -5.2784 0.2535 H 1 ****1 0.0646 45 H 2.4362 -3.9987 -3.7493 H 1 ****1 0.0646 46 H 2.0343 -1.7153 -3.0188 H 1 ****1 0.0624 47 H -2.1676 -2.6116 -1.6258 H 1 ****1 0.1493 48 H -4.7877 -3.4298 -0.7024 H 1 ****1 0.0498 49 H -4.2909 -5.5122 -1.7908 H 1 ****1 0.0283 50 H -2.8359 -4.9760 -0.9381 H 1 ****1 0.0283 51 H -2.3849 -5.8904 -3.1956 H 1 ****1 0.0266 52 H -1.8488 -4.2255 -2.9556 H 1 ****1 0.0266 53 H -4.2794 -5.1422 -4.4395 H 1 ****1 0.0265 54 H -2.8350 -4.3573 -5.0929 H 1 ****1 0.0265 55 H -4.7913 -2.8499 -4.8836 H 1 ****1 0.0266 56 H -3.3548 -2.3298 -3.9996 H 1 ****1 0.0266 57 H -5.7912 -3.6378 -2.8471 H 1 ****1 0.0283 58 H -5.2537 -1.9687 -2.6213 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 25 1 25 20 21 ar 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 26 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 31 57 1 62 31 58 1 @MOLECULE DC-LH-0000790 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2190 1.2669 0.1962 C.ar 1 ****1 -0.0478 2 C2 -2.3439 -0.1210 0.1299 C.ar 1 ****1 0.0376 3 C3 -1.1813 -0.9094 0.0427 C.ar 1 ****1 -0.0401 4 C4 0.0982 -0.3196 0.0001 C.ar 1 ****1 0.0046 5 C5 0.1969 1.0915 0.0451 C.ar 1 ****1 0.0449 6 C6 -0.9637 1.8683 0.1067 C.ar 1 ****1 -0.0389 7 C7 1.3323 -1.1439 -0.1609 C.2 1 ****1 -0.0109 8 C8 2.5181 -0.5256 0.0236 C.2 1 ****1 -0.0523 9 C9 2.6562 0.9226 0.4114 C.3 1 ****1 0.0589 10 N1 1.4781 1.6849 0.0302 N.am 1 ****1 -0.2614 11 C10 3.7533 1.6659 -0.3560 C.3 1 ****1 -0.0194 12 C11 3.3062 3.1231 -0.2823 C.3 1 ****1 0.0267 13 C12 1.7901 3.0196 -0.2679 C.2 1 ****1 0.2206 14 O1 1.0520 3.9518 -0.5004 O.2 1 ****1 -0.2752 15 C13 2.9109 1.0184 1.9313 C.3 1 ****1 -0.0395 16 C14 1.3819 -2.5749 -0.5436 C.ar 1 ****1 -0.0173 17 C15 1.3842 -3.5868 0.4290 C.ar 1 ****1 -0.0513 18 C16 1.3835 -4.9332 0.0471 C.ar 1 ****1 -0.0259 19 C17 1.4000 -5.2659 -1.3025 C.ar 1 ****1 0.1234 20 C18 1.4326 -4.2784 -2.2793 C.ar 1 ****1 -0.0259 21 C19 1.4228 -2.9326 -1.9006 C.ar 1 ****1 -0.0513 22 C20 -3.6719 -0.7921 0.2601 C.2 1 ****1 0.2466 23 O2 -3.7006 -1.8440 0.9001 O.2 1 ****1 -0.2700 24 F1 1.3829 -6.5550 -1.6672 F 1 ****1 -0.2055 25 N2 -4.8255 -0.2230 -0.2996 N.am 1 ****1 -0.2975 26 C21 -6.1016 -0.9155 -0.1025 C.3 1 ****1 0.0150 27 C22 -6.4863 -1.7120 -1.3524 C.3 1 ****1 -0.0371 28 C23 -6.4417 -0.8435 -2.6133 C.3 1 ****1 -0.0502 29 C24 -5.1211 -0.0839 -2.7221 C.3 1 ****1 -0.0371 30 C25 -4.8396 0.6931 -1.4412 C.3 1 ****1 0.0150 31 H -3.0608 1.8525 0.3122 H 1 ****1 0.0626 32 H -1.2671 -1.9372 0.0094 H 1 ****1 0.0632 33 H -0.8909 2.8975 0.0857 H 1 ****1 0.0636 34 H 3.3799 -1.0776 -0.1088 H 1 ****1 0.0599 35 H 3.8050 1.3316 -1.3711 H 1 ****1 0.0294 36 H 4.7303 1.5063 0.0499 H 1 ****1 0.0294 37 H 3.6454 3.6723 -1.1356 H 1 ****1 0.0359 38 H 3.6999 3.6408 0.5674 H 1 ****1 0.0359 39 H 2.1386 0.4958 2.4560 H 1 ****1 0.0254 40 H 2.9117 2.0462 2.2287 H 1 ****1 0.0254 41 H 3.8590 0.5795 2.1624 H 1 ****1 0.0254 42 H 1.3865 -3.3368 1.4303 H 1 ****1 0.0624 43 H 1.3707 -5.6755 0.7640 H 1 ****1 0.0646 44 H 1.4639 -4.5366 -3.2780 H 1 ****1 0.0646 45 H 1.4456 -2.1967 -2.6239 H 1 ****1 0.0624 46 H -6.8645 -0.1937 0.1021 H 1 ****1 0.0464 47 H -6.0007 -1.5937 0.7189 H 1 ****1 0.0464 48 H -7.4784 -2.0934 -1.2288 H 1 ****1 0.0280 49 H -5.7814 -2.5083 -1.4706 H 1 ****1 0.0280 50 H -7.2465 -0.1392 -2.5792 H 1 ****1 0.0266 51 H -6.5325 -1.4838 -3.4658 H 1 ****1 0.0266 52 H -5.1759 0.6002 -3.5430 H 1 ****1 0.0280 53 H -4.3309 -0.7882 -2.8780 H 1 ****1 0.0280 54 H -5.6028 1.4290 -1.2969 H 1 ****1 0.0464 55 H -3.8868 1.1733 -1.5210 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 25 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 @MOLECULE DC-LH-0000791 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1366 1.1705 0.4689 C.ar 1 ****1 -0.0478 2 C2 -2.2171 -0.2229 0.3613 C.ar 1 ****1 0.0376 3 C3 -1.0315 -0.9498 0.2613 C.ar 1 ****1 -0.0401 4 C4 0.2154 -0.3174 0.1651 C.ar 1 ****1 0.0046 5 C5 0.2841 1.0846 0.2418 C.ar 1 ****1 0.0449 6 C6 -0.8963 1.8220 0.3973 C.ar 1 ****1 -0.0389 7 C7 1.4347 -1.1291 -0.0778 C.2 1 ****1 -0.0109 8 C8 2.6232 -0.5046 0.0149 C.2 1 ****1 -0.0523 9 C9 2.7698 0.9400 0.4054 C.3 1 ****1 0.0589 10 N1 1.5546 1.6955 0.1491 N.am 1 ****1 -0.2614 11 C10 3.7890 1.6921 -0.4473 C.3 1 ****1 -0.0194 12 C11 3.3378 3.1454 -0.3222 C.3 1 ****1 0.0267 13 C12 1.8381 3.0203 -0.1754 C.2 1 ****1 0.2206 14 O1 1.0627 3.9568 -0.3465 O.2 1 ****1 -0.2752 15 C13 3.1467 1.0016 1.8982 C.3 1 ****1 -0.0395 16 C14 1.4683 -2.5715 -0.3928 C.ar 1 ****1 -0.0173 17 C15 1.4466 -3.0076 -1.7251 C.ar 1 ****1 -0.0513 18 C16 1.4824 -4.3731 -2.0149 C.ar 1 ****1 -0.0259 19 C17 1.5360 -5.2948 -0.9749 C.ar 1 ****1 0.1234 20 C18 1.5508 -4.8791 0.3515 C.ar 1 ****1 -0.0259 21 C19 1.5183 -3.5149 0.6447 C.ar 1 ****1 -0.0513 22 C20 -3.5489 -0.8899 0.4628 C.2 1 ****1 0.2466 23 O2 -4.4027 -0.3451 1.1639 O.2 1 ****1 -0.2700 24 F1 1.5743 -6.6038 -1.2554 F 1 ****1 -0.2055 25 N2 -3.8057 -2.0854 -0.1998 N.am 1 ****1 -0.2975 26 C21 -3.0144 -2.7863 -1.2086 C.3 1 ****1 0.0150 27 C22 -3.9216 -3.8894 -1.7401 C.3 1 ****1 -0.0357 28 C23 -4.8538 -4.1534 -0.5659 C.3 1 ****1 -0.0357 29 C24 -5.0786 -2.7598 -0.0005 C.3 1 ****1 0.0150 30 H -2.9976 1.7236 0.6021 H 1 ****1 0.0626 31 H -1.0733 -1.9810 0.2580 H 1 ****1 0.0632 32 H -0.8534 2.8513 0.4597 H 1 ****1 0.0636 33 H 3.4777 -1.0448 -0.1926 H 1 ****1 0.0599 34 H 3.7543 1.3652 -1.4655 H 1 ****1 0.0294 35 H 4.7993 1.5362 -0.1313 H 1 ****1 0.0294 36 H 3.5939 3.7049 -1.1975 H 1 ****1 0.0359 37 H 3.8009 3.6637 0.4914 H 1 ****1 0.0359 38 H 2.4181 0.4681 2.4723 H 1 ****1 0.0254 39 H 3.1744 2.0225 2.2172 H 1 ****1 0.0254 40 H 4.1092 0.5568 2.0417 H 1 ****1 0.0254 41 H 1.4042 -2.3187 -2.4923 H 1 ****1 0.0624 42 H 1.4692 -4.6964 -2.9949 H 1 ****1 0.0646 43 H 1.5857 -5.5740 1.1137 H 1 ****1 0.0646 44 H 1.5310 -3.1993 1.6272 H 1 ****1 0.0624 45 H -2.1336 -3.2055 -0.7687 H 1 ****1 0.0465 46 H -2.6898 -2.1283 -1.9874 H 1 ****1 0.0465 47 H -3.3588 -4.7645 -1.9899 H 1 ****1 0.0281 48 H -4.4369 -3.6187 -2.6379 H 1 ****1 0.0281 49 H -4.3928 -4.7936 0.1569 H 1 ****1 0.0281 50 H -5.7593 -4.6505 -0.8449 H 1 ****1 0.0281 51 H -5.3244 -2.8072 1.0398 H 1 ****1 0.0465 52 H -5.8913 -2.2507 -0.4752 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 25 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 20 43 1 48 21 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 @MOLECULE DC-LH-0000792 53 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1779 1.1680 0.0227 C.ar 1 ****1 -0.0478 2 C2 -2.2437 -0.2243 0.0803 C.ar 1 ****1 0.0376 3 C3 -1.0518 -0.9667 0.0866 C.ar 1 ****1 -0.0401 4 C4 0.2017 -0.3322 0.0176 C.ar 1 ****1 0.0046 5 C5 0.2585 1.0778 0.0005 C.ar 1 ****1 0.0449 6 C6 -0.9346 1.8121 -0.0284 C.ar 1 ****1 -0.0389 7 C7 1.4513 -1.1256 -0.1335 C.2 1 ****1 -0.0109 8 C8 2.6249 -0.4795 0.0163 C.2 1 ****1 -0.0523 9 C9 2.7248 0.9707 0.3983 C.3 1 ****1 0.0589 10 N1 1.5299 1.7009 0.0043 N.am 1 ****1 -0.2614 11 C10 3.8160 1.7308 -0.3584 C.3 1 ****1 -0.0194 12 C11 3.3311 3.1767 -0.3035 C.3 1 ****1 0.0267 13 C12 1.8237 3.0318 -0.3114 C.2 1 ****1 0.2206 14 O1 1.0640 3.9482 -0.5692 O.2 1 ****1 -0.2752 15 C13 2.9670 1.0630 1.9189 C.3 1 ****1 -0.0395 16 C14 1.5297 -2.5528 -0.5025 C.ar 1 ****1 -0.0173 17 C15 1.5296 -2.9213 -1.8561 C.ar 1 ****1 -0.0513 18 C16 1.5997 -4.2677 -2.2173 C.ar 1 ****1 -0.0259 19 C17 1.6703 -5.2398 -1.2262 C.ar 1 ****1 0.1234 20 C18 1.6764 -4.8917 0.1201 C.ar 1 ****1 -0.0259 21 C19 1.6087 -3.5451 0.4850 C.ar 1 ****1 -0.0513 22 C20 -3.5317 -0.9549 0.2546 C.2 1 ****1 0.2468 23 O2 -3.5155 -1.9555 0.9720 O.2 1 ****1 -0.2700 24 F1 1.7337 -6.5317 -1.5743 F 1 ****1 -0.2055 25 N2 -4.7076 -0.4970 -0.3520 N.am 1 ****1 -0.2932 26 C21 -5.9297 -1.2664 -0.0861 C.3 1 ****1 0.0385 27 C22 -6.1343 -2.3277 -1.1767 C.3 1 ****1 0.0635 28 O3 -6.1574 -1.7236 -2.4851 O.3 1 ****1 -0.3767 29 C23 -4.9453 -0.9921 -2.7409 C.3 1 ****1 0.0635 30 C24 -4.7368 0.1082 -1.6893 C.3 1 ****1 0.0385 31 H -3.0468 1.7248 0.0178 H 1 ****1 0.0626 32 H -1.0963 -1.9962 0.1430 H 1 ****1 0.0632 33 H -0.8971 2.8417 -0.0882 H 1 ****1 0.0636 34 H 3.4983 -1.0068 -0.1392 H 1 ****1 0.0599 35 H 3.8915 1.3890 -1.3696 H 1 ****1 0.0294 36 H 4.7907 1.5974 0.0622 H 1 ****1 0.0294 37 H 3.6688 3.7281 -1.1560 H 1 ****1 0.0359 38 H 3.6985 3.7124 0.5468 H 1 ****1 0.0359 39 H 2.1978 0.5280 2.4357 H 1 ****1 0.0254 40 H 2.9520 2.0894 2.2208 H 1 ****1 0.0254 41 H 3.9191 0.6356 2.1550 H 1 ****1 0.0254 42 H 1.4775 -2.1947 -2.5871 H 1 ****1 0.0624 43 H 1.5992 -4.5395 -3.2129 H 1 ****1 0.0646 44 H 1.7306 -5.6239 0.8453 H 1 ****1 0.0646 45 H 1.6169 -3.2802 1.4824 H 1 ****1 0.0624 46 H -6.7697 -0.6037 -0.0756 H 1 ****1 0.0487 47 H -5.8373 -1.7530 0.8624 H 1 ****1 0.0487 48 H -7.0635 -2.8302 -1.0065 H 1 ****1 0.0575 49 H -5.3207 -3.0214 -1.1351 H 1 ****1 0.0575 50 H -5.0049 -0.5433 -3.7104 H 1 ****1 0.0575 51 H -4.1197 -1.6711 -2.6935 H 1 ****1 0.0575 52 H -5.5401 0.8127 -1.7451 H 1 ****1 0.0487 53 H -3.8105 0.6105 -1.8753 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 25 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 @MOLECULE DC-LH-0000793 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7104 1.4410 -0.5986 C.ar 1 ****1 -0.0478 2 C2 -1.9695 0.1512 -0.1394 C.ar 1 ****1 0.0376 3 C3 -0.8830 -0.7056 0.1090 C.ar 1 ****1 -0.0401 4 C4 0.4391 -0.2353 0.0219 C.ar 1 ****1 0.0046 5 C5 0.6593 1.1373 -0.2289 C.ar 1 ****1 0.0449 6 C6 -0.4163 1.9524 -0.5784 C.ar 1 ****1 -0.0389 7 C7 1.6057 -1.1606 0.0851 C.2 1 ****1 -0.0109 8 C8 2.8201 -0.6043 0.2796 C.2 1 ****1 -0.0523 9 C9 3.0266 0.8723 0.4946 C.3 1 ****1 0.0589 10 N1 1.9752 1.6395 -0.1496 N.am 1 ****1 -0.2614 11 C10 4.2705 1.4325 -0.1986 C.3 1 ****1 -0.0194 12 C11 3.9329 2.9086 -0.3831 C.3 1 ****1 0.0267 13 C12 2.4319 2.8941 -0.5741 C.2 1 ****1 0.2206 14 O1 1.8070 3.8359 -1.0220 O.2 1 ****1 -0.2752 15 C13 3.0798 1.1553 2.0102 C.3 1 ****1 -0.0395 16 C14 1.5731 -2.6241 -0.1382 C.ar 1 ****1 -0.0173 17 C15 1.4532 -3.5108 0.9415 C.ar 1 ****1 -0.0513 18 C16 1.4375 -4.8919 0.7221 C.ar 1 ****1 -0.0259 19 C17 1.5430 -5.3850 -0.5735 C.ar 1 ****1 0.1234 20 C18 1.6682 -4.5234 -1.6562 C.ar 1 ****1 -0.0259 21 C19 1.6857 -3.1420 -1.4394 C.ar 1 ****1 -0.0513 22 C20 -3.3604 -0.3715 0.0108 C.2 1 ****1 0.2466 23 O2 -3.5196 -1.5821 -0.1519 O.2 1 ****1 -0.2700 24 F1 1.5265 -6.7087 -0.7804 F 1 ****1 -0.2055 25 N2 -4.4308 0.4849 0.3095 N.am 1 ****1 -0.2975 26 C21 -5.7731 -0.0933 0.3762 C.3 1 ****1 0.0157 27 C22 -6.8091 0.8212 -0.2836 C.3 1 ****1 -0.0242 28 C23 -6.7196 2.2744 0.1947 C.3 1 ****1 0.0593 29 C24 -5.2710 2.7771 0.1856 C.3 1 ****1 -0.0242 30 C25 -4.3379 1.8141 0.9198 C.3 1 ****1 0.0157 31 C26 -7.3495 2.4211 1.5695 C.2 1 ****1 0.3100 32 O3 -8.6730 2.7150 1.4540 O.3 1 ****1 -0.4677 33 O4 -6.7632 2.2698 2.6324 O.2 1 ****1 -0.2505 34 C27 -9.3454 2.8219 2.7099 C.3 1 ****1 0.0817 35 H -2.4846 2.0218 -0.9567 H 1 ****1 0.0626 36 H -1.0580 -1.6917 0.3583 H 1 ****1 0.0632 37 H -0.2519 2.9412 -0.8237 H 1 ****1 0.0636 38 H 3.6477 -1.2208 0.2812 H 1 ****1 0.0599 39 H 4.4313 0.9549 -1.1425 H 1 ****1 0.0294 40 H 5.1690 1.2746 0.3606 H 1 ****1 0.0294 41 H 4.4260 3.3111 -1.2432 H 1 ****1 0.0359 42 H 4.2472 3.5185 0.4379 H 1 ****1 0.0359 43 H 2.2037 0.7575 2.4783 H 1 ****1 0.0254 44 H 3.1234 2.2118 2.1744 H 1 ****1 0.0254 45 H 3.9492 0.6931 2.4290 H 1 ****1 0.0254 46 H 1.3761 -3.1424 1.9025 H 1 ****1 0.0624 47 H 1.3479 -5.5422 1.5184 H 1 ****1 0.0646 48 H 1.7477 -4.9002 -2.6137 H 1 ****1 0.0646 49 H 1.7819 -2.4986 -2.2405 H 1 ****1 0.0624 50 H -6.0395 -0.2375 1.4024 H 1 ****1 0.0465 51 H -5.7645 -1.0258 -0.1486 H 1 ****1 0.0465 52 H -7.7860 0.4478 -0.0576 H 1 ****1 0.0288 53 H -6.6128 0.8189 -1.3355 H 1 ****1 0.0288 54 H -7.2700 2.8855 -0.4898 H 1 ****1 0.0414 55 H -5.2317 3.7326 0.6656 H 1 ****1 0.0288 56 H -4.9470 2.8477 -0.8317 H 1 ****1 0.0288 57 H -4.6241 1.7549 1.9491 H 1 ****1 0.0465 58 H -3.3310 2.1695 0.8499 H 1 ****1 0.0465 59 H -10.3767 3.0534 2.5437 H 1 ****1 0.0661 60 H -8.8945 3.5991 3.2908 H 1 ****1 0.0661 61 H -9.2685 1.8932 3.2358 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 31 1 34 29 30 1 35 30 25 1 36 31 32 1 37 31 33 2 38 32 34 1 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 34 59 1 64 34 60 1 65 34 61 1 @MOLECULE DC-LH-0000794 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2858 1.1158 0.2693 C.ar 1 ****1 -0.0478 2 C2 -2.3657 -0.2696 0.1237 C.ar 1 ****1 0.0376 3 C3 -1.1829 -1.0201 0.0349 C.ar 1 ****1 -0.0401 4 C4 0.0740 -0.3897 0.0522 C.ar 1 ****1 0.0046 5 C5 0.1296 1.0188 0.1144 C.ar 1 ****1 0.0449 6 C6 -1.0513 1.7607 0.2089 C.ar 1 ****1 -0.0389 7 C7 1.3300 -1.1803 -0.0522 C.2 1 ****1 -0.0109 8 C8 2.4972 -0.5275 0.1214 C.2 1 ****1 -0.0523 9 C9 2.5967 0.9338 0.4556 C.3 1 ****1 0.0589 10 N1 1.3915 1.6506 0.0815 N.am 1 ****1 -0.2614 11 C10 3.6585 1.6791 -0.3514 C.3 1 ****1 -0.0194 12 C11 3.1678 3.1250 -0.3183 C.3 1 ****1 0.0267 13 C12 1.6671 2.9713 -0.2783 C.2 1 ****1 0.2206 14 O1 0.8855 3.8799 -0.5455 O.2 1 ****1 -0.2752 15 C13 2.8608 1.0799 1.9686 C.3 1 ****1 -0.0395 16 C14 1.4267 -2.6373 -0.2693 C.ar 1 ****1 -0.0173 17 C15 1.4016 -3.5141 0.8265 C.ar 1 ****1 -0.0513 18 C16 1.4994 -4.8921 0.6256 C.ar 1 ****1 -0.0259 19 C17 1.6248 -5.3880 -0.6668 C.ar 1 ****1 0.1234 20 C18 1.6550 -4.5329 -1.7631 C.ar 1 ****1 -0.0259 21 C19 1.5566 -3.1539 -1.5658 C.ar 1 ****1 -0.0513 22 C20 -3.6722 -0.9861 0.1487 C.2 1 ****1 0.2470 23 O2 -3.6938 -2.0972 0.6773 O.2 1 ****1 -0.2700 24 F1 1.7196 -6.7102 -0.8592 F 1 ****1 -0.2055 25 N2 -4.8167 -0.3866 -0.3830 N.am 1 ****1 -0.2874 26 C21 -6.0919 -1.1001 -0.2577 C.3 1 ****1 0.0552 27 C22 -6.5342 -1.6864 -1.6135 C.3 1 ****1 -0.0174 28 N3 -6.5849 -0.6734 -2.6914 N.4 1 ****1 0.2292 29 C23 -5.2779 0.0024 -2.7875 C.3 1 ****1 -0.0174 30 C24 -4.8244 0.6214 -1.4525 C.3 1 ****1 0.0552 31 H -3.1453 1.6661 0.4226 H 1 ****1 0.0626 32 H -1.2364 -2.0477 -0.0442 H 1 ****1 0.0632 33 H -1.0091 2.7915 0.2341 H 1 ****1 0.0636 34 H 3.3733 -1.0632 0.0188 H 1 ****1 0.0599 35 H 3.7053 1.3123 -1.3555 H 1 ****1 0.0294 36 H 4.6461 1.5611 0.0431 H 1 ****1 0.0294 37 H 3.4771 3.6565 -1.1939 H 1 ****1 0.0359 38 H 3.5573 3.6844 0.5065 H 1 ****1 0.0359 39 H 2.1075 0.5517 2.5148 H 1 ****1 0.0254 40 H 2.8357 2.1154 2.2367 H 1 ****1 0.0254 41 H 3.8225 0.6738 2.2036 H 1 ****1 0.0254 42 H 1.3107 -3.1389 1.7835 H 1 ****1 0.0624 43 H 1.4787 -5.5376 1.4305 H 1 ****1 0.0646 44 H 1.7495 -4.9152 -2.7170 H 1 ****1 0.0646 45 H 1.5796 -2.5145 -2.3755 H 1 ****1 0.0624 46 H -6.8408 -0.4195 0.0899 H 1 ****1 0.0517 47 H -5.9649 -1.9049 0.4359 H 1 ****1 0.0517 48 H -7.5092 -2.1123 -1.4994 H 1 ****1 0.0829 49 H -5.8092 -2.4204 -1.8972 H 1 ****1 0.0829 50 H -7.3087 0.0133 -2.4798 H 1 ****1 0.2015 51 H -6.7997 -1.1290 -3.5784 H 1 ****1 0.2015 52 H -5.3488 0.7807 -3.5182 H 1 ****1 0.0829 53 H -4.5537 -0.7361 -3.0616 H 1 ****1 0.0829 54 H -5.4965 1.4101 -1.1857 H 1 ****1 0.0517 55 H -3.8312 1.0013 -1.5716 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 25 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 @MOLECULE DC-LH-0000795 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9656 1.4861 0.0519 C.ar 1 ****1 -0.0478 2 C2 -2.1762 0.1094 -0.0322 C.ar 1 ****1 0.0376 3 C3 -1.0683 -0.7588 -0.0644 C.ar 1 ****1 -0.0401 4 C4 0.2471 -0.2573 -0.0284 C.ar 1 ****1 0.0046 5 C5 0.4333 1.1455 0.0079 C.ar 1 ****1 0.0449 6 C6 -0.6724 2.0013 0.0242 C.ar 1 ****1 -0.0389 7 C7 1.4326 -1.1636 -0.0825 C.2 1 ****1 -0.0109 8 C8 2.6425 -0.6079 0.1510 C.2 1 ****1 -0.0523 9 C9 2.8589 0.8465 0.4853 C.3 1 ****1 0.0589 10 N1 1.7473 1.6585 0.0310 N.am 1 ****1 -0.2614 11 C10 4.0303 1.4893 -0.2627 C.3 1 ****1 -0.0194 12 C11 3.6663 2.9724 -0.2809 C.3 1 ****1 0.0267 13 C12 2.1538 2.9504 -0.3272 C.2 1 ****1 0.2206 14 O1 1.4794 3.9103 -0.6479 O.2 1 ****1 -0.2752 15 C13 3.0562 0.9961 2.0094 C.3 1 ****1 -0.0395 16 C14 1.4253 -2.6260 -0.3430 C.ar 1 ****1 -0.0173 17 C15 1.5863 -3.1180 -1.6486 C.ar 1 ****1 -0.0513 18 C16 1.6525 -4.4963 -1.8867 C.ar 1 ****1 -0.0259 19 C17 1.5454 -5.3841 -0.8232 C.ar 1 ****1 0.1234 20 C18 1.3661 -4.9202 0.4741 C.ar 1 ****1 -0.0259 21 C19 1.3120 -3.5421 0.7161 C.ar 1 ****1 -0.0513 22 C20 -3.5551 -0.4589 0.0239 C.2 1 ****1 0.2470 23 O2 -3.7001 -1.5228 0.6249 O.2 1 ****1 -0.2700 24 F1 1.6204 -6.7025 -1.0511 F 1 ****1 -0.2055 25 N2 -4.6295 0.2366 -0.5470 N.am 1 ****1 -0.2874 26 C21 -5.9707 -0.3425 -0.4095 C.3 1 ****1 0.0552 27 C22 -6.3847 -1.1044 -1.6908 C.3 1 ****1 -0.0159 28 N3 -6.2140 -0.3511 -2.9589 N.4 1 ****1 0.2353 29 C23 -4.8744 0.2721 -3.0012 C.3 1 ****1 -0.0159 30 C24 -4.5117 1.0819 -1.7412 C.3 1 ****1 0.0552 31 C25 -7.2707 0.6382 -3.1569 C.3 1 ****1 -0.0430 32 H -2.7717 2.1252 0.1349 H 1 ****1 0.0626 33 H -1.2225 -1.7780 -0.1153 H 1 ****1 0.0632 34 H -0.5287 3.0232 0.0158 H 1 ****1 0.0636 35 H 3.4724 -1.2190 0.0970 H 1 ****1 0.0599 36 H 4.1087 1.1019 -1.2570 H 1 ****1 0.0294 37 H 4.9767 1.2967 0.1979 H 1 ****1 0.0294 38 H 4.0706 3.4572 -1.1449 H 1 ****1 0.0359 39 H 4.0550 3.5125 0.5570 H 1 ****1 0.0359 40 H 2.2328 0.5439 2.5217 H 1 ****1 0.0254 41 H 3.1068 2.0345 2.2623 H 1 ****1 0.0254 42 H 3.9657 0.5134 2.3004 H 1 ****1 0.0254 43 H 1.6563 -2.4582 -2.4390 H 1 ****1 0.0624 44 H 1.7802 -4.8510 -2.8474 H 1 ****1 0.0646 45 H 1.2734 -5.5880 1.2555 H 1 ****1 0.0646 46 H 1.1877 -3.1964 1.6805 H 1 ****1 0.0624 47 H -6.6735 0.4437 -0.2284 H 1 ****1 0.0517 48 H -5.9594 -1.0338 0.4071 H 1 ****1 0.0517 49 H -7.4176 -1.3684 -1.5995 H 1 ****1 0.0830 50 H -5.7311 -1.9490 -1.7576 H 1 ****1 0.0830 51 H -6.2901 -1.0132 -3.7311 H 1 ****1 0.2032 52 H -4.8373 0.9298 -3.8444 H 1 ****1 0.0830 53 H -4.1664 -0.5275 -3.0660 H 1 ****1 0.0830 54 H -5.1772 1.9149 -1.6521 H 1 ****1 0.0517 55 H -3.5031 1.4289 -1.8264 H 1 ****1 0.0517 56 H -7.2349 1.3609 -2.3686 H 1 ****1 0.0778 57 H -8.2226 0.1496 -3.1498 H 1 ****1 0.0778 58 H -7.1284 1.1287 -4.0971 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 31 1 34 29 30 1 35 30 25 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 31 58 1 @MOLECULE DC-LH-0000796 53 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9130 1.4009 0.5740 C.ar 1 ****1 -0.0478 2 C2 -2.0703 0.0086 0.5818 C.ar 1 ****1 0.0376 3 C3 -0.9641 -0.7960 0.2898 C.ar 1 ****1 -0.0401 4 C4 0.3149 -0.2342 0.1302 C.ar 1 ****1 0.0046 5 C5 0.4654 1.1690 0.1893 C.ar 1 ****1 0.0449 6 C6 -0.6581 1.9795 0.3606 C.ar 1 ****1 -0.0389 7 C7 1.4924 -1.0957 -0.1651 C.2 1 ****1 -0.0109 8 C8 2.7123 -0.5321 -0.0401 C.2 1 ****1 -0.0523 9 C9 2.9277 0.8976 0.3854 C.3 1 ****1 0.0589 10 N1 1.7667 1.7106 0.0638 N.am 1 ****1 -0.2614 11 C10 4.0324 1.6078 -0.3977 C.3 1 ****1 -0.0194 12 C11 3.6358 3.0767 -0.3089 C.3 1 ****1 0.0267 13 C12 2.1252 3.0214 -0.2422 C.2 1 ****1 0.2206 14 O1 1.4044 3.9943 -0.4406 O.2 1 ****1 -0.2752 15 C13 3.2206 0.9488 1.8990 C.3 1 ****1 -0.0395 16 C14 1.4573 -2.5112 -0.5930 C.ar 1 ****1 -0.0173 17 C15 1.4094 -2.8268 -1.9597 C.ar 1 ****1 -0.0513 18 C16 1.4284 -4.1600 -2.3778 C.ar 1 ****1 -0.0259 19 C17 1.4858 -5.1748 -1.4303 C.ar 1 ****1 0.1234 20 C18 1.5145 -4.8826 -0.0712 C.ar 1 ****1 -0.0259 21 C19 1.5029 -3.5494 0.3499 C.ar 1 ****1 -0.0513 22 C20 -3.4431 -0.5400 0.7885 C.2 1 ****1 0.2467 23 O2 -4.3838 0.1584 0.4068 O.2 1 ****1 -0.2700 24 F1 1.5196 -6.4523 -1.8318 F 1 ****1 -0.2055 25 N2 -3.6561 -1.7916 1.3857 N.am 1 ****1 -0.2960 26 C21 -5.0513 -2.2334 1.5099 C.3 1 ****1 0.0240 27 C22 -5.6802 -1.8426 2.8525 C.3 1 ****1 0.0096 28 S1 -4.7474 -2.4863 4.2930 S.3 1 ****1 -0.1577 29 C23 -3.0700 -1.9754 3.7870 C.3 1 ****1 0.0096 30 C24 -2.7587 -2.4254 2.3600 C.3 1 ****1 0.0240 31 H -2.7339 2.0072 0.7277 H 1 ****1 0.0626 32 H -1.0884 -1.8156 0.1901 H 1 ****1 0.0632 33 H -0.5624 3.0065 0.3296 H 1 ****1 0.0636 34 H 3.5414 -1.1107 -0.2468 H 1 ****1 0.0599 35 H 4.0542 1.2774 -1.4152 H 1 ****1 0.0294 36 H 5.0110 1.4140 -0.0108 H 1 ****1 0.0294 37 H 3.9626 3.6157 -1.1736 H 1 ****1 0.0359 38 H 4.0753 3.5811 0.5261 H 1 ****1 0.0359 39 H 2.4387 0.4480 2.4307 H 1 ****1 0.0254 40 H 3.2722 1.9689 2.2180 H 1 ****1 0.0254 41 H 4.1540 0.4652 2.0983 H 1 ****1 0.0254 42 H 1.3599 -2.0701 -2.6597 H 1 ****1 0.0624 43 H 1.3998 -4.3895 -3.3836 H 1 ****1 0.0646 44 H 1.5443 -5.6457 0.6230 H 1 ****1 0.0646 45 H 1.5278 -3.3282 1.3576 H 1 ****1 0.0624 46 H -5.0825 -3.2987 1.4149 H 1 ****1 0.0473 47 H -5.6127 -1.7498 0.7380 H 1 ****1 0.0473 48 H -6.6760 -2.2323 2.8891 H 1 ****1 0.0392 49 H -5.6675 -0.7745 2.9137 H 1 ****1 0.0392 50 H -2.3565 -2.4128 4.4538 H 1 ****1 0.0392 51 H -3.0171 -0.9073 3.8232 H 1 ****1 0.0392 52 H -2.8732 -3.4875 2.2980 H 1 ****1 0.0473 53 H -1.7551 -2.1352 2.1289 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 25 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 20 44 1 49 21 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 29 50 1 55 29 51 1 56 30 52 1 57 30 53 1 @MOLECULE DC-LH-0000797 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2266 0.9403 0.6753 C.ar 1 ****1 -0.0478 2 C2 -2.2566 -0.4414 0.4608 C.ar 1 ****1 0.0377 3 C3 -1.0623 -1.1277 0.1738 C.ar 1 ****1 -0.0401 4 C4 0.1667 -0.4497 0.1072 C.ar 1 ****1 0.0046 5 C5 0.1781 0.9491 0.3437 C.ar 1 ****1 0.0449 6 C6 -1.0145 1.6249 0.6243 C.ar 1 ****1 -0.0389 7 C7 1.4236 -1.1545 -0.2880 C.2 1 ****1 -0.0109 8 C8 2.5742 -0.4564 -0.1731 C.2 1 ****1 -0.0523 9 C9 2.6668 0.9452 0.3726 C.3 1 ****1 0.0589 10 N1 1.4047 1.6450 0.2491 N.am 1 ****1 -0.2614 11 C10 3.5979 1.8531 -0.4340 C.3 1 ****1 -0.0194 12 C11 3.0636 3.2529 -0.1472 C.3 1 ****1 0.0267 13 C12 1.5789 3.0216 0.0554 C.2 1 ****1 0.2206 14 O1 0.7502 3.9108 0.0211 O.2 1 ****1 -0.2752 15 C13 3.1177 0.8865 1.8470 C.3 1 ****1 -0.0395 16 C14 1.5542 -2.5477 -0.7960 C.ar 1 ****1 -0.0173 17 C15 1.7762 -3.6170 0.0890 C.ar 1 ****1 -0.0513 18 C16 1.9713 -4.9177 -0.3953 C.ar 1 ****1 -0.0259 19 C17 1.9257 -5.1571 -1.7629 C.ar 1 ****1 0.1234 20 C18 1.6945 -4.1189 -2.6563 C.ar 1 ****1 -0.0259 21 C19 1.5205 -2.8140 -2.1752 C.ar 1 ****1 -0.0513 22 C20 -3.5418 -1.2050 0.4829 C.2 1 ****1 0.2483 23 O2 -3.6285 -2.2111 -0.2148 O.2 1 ****1 -0.2699 24 F1 2.1125 -6.4013 -2.2250 F 1 ****1 -0.2055 25 N2 -4.5144 -0.6978 1.3248 N.am 1 ****1 -0.2815 26 C21 -5.8229 -1.1829 1.5307 C.ar 1 ****1 0.0337 27 C22 -6.3553 -2.3056 0.8962 C.ar 1 ****1 -0.0405 28 C23 -7.6737 -2.7015 1.1499 C.ar 1 ****1 -0.0600 29 C24 -8.4688 -1.9778 2.0363 C.ar 1 ****1 -0.0616 30 C25 -7.9437 -0.8621 2.6809 C.ar 1 ****1 -0.0600 31 C26 -6.6269 -0.4696 2.4309 C.ar 1 ****1 -0.0405 32 H -3.1012 1.4519 0.8712 H 1 ****1 0.0626 33 H -1.0894 -2.1462 0.0096 H 1 ****1 0.0632 34 H -0.9959 2.6425 0.7954 H 1 ****1 0.0636 35 H 3.4475 -0.9130 -0.4793 H 1 ****1 0.0599 36 H 3.5411 1.6283 -1.4786 H 1 ****1 0.0294 37 H 4.6278 1.7368 -0.1682 H 1 ****1 0.0294 38 H 3.2406 3.9081 -0.9744 H 1 ****1 0.0359 39 H 3.5346 3.7179 0.6935 H 1 ****1 0.0359 40 H 2.4575 0.2487 2.3967 H 1 ****1 0.0254 41 H 3.0944 1.8705 2.2665 H 1 ****1 0.0254 42 H 4.1138 0.4995 1.9001 H 1 ****1 0.0254 43 H 1.7958 -3.4425 1.1060 H 1 ****1 0.0624 44 H 2.1481 -5.6941 0.2612 H 1 ****1 0.0646 45 H 1.6511 -4.3075 -3.6700 H 1 ****1 0.0646 46 H 1.3660 -2.0407 -2.8409 H 1 ****1 0.0624 47 H -4.2627 0.0998 1.8442 H 1 ****1 0.1551 48 H -5.7744 -2.8468 0.2369 H 1 ****1 0.0636 49 H -8.0592 -3.5342 0.6776 H 1 ****1 0.0618 50 H -9.4430 -2.2681 2.2139 H 1 ****1 0.0618 51 H -8.5263 -0.3256 3.3426 H 1 ****1 0.0618 52 H -6.2408 0.3559 2.9150 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 26 ar 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 20 45 1 50 21 46 1 51 25 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 31 52 1 @MOLECULE DC-LH-0000798 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3392 0.8455 0.7312 C.ar 1 ****1 -0.0478 2 C2 -2.3440 -0.5206 0.4540 C.ar 1 ****1 0.0377 3 C3 -1.1388 -1.2054 0.2441 C.ar 1 ****1 -0.0401 4 C4 0.0828 -0.5147 0.2526 C.ar 1 ****1 0.0046 5 C5 0.0692 0.8827 0.4546 C.ar 1 ****1 0.0449 6 C6 -1.1372 1.5449 0.7119 C.ar 1 ****1 -0.0389 7 C7 1.3609 -1.2169 -0.0343 C.2 1 ****1 -0.0109 8 C8 2.5020 -0.5044 0.0509 C.2 1 ****1 -0.0523 9 C9 2.5652 0.9347 0.4807 C.3 1 ****1 0.0589 10 N1 1.2822 1.5942 0.3485 N.am 1 ****1 -0.2614 11 C10 3.4557 1.7998 -0.4117 C.3 1 ****1 -0.0194 12 C11 2.8921 3.2045 -0.2127 C.3 1 ****1 0.0267 13 C12 1.4217 2.9503 0.0296 C.2 1 ****1 0.2206 14 O1 0.5644 3.8074 -0.0800 O.2 1 ****1 -0.2752 15 C13 3.0470 0.9856 1.9438 C.3 1 ****1 -0.0395 16 C14 1.5149 -2.6505 -0.3526 C.ar 1 ****1 -0.0173 17 C15 1.6635 -3.5863 0.6833 C.ar 1 ****1 -0.0513 18 C16 1.8077 -4.9432 0.3884 C.ar 1 ****1 -0.0259 19 C17 1.8062 -5.3588 -0.9379 C.ar 1 ****1 0.1234 20 C18 1.6681 -4.4436 -1.9761 C.ar 1 ****1 -0.0259 21 C19 1.5238 -3.0855 -1.6847 C.ar 1 ****1 -0.0513 22 C20 -3.6195 -1.2697 0.3666 C.2 1 ****1 0.2483 23 O2 -3.6249 -2.4395 0.7292 O.2 1 ****1 -0.2699 24 F1 1.9409 -6.6611 -1.2207 F 1 ****1 -0.2055 25 N2 -4.6694 -0.5625 -0.1999 N.am 1 ****1 -0.2815 26 C21 -5.9751 -1.0513 -0.3968 C.ar 1 ****1 0.0337 27 C22 -6.4474 -2.2043 0.2281 C.ar 1 ****1 -0.0402 28 C23 -7.7194 -2.6971 -0.0567 C.ar 1 ****1 -0.0571 29 C24 -8.5389 -2.0443 -0.9789 C.ar 1 ****1 -0.0503 30 C25 -8.0922 -0.8529 -1.5615 C.ar 1 ****1 -0.0571 31 C26 -6.8202 -0.3525 -1.2648 C.ar 1 ****1 -0.0402 32 C27 -9.8924 -2.5948 -1.3078 C.3 1 ****1 -0.0397 33 H -3.2214 1.3345 0.9493 H 1 ****1 0.0626 34 H -1.1500 -2.2245 0.0821 H 1 ****1 0.0632 35 H -1.1345 2.5616 0.8889 H 1 ****1 0.0636 36 H 3.3867 -0.9759 -0.1941 H 1 ****1 0.0599 37 H 3.3810 1.4982 -1.4355 H 1 ****1 0.0294 38 H 4.4942 1.7261 -0.1647 H 1 ****1 0.0294 39 H 3.0397 3.8052 -1.0857 H 1 ****1 0.0359 40 H 3.3644 3.7390 0.5849 H 1 ****1 0.0359 41 H 2.4113 0.3746 2.5500 H 1 ****1 0.0254 42 H 3.0124 1.9955 2.2957 H 1 ****1 0.0254 43 H 4.0517 0.6221 2.0013 H 1 ****1 0.0254 44 H 1.6660 -3.2702 1.6657 H 1 ****1 0.0624 45 H 1.9147 -5.6322 1.1492 H 1 ****1 0.0646 46 H 1.6721 -4.7664 -2.9563 H 1 ****1 0.0646 47 H 1.4238 -2.4016 -2.4510 H 1 ****1 0.0624 48 H -4.4861 0.3605 -0.4892 H 1 ****1 0.1551 49 H -5.8489 -2.6980 0.9085 H 1 ****1 0.0636 50 H -8.0573 -3.5495 0.4169 H 1 ****1 0.0621 51 H -8.7052 -0.3402 -2.2144 H 1 ****1 0.0621 52 H -6.5046 0.5346 -1.6873 H 1 ****1 0.0636 53 H -10.0486 -3.5044 -0.7665 H 1 ****1 0.0278 54 H -9.9525 -2.7899 -2.3581 H 1 ****1 0.0278 55 H -10.6431 -1.8832 -1.0337 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 25 48 1 53 27 49 1 54 28 50 1 55 30 51 1 56 31 52 1 57 32 53 1 58 32 54 1 59 32 55 1 @MOLECULE DC-LH-0000799 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3608 0.8997 0.6529 C.ar 1 ****1 -0.0478 2 C2 -2.3878 -0.4868 0.4857 C.ar 1 ****1 0.0377 3 C3 -1.1788 -1.1961 0.3405 C.ar 1 ****1 -0.0401 4 C4 0.0566 -0.5232 0.2820 C.ar 1 ****1 0.0046 5 C5 0.0571 0.8860 0.4124 C.ar 1 ****1 0.0449 6 C6 -1.1461 1.5783 0.6128 C.ar 1 ****1 -0.0389 7 C7 1.3317 -1.2508 -0.0155 C.2 1 ****1 -0.0109 8 C8 2.4739 -0.5327 0.0519 C.2 1 ****1 -0.0523 9 C9 2.5508 0.9150 0.4691 C.3 1 ****1 0.0589 10 N1 1.2760 1.5903 0.3063 N.am 1 ****1 -0.2614 11 C10 3.4595 1.7728 -0.4143 C.3 1 ****1 -0.0194 12 C11 2.9142 3.1856 -0.2121 C.3 1 ****1 0.0267 13 C12 1.4340 2.9532 0.0080 C.2 1 ****1 0.2206 14 O1 0.5945 3.8307 -0.0907 O.2 1 ****1 -0.2752 15 C13 3.0152 0.9842 1.9388 C.3 1 ****1 -0.0395 16 C14 1.4840 -2.6903 -0.3692 C.ar 1 ****1 -0.0173 17 C15 1.6898 -3.6543 0.6333 C.ar 1 ****1 -0.0513 18 C16 1.8440 -5.0086 0.3056 C.ar 1 ****1 -0.0259 19 C17 1.7954 -5.4046 -1.0246 C.ar 1 ****1 0.1234 20 C18 1.6183 -4.4683 -2.0354 C.ar 1 ****1 -0.0259 21 C19 1.4707 -3.1121 -1.7098 C.ar 1 ****1 -0.0513 22 C20 -3.6851 -1.2274 0.4318 C.2 1 ****1 0.2483 23 O2 -3.6981 -2.3988 0.8188 O.2 1 ****1 -0.2699 24 F1 1.9263 -6.7017 -1.3362 F 1 ****1 -0.2055 25 N2 -4.7462 -0.5245 -0.1116 N.am 1 ****1 -0.2815 26 C21 -6.0687 -0.9709 -0.3275 C.ar 1 ****1 0.0338 27 C22 -6.5198 -2.2569 -0.0192 C.ar 1 ****1 -0.0378 28 C23 -7.8481 -2.6199 -0.2712 C.ar 1 ****1 -0.0247 29 C24 -8.7237 -1.6965 -0.8268 C.ar 1 ****1 0.1235 30 C25 -8.2959 -0.4149 -1.1424 C.ar 1 ****1 -0.0247 31 C26 -6.9686 -0.0537 -0.8947 C.ar 1 ****1 -0.0378 32 F2 -9.9954 -2.0451 -1.0614 F 1 ****1 -0.2055 33 H -3.2390 1.4196 0.8057 H 1 ****1 0.0626 34 H -1.1992 -2.2259 0.2758 H 1 ****1 0.0632 35 H -1.1307 2.6033 0.7319 H 1 ****1 0.0636 36 H 3.3551 -1.0074 -0.1994 H 1 ****1 0.0599 37 H 3.3869 1.4771 -1.4400 H 1 ****1 0.0294 38 H 4.4952 1.6835 -0.1610 H 1 ****1 0.0294 39 H 3.0836 3.7905 -1.0783 H 1 ****1 0.0359 40 H 3.3834 3.7062 0.5964 H 1 ****1 0.0359 41 H 2.3721 0.3808 2.5448 H 1 ****1 0.0254 42 H 2.9764 1.9984 2.2777 H 1 ****1 0.0254 43 H 4.0190 0.6214 2.0131 H 1 ****1 0.0254 44 H 1.7278 -3.3615 1.6221 H 1 ****1 0.0624 45 H 1.9929 -5.7082 1.0496 H 1 ****1 0.0646 46 H 1.5954 -4.7694 -3.0222 H 1 ****1 0.0646 47 H 1.3509 -2.4164 -2.4627 H 1 ****1 0.0624 48 H -4.5553 0.4029 -0.3814 H 1 ****1 0.1551 49 H -5.8704 -2.9428 0.3965 H 1 ****1 0.0637 50 H -8.1760 -3.5719 -0.0445 H 1 ****1 0.0647 51 H -8.9520 0.2657 -1.5564 H 1 ****1 0.0647 52 H -6.6461 0.8976 -1.1313 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 25 48 1 53 27 49 1 54 28 50 1 55 30 51 1 56 31 52 1 @MOLECULE DC-LH-0000800 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8827 1.0557 0.9605 C.ar 1 ****1 -0.0478 2 C2 -1.9520 -0.3384 0.9042 C.ar 1 ****1 0.0374 3 C3 -0.8067 -1.0732 0.5757 C.ar 1 ****1 -0.0401 4 C4 0.4216 -0.4329 0.3620 C.ar 1 ****1 0.0046 5 C5 0.4940 0.9742 0.4552 C.ar 1 ****1 0.0449 6 C6 -0.6666 1.7090 0.7293 C.ar 1 ****1 -0.0389 7 C7 1.6168 -1.2247 -0.0273 C.2 1 ****1 -0.0109 8 C8 2.8084 -0.5967 -0.0110 C.2 1 ****1 -0.0523 9 C9 2.9796 0.8340 0.4171 C.3 1 ****1 0.0589 10 N1 1.7490 1.5875 0.2532 N.am 1 ****1 -0.2614 11 C10 3.9501 1.6180 -0.4670 C.3 1 ****1 -0.0194 12 C11 3.4962 3.0626 -0.2832 C.3 1 ****1 0.0267 13 C12 2.0053 2.9285 -0.0526 C.2 1 ****1 0.2206 14 O1 1.2242 3.8594 -0.1423 O.2 1 ****1 -0.2752 15 C13 3.4369 0.8596 1.8897 C.3 1 ****1 -0.0395 16 C14 1.6277 -2.6534 -0.3999 C.ar 1 ****1 -0.0173 17 C15 1.4907 -3.0348 -1.7420 C.ar 1 ****1 -0.0513 18 C16 1.5077 -4.3869 -2.0909 C.ar 1 ****1 -0.0259 19 C17 1.6569 -5.3501 -1.0991 C.ar 1 ****1 0.1234 20 C18 1.7870 -4.9889 0.2370 C.ar 1 ****1 -0.0259 21 C19 1.7743 -3.6381 0.5890 C.ar 1 ****1 -0.0513 22 C20 -3.2447 -1.0325 1.1639 C.2 1 ****1 0.2444 23 O2 -4.3086 -0.4821 0.9139 O.2 1 ****1 -0.2702 24 F1 1.6771 -6.6462 -1.4360 F 1 ****1 -0.2055 25 N2 -3.1427 -2.2936 1.7157 N.am 1 ****1 -0.3072 26 C21 -4.3141 -3.0751 2.0346 C.3 1 ****1 0.0371 27 C22 -3.9426 -4.4054 2.6423 C.ar 1 ****1 -0.0303 28 C23 -3.7727 -4.5309 4.0293 C.ar 1 ****1 -0.0571 29 C24 -3.4648 -5.7687 4.6000 C.ar 1 ****1 -0.0615 30 C25 -3.3072 -6.8917 3.7905 C.ar 1 ****1 -0.0617 31 C26 -3.4437 -6.7748 2.4086 C.ar 1 ****1 -0.0615 32 C27 -3.7533 -5.5377 1.8360 C.ar 1 ****1 -0.0571 33 H -2.7301 1.6051 1.1730 H 1 ****1 0.0626 34 H -0.8675 -2.0998 0.4898 H 1 ****1 0.0632 35 H -0.6247 2.7397 0.7610 H 1 ****1 0.0636 36 H 3.6448 -1.1237 -0.3070 H 1 ****1 0.0599 37 H 3.8666 1.3165 -1.4903 H 1 ****1 0.0294 38 H 4.9760 1.4631 -0.2055 H 1 ****1 0.0294 39 H 3.6986 3.6431 -1.1590 H 1 ****1 0.0359 40 H 4.0017 3.5635 0.5159 H 1 ****1 0.0359 41 H 2.7439 0.3058 2.4880 H 1 ****1 0.0254 42 H 3.4754 1.8721 2.2336 H 1 ****1 0.0254 43 H 4.4086 0.4187 1.9692 H 1 ****1 0.0254 44 H 1.3773 -2.3154 -2.4732 H 1 ****1 0.0624 45 H 1.4100 -4.6695 -3.0786 H 1 ****1 0.0646 46 H 1.8923 -5.7142 0.9636 H 1 ****1 0.0646 47 H 1.8730 -3.3630 1.5787 H 1 ****1 0.0624 48 H -2.2506 -2.6689 1.8961 H 1 ****1 0.1493 49 H -4.8726 -3.2462 1.1381 H 1 ****1 0.0512 50 H -4.8968 -2.5310 2.7482 H 1 ****1 0.0512 51 H -3.8762 -3.7010 4.6340 H 1 ****1 0.0621 52 H -3.3539 -5.8512 5.6227 H 1 ****1 0.0618 53 H -3.0898 -7.8077 4.2132 H 1 ****1 0.0618 54 H -3.3161 -7.6033 1.8066 H 1 ****1 0.0618 55 H -3.8433 -5.4566 0.8111 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 27 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 20 46 1 51 21 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 28 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000801 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0339 1.1007 1.0836 C.ar 1 ****1 -0.0478 2 C2 -2.1257 -0.2850 0.9478 C.ar 1 ****1 0.0374 3 C3 -0.9723 -1.0267 0.6435 C.ar 1 ****1 -0.0401 4 C4 0.2673 -0.3996 0.4650 C.ar 1 ****1 0.0046 5 C5 0.3521 1.0001 0.6219 C.ar 1 ****1 0.0449 6 C6 -0.8030 1.7403 0.9129 C.ar 1 ****1 -0.0389 7 C7 1.4523 -1.2004 0.0460 C.2 1 ****1 -0.0109 8 C8 2.6470 -0.5781 0.0758 C.2 1 ****1 -0.0523 9 C9 2.8406 0.8408 0.5466 C.3 1 ****1 0.0589 10 N1 1.6125 1.6131 0.4609 N.am 1 ****1 -0.2614 11 C10 3.7705 1.6573 -0.3509 C.3 1 ****1 -0.0194 12 C11 3.3484 3.0978 -0.0713 C.3 1 ****1 0.0267 13 C12 1.8697 2.9633 0.2108 C.2 1 ****1 0.2206 14 O1 1.0942 3.9102 0.1911 O.2 1 ****1 -0.2752 15 C13 3.3688 0.8101 1.9956 C.3 1 ****1 -0.0395 16 C14 1.4305 -2.6130 -0.4119 C.ar 1 ****1 -0.0173 17 C15 1.2696 -2.9099 -1.7747 C.ar 1 ****1 -0.0513 18 C16 1.1942 -4.2382 -2.2084 C.ar 1 ****1 -0.0259 19 C17 1.2697 -5.2696 -1.2805 C.ar 1 ****1 0.1234 20 C18 1.4452 -4.9987 0.0712 C.ar 1 ****1 -0.0259 21 C19 1.5368 -3.6710 0.5060 C.ar 1 ****1 -0.0513 22 C20 -3.4513 -0.9592 1.1475 C.2 1 ****1 0.2444 23 O2 -4.3302 -0.4303 1.8135 O.2 1 ****1 -0.2702 24 F1 1.1715 -6.5403 -1.6940 F 1 ****1 -0.2055 25 N2 -3.5817 -2.1711 0.5176 N.am 1 ****1 -0.3072 26 C21 -4.7970 -2.9476 0.5651 C.3 1 ****1 0.0371 27 C22 -4.6215 -4.2137 -0.2340 C.ar 1 ****1 -0.0303 28 C23 -4.9477 -4.2445 -1.5966 C.ar 1 ****1 -0.0568 29 C24 -4.7329 -5.3990 -2.3549 C.ar 1 ****1 -0.0585 30 C25 -4.1756 -6.5396 -1.7677 C.ar 1 ****1 -0.0504 31 C26 -3.8338 -6.5061 -0.4108 C.ar 1 ****1 -0.0585 32 C27 -4.0485 -5.3523 0.3481 C.ar 1 ****1 -0.0568 33 C28 -3.9406 -7.7871 -2.5676 C.3 1 ****1 -0.0397 34 H -2.8754 1.6536 1.3103 H 1 ****1 0.0626 35 H -1.0395 -2.0523 0.5498 H 1 ****1 0.0632 36 H -0.7435 2.7668 1.0017 H 1 ****1 0.0636 37 H 3.4769 -1.1028 -0.2418 H 1 ****1 0.0599 38 H 3.6256 1.4081 -1.3813 H 1 ****1 0.0294 39 H 4.8070 1.4781 -0.1549 H 1 ****1 0.0294 40 H 3.5235 3.7229 -0.9220 H 1 ****1 0.0359 41 H 3.8935 3.5516 0.7298 H 1 ****1 0.0359 42 H 2.7042 0.2345 2.6054 H 1 ****1 0.0254 43 H 3.4265 1.8088 2.3753 H 1 ****1 0.0254 44 H 4.3421 0.3658 2.0111 H 1 ****1 0.0254 45 H 1.2064 -2.1426 -2.4619 H 1 ****1 0.0624 46 H 1.0830 -4.4506 -3.2122 H 1 ****1 0.0646 47 H 1.5076 -5.7724 0.7513 H 1 ****1 0.0646 48 H 1.6834 -3.4683 1.5072 H 1 ****1 0.0624 49 H -2.8145 -2.5255 0.0125 H 1 ****1 0.1493 50 H -5.6013 -2.3751 0.1526 H 1 ****1 0.0512 51 H -5.0187 -3.1975 1.5816 H 1 ****1 0.0512 52 H -5.3504 -3.4066 -2.0447 H 1 ****1 0.0621 53 H -4.9874 -5.4099 -3.3549 H 1 ****1 0.0620 54 H -3.4197 -7.3407 0.0332 H 1 ****1 0.0620 55 H -3.7828 -5.3388 1.3452 H 1 ****1 0.0621 56 H -4.2597 -7.6291 -3.5766 H 1 ****1 0.0278 57 H -4.4967 -8.5950 -2.1400 H 1 ****1 0.0278 58 H -2.8978 -8.0266 -2.5567 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 29 53 1 58 31 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE DC-LH-0000802 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3815 1.3912 0.9787 C.ar 1 ****1 -0.0478 2 C2 -1.5834 0.0082 0.9400 C.ar 1 ****1 0.0374 3 C3 -0.5153 -0.8365 0.6124 C.ar 1 ****1 -0.0401 4 C4 0.7533 -0.3077 0.3289 C.ar 1 ****1 0.0046 5 C5 0.9571 1.0877 0.4138 C.ar 1 ****1 0.0449 6 C6 -0.1209 1.9292 0.7036 C.ar 1 ****1 -0.0389 7 C7 1.8603 -1.1938 -0.1223 C.2 1 ****1 -0.0109 8 C8 3.1076 -0.6832 -0.0975 C.2 1 ****1 -0.0523 9 C9 3.4127 0.7036 0.4013 C.3 1 ****1 0.0589 10 N1 2.2669 1.5800 0.2208 N.am 1 ****1 -0.2614 11 C10 4.4859 1.4254 -0.4137 C.3 1 ****1 -0.0194 12 C11 4.1633 2.8994 -0.1844 C.3 1 ****1 0.0267 13 C12 2.6596 2.8969 -0.0216 C.2 1 ****1 0.2206 14 O1 1.9715 3.9049 -0.1044 O.2 1 ****1 -0.2752 15 C13 3.8155 0.6259 1.8881 C.3 1 ****1 -0.0395 16 C14 1.7132 -2.5741 -0.6263 C.ar 1 ****1 -0.0173 17 C15 1.4841 -2.8011 -1.9918 C.ar 1 ****1 -0.0513 18 C16 1.3388 -4.1042 -2.4727 C.ar 1 ****1 -0.0259 19 C17 1.4205 -5.1740 -1.5888 C.ar 1 ****1 0.1234 20 C18 1.6491 -4.9670 -0.2330 C.ar 1 ****1 -0.0259 21 C19 1.7994 -3.6652 0.2505 C.ar 1 ****1 -0.0513 22 C20 -2.9282 -0.5312 1.2895 C.2 1 ****1 0.2444 23 O2 -3.6825 0.1156 2.0062 O.2 1 ****1 -0.2702 24 F1 1.2774 -6.4230 -2.0507 F 1 ****1 -0.2055 25 N2 -3.2510 -1.7628 0.7612 N.am 1 ****1 -0.3072 26 C21 -4.5353 -2.3734 1.0099 C.3 1 ****1 0.0371 27 C22 -4.4303 -3.8773 0.9663 C.ar 1 ****1 -0.0301 28 C23 -4.0906 -4.5896 2.1286 C.ar 1 ****1 -0.0544 29 C24 -4.0182 -5.9833 2.1093 C.ar 1 ****1 -0.0261 30 C25 -4.2690 -6.6654 0.9256 C.ar 1 ****1 0.1234 31 C26 -4.5781 -5.9794 -0.2431 C.ar 1 ****1 -0.0261 32 C27 -4.6539 -4.5845 -0.2260 C.ar 1 ****1 -0.0544 33 F2 -4.2156 -8.0038 0.9113 F 1 ****1 -0.2055 34 H -2.1674 2.0183 1.2117 H 1 ****1 0.0626 35 H -0.6627 -1.8574 0.5790 H 1 ****1 0.0632 36 H 0.0145 2.9523 0.7145 H 1 ****1 0.0636 37 H 3.8874 -1.2687 -0.4354 H 1 ****1 0.0599 38 H 4.4143 1.1736 -1.4512 H 1 ****1 0.0294 39 H 5.4817 1.1630 -0.1230 H 1 ****1 0.0294 40 H 4.4582 3.4929 -1.0244 H 1 ****1 0.0359 41 H 4.6778 3.3181 0.6552 H 1 ****1 0.0359 42 H 3.0515 0.1179 2.4385 H 1 ****1 0.0254 43 H 3.9371 1.6154 2.2768 H 1 ****1 0.0254 44 H 4.7374 0.0907 1.9804 H 1 ****1 0.0254 45 H 1.4228 -2.0027 -2.6428 H 1 ****1 0.0624 46 H 1.1719 -4.2717 -3.4772 H 1 ****1 0.0646 47 H 1.7073 -5.7703 0.4122 H 1 ****1 0.0646 48 H 1.9742 -3.5061 1.2550 H 1 ****1 0.0624 49 H -2.5923 -2.2356 0.2028 H 1 ****1 0.1493 50 H -5.2289 -2.0483 0.2629 H 1 ****1 0.0512 51 H -4.8716 -2.0810 1.9827 H 1 ****1 0.0512 52 H -3.8932 -4.0785 3.0031 H 1 ****1 0.0622 53 H -3.7800 -6.5032 2.9683 H 1 ****1 0.0646 54 H -4.7507 -6.4976 -1.1187 H 1 ****1 0.0646 55 H -4.8752 -4.0715 -1.0937 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 29 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000803 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1929 0.9014 1.0772 C.ar 1 ****1 -0.0478 2 C2 -2.2686 -0.4670 0.8098 C.ar 1 ****1 0.0374 3 C3 -1.1011 -1.1753 0.4848 C.ar 1 ****1 -0.0401 4 C4 0.1401 -0.5188 0.3905 C.ar 1 ****1 0.0046 5 C5 0.1918 0.8751 0.6218 C.ar 1 ****1 0.0449 6 C6 -0.9722 1.5677 0.9681 C.ar 1 ****1 -0.0389 7 C7 1.3662 -1.2525 -0.0228 C.2 1 ****1 -0.0109 8 C8 2.5390 -0.5879 0.0212 C.2 1 ****1 -0.0523 9 C9 2.6864 0.8238 0.5131 C.3 1 ****1 0.0589 10 N1 1.4271 1.5424 0.4693 N.am 1 ****1 -0.2614 11 C10 3.5697 1.6955 -0.3847 C.3 1 ****1 -0.0194 12 C11 3.0873 3.1078 -0.0787 C.3 1 ****1 0.0267 13 C12 1.6163 2.9107 0.2279 C.2 1 ****1 0.2206 14 O1 0.7997 3.8147 0.2228 O.2 1 ****1 -0.2752 15 C13 3.2412 0.7938 1.9507 C.3 1 ****1 -0.0395 16 C14 1.4402 -2.6668 -0.4468 C.ar 1 ****1 -0.0173 17 C15 1.6273 -3.6789 0.5076 C.ar 1 ****1 -0.0513 18 C16 1.7267 -5.0136 0.1081 C.ar 1 ****1 -0.0259 19 C17 1.6410 -5.3327 -1.2420 C.ar 1 ****1 0.1234 20 C18 1.4530 -4.3434 -2.2008 C.ar 1 ****1 -0.0259 21 C19 1.3524 -3.0074 -1.8043 C.ar 1 ****1 -0.0513 22 C20 -3.5669 -1.1955 0.8874 C.2 1 ****1 0.2444 23 O2 -3.5825 -2.3970 1.1427 O.2 1 ****1 -0.2702 24 F1 1.7450 -6.6120 -1.6254 F 1 ****1 -0.2055 25 N2 -4.7018 -0.4561 0.6344 N.am 1 ****1 -0.3072 26 C21 -6.0107 -1.0706 0.6199 C.3 1 ****1 0.0371 27 C22 -7.0834 -0.0595 0.9420 C.ar 1 ****1 -0.0302 28 C23 -7.4236 0.2016 2.2787 C.ar 1 ****1 -0.0557 29 C24 -8.3927 1.1582 2.5934 C.ar 1 ****1 -0.0431 30 C25 -9.0234 1.8652 1.5729 C.ar 1 ****1 0.0410 31 C26 -8.7012 1.6156 0.2404 C.ar 1 ****1 -0.0431 32 C27 -7.7309 0.6588 -0.0747 C.ar 1 ****1 -0.0557 33 Cl1 -10.2015 3.0585 1.9599 Cl 1 ****1 -0.0835 34 H -3.0405 1.4201 1.3558 H 1 ****1 0.0626 35 H -1.1537 -2.1914 0.3126 H 1 ****1 0.0632 36 H -0.9278 2.5834 1.1451 H 1 ****1 0.0636 37 H 3.3868 -1.0791 -0.3028 H 1 ****1 0.0599 38 H 3.4237 1.4551 -1.4170 H 1 ****1 0.0294 39 H 4.6156 1.5603 -0.2040 H 1 ****1 0.0294 40 H 3.2205 3.7506 -0.9237 H 1 ****1 0.0359 41 H 3.6250 3.5714 0.7218 H 1 ****1 0.0359 42 H 2.6127 0.1812 2.5628 H 1 ****1 0.0254 43 H 3.2635 1.7881 2.3453 H 1 ****1 0.0254 44 H 4.2325 0.3911 1.9422 H 1 ****1 0.0254 45 H 1.6917 -3.4359 1.5085 H 1 ****1 0.0624 46 H 1.8629 -5.7575 0.8103 H 1 ****1 0.0646 47 H 1.3880 -4.5945 -3.1997 H 1 ****1 0.0646 48 H 1.2132 -2.2695 -2.5121 H 1 ****1 0.0624 49 H -4.6199 0.5094 0.4601 H 1 ****1 0.1493 50 H -6.0380 -1.8543 1.3479 H 1 ****1 0.0512 51 H -6.1935 -1.4632 -0.3585 H 1 ****1 0.0512 52 H -6.9535 -0.3179 3.0365 H 1 ****1 0.0621 53 H -8.6401 1.3399 3.5787 H 1 ****1 0.0632 54 H -9.1778 2.1359 -0.5127 H 1 ****1 0.0632 55 H -7.4896 0.4798 -1.0619 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 29 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000804 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4376 1.1995 1.0027 C.ar 1 ****1 -0.0478 2 C2 -1.6459 -0.1350 0.6539 C.ar 1 ****1 0.0374 3 C3 -0.5607 -0.9224 0.2291 C.ar 1 ****1 -0.0401 4 C4 0.7444 -0.3966 0.1906 C.ar 1 ****1 0.0046 5 C5 0.9409 0.9570 0.5591 C.ar 1 ****1 0.0449 6 C6 -0.1528 1.7398 0.9489 C.ar 1 ****1 -0.0389 7 C7 1.8920 -1.2139 -0.2984 C.2 1 ****1 -0.0109 8 C8 3.1274 -0.6847 -0.1659 C.2 1 ****1 -0.0523 9 C9 3.4166 0.6470 0.4735 C.3 1 ****1 0.0589 10 N1 2.2399 1.4984 0.4835 N.am 1 ****1 -0.2614 11 C10 4.4102 1.5075 -0.3148 C.3 1 ****1 -0.0194 12 C11 4.0713 2.9280 0.1256 C.3 1 ****1 0.0267 13 C12 2.5768 2.8579 0.3788 C.2 1 ****1 0.2206 14 O1 1.8608 3.8400 0.4438 O.2 1 ****1 -0.2752 15 C13 3.9402 0.4097 1.9062 C.3 1 ****1 -0.0395 16 C14 1.8245 -2.5653 -0.9098 C.ar 1 ****1 -0.0173 17 C15 1.7164 -2.7086 -2.3022 C.ar 1 ****1 -0.0513 18 C16 1.7206 -3.9800 -2.8879 C.ar 1 ****1 -0.0259 19 C17 1.8022 -5.1086 -2.0812 C.ar 1 ****1 0.1234 20 C18 1.8888 -4.9904 -0.6994 C.ar 1 ****1 -0.0259 21 C19 1.9134 -3.7191 -0.1135 C.ar 1 ****1 -0.0513 22 C20 -3.0059 -0.7431 0.6830 C.2 1 ****1 0.2444 23 O2 -3.2898 -1.6367 -0.0991 O.2 1 ****1 -0.2702 24 F1 1.7966 -6.3256 -2.6423 F 1 ****1 -0.2055 25 N2 -3.8844 -0.2431 1.6245 N.am 1 ****1 -0.3072 26 C21 -5.2345 -0.7432 1.7602 C.3 1 ****1 0.0371 27 C22 -5.4908 -1.2352 3.1632 C.ar 1 ****1 -0.0303 28 C23 -5.9880 -0.3707 4.1479 C.ar 1 ****1 -0.0565 29 C24 -6.2291 -0.8339 5.4448 C.ar 1 ****1 -0.0498 30 C25 -5.9733 -2.1700 5.7851 C.ar 1 ****1 0.0548 31 C26 -5.4581 -3.0296 4.8030 C.ar 1 ****1 -0.0498 32 C27 -5.2137 -2.5650 3.5074 C.ar 1 ****1 -0.0565 33 C28 -6.2459 -2.6876 7.1765 C.3 1 ****1 0.4174 34 F2 -6.7446 -1.7418 8.0221 F 1 ****1 -0.1659 35 F3 -7.1489 -3.7074 7.1876 F 1 ****1 -0.1659 36 F4 -5.1268 -3.1731 7.7825 F 1 ****1 -0.1659 37 H -2.2329 1.7861 1.3002 H 1 ****1 0.0626 38 H -0.7237 -1.9001 -0.0585 H 1 ****1 0.0632 39 H -0.0062 2.7300 1.1997 H 1 ****1 0.0636 40 H 3.9261 -1.2294 -0.5270 H 1 ****1 0.0599 41 H 4.2681 1.3889 -1.3686 H 1 ****1 0.0294 42 H 5.4307 1.2442 -0.1298 H 1 ****1 0.0294 43 H 4.2982 3.6344 -0.6453 H 1 ****1 0.0359 44 H 4.6296 3.2498 0.9799 H 1 ****1 0.0359 45 H 3.2395 -0.1915 2.4471 H 1 ****1 0.0254 46 H 4.0608 1.3501 2.4022 H 1 ****1 0.0254 47 H 4.8832 -0.0939 1.8625 H 1 ****1 0.0254 48 H 1.6331 -1.8703 -2.8984 H 1 ****1 0.0624 49 H 1.6633 -4.0788 -3.9135 H 1 ****1 0.0646 50 H 1.9346 -5.8351 -0.1083 H 1 ****1 0.0646 51 H 1.9975 -3.6290 0.9111 H 1 ****1 0.0624 52 H -3.5814 0.4776 2.2228 H 1 ****1 0.1493 53 H -5.3787 -1.5515 1.0742 H 1 ****1 0.0512 54 H -5.9160 0.0542 1.5490 H 1 ****1 0.0512 55 H -6.1779 0.6162 3.9136 H 1 ****1 0.0621 56 H -6.5987 -0.1864 6.1583 H 1 ****1 0.0623 57 H -5.2576 -4.0140 5.0394 H 1 ****1 0.0623 58 H -4.8260 -3.2068 2.7984 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 33 34 1 39 33 35 1 40 33 36 1 41 1 37 1 42 3 38 1 43 6 39 1 44 8 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 12 44 1 49 15 45 1 50 15 46 1 51 15 47 1 52 17 48 1 53 18 49 1 54 20 50 1 55 21 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 29 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000805 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6767 1.1217 1.1167 C.ar 1 ****1 -0.0478 2 C2 -1.7292 -0.2738 1.1624 C.ar 1 ****1 0.0374 3 C3 -0.5864 -1.0310 0.8605 C.ar 1 ****1 -0.0401 4 C4 0.6066 -0.4040 0.4787 C.ar 1 ****1 0.0046 5 C5 0.6557 1.0133 0.4672 C.ar 1 ****1 0.0449 6 C6 -0.4886 1.7621 0.7661 C.ar 1 ****1 -0.0389 7 C7 1.7883 -1.2064 0.0348 C.2 1 ****1 -0.0109 8 C8 2.9669 -0.5500 -0.0165 C.2 1 ****1 -0.0523 9 C9 3.1288 0.8996 0.3763 C.3 1 ****1 0.0589 10 N1 1.8909 1.6356 0.1768 N.am 1 ****1 -0.2614 11 C10 4.0890 1.6797 -0.5230 C.3 1 ****1 -0.0194 12 C11 3.6102 3.1230 -0.3836 C.3 1 ****1 0.0267 13 C12 2.1192 2.9701 -0.1607 C.2 1 ****1 0.2206 14 O1 1.3260 3.8839 -0.2769 O.2 1 ****1 -0.2752 15 C13 3.5746 0.9829 1.8517 C.3 1 ****1 -0.0395 16 C14 1.7895 -2.6454 -0.3523 C.ar 1 ****1 -0.0173 17 C15 2.0087 -3.6449 0.6106 C.ar 1 ****1 -0.0513 18 C16 1.9939 -5.0003 0.2534 C.ar 1 ****1 -0.0259 19 C17 1.7610 -5.3627 -1.0670 C.ar 1 ****1 0.1234 20 C18 1.5622 -4.3933 -2.0417 C.ar 1 ****1 -0.0259 21 C19 1.5832 -3.0361 -1.6871 C.ar 1 ****1 -0.0513 22 C20 -3.0140 -0.9253 1.5357 C.2 1 ****1 0.2444 23 O2 -3.8087 -0.3589 2.2738 O.2 1 ****1 -0.2702 24 F1 1.7319 -6.6597 -1.4036 F 1 ****1 -0.2055 25 N2 -3.2423 -2.1608 0.9727 N.am 1 ****1 -0.3072 26 C21 -4.4712 -2.8787 1.2159 C.3 1 ****1 0.0371 27 C22 -4.4850 -4.1795 0.4562 C.ar 1 ****1 -0.0301 28 C23 -3.9634 -5.3460 1.0370 C.ar 1 ****1 -0.0542 29 C24 -3.9177 -6.5497 0.3206 C.ar 1 ****1 -0.0501 30 C25 -4.3651 -6.5708 -1.0050 C.ar 1 ****1 -0.0588 31 C26 -4.8972 -5.4211 -1.5882 C.ar 1 ****1 -0.0612 32 C27 -4.9606 -4.2319 -0.8611 C.ar 1 ****1 -0.0571 33 C28 -3.3583 -7.7937 0.9452 C.3 1 ****1 -0.0397 34 H -2.5162 1.6779 1.3422 H 1 ****1 0.0626 35 H -0.6256 -2.0605 0.9204 H 1 ****1 0.0632 36 H -0.4527 2.7927 0.7268 H 1 ****1 0.0636 37 H 3.8002 -1.0652 -0.3408 H 1 ****1 0.0599 38 H 4.0171 1.3488 -1.5380 H 1 ****1 0.0294 39 H 5.1153 1.5516 -0.2489 H 1 ****1 0.0294 40 H 3.8103 3.6818 -1.2739 H 1 ****1 0.0359 41 H 4.1011 3.6548 0.4045 H 1 ****1 0.0359 42 H 2.8907 0.4316 2.4626 H 1 ****1 0.0254 43 H 3.5862 2.0063 2.1636 H 1 ****1 0.0254 44 H 4.5560 0.5684 1.9517 H 1 ****1 0.0254 45 H 2.1827 -3.3780 1.5922 H 1 ****1 0.0624 46 H 2.1555 -5.7262 0.9690 H 1 ****1 0.0646 47 H 1.3999 -4.6702 -3.0225 H 1 ****1 0.0646 48 H 1.4457 -2.3166 -2.4141 H 1 ****1 0.0624 49 H -2.5548 -2.5622 0.3936 H 1 ****1 0.1493 50 H -5.2980 -2.2778 0.8992 H 1 ****1 0.0512 51 H -4.5461 -3.0896 2.2622 H 1 ****1 0.0512 52 H -3.6086 -5.3169 2.0057 H 1 ****1 0.0623 53 H -4.3011 -7.4422 -1.5542 H 1 ****1 0.0620 54 H -5.2447 -5.4500 -2.5595 H 1 ****1 0.0618 55 H -5.3603 -3.3856 -1.2960 H 1 ****1 0.0621 56 H -3.0703 -7.5874 1.9549 H 1 ****1 0.0278 57 H -2.5033 -8.1183 0.3897 H 1 ****1 0.0278 58 H -4.1022 -8.5627 0.9365 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 33 1 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 30 53 1 58 31 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE DC-LH-0000806 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8920 1.0301 0.9251 C.ar 1 ****1 -0.0478 2 C2 -1.9310 -0.3643 0.8623 C.ar 1 ****1 0.0374 3 C3 -0.7544 -1.0825 0.6178 C.ar 1 ****1 -0.0401 4 C4 0.4576 -0.4124 0.4023 C.ar 1 ****1 0.0046 5 C5 0.5000 0.9954 0.5218 C.ar 1 ****1 0.0449 6 C6 -0.6817 1.7062 0.7561 C.ar 1 ****1 -0.0389 7 C7 1.6634 -1.1642 -0.0401 C.2 1 ****1 -0.0109 8 C8 2.8437 -0.5161 0.0186 C.2 1 ****1 -0.0523 9 C9 2.9863 0.8820 0.5608 C.3 1 ****1 0.0589 10 N1 1.7536 1.6361 0.4005 N.am 1 ****1 -0.2614 11 C10 3.9749 1.7475 -0.2213 C.3 1 ****1 -0.0194 12 C11 3.4983 3.1680 0.0706 C.3 1 ****1 0.0267 13 C12 2.0002 3.0016 0.2245 C.2 1 ****1 0.2206 14 O1 1.2149 3.9298 0.1857 O.2 1 ****1 -0.2752 15 C13 3.3934 0.7983 2.0463 C.3 1 ****1 -0.0395 16 C14 1.6706 -2.5393 -0.5885 C.ar 1 ****1 -0.0173 17 C15 1.8619 -3.6436 0.2551 C.ar 1 ****1 -0.0513 18 C16 1.8453 -4.9405 -0.2669 C.ar 1 ****1 -0.0259 19 C17 1.6436 -5.1311 -1.6291 C.ar 1 ****1 0.1234 20 C18 1.4580 -4.0492 -2.4814 C.ar 1 ****1 -0.0259 21 C19 1.4705 -2.7514 -1.9618 C.ar 1 ****1 -0.0513 22 C20 -3.2325 -1.0535 1.0699 C.2 1 ****1 0.2444 23 O2 -4.1257 -0.5111 1.7083 O.2 1 ****1 -0.2702 24 F1 1.6279 -6.3744 -2.1273 F 1 ****1 -0.2055 25 N2 -3.3565 -2.2956 0.4906 N.am 1 ****1 -0.3072 26 C21 -4.5863 -3.0418 0.5978 C.3 1 ****1 0.0371 27 C22 -4.3374 -4.5151 0.4125 C.ar 1 ****1 -0.0301 28 C23 -3.4994 -5.2136 1.2942 C.ar 1 ****1 -0.0536 29 C24 -3.2847 -6.5840 1.1314 C.ar 1 ****1 -0.0196 30 C25 -3.8890 -7.2711 0.0789 C.ar 1 ****1 0.1201 31 C26 -4.7451 -6.5890 -0.7855 C.ar 1 ****1 -0.0196 32 C27 -4.9638 -5.2183 -0.6229 C.ar 1 ****1 -0.0536 33 O3 -3.6117 -8.6092 0.0071 O.3 1 ****1 -0.4951 34 C28 -3.6374 -9.1556 -1.3082 C.3 1 ****1 0.0788 35 H -2.7594 1.5622 1.0967 H 1 ****1 0.0626 36 H -0.7797 -2.1140 0.5961 H 1 ****1 0.0632 37 H -0.6591 2.7368 0.8044 H 1 ****1 0.0636 38 H 3.6885 -1.0000 -0.3235 H 1 ****1 0.0599 39 H 3.9272 1.5340 -1.2687 H 1 ****1 0.0294 40 H 4.9938 1.5799 0.0592 H 1 ****1 0.0294 41 H 3.7305 3.8256 -0.7409 H 1 ****1 0.0359 42 H 3.9646 3.6001 0.9312 H 1 ****1 0.0359 43 H 2.6902 0.1894 2.5750 H 1 ****1 0.0254 44 H 3.4032 1.7811 2.4693 H 1 ****1 0.0254 45 H 4.3692 0.3664 2.1249 H 1 ****1 0.0254 46 H 2.0155 -3.4981 1.2652 H 1 ****1 0.0624 47 H 1.9820 -5.7520 0.3558 H 1 ****1 0.0646 48 H 1.3119 -4.2028 -3.4914 H 1 ****1 0.0646 49 H 1.3318 -1.9452 -2.5910 H 1 ****1 0.0624 50 H -2.5964 -2.6798 -0.0032 H 1 ****1 0.1493 51 H -5.2680 -2.7041 -0.1546 H 1 ****1 0.0512 52 H -4.9985 -2.8842 1.5726 H 1 ****1 0.0512 53 H -3.0382 -4.7112 2.0688 H 1 ****1 0.0622 54 H -2.6759 -7.0906 1.7930 H 1 ****1 0.0654 55 H -5.2187 -7.0984 -1.5480 H 1 ****1 0.0654 56 H -5.5928 -4.7202 -1.2719 H 1 ****1 0.0622 57 H -3.4103 -10.2003 -1.2649 H 1 ****1 0.0660 58 H -2.9109 -8.6574 -1.9156 H 1 ****1 0.0660 59 H -4.6104 -9.0194 -1.7320 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 33 34 1 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 20 48 1 53 21 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 28 53 1 58 29 54 1 59 31 55 1 60 32 56 1 61 34 57 1 62 34 58 1 63 34 59 1 @MOLECULE DC-LH-0000807 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7131 1.2352 0.7941 C.ar 1 ****1 -0.0478 2 C2 -1.7666 -0.1607 0.7775 C.ar 1 ****1 0.0374 3 C3 -0.6057 -0.8943 0.4918 C.ar 1 ****1 -0.0401 4 C4 0.6126 -0.2357 0.2469 C.ar 1 ****1 0.0046 5 C5 0.6625 1.1757 0.3201 C.ar 1 ****1 0.0449 6 C6 -0.5090 1.8999 0.5563 C.ar 1 ****1 -0.0389 7 C7 1.8279 -0.9978 -0.1553 C.2 1 ****1 -0.0109 8 C8 3.0087 -0.3479 -0.1111 C.2 1 ****1 -0.0523 9 C9 3.1473 1.0720 0.3706 C.3 1 ****1 0.0589 10 N1 1.9137 1.8108 0.1626 N.am 1 ****1 -0.2614 11 C10 4.1432 1.9039 -0.4380 C.3 1 ****1 -0.0194 12 C11 3.6539 3.3347 -0.2268 C.3 1 ****1 0.0267 13 C12 2.1574 3.1653 -0.0832 C.2 1 ****1 0.2206 14 O1 1.3658 4.0868 -0.1837 O.2 1 ****1 -0.2752 15 C13 3.5359 1.0565 1.8633 C.3 1 ****1 -0.0395 16 C14 1.8558 -2.3974 -0.6280 C.ar 1 ****1 -0.0173 17 C15 1.6950 -2.6815 -1.9926 C.ar 1 ****1 -0.0513 18 C16 1.7161 -4.0036 -2.4432 C.ar 1 ****1 -0.0259 19 C17 1.8963 -5.0363 -1.5303 C.ar 1 ****1 0.1234 20 C18 2.0605 -4.7729 -0.1750 C.ar 1 ****1 -0.0259 21 C19 2.0441 -3.4514 0.2782 C.ar 1 ****1 -0.0513 22 C20 -3.0647 -0.8120 1.0947 C.2 1 ****1 0.2444 23 O2 -3.8726 -0.2559 1.8313 O.2 1 ****1 -0.2702 24 F1 1.9128 -6.3037 -1.9630 F 1 ****1 -0.2055 25 N2 -3.3021 -2.0324 0.4993 N.am 1 ****1 -0.3072 26 C21 -4.5582 -2.7151 0.6957 C.3 1 ****1 0.0372 27 C22 -4.6129 -3.9898 -0.1061 C.ar 1 ****1 -0.0289 28 C23 -4.1508 -5.1930 0.4473 C.ar 1 ****1 -0.0387 29 C24 -4.1788 -6.3685 -0.3035 C.ar 1 ****1 0.0413 30 C25 -4.6560 -6.3619 -1.6121 C.ar 1 ****1 -0.0434 31 C26 -5.1103 -5.1695 -2.1747 C.ar 1 ****1 -0.0601 32 C27 -5.0850 -3.9885 -1.4279 C.ar 1 ****1 -0.0570 33 Cl1 -3.6162 -7.8382 0.3925 Cl 1 ****1 -0.0835 34 H -2.5698 1.7786 0.9836 H 1 ****1 0.0626 35 H -0.6458 -1.9250 0.4611 H 1 ****1 0.0632 36 H -0.4838 2.9316 0.5548 H 1 ****1 0.0636 37 H 3.8569 -0.8469 -0.4219 H 1 ****1 0.0599 38 H 4.1141 1.6373 -1.4739 H 1 ****1 0.0294 39 H 5.1581 1.7577 -0.1324 H 1 ****1 0.0294 40 H 3.8921 3.9508 -1.0685 H 1 ****1 0.0359 41 H 4.1065 3.8150 0.6155 H 1 ****1 0.0359 42 H 2.8275 0.4701 2.4102 H 1 ****1 0.0254 43 H 3.5382 2.0574 2.2417 H 1 ****1 0.0254 44 H 4.5116 0.6314 1.9734 H 1 ****1 0.0254 45 H 1.5606 -1.9110 -2.6659 H 1 ****1 0.0624 46 H 1.5987 -4.2123 -3.4470 H 1 ****1 0.0646 47 H 2.1938 -5.5489 0.4921 H 1 ****1 0.0646 48 H 2.1709 -3.2502 1.2824 H 1 ****1 0.0624 49 H -2.6078 -2.4423 -0.0657 H 1 ****1 0.1493 50 H -5.3570 -2.0735 0.3872 H 1 ****1 0.0512 51 H -4.6533 -2.9611 1.7327 H 1 ****1 0.0512 52 H -3.7887 -5.2087 1.4135 H 1 ****1 0.0635 53 H -4.6733 -7.2348 -2.1623 H 1 ****1 0.0632 54 H -5.4654 -5.1591 -3.1436 H 1 ****1 0.0618 55 H -5.4164 -3.1079 -1.8519 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 33 1 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 28 52 1 57 30 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000808 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1912 0.8309 0.9853 C.ar 1 ****1 -0.0478 2 C2 -2.2201 -0.5335 0.6917 C.ar 1 ****1 0.0374 3 C3 -1.0211 -1.2114 0.4360 C.ar 1 ****1 -0.0401 4 C4 0.2003 -0.5269 0.3934 C.ar 1 ****1 0.0046 5 C5 0.2108 0.8649 0.6173 C.ar 1 ****1 0.0449 6 C6 -0.9813 1.5278 0.9361 C.ar 1 ****1 -0.0389 7 C7 1.4423 -1.2520 0.0241 C.2 1 ****1 -0.0109 8 C8 2.5979 -0.5620 0.0576 C.2 1 ****1 -0.0523 9 C9 2.7063 0.8683 0.5090 C.3 1 ****1 0.0589 10 N1 1.4302 1.5553 0.4615 N.am 1 ****1 -0.2614 11 C10 3.5623 1.7298 -0.4192 C.3 1 ****1 -0.0194 12 C11 3.0422 3.1421 -0.1639 C.3 1 ****1 0.0267 13 C12 1.5802 2.9142 0.1576 C.2 1 ****1 0.2206 14 O1 0.7382 3.7913 0.1117 O.2 1 ****1 -0.2752 15 C13 3.2686 0.8814 1.9439 C.3 1 ****1 -0.0395 16 C14 1.5398 -2.6861 -0.3220 C.ar 1 ****1 -0.0173 17 C15 1.4521 -3.1093 -1.6554 C.ar 1 ****1 -0.0513 18 C16 1.5363 -4.4693 -1.9653 C.ar 1 ****1 -0.0259 19 C17 1.7073 -5.3986 -0.9447 C.ar 1 ****1 0.1234 20 C18 1.7973 -4.9958 0.3823 C.ar 1 ****1 -0.0259 21 C19 1.7138 -3.6378 0.6955 C.ar 1 ****1 -0.0513 22 C20 -3.5318 -1.2393 0.6151 C.2 1 ****1 0.2444 23 O2 -4.4929 -0.8383 1.2640 O.2 1 ****1 -0.2702 24 F1 1.7881 -6.7013 -1.2451 F 1 ****1 -0.2055 25 N2 -3.5795 -2.3053 -0.2532 N.am 1 ****1 -0.3072 26 C21 -4.7639 -3.1100 -0.4351 C.3 1 ****1 0.0385 27 C22 -4.7850 -3.7212 -1.8153 C.ar 1 ****1 -0.0120 28 C23 -4.2216 -4.9756 -2.1010 C.ar 1 ****1 0.0456 29 C24 -4.2505 -5.4927 -3.4010 C.ar 1 ****1 -0.0431 30 C25 -4.8266 -4.7600 -4.4372 C.ar 1 ****1 -0.0604 31 C26 -5.3722 -3.5065 -4.1759 C.ar 1 ****1 -0.0614 32 C27 -5.3483 -2.9886 -2.8776 C.ar 1 ****1 -0.0557 33 Cl1 -3.4507 -5.9316 -0.8856 Cl 1 ****1 -0.0832 34 H -3.0619 1.3238 1.2381 H 1 ****1 0.0626 35 H -1.0380 -2.2308 0.2765 H 1 ****1 0.0632 36 H -0.9657 2.5400 1.1365 H 1 ****1 0.0636 37 H 3.4598 -1.0429 -0.2441 H 1 ****1 0.0599 38 H 3.4217 1.4483 -1.4418 H 1 ****1 0.0294 39 H 4.6116 1.6297 -0.2348 H 1 ****1 0.0294 40 H 3.1535 3.7558 -1.0334 H 1 ****1 0.0359 41 H 3.5706 3.6516 0.6146 H 1 ****1 0.0359 42 H 2.6538 0.2726 2.5735 H 1 ****1 0.0254 43 H 3.2758 1.8849 2.3151 H 1 ****1 0.0254 44 H 4.2667 0.4956 1.9394 H 1 ****1 0.0254 45 H 1.3251 -2.4159 -2.4091 H 1 ****1 0.0624 46 H 1.4720 -4.7826 -2.9465 H 1 ****1 0.0646 47 H 1.9249 -5.6951 1.1305 H 1 ****1 0.0646 48 H 1.7803 -3.3323 1.6790 H 1 ****1 0.0624 49 H -2.7729 -2.5283 -0.7717 H 1 ****1 0.1493 50 H -5.6300 -2.4942 -0.3101 H 1 ****1 0.0512 51 H -4.7609 -3.8967 0.2902 H 1 ****1 0.0512 52 H -3.8433 -6.4212 -3.5934 H 1 ****1 0.0632 53 H -4.8485 -5.1453 -5.3943 H 1 ****1 0.0618 54 H -5.7948 -2.9586 -4.9415 H 1 ****1 0.0618 55 H -5.7496 -2.0555 -2.6951 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000809 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1271 0.9820 0.9094 C.ar 1 ****1 -0.0478 2 C2 -2.1922 -0.3881 0.6473 C.ar 1 ****1 0.0374 3 C3 -1.0177 -1.0983 0.3605 C.ar 1 ****1 -0.0401 4 C4 0.2239 -0.4381 0.2989 C.ar 1 ****1 0.0046 5 C5 0.2666 0.9577 0.5163 C.ar 1 ****1 0.0449 6 C6 -0.9077 1.6515 0.8254 C.ar 1 ****1 -0.0389 7 C7 1.4661 -1.1716 -0.0653 C.2 1 ****1 -0.0109 8 C8 2.6351 -0.5031 0.0075 C.2 1 ****1 -0.0523 9 C9 2.7621 0.9191 0.4784 C.3 1 ****1 0.0589 10 N1 1.5014 1.6286 0.3863 N.am 1 ****1 -0.2614 11 C10 3.6663 1.7774 -0.4080 C.3 1 ****1 -0.0194 12 C11 3.1651 3.1954 -0.1478 C.3 1 ****1 0.0267 13 C12 1.6924 2.9882 0.1225 C.2 1 ****1 0.2206 14 O1 0.8666 3.8901 0.0766 O.2 1 ****1 -0.2752 15 C13 3.2736 0.9157 1.9331 C.3 1 ****1 -0.0395 16 C14 1.5523 -2.5893 -0.4704 C.ar 1 ****1 -0.0173 17 C15 1.7136 -3.5909 0.4992 C.ar 1 ****1 -0.0513 18 C16 1.7980 -4.9313 0.1170 C.ar 1 ****1 -0.0259 19 C17 1.7245 -5.2654 -1.2303 C.ar 1 ****1 0.1234 20 C18 1.5696 -4.2851 -2.2042 C.ar 1 ****1 -0.0259 21 C19 1.4842 -2.9436 -1.8252 C.ar 1 ****1 -0.0513 22 C20 -3.4963 -1.1070 0.6887 C.2 1 ****1 0.2444 23 O2 -3.5439 -2.2902 0.9996 O.2 1 ****1 -0.2702 24 F1 1.8065 -6.5513 -1.5963 F 1 ****1 -0.2055 25 N2 -4.6010 -0.3609 0.3334 N.am 1 ****1 -0.3071 26 C21 -5.9198 -0.9550 0.2883 C.3 1 ****1 0.0399 27 C22 -6.9648 0.0430 -0.1310 C.ar 1 ****1 0.0048 28 C23 -7.7544 -0.1867 -1.2612 C.ar 1 ****1 0.1281 29 C24 -8.7395 0.7160 -1.6558 C.ar 1 ****1 -0.0261 30 C25 -8.9517 1.8761 -0.9142 C.ar 1 ****1 -0.0590 31 C26 -8.1765 2.1252 0.2181 C.ar 1 ****1 -0.0613 32 C27 -7.1910 1.2139 0.6107 C.ar 1 ****1 -0.0543 33 F2 -7.5734 -1.2955 -1.9924 F 1 ****1 -0.2051 34 H -2.9826 1.4992 1.1656 H 1 ****1 0.0626 35 H -1.0641 -2.1155 0.1927 H 1 ****1 0.0632 36 H -0.8709 2.6691 0.9929 H 1 ****1 0.0636 37 H 3.4948 -0.9979 -0.2774 H 1 ****1 0.0599 38 H 3.5546 1.5141 -1.4390 H 1 ****1 0.0294 39 H 4.7067 1.6536 -0.1908 H 1 ****1 0.0294 40 H 3.3154 3.8199 -1.0035 H 1 ****1 0.0359 41 H 3.6774 3.6843 0.6543 H 1 ****1 0.0359 42 H 2.6290 0.3110 2.5363 H 1 ****1 0.0254 43 H 3.2804 1.9166 2.3112 H 1 ****1 0.0254 44 H 4.2661 0.5170 1.9613 H 1 ****1 0.0254 45 H 1.7700 -3.3361 1.4977 H 1 ****1 0.0624 46 H 1.9141 -5.6687 0.8297 H 1 ****1 0.0646 47 H 1.5180 -4.5472 -3.2010 H 1 ****1 0.0646 48 H 1.3707 -2.2116 -2.5439 H 1 ****1 0.0624 49 H -4.4903 0.5908 0.1070 H 1 ****1 0.1493 50 H -6.1661 -1.3273 1.2607 H 1 ****1 0.0513 51 H -5.9053 -1.7458 -0.4323 H 1 ****1 0.0513 52 H -9.3101 0.5259 -2.4944 H 1 ****1 0.0646 53 H -9.6798 2.5486 -1.2017 H 1 ****1 0.0618 54 H -8.3306 2.9848 0.7681 H 1 ****1 0.0618 55 H -6.6251 1.4035 1.4526 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 @MOLECULE DC-LH-0000810 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9631 0.7620 1.0038 C.ar 1 ****1 -0.0478 2 C2 -2.0149 -0.5705 0.5770 C.ar 1 ****1 0.0374 3 C3 -0.8551 -1.1835 0.0872 C.ar 1 ****1 -0.0401 4 C4 0.3617 -0.4817 0.0396 C.ar 1 ****1 0.0046 5 C5 0.3895 0.8825 0.4331 C.ar 1 ****1 0.0449 6 C6 -0.7761 1.4894 0.9027 C.ar 1 ****1 -0.0389 7 C7 1.6001 -1.1439 -0.4462 C.2 1 ****1 -0.0109 8 C8 2.7621 -0.4763 -0.2969 C.2 1 ****1 -0.0523 9 C9 2.8773 0.8870 0.3272 C.3 1 ****1 0.0589 10 N1 1.5999 1.5875 0.3136 N.am 1 ****1 -0.2614 11 C10 3.7614 1.8406 -0.4844 C.3 1 ****1 -0.0194 12 C11 3.2385 3.2200 -0.0930 C.3 1 ****1 0.0267 13 C12 1.7630 2.9692 0.1879 C.2 1 ****1 0.2206 14 O1 0.9269 3.8476 0.2435 O.2 1 ****1 -0.2752 15 C13 3.4088 0.7463 1.7688 C.3 1 ****1 -0.0395 16 C14 1.7032 -2.5075 -1.0093 C.ar 1 ****1 -0.0173 17 C15 1.8454 -3.6110 -0.1534 C.ar 1 ****1 -0.0513 18 C16 1.9903 -4.8967 -0.6795 C.ar 1 ****1 -0.0259 19 C17 1.9916 -5.0770 -2.0575 C.ar 1 ****1 0.1234 20 C18 1.8417 -3.9970 -2.9204 C.ar 1 ****1 -0.0259 21 C19 1.6968 -2.7091 -2.3972 C.ar 1 ****1 -0.0513 22 C20 -3.2965 -1.3192 0.7223 C.2 1 ****1 0.2444 23 O2 -4.1062 -0.9675 1.5806 O.2 1 ****1 -0.2702 24 F1 2.1464 -6.3083 -2.5616 F 1 ****1 -0.2055 25 N2 -3.5122 -2.3714 -0.1351 N.am 1 ****1 -0.3072 26 C21 -4.7696 -3.0896 -0.1282 C.3 1 ****1 0.0374 27 C22 -4.5906 -4.5010 -0.6384 C.ar 1 ****1 -0.0274 28 C23 -4.2093 -5.5573 0.2170 C.ar 1 ****1 -0.0458 29 C24 -4.0070 -6.8405 -0.3171 C.ar 1 ****1 -0.0585 30 C25 -4.1969 -7.0878 -1.6752 C.ar 1 ****1 -0.0615 31 C26 -4.5885 -6.0541 -2.5191 C.ar 1 ****1 -0.0614 32 C27 -4.7764 -4.7682 -2.0075 C.ar 1 ****1 -0.0568 33 C28 -4.0004 -5.3441 1.6916 C.3 1 ****1 -0.0394 34 H -2.8070 1.2087 1.3952 H 1 ****1 0.0626 35 H -0.8942 -2.1607 -0.2422 H 1 ****1 0.0632 36 H -0.7603 2.4840 1.1776 H 1 ****1 0.0636 37 H 3.6267 -0.9294 -0.6320 H 1 ****1 0.0599 38 H 3.6461 1.6703 -1.5345 H 1 ****1 0.0294 39 H 4.8054 1.7159 -0.2857 H 1 ****1 0.0294 40 H 3.3628 3.9184 -0.8941 H 1 ****1 0.0359 41 H 3.7575 3.6430 0.7416 H 1 ****1 0.0359 42 H 2.7788 0.0778 2.3176 H 1 ****1 0.0254 43 H 3.4106 1.7052 2.2435 H 1 ****1 0.0254 44 H 4.4057 0.3582 1.7451 H 1 ****1 0.0254 45 H 1.8428 -3.4717 0.8691 H 1 ****1 0.0624 46 H 2.0957 -5.7072 -0.0494 H 1 ****1 0.0646 47 H 1.8374 -4.1456 -3.9416 H 1 ****1 0.0646 48 H 1.5850 -1.9045 -3.0337 H 1 ****1 0.0624 49 H -2.8025 -2.6404 -0.7623 H 1 ****1 0.1493 50 H -5.4688 -2.5769 -0.7552 H 1 ****1 0.0512 51 H -5.1309 -3.1343 0.8780 H 1 ****1 0.0512 52 H -3.7138 -7.6104 0.3045 H 1 ****1 0.0620 53 H -4.0472 -8.0360 -2.0540 H 1 ****1 0.0618 54 H -4.7404 -6.2372 -3.5234 H 1 ****1 0.0618 55 H -5.0552 -4.0036 -2.6421 H 1 ****1 0.0621 56 H -4.1939 -4.3203 1.9348 H 1 ****1 0.0278 57 H -2.9902 -5.5868 1.9474 H 1 ****1 0.0278 58 H -4.6687 -5.9737 2.2411 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 29 52 1 57 30 53 1 58 31 54 1 59 32 55 1 60 33 56 1 61 33 57 1 62 33 58 1 @MOLECULE DC-LH-0000811 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3342 0.8353 0.7662 C.ar 1 ****1 -0.0478 2 C2 -2.3426 -0.5332 0.5013 C.ar 1 ****1 0.0374 3 C3 -1.1341 -1.2143 0.2993 C.ar 1 ****1 -0.0401 4 C4 0.0852 -0.5226 0.2804 C.ar 1 ****1 0.0046 5 C5 0.0745 0.8790 0.4625 C.ar 1 ****1 0.0449 6 C6 -1.1292 1.5401 0.7328 C.ar 1 ****1 -0.0389 7 C7 1.3518 -1.2407 -0.0175 C.2 1 ****1 -0.0109 8 C8 2.4963 -0.5317 0.0382 C.2 1 ****1 -0.0523 9 C9 2.5682 0.9117 0.4582 C.3 1 ****1 0.0589 10 N1 1.2908 1.5801 0.3249 N.am 1 ****1 -0.2614 11 C10 3.4701 1.7603 -0.4360 C.3 1 ****1 -0.0194 12 C11 2.9163 3.1725 -0.2501 C.3 1 ****1 0.0267 13 C12 1.4411 2.9319 -0.0056 C.2 1 ****1 0.2206 14 O1 0.5911 3.7978 -0.1212 O.2 1 ****1 -0.2752 15 C13 3.0471 0.9635 1.9238 C.3 1 ****1 -0.0395 16 C14 1.4966 -2.6865 -0.2966 C.ar 1 ****1 -0.0173 17 C15 1.4793 -3.1733 -1.6110 C.ar 1 ****1 -0.0513 18 C16 1.6354 -4.5412 -1.8546 C.ar 1 ****1 -0.0259 19 C17 1.8119 -5.4155 -0.7875 C.ar 1 ****1 0.1234 20 C18 1.8348 -4.9500 0.5215 C.ar 1 ****1 -0.0259 21 C19 1.6759 -3.5847 0.7684 C.ar 1 ****1 -0.0513 22 C20 -3.6415 -1.2494 0.4200 C.2 1 ****1 0.2445 23 O2 -4.6164 -0.8630 1.0535 O.2 1 ****1 -0.2702 24 F1 1.9662 -6.7249 -1.0239 F 1 ****1 -0.2055 25 N2 -3.6742 -2.3321 -0.4310 N.am 1 ****1 -0.3008 26 C21 -4.8713 -3.1398 -0.5659 C.3 1 ****1 0.1093 27 C22 -4.6318 -4.3401 -1.4682 C.2 1 ****1 0.3242 28 O3 -5.7382 -5.1346 -1.4596 O.3 1 ****1 -0.4668 29 O4 -3.5930 -4.5591 -2.0771 O.2 1 ****1 -0.2491 30 C23 -5.6052 -6.4005 -2.1091 C.3 1 ****1 0.0817 31 H -3.2152 1.3257 0.9861 H 1 ****1 0.0626 32 H -1.1420 -2.2373 0.1630 H 1 ****1 0.0632 33 H -1.1262 2.5569 0.9089 H 1 ****1 0.0636 34 H 3.3749 -1.0062 -0.2223 H 1 ****1 0.0599 35 H 3.3977 1.4512 -1.4579 H 1 ****1 0.0294 36 H 4.5069 1.6795 -0.1842 H 1 ****1 0.0294 37 H 3.0689 3.7639 -1.1287 H 1 ****1 0.0359 38 H 3.3924 3.7105 0.5428 H 1 ****1 0.0359 39 H 2.4023 0.3633 2.5311 H 1 ****1 0.0254 40 H 3.0241 1.9753 2.2710 H 1 ****1 0.0254 41 H 4.0470 0.5878 1.9858 H 1 ****1 0.0254 42 H 1.3512 -2.5209 -2.4003 H 1 ****1 0.0624 43 H 1.6196 -4.9005 -2.8219 H 1 ****1 0.0646 44 H 1.9683 -5.6080 1.3052 H 1 ****1 0.0646 45 H 1.6904 -3.2337 1.7387 H 1 ****1 0.0624 46 H -2.8731 -2.5611 -0.9554 H 1 ****1 0.1496 47 H -5.6512 -2.5391 -0.9852 H 1 ****1 0.0577 48 H -5.1475 -3.4973 0.4041 H 1 ****1 0.0577 49 H -6.5294 -6.9354 -2.0405 H 1 ****1 0.0661 50 H -4.8302 -6.9652 -1.6345 H 1 ****1 0.0661 51 H -5.3565 -6.2487 -3.1387 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 19 24 1 25 20 21 ar 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 29 2 32 28 27 1 33 28 30 1 34 1 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 15 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 20 44 1 48 21 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 30 49 1 53 30 50 1 54 30 51 1 @MOLECULE DC-LH-0000812 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3916 0.7880 0.1288 C.ar 1 ****1 -0.0460 2 C2 -2.3282 -0.6055 0.1318 C.ar 1 ****1 0.0597 3 C3 -1.0791 -1.2422 0.1272 C.ar 1 ****1 -0.0383 4 C4 0.1098 -0.5035 0.1006 C.ar 1 ****1 0.0047 5 C5 0.0384 0.9054 0.1218 C.ar 1 ****1 0.0449 6 C6 -1.2121 1.5376 0.1262 C.ar 1 ****1 -0.0389 7 C7 1.4144 -1.1976 -0.0614 C.2 1 ****1 -0.0109 8 C8 2.5288 -0.4471 0.0332 C.2 1 ****1 -0.0523 9 C9 2.5165 1.0092 0.4052 C.3 1 ****1 0.0589 10 N1 1.2444 1.6382 0.0978 N.am 1 ****1 -0.2614 11 C10 3.4832 1.8689 -0.4082 C.3 1 ****1 -0.0194 12 C11 2.8888 3.2688 -0.2755 C.3 1 ****1 0.0267 13 C12 1.4038 2.9967 -0.1935 C.2 1 ****1 0.2206 14 O1 0.5555 3.8565 -0.3715 O.2 1 ****1 -0.2752 15 C13 2.8286 1.1141 1.9121 C.3 1 ****1 -0.0395 16 C14 1.6107 -2.6412 -0.3201 C.ar 1 ****1 -0.0175 17 C15 1.6588 -3.1273 -1.6324 C.ar 1 ****1 -0.0540 18 C16 1.8491 -4.4907 -1.8731 C.ar 1 ****1 -0.0612 19 C17 1.9927 -5.3766 -0.8058 C.ar 1 ****1 -0.0617 20 C18 1.9466 -4.9015 0.5040 C.ar 1 ****1 -0.0612 21 C19 1.7568 -3.5386 0.7474 C.ar 1 ****1 -0.0540 22 C20 -3.5963 -1.3877 0.1101 C.2 1 ****1 0.3389 23 O2 -3.2881 -2.7089 0.1858 O.3 1 ****1 -0.4645 24 O3 -4.7099 -0.9059 0.0455 O.2 1 ****1 -0.2450 25 C21 -4.3968 -3.5976 0.2245 C.3 1 ****1 0.0820 26 H -3.3072 1.2642 0.1285 H 1 ****1 0.0626 27 H -1.0353 -2.2731 0.1438 H 1 ****1 0.0632 28 H -1.2627 2.5684 0.1275 H 1 ****1 0.0637 29 H 3.4383 -0.8951 -0.1598 H 1 ****1 0.0599 30 H 3.5084 1.5568 -1.4313 H 1 ****1 0.0294 31 H 4.4952 1.8054 -0.0666 H 1 ****1 0.0294 32 H 3.1239 3.8697 -1.1290 H 1 ****1 0.0359 33 H 3.2668 3.8112 0.5659 H 1 ****1 0.0359 34 H 2.1413 0.5057 2.4619 H 1 ****1 0.0254 35 H 2.7334 2.1326 2.2261 H 1 ****1 0.0254 36 H 3.8277 0.7769 2.0938 H 1 ****1 0.0254 37 H 1.5532 -2.4756 -2.4256 H 1 ****1 0.0624 38 H 1.8835 -4.8426 -2.8426 H 1 ****1 0.0618 39 H 2.1330 -6.3831 -0.9854 H 1 ****1 0.0618 40 H 2.0527 -5.5567 1.2943 H 1 ****1 0.0618 41 H 1.7240 -3.1905 1.7184 H 1 ****1 0.0624 42 H -4.0437 -4.6059 0.2834 H 1 ****1 0.0661 43 H -4.9824 -3.4760 -0.6627 H 1 ****1 0.0661 44 H -4.9987 -3.3798 1.0818 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 1 27 22 24 2 28 23 25 1 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 25 42 1 46 25 43 1 47 25 44 1 @MOLECULE DC-LH-0000813 40 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4769 0.7920 0.1850 C.ar 1 ****1 -0.0511 2 C2 -2.4415 -0.6034 0.1937 C.ar 1 ****1 -0.0020 3 C3 -1.2077 -1.2640 0.1508 C.ar 1 ****1 -0.0434 4 C4 -0.0041 -0.5387 0.1051 C.ar 1 ****1 0.0045 5 C5 -0.0475 0.8733 0.1292 C.ar 1 ****1 0.0449 6 C6 -1.2868 1.5237 0.1510 C.ar 1 ****1 -0.0390 7 C7 1.2937 -1.2429 -0.0675 C.2 1 ****1 -0.0109 8 C8 2.4216 -0.5138 0.0395 C.2 1 ****1 -0.0523 9 C9 2.4348 0.9421 0.4086 C.3 1 ****1 0.0589 10 N1 1.1720 1.5882 0.0972 N.am 1 ****1 -0.2614 11 C10 3.4169 1.7773 -0.4130 C.3 1 ****1 -0.0194 12 C11 2.8450 3.1876 -0.2984 C.3 1 ****1 0.0267 13 C12 1.3544 2.9407 -0.2106 C.2 1 ****1 0.2206 14 O1 0.5196 3.8114 -0.3996 O.2 1 ****1 -0.2752 15 C13 2.7557 1.0534 1.9134 C.3 1 ****1 -0.0395 16 C14 1.4653 -2.6813 -0.3514 C.ar 1 ****1 -0.0175 17 C15 1.4930 -3.1417 -1.6732 C.ar 1 ****1 -0.0540 18 C16 1.6392 -4.5046 -1.9389 C.ar 1 ****1 -0.0612 19 C17 1.7583 -5.4127 -0.8872 C.ar 1 ****1 -0.0617 20 C18 1.7359 -4.9605 0.4316 C.ar 1 ****1 -0.0612 21 C19 1.5922 -3.5981 0.7003 C.ar 1 ****1 -0.0540 22 C20 -3.6799 -1.4194 0.2285 C.2 1 ****1 0.0717 23 O2 -4.7970 -0.6698 0.2267 O.co2 1 ****1 -0.5446 24 O3 -3.7350 -2.6335 0.2535 O.co2 1 ****1 -0.5446 25 H -3.3837 1.2843 0.2037 H 1 ****1 0.0625 26 H -1.1814 -2.2957 0.1528 H 1 ****1 0.0631 27 H -1.3220 2.5550 0.1418 H 1 ****1 0.0636 28 H 3.3242 -0.9803 -0.1416 H 1 ****1 0.0599 29 H 3.4392 1.4527 -1.4323 H 1 ****1 0.0294 30 H 4.4269 1.7018 -0.0681 H 1 ****1 0.0294 31 H 3.0882 3.7731 -1.1604 H 1 ****1 0.0359 32 H 3.2329 3.7350 0.5352 H 1 ****1 0.0359 33 H 2.0590 0.4632 2.4712 H 1 ****1 0.0254 34 H 2.6818 2.0761 2.2191 H 1 ****1 0.0254 35 H 3.7487 0.6981 2.0936 H 1 ****1 0.0254 36 H 1.4052 -2.4718 -2.4533 H 1 ****1 0.0624 37 H 1.6590 -4.8403 -2.9146 H 1 ****1 0.0618 38 H 1.8632 -6.4201 -1.0852 H 1 ****1 0.0618 39 H 1.8256 -5.6331 1.2092 H 1 ****1 0.0618 40 H 1.5795 -3.2651 1.6771 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 ar 27 22 24 ar 28 1 25 1 29 3 26 1 30 6 27 1 31 8 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 15 34 1 38 15 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 @MOLECULE DC-LH-0000814 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4190 0.7616 0.1232 C.ar 1 ****1 -0.0478 2 C2 -2.3711 -0.6335 0.0880 C.ar 1 ****1 0.0372 3 C3 -1.1309 -1.2821 0.0689 C.ar 1 ****1 -0.0401 4 C4 0.0649 -0.5423 0.0692 C.ar 1 ****1 0.0046 5 C5 0.0068 0.8687 0.0993 C.ar 1 ****1 0.0449 6 C6 -1.2377 1.5078 0.1164 C.ar 1 ****1 -0.0389 7 C7 1.3752 -1.2337 -0.0457 C.2 1 ****1 -0.0109 8 C8 2.4902 -0.4952 0.1147 C.2 1 ****1 -0.0523 9 C9 2.4765 0.9670 0.4581 C.3 1 ****1 0.0589 10 N1 1.2204 1.5930 0.0866 N.am 1 ****1 -0.2614 11 C10 3.4832 1.7867 -0.3485 C.3 1 ****1 -0.0194 12 C11 2.8911 3.1927 -0.3130 C.3 1 ****1 0.0267 13 C12 1.4011 2.9321 -0.2711 C.2 1 ****1 0.2206 14 O1 0.5637 3.7813 -0.5356 O.2 1 ****1 -0.2752 15 C13 2.7394 1.1176 1.9700 C.3 1 ****1 -0.0395 16 C14 1.5759 -2.6710 -0.3108 C.ar 1 ****1 -0.0175 17 C15 1.6931 -3.1376 -1.6255 C.ar 1 ****1 -0.0540 18 C16 1.8836 -4.4984 -1.8720 C.ar 1 ****1 -0.0612 19 C17 1.9567 -5.3975 -0.8082 C.ar 1 ****1 -0.0617 20 C18 1.8410 -4.9388 0.5036 C.ar 1 ****1 -0.0612 21 C19 1.6529 -3.5787 0.7533 C.ar 1 ****1 -0.0540 22 C20 -3.6539 -1.3845 0.0813 C.2 1 ****1 0.2416 23 N2 -3.6486 -2.6366 -0.4678 N.am 1 ****1 -0.3253 24 O2 -4.6883 -0.8945 0.5154 O.2 1 ****1 -0.2704 25 H -3.3309 1.2436 0.1544 H 1 ****1 0.0626 26 H -1.0938 -2.3133 0.0545 H 1 ****1 0.0632 27 H -1.2835 2.5387 0.1239 H 1 ****1 0.0636 28 H 3.4041 -0.9595 -0.0049 H 1 ****1 0.0599 29 H 3.5557 1.4256 -1.3531 H 1 ****1 0.0294 30 H 4.4769 1.7385 0.0453 H 1 ****1 0.0294 31 H 3.1605 3.7459 -1.1884 H 1 ****1 0.0359 32 H 3.2408 3.7773 0.5121 H 1 ****1 0.0359 33 H 2.0253 0.5371 2.5158 H 1 ****1 0.0254 34 H 2.6485 2.1471 2.2469 H 1 ****1 0.0254 35 H 3.7268 0.7732 2.1963 H 1 ****1 0.0254 36 H 1.6385 -2.4741 -2.4141 H 1 ****1 0.0624 37 H 1.9703 -4.8394 -2.8422 H 1 ****1 0.0618 38 H 2.0966 -6.4033 -0.9921 H 1 ****1 0.0618 39 H 1.8946 -5.6052 1.2898 H 1 ****1 0.0618 40 H 1.5701 -3.2406 1.7248 H 1 ****1 0.0624 41 H -2.8097 -3.0190 -0.8132 H 1 ****1 0.1453 42 H -4.4836 -3.1558 -0.5177 H 1 ****1 0.1453 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 1 25 1 29 3 26 1 30 6 27 1 31 8 28 1 32 11 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 15 33 1 37 15 34 1 38 15 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 23 41 1 45 23 42 1 @MOLECULE DC-LH-0000815 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3313 0.7767 0.1767 C.ar 1 ****1 -0.0478 2 C2 -2.2639 -0.6150 0.0763 C.ar 1 ****1 0.0374 3 C3 -1.0159 -1.2466 0.0033 C.ar 1 ****1 -0.0401 4 C4 0.1708 -0.4924 0.0092 C.ar 1 ****1 0.0046 5 C5 0.0915 0.9150 0.1086 C.ar 1 ****1 0.0449 6 C6 -1.1602 1.5355 0.1818 C.ar 1 ****1 -0.0389 7 C7 1.4910 -1.1499 -0.1759 C.2 1 ****1 -0.0109 8 C8 2.5962 -0.3984 -0.0023 C.2 1 ****1 -0.0523 9 C9 2.5652 1.0423 0.4203 C.3 1 ****1 0.0589 10 N1 1.2904 1.6627 0.1086 N.am 1 ****1 -0.2614 11 C10 3.5378 1.9254 -0.3619 C.3 1 ****1 -0.0194 12 C11 2.9199 3.3154 -0.2385 C.3 1 ****1 0.0267 13 C12 1.4373 3.0223 -0.1797 C.2 1 ****1 0.2206 14 O1 0.5775 3.8674 -0.3791 O.2 1 ****1 -0.2752 15 C13 2.8584 1.1184 1.9321 C.3 1 ****1 -0.0395 16 C14 1.7162 -2.5626 -0.5375 C.ar 1 ****1 -0.0175 17 C15 1.8070 -2.9396 -1.8829 C.ar 1 ****1 -0.0540 18 C16 2.0282 -4.2751 -2.2246 C.ar 1 ****1 -0.0612 19 C17 2.1598 -5.2388 -1.2252 C.ar 1 ****1 -0.0617 20 C18 2.0724 -4.8697 0.1167 C.ar 1 ****1 -0.0612 21 C19 1.8531 -3.5348 0.4613 C.ar 1 ****1 -0.0540 22 C20 -3.4994 -1.4461 0.0681 C.2 1 ****1 0.2439 23 N2 -4.6201 -0.8519 -0.4766 N.am 1 ****1 -0.3144 24 O2 -3.4805 -2.5894 0.5062 O.2 1 ****1 -0.2702 25 C21 -5.8672 -1.5660 -0.5705 C.3 1 ****1 0.0004 26 H -3.2485 1.2443 0.2473 H 1 ****1 0.0626 27 H -0.9668 -2.2758 -0.0555 H 1 ****1 0.0632 28 H -1.2180 2.5642 0.2401 H 1 ****1 0.0636 29 H 3.5151 -0.8376 -0.1690 H 1 ****1 0.0599 30 H 3.5951 1.6201 -1.3858 H 1 ****1 0.0294 31 H 4.5405 1.8767 0.0082 H 1 ****1 0.0294 32 H 3.1593 3.9199 -1.0883 H 1 ****1 0.0359 33 H 3.2763 3.8624 0.6092 H 1 ****1 0.0359 34 H 2.1683 0.4947 2.4611 H 1 ****1 0.0254 35 H 2.7530 2.1296 2.2655 H 1 ****1 0.0254 36 H 3.8573 0.7835 2.1190 H 1 ****1 0.0254 37 H 1.7102 -2.2282 -2.6242 H 1 ****1 0.0624 38 H 2.0942 -4.5493 -3.2173 H 1 ****1 0.0618 39 H 2.3221 -6.2259 -1.4790 H 1 ****1 0.0618 40 H 2.1698 -5.5838 0.8554 H 1 ****1 0.0618 41 H 1.7917 -3.2635 1.4551 H 1 ****1 0.0624 42 H -4.5659 0.0742 -0.8060 H 1 ****1 0.1487 43 H -5.7457 -2.5502 -0.1687 H 1 ****1 0.0426 44 H -6.1632 -1.6335 -1.5965 H 1 ****1 0.0426 45 H -6.6193 -1.0447 -0.0159 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0000816 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0611 0.9162 0.3650 C.ar 1 ****1 -0.0478 2 C2 -2.0256 -0.4837 0.3903 C.ar 1 ****1 0.0376 3 C3 -0.8102 -1.1285 0.1451 C.ar 1 ****1 -0.0401 4 C4 0.3870 -0.4060 0.0364 C.ar 1 ****1 0.0046 5 C5 0.3449 1.0026 0.0920 C.ar 1 ****1 0.0449 6 C6 -0.8872 1.6563 0.2001 C.ar 1 ****1 -0.0389 7 C7 1.6765 -1.1162 -0.1909 C.2 1 ****1 -0.0109 8 C8 2.8037 -0.3926 -0.0305 C.2 1 ****1 -0.0523 9 C9 2.8116 1.0565 0.3848 C.3 1 ****1 0.0589 10 N1 1.5634 1.7122 0.0317 N.am 1 ****1 -0.2614 11 C10 3.8277 1.9077 -0.3766 C.3 1 ****1 -0.0194 12 C11 3.2445 3.3157 -0.2821 C.3 1 ****1 0.0267 13 C12 1.7543 3.0638 -0.2553 C.2 1 ****1 0.2206 14 O1 0.9200 3.9378 -0.4653 O.2 1 ****1 -0.2752 15 C13 3.0610 1.1469 1.9055 C.3 1 ****1 -0.0395 16 C14 1.8400 -2.5440 -0.5585 C.ar 1 ****1 -0.0175 17 C15 1.8884 -2.9252 -1.9064 C.ar 1 ****1 -0.0540 18 C16 2.0681 -4.2669 -2.2603 C.ar 1 ****1 -0.0612 19 C17 2.1914 -5.2415 -1.2717 C.ar 1 ****1 -0.0617 20 C18 2.1316 -4.8761 0.0721 C.ar 1 ****1 -0.0612 21 C19 1.9608 -3.5333 0.4285 C.ar 1 ****1 -0.0540 22 C20 -3.3099 -1.2111 0.6188 C.2 1 ****1 0.2462 23 N2 -3.3496 -2.4281 1.3110 N.am 1 ****1 -0.3036 24 O2 -4.3328 -0.6677 0.1978 O.2 1 ****1 -0.2700 25 C21 -4.6325 -3.0990 1.4500 C.3 1 ****1 0.0031 26 C22 -2.2202 -3.1237 1.9102 C.3 1 ****1 0.0031 27 H -2.9634 1.4062 0.4692 H 1 ****1 0.0626 28 H -0.7932 -2.1553 0.0422 H 1 ****1 0.0632 29 H -0.9293 2.6866 0.1580 H 1 ****1 0.0636 30 H 3.7097 -0.8563 -0.2014 H 1 ****1 0.0599 31 H 3.9052 1.5922 -1.3961 H 1 ****1 0.0294 32 H 4.8179 1.8361 0.0226 H 1 ****1 0.0294 33 H 3.5201 3.9042 -1.1321 H 1 ****1 0.0359 34 H 3.5958 3.8620 0.5683 H 1 ****1 0.0359 35 H 2.3415 0.5458 2.4213 H 1 ****1 0.0254 36 H 2.9682 2.1647 2.2223 H 1 ****1 0.0254 37 H 4.0461 0.7928 2.1271 H 1 ****1 0.0254 38 H 1.7905 -2.2102 -2.6441 H 1 ****1 0.0624 39 H 2.1096 -4.5355 -3.2559 H 1 ****1 0.0618 40 H 2.3265 -6.2305 -1.5337 H 1 ****1 0.0618 41 H 2.2136 -5.5971 0.8059 H 1 ****1 0.0618 42 H 1.9233 -3.2690 1.4254 H 1 ****1 0.0624 43 H -5.3944 -2.5128 0.9801 H 1 ****1 0.0428 44 H -4.8627 -3.2170 2.4883 H 1 ****1 0.0428 45 H -4.5843 -4.0610 0.9838 H 1 ****1 0.0428 46 H -1.3278 -2.5541 1.7558 H 1 ****1 0.0428 47 H -2.1122 -4.0862 1.4554 H 1 ****1 0.0428 48 H -2.3906 -3.2423 2.9599 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 23 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000817 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2539 0.9778 0.1731 C.ar 1 ****1 -0.0478 2 C2 -2.2082 -0.4109 0.0347 C.ar 1 ****1 0.0374 3 C3 -0.9706 -1.0549 -0.0752 C.ar 1 ****1 -0.0401 4 C4 0.2233 -0.3211 -0.0839 C.ar 1 ****1 0.0046 5 C5 0.1716 1.0821 0.0559 C.ar 1 ****1 0.0449 6 C6 -1.0690 1.7208 0.1720 C.ar 1 ****1 -0.0389 7 C7 1.5167 -1.0088 -0.3275 C.2 1 ****1 -0.0109 8 C8 2.6431 -0.2920 -0.1493 C.2 1 ****1 -0.0523 9 C9 2.6505 1.1315 0.3340 C.3 1 ****1 0.0589 10 N1 1.3895 1.7968 0.0551 N.am 1 ****1 -0.2614 11 C10 3.6415 2.0220 -0.4154 C.3 1 ****1 -0.0194 12 C11 3.0586 3.4203 -0.2301 C.3 1 ****1 0.0267 13 C12 1.5680 3.1640 -0.1772 C.2 1 ****1 0.2206 14 O1 0.7316 4.0360 -0.3344 O.2 1 ****1 -0.2752 15 C13 2.9500 1.1365 1.8465 C.3 1 ****1 -0.0395 16 C14 1.6860 -2.4118 -0.7579 C.ar 1 ****1 -0.0175 17 C15 1.7175 -2.7335 -2.1206 C.ar 1 ****1 -0.0540 18 C16 1.8939 -4.0581 -2.5268 C.ar 1 ****1 -0.0612 19 C17 2.0354 -5.0675 -1.5751 C.ar 1 ****1 -0.0617 20 C18 1.9952 -4.7560 -0.2166 C.ar 1 ****1 -0.0612 21 C19 1.8215 -3.4321 0.1924 C.ar 1 ****1 -0.0540 22 C20 -3.4779 -1.1884 0.0118 C.2 1 ****1 0.2441 23 N2 -3.4415 -2.3709 -0.7009 N.am 1 ****1 -0.3116 24 O2 -4.4737 -0.7655 0.5850 O.2 1 ****1 -0.2702 25 C21 -4.5975 -3.2291 -0.8312 C.3 1 ****1 0.0091 26 C22 -5.4337 -2.8605 -2.0419 C.3 1 ****1 -0.0495 27 H -3.1625 1.4562 0.2763 H 1 ****1 0.0626 28 H -0.9367 -2.0835 -0.1508 H 1 ****1 0.0632 29 H -1.1095 2.7485 0.2575 H 1 ****1 0.0636 30 H 3.5480 -0.7435 -0.3552 H 1 ****1 0.0599 31 H 3.6869 1.7589 -1.4516 H 1 ****1 0.0294 32 H 4.6444 1.9328 -0.0532 H 1 ****1 0.0294 33 H 3.3107 4.0542 -1.0544 H 1 ****1 0.0359 34 H 3.4314 3.9205 0.6392 H 1 ****1 0.0359 35 H 2.2462 0.5083 2.3515 H 1 ****1 0.0254 36 H 2.8707 2.1351 2.2225 H 1 ****1 0.0254 37 H 3.9408 0.7695 2.0151 H 1 ****1 0.0254 38 H 1.6100 -1.9890 -2.8272 H 1 ****1 0.0624 39 H 1.9196 -4.2900 -3.5321 H 1 ****1 0.0618 40 H 2.1698 -6.0454 -1.8764 H 1 ****1 0.0618 41 H 2.0939 -5.5044 0.4872 H 1 ****1 0.0618 42 H 1.7929 -3.2045 1.1986 H 1 ****1 0.0624 43 H -2.5995 -2.6385 -1.1351 H 1 ****1 0.1490 44 H -5.1999 -3.1358 0.0481 H 1 ****1 0.0459 45 H -4.2548 -4.2351 -0.9552 H 1 ****1 0.0459 46 H -5.7875 -1.8560 -1.9386 H 1 ****1 0.0245 47 H -6.2678 -3.5266 -2.1154 H 1 ****1 0.0245 48 H -4.8357 -2.9389 -2.9257 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 20 41 1 45 21 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000818 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6670 1.7687 0.2562 C.ar 1 ****1 -0.0478 2 C2 -0.9016 0.3965 0.2151 C.ar 1 ****1 0.0376 3 C3 0.1867 -0.4364 -0.1816 C.ar 1 ****1 -0.0401 4 C4 1.4875 0.0813 -0.3863 C.ar 1 ****1 0.0046 5 C5 1.6620 1.4856 -0.2365 C.ar 1 ****1 0.0449 6 C6 0.5884 2.3098 0.0463 C.ar 1 ****1 -0.0389 7 C7 2.6820 -0.7769 -0.7375 C.2 1 ****1 -0.0109 8 C8 3.8876 -0.1970 -0.5112 C.2 1 ****1 -0.0523 9 C9 4.0847 1.2127 0.0090 C.3 1 ****1 0.0589 10 N1 2.9552 2.0353 -0.3337 N.am 1 ****1 -0.2614 11 C10 5.2050 1.9806 -0.6958 C.3 1 ****1 -0.0194 12 C11 4.7994 3.4395 -0.5343 C.3 1 ****1 0.0267 13 C12 3.2814 3.3913 -0.5283 C.2 1 ****1 0.2206 14 O1 2.5729 4.3548 -0.6844 O.2 1 ****1 -0.2752 15 C13 4.3122 1.1875 1.5370 C.3 1 ****1 -0.0395 16 C14 2.7048 -2.1884 -1.2660 C.ar 1 ****1 -0.0175 17 C15 2.8064 -2.4495 -2.6464 C.ar 1 ****1 -0.0540 18 C16 2.8761 -3.7656 -3.1478 C.ar 1 ****1 -0.0612 19 C17 2.8851 -4.8524 -2.2793 C.ar 1 ****1 -0.0617 20 C18 2.8094 -4.6192 -0.9093 C.ar 1 ****1 -0.0612 21 C19 2.7069 -3.3040 -0.4092 C.ar 1 ****1 -0.0540 22 C20 -2.2649 -0.2137 0.4808 C.2 1 ****1 0.2466 23 N2 -3.2055 0.2924 1.4300 N.am 1 ****1 -0.2981 24 O2 -2.5219 -1.2265 -0.1780 O.2 1 ****1 -0.2700 25 C21 -4.4620 -0.4559 1.6102 C.3 1 ****1 0.0121 26 C22 -4.3444 -1.8635 2.1605 C.3 1 ****1 -0.0493 27 C23 -3.1127 1.5674 2.1563 C.3 1 ****1 0.0121 28 C24 -4.4281 2.2463 2.5276 C.3 1 ****1 -0.0493 29 H -1.4572 2.4036 0.4498 H 1 ****1 0.0626 30 H 0.0205 -1.4450 -0.3232 H 1 ****1 0.0632 31 H 0.7243 3.3314 0.1009 H 1 ****1 0.0636 32 H 4.7321 -0.7567 -0.7077 H 1 ****1 0.0599 33 H 5.2597 1.7119 -1.7301 H 1 ****1 0.0294 34 H 6.1717 1.7713 -0.2877 H 1 ****1 0.0294 35 H 5.1594 4.0286 -1.3518 H 1 ****1 0.0359 36 H 5.2040 3.8876 0.3491 H 1 ****1 0.0359 37 H 3.5178 0.6463 2.0070 H 1 ****1 0.0254 38 H 4.3313 2.1897 1.9114 H 1 ****1 0.0254 39 H 5.2451 0.7091 1.7509 H 1 ****1 0.0254 40 H 2.8305 -1.6575 -3.3076 H 1 ****1 0.0624 41 H 2.9207 -3.9238 -4.1666 H 1 ****1 0.0618 42 H 2.9468 -5.8155 -2.6449 H 1 ****1 0.0618 43 H 2.8285 -5.4156 -0.2532 H 1 ****1 0.0618 44 H 2.6317 -3.1569 0.6095 H 1 ****1 0.0624 45 H -4.9407 -0.5202 0.6554 H 1 ****1 0.0462 46 H -5.0101 0.0897 2.3497 H 1 ****1 0.0462 47 H -3.8025 -2.4731 1.4679 H 1 ****1 0.0245 48 H -5.3224 -2.2724 2.3061 H 1 ****1 0.0245 49 H -3.8253 -1.8386 3.0958 H 1 ****1 0.0245 50 H -2.5585 2.2485 1.5448 H 1 ****1 0.0462 51 H -2.6504 1.3242 3.0902 H 1 ****1 0.0462 52 H -4.9517 2.5211 1.6359 H 1 ****1 0.0245 53 H -4.2259 3.1229 3.1070 H 1 ****1 0.0245 54 H -5.0288 1.5710 3.1003 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 23 27 1 30 25 26 1 31 27 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 20 43 1 47 21 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0000819 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2974 0.8134 0.1289 C.ar 1 ****1 -0.0478 2 C2 -2.1930 -0.5643 -0.0648 C.ar 1 ****1 0.0374 3 C3 -0.9302 -1.1591 -0.1886 C.ar 1 ****1 -0.0401 4 C4 0.2362 -0.3850 -0.1441 C.ar 1 ****1 0.0046 5 C5 0.1231 1.0126 0.0334 C.ar 1 ****1 0.0449 6 C6 -1.1429 1.5987 0.1648 C.ar 1 ****1 -0.0389 7 C7 1.5634 -1.0195 -0.3547 C.2 1 ****1 -0.0109 8 C8 2.6532 -0.2491 -0.1731 C.2 1 ****1 -0.0523 9 C9 2.5967 1.1714 0.3094 C.3 1 ****1 0.0589 10 N1 1.3070 1.7816 0.0511 N.am 1 ****1 -0.2614 11 C10 3.5411 2.1099 -0.4395 C.3 1 ****1 -0.0194 12 C11 2.9003 3.4799 -0.2303 C.3 1 ****1 0.0267 13 C12 1.4233 3.1599 -0.1606 C.2 1 ****1 0.2206 14 O1 0.5489 3.9977 -0.2941 O.2 1 ****1 -0.2752 15 C13 2.9071 1.1735 1.8204 C.3 1 ****1 -0.0395 16 C14 1.8293 -2.4379 -0.6787 C.ar 1 ****1 -0.0175 17 C15 1.9521 -3.3788 0.3541 C.ar 1 ****1 -0.0540 18 C16 2.2705 -4.7080 0.0661 C.ar 1 ****1 -0.0612 19 C17 2.4637 -5.1076 -1.2550 C.ar 1 ****1 -0.0617 20 C18 2.3337 -4.1807 -2.2892 C.ar 1 ****1 -0.0612 21 C19 2.0186 -2.8490 -2.0035 C.ar 1 ****1 -0.0540 22 C20 -3.4341 -1.3835 -0.1319 C.2 1 ****1 0.2441 23 N2 -3.3414 -2.5156 -0.9161 N.am 1 ****1 -0.3113 24 O2 -4.4457 -1.0341 0.4556 O.2 1 ****1 -0.2702 25 C21 -4.4666 -3.3917 -1.1506 C.3 1 ****1 0.0116 26 C22 -5.2952 -2.9517 -2.3541 C.3 1 ****1 -0.0402 27 C23 -4.4949 -2.9319 -3.6506 C.3 1 ****1 -0.0639 28 H -3.2248 1.2509 0.2452 H 1 ****1 0.0626 29 H -0.8587 -2.1809 -0.3143 H 1 ****1 0.0632 30 H -1.2229 2.6200 0.2894 H 1 ****1 0.0636 31 H 3.5785 -0.6580 -0.3771 H 1 ****1 0.0599 32 H 3.5861 1.8611 -1.4792 H 1 ****1 0.0294 33 H 4.5512 2.0589 -0.0902 H 1 ****1 0.0294 34 H 3.1136 4.1332 -1.0504 H 1 ****1 0.0359 35 H 3.2629 3.9857 0.6401 H 1 ****1 0.0359 36 H 2.2347 0.5105 2.3235 H 1 ****1 0.0254 37 H 2.7879 2.1639 2.2075 H 1 ****1 0.0254 38 H 3.9140 0.8477 1.9781 H 1 ****1 0.0254 39 H 1.8063 -3.0872 1.3332 H 1 ****1 0.0624 40 H 2.3626 -5.3941 0.8315 H 1 ****1 0.0618 41 H 2.7028 -6.0886 -1.4680 H 1 ****1 0.0618 42 H 2.4704 -4.4787 -3.2677 H 1 ****1 0.0618 43 H 1.9253 -2.1665 -2.7720 H 1 ****1 0.0624 44 H -2.4760 -2.7346 -1.3313 H 1 ****1 0.1490 45 H -5.0917 -3.3905 -0.2822 H 1 ****1 0.0462 46 H -4.0854 -4.3708 -1.3531 H 1 ****1 0.0462 47 H -5.6695 -1.9666 -2.1690 H 1 ****1 0.0278 48 H -6.0860 -3.6621 -2.4761 H 1 ****1 0.0278 49 H -3.6925 -2.2293 -3.5638 H 1 ****1 0.0230 50 H -5.1337 -2.6455 -4.4598 H 1 ****1 0.0230 51 H -4.0964 -3.9069 -3.8387 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000820 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2072 0.9830 0.1086 C.ar 1 ****1 -0.0478 2 C2 -2.1412 -0.3944 -0.1099 C.ar 1 ****1 0.0374 3 C3 -0.8904 -1.0144 -0.2271 C.ar 1 ****1 -0.0401 4 C4 0.2959 -0.2651 -0.1548 C.ar 1 ****1 0.0046 5 C5 0.2178 1.1303 0.0443 C.ar 1 ****1 0.0449 6 C6 -1.0351 1.7417 0.1718 C.ar 1 ****1 -0.0389 7 C7 1.6117 -0.9243 -0.3654 C.2 1 ****1 -0.0109 8 C8 2.7203 -0.1868 -0.1624 C.2 1 ****1 -0.0523 9 C9 2.6952 1.2287 0.3398 C.3 1 ****1 0.0589 10 N1 1.4197 1.8714 0.0833 N.am 1 ****1 -0.2614 11 C10 3.6644 2.1559 -0.3922 C.3 1 ****1 -0.0194 12 C11 3.0542 3.5370 -0.1690 C.3 1 ****1 0.0267 13 C12 1.5689 3.2484 -0.1136 C.2 1 ****1 0.2206 14 O1 0.7138 4.1069 -0.2449 O.2 1 ****1 -0.2752 15 C13 3.0001 1.2050 1.8513 C.3 1 ****1 -0.0395 16 C14 1.8256 -2.3384 -0.7329 C.ar 1 ****1 -0.0175 17 C15 1.9151 -3.3156 0.2682 C.ar 1 ****1 -0.0540 18 C16 2.1059 -4.6560 -0.0712 C.ar 1 ****1 -0.0612 19 C17 2.2120 -5.0268 -1.4109 C.ar 1 ****1 -0.0617 20 C18 2.1299 -4.0589 -2.4120 C.ar 1 ****1 -0.0612 21 C19 1.9378 -2.7170 -2.0755 C.ar 1 ****1 -0.0540 22 C20 -3.4152 -1.1615 -0.2228 C.2 1 ****1 0.2443 23 N2 -3.3617 -2.3063 -0.9904 N.am 1 ****1 -0.3090 24 O2 -4.4350 -0.7505 0.3175 O.2 1 ****1 -0.2702 25 C21 -4.5360 -3.0963 -1.2952 C.3 1 ****1 0.0178 26 C22 -5.2871 -2.5924 -2.5273 C.3 1 ****1 -0.0469 27 C23 -4.4410 -2.6193 -3.7937 C.3 1 ****1 -0.0469 28 H -3.1241 1.4423 0.2238 H 1 ****1 0.0626 29 H -0.8397 -2.0354 -0.3685 H 1 ****1 0.0632 30 H -1.0939 2.7622 0.3138 H 1 ****1 0.0636 31 H 3.6364 -0.6174 -0.3629 H 1 ****1 0.0599 32 H 3.7094 1.9194 -1.4348 H 1 ****1 0.0294 33 H 4.6710 2.0778 -0.0379 H 1 ****1 0.0294 34 H 3.2878 4.1961 -0.9789 H 1 ****1 0.0359 35 H 3.4222 4.0236 0.7100 H 1 ****1 0.0359 36 H 2.3112 0.5510 2.3439 H 1 ****1 0.0254 37 H 2.9016 2.1928 2.2506 H 1 ****1 0.0254 38 H 3.9989 0.8547 2.0083 H 1 ****1 0.0254 39 H 1.8396 -3.0427 1.2605 H 1 ****1 0.0624 40 H 2.1685 -5.3722 0.6692 H 1 ****1 0.0618 41 H 2.3513 -6.0180 -1.6621 H 1 ****1 0.0618 42 H 2.2112 -4.3348 -3.4031 H 1 ****1 0.0618 43 H 1.8785 -2.0032 -2.8185 H 1 ****1 0.0624 44 H -2.4907 -2.5976 -1.3450 H 1 ****1 0.1493 45 H -4.7334 -3.6839 -0.4231 H 1 ****1 0.0493 46 H -4.6245 -2.0150 -3.1376 H 1 ****1 0.0247 47 H -6.1102 -1.9824 -2.2186 H 1 ****1 0.0247 48 H -5.6524 -3.4271 -3.0884 H 1 ****1 0.0247 49 H -4.0617 -1.6317 -3.9541 H 1 ****1 0.0247 50 H -5.4242 -2.6956 -4.2089 H 1 ****1 0.0247 51 H -3.7973 -3.3301 -4.2683 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 25 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 20 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000821 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1367 0.8967 0.0856 C.ar 1 ****1 -0.0478 2 C2 -2.0231 -0.4689 -0.1802 C.ar 1 ****1 0.0374 3 C3 -0.7544 -1.0388 -0.3516 C.ar 1 ****1 -0.0401 4 C4 0.4038 -0.2492 -0.2787 C.ar 1 ****1 0.0046 5 C5 0.2772 1.1330 -0.0209 C.ar 1 ****1 0.0449 6 C6 -0.9930 1.6952 0.1521 C.ar 1 ****1 -0.0389 7 C7 1.7400 -0.8476 -0.5427 C.2 1 ****1 -0.0109 8 C8 2.8218 -0.0863 -0.2856 C.2 1 ****1 -0.0523 9 C9 2.7450 1.3023 0.2891 C.3 1 ****1 0.0589 10 N1 1.4521 1.9128 0.0377 N.am 1 ****1 -0.2614 11 C10 3.6923 2.2923 -0.3889 C.3 1 ****1 -0.0194 12 C11 3.0265 3.6425 -0.1361 C.3 1 ****1 0.0267 13 C12 1.5549 3.2971 -0.1144 C.2 1 ****1 0.2206 14 O1 0.6673 4.1295 -0.2348 O.2 1 ****1 -0.2752 15 C13 3.0260 1.2302 1.8036 C.3 1 ****1 -0.0395 16 C14 1.9917 -2.2141 -1.0483 C.ar 1 ****1 -0.0175 17 C15 2.1507 -3.2808 -0.1535 C.ar 1 ****1 -0.0540 18 C16 2.3613 -4.5767 -0.6306 C.ar 1 ****1 -0.0612 19 C17 2.4185 -4.8147 -2.0031 C.ar 1 ****1 -0.0617 20 C18 2.2708 -3.7573 -2.9002 C.ar 1 ****1 -0.0612 21 C19 2.0586 -2.4602 -2.4256 C.ar 1 ****1 -0.0540 22 C20 -3.2644 -1.2878 -0.2597 C.2 1 ****1 0.2441 23 N2 -3.1883 -2.4176 -1.0422 N.am 1 ****1 -0.3111 24 O2 -4.2812 -0.9355 0.3258 O.2 1 ****1 -0.2702 25 C21 -4.3387 -3.2602 -1.2519 C.3 1 ****1 0.0147 26 C22 -3.9538 -4.3893 -2.1541 C.3 1 ****1 -0.0254 27 C23 -3.4919 -4.1230 -3.5684 C.3 1 ****1 -0.0485 28 C24 -4.8246 -4.7715 -3.3242 C.3 1 ****1 -0.0485 29 H -3.0676 1.3170 0.2332 H 1 ****1 0.0626 30 H -0.6706 -2.0512 -0.5337 H 1 ****1 0.0632 31 H -1.0849 2.7075 0.3302 H 1 ****1 0.0636 32 H 3.7539 -0.4770 -0.4943 H 1 ****1 0.0599 33 H 3.7692 2.0929 -1.4373 H 1 ****1 0.0294 34 H 4.6924 2.2409 -0.0120 H 1 ****1 0.0294 35 H 3.2478 4.3336 -0.9225 H 1 ****1 0.0359 36 H 3.3618 4.1163 0.7627 H 1 ****1 0.0359 37 H 2.3536 0.5331 2.2583 H 1 ****1 0.0254 38 H 2.8852 2.1975 2.2389 H 1 ****1 0.0254 39 H 4.0343 0.9101 1.9644 H 1 ****1 0.0254 40 H 2.1119 -3.1081 0.8632 H 1 ****1 0.0624 41 H 2.4747 -5.3586 0.0334 H 1 ****1 0.0618 42 H 2.5701 -5.7730 -2.3550 H 1 ****1 0.0618 43 H 2.3182 -3.9330 -3.9160 H 1 ****1 0.0618 44 H 1.9507 -1.6802 -3.0927 H 1 ****1 0.0624 45 H -2.3322 -2.6546 -1.4665 H 1 ****1 0.1490 46 H -5.1236 -2.6906 -1.7040 H 1 ****1 0.0465 47 H -4.6816 -3.6458 -0.3145 H 1 ****1 0.0465 48 H -3.5501 -4.9061 -1.3087 H 1 ****1 0.0316 49 H -2.6878 -4.6931 -3.9847 H 1 ****1 0.0269 50 H -3.1578 -3.2596 -4.1050 H 1 ****1 0.0269 51 H -4.9693 -5.8033 -3.5679 H 1 ****1 0.0269 52 H -5.8319 -4.5601 -3.6165 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 26 1 33 1 29 1 34 3 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 @MOLECULE DC-LH-0000822 49 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2765 0.9363 0.1671 C.ar 1 ****1 -0.0478 2 C2 -2.2168 -0.4566 0.0638 C.ar 1 ****1 0.0374 3 C3 -0.9659 -1.0822 -0.0359 C.ar 1 ****1 -0.0401 4 C4 0.2237 -0.3342 -0.0417 C.ar 1 ****1 0.0046 5 C5 0.1521 1.0716 0.0594 C.ar 1 ****1 0.0449 6 C6 -1.0986 1.6942 0.1530 C.ar 1 ****1 -0.0389 7 C7 1.5367 -1.0084 -0.2303 C.2 1 ****1 -0.0109 8 C8 2.6487 -0.2635 -0.0718 C.2 1 ****1 -0.0523 9 C9 2.6280 1.1781 0.3537 C.3 1 ****1 0.0589 10 N1 1.3580 1.8082 0.0412 N.am 1 ****1 -0.2614 11 C10 3.6125 2.0630 -0.4121 C.3 1 ****1 -0.0194 12 C11 3.0015 3.4551 -0.2758 C.3 1 ****1 0.0267 13 C12 1.5148 3.1713 -0.2311 C.2 1 ****1 0.2206 14 O1 0.6643 4.0224 -0.4225 O.2 1 ****1 -0.2752 15 C13 2.9073 1.2426 1.8693 C.3 1 ****1 -0.0395 16 C14 1.7455 -2.4380 -0.5407 C.ar 1 ****1 -0.0175 17 C15 1.8441 -2.8726 -1.8679 C.ar 1 ****1 -0.0540 18 C16 2.0394 -4.2267 -2.1515 C.ar 1 ****1 -0.0612 19 C17 2.1380 -5.1523 -1.1128 C.ar 1 ****1 -0.0617 20 C18 2.0465 -4.7263 0.2114 C.ar 1 ****1 -0.0612 21 C19 1.8531 -3.3733 0.4978 C.ar 1 ****1 -0.0540 22 C20 -3.4821 -1.2555 0.0726 C.2 1 ****1 0.2443 23 N2 -3.4333 -2.4564 -0.6197 N.am 1 ****1 -0.3085 24 O2 -4.4742 -0.8350 0.6531 O.2 1 ****1 -0.2702 25 C21 -4.5504 -3.3390 -0.7427 C.3 1 ****1 0.0235 26 C22 -4.6766 -4.2238 -1.9575 C.3 1 ****1 -0.0328 27 C23 -5.6273 -3.0819 -1.7589 C.3 1 ****1 -0.0328 28 H -3.1906 1.4073 0.2539 H 1 ****1 0.0626 29 H -0.9180 -2.1107 -0.1063 H 1 ****1 0.0632 30 H -1.1532 2.7231 0.2123 H 1 ****1 0.0636 31 H 3.5631 -0.7065 -0.2522 H 1 ****1 0.0599 32 H 3.6748 1.7693 -1.4391 H 1 ****1 0.0294 33 H 4.6127 2.0032 -0.0368 H 1 ****1 0.0294 34 H 3.2509 4.0685 -1.1163 H 1 ****1 0.0359 35 H 3.3550 3.9888 0.5816 H 1 ****1 0.0359 36 H 2.2096 0.6183 2.3874 H 1 ****1 0.0254 37 H 2.8028 2.2520 2.2086 H 1 ****1 0.0254 38 H 3.9030 0.9023 2.0634 H 1 ****1 0.0254 39 H 1.7723 -2.1906 -2.6391 H 1 ****1 0.0624 40 H 2.1109 -4.5426 -3.1314 H 1 ****1 0.0618 41 H 2.2786 -6.1525 -1.3245 H 1 ****1 0.0618 42 H 2.1217 -5.4108 0.9800 H 1 ****1 0.0618 43 H 1.7890 -3.0604 1.4791 H 1 ****1 0.0624 44 H -2.5853 -2.7141 -1.0484 H 1 ****1 0.1493 45 H -4.5364 -3.4923 0.3162 H 1 ****1 0.0498 46 H -5.0210 -5.2314 -1.8522 H 1 ****1 0.0284 47 H -4.0166 -4.5315 -2.7415 H 1 ****1 0.0284 48 H -6.6506 -3.2754 -1.5133 H 1 ****1 0.0284 49 H -5.9262 -2.2379 -2.3448 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 25 1 32 1 28 1 33 3 29 1 34 6 30 1 35 8 31 1 36 11 32 1 37 11 33 1 38 12 34 1 39 12 35 1 40 15 36 1 41 15 37 1 42 15 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 21 43 1 48 23 44 1 49 25 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 @MOLECULE DC-LH-0000823 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0154 0.9958 0.2421 C.ar 1 ****1 -0.0478 2 C2 -1.9644 -0.3609 -0.0862 C.ar 1 ****1 0.0374 3 C3 -0.7313 -0.9506 -0.3885 C.ar 1 ****1 -0.0401 4 C4 0.4568 -0.2025 -0.3276 C.ar 1 ****1 0.0046 5 C5 0.3980 1.1628 0.0297 C.ar 1 ****1 0.0449 6 C6 -0.8418 1.7540 0.2947 C.ar 1 ****1 -0.0389 7 C7 1.7518 -0.8165 -0.7223 C.2 1 ****1 -0.0109 8 C8 2.8760 -0.1190 -0.4681 C.2 1 ****1 -0.0523 9 C9 2.8836 1.2176 0.2202 C.3 1 ****1 0.0589 10 N1 1.6062 1.8936 0.0802 N.am 1 ****1 -0.2614 11 C10 3.8420 2.2211 -0.4217 C.3 1 ****1 -0.0194 12 C11 3.2460 3.5701 -0.0308 C.3 1 ****1 0.0267 13 C12 1.7615 3.2808 0.0320 C.2 1 ****1 0.2206 14 O1 0.9059 4.1545 0.0243 O.2 1 ****1 -0.2752 15 C13 3.2279 1.0114 1.7087 C.3 1 ****1 -0.0395 16 C14 1.9197 -2.1331 -1.3682 C.ar 1 ****1 -0.0175 17 C15 1.9199 -2.2362 -2.7646 C.ar 1 ****1 -0.0540 18 C16 2.0568 -3.4835 -3.3766 C.ar 1 ****1 -0.0612 19 C17 2.1921 -4.6323 -2.5977 C.ar 1 ****1 -0.0617 20 C18 2.1954 -4.5365 -1.2065 C.ar 1 ****1 -0.0612 21 C19 2.0625 -3.2900 -0.5916 C.ar 1 ****1 -0.0540 22 C20 -3.2380 -1.1319 -0.1547 C.2 1 ****1 0.2443 23 N2 -3.1390 -2.4920 0.0643 N.am 1 ****1 -0.3085 24 O2 -4.2959 -0.5531 -0.3713 O.2 1 ****1 -0.2702 25 C21 -4.3081 -3.3469 0.0805 C.3 1 ****1 0.0234 26 C22 -3.9499 -4.8036 0.3749 C.3 1 ****1 -0.0345 27 C23 -5.0893 -5.6315 -0.2164 C.3 1 ****1 -0.0513 28 C24 -5.8751 -4.6909 -1.1264 C.3 1 ****1 -0.0513 29 C25 -5.0067 -3.4507 -1.2736 C.3 1 ****1 -0.0345 30 H -2.9237 1.4408 0.4468 H 1 ****1 0.0626 31 H -0.6943 -1.9458 -0.6592 H 1 ****1 0.0632 32 H -0.8906 2.7574 0.5309 H 1 ****1 0.0636 33 H 3.7792 -0.5232 -0.7613 H 1 ****1 0.0599 34 H 3.8638 2.1048 -1.4852 H 1 ****1 0.0294 35 H 4.8549 2.1001 -0.0989 H 1 ****1 0.0294 36 H 3.4619 4.3143 -0.7687 H 1 ****1 0.0359 37 H 3.6398 3.9554 0.8864 H 1 ****1 0.0359 38 H 2.5466 0.3068 2.1381 H 1 ****1 0.0254 39 H 3.1486 1.9448 2.2257 H 1 ****1 0.0254 40 H 4.2274 0.6393 1.7954 H 1 ****1 0.0254 41 H 1.8184 -1.3877 -3.3431 H 1 ****1 0.0624 42 H 2.0578 -3.5554 -4.4061 H 1 ****1 0.0618 43 H 2.2900 -5.5541 -3.0513 H 1 ****1 0.0618 44 H 2.2961 -5.3873 -0.6311 H 1 ****1 0.0618 45 H 2.0695 -3.2209 0.4380 H 1 ****1 0.0624 46 H -2.2512 -2.8906 0.2132 H 1 ****1 0.1493 47 H -4.9257 -2.8915 0.8262 H 1 ****1 0.0498 48 H -3.8787 -4.9652 1.4302 H 1 ****1 0.0283 49 H -3.0038 -5.0726 -0.0463 H 1 ****1 0.0283 50 H -5.7196 -6.0047 0.5637 H 1 ****1 0.0266 51 H -4.7163 -6.4754 -0.7583 H 1 ****1 0.0266 52 H -6.8152 -4.4388 -0.6819 H 1 ****1 0.0266 53 H -6.0894 -5.1407 -2.0733 H 1 ****1 0.0266 54 H -5.6051 -2.5842 -1.4633 H 1 ****1 0.0283 55 H -4.3222 -3.5142 -2.0936 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 25 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 23 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @MOLECULE DC-LH-0000824 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1449 0.8115 -0.0425 C.ar 1 ****1 -0.0478 2 C2 -1.9597 -0.5642 -0.1892 C.ar 1 ****1 0.0374 3 C3 -0.6612 -1.0852 -0.2489 C.ar 1 ****1 -0.0401 4 C4 0.4554 -0.2358 -0.2014 C.ar 1 ****1 0.0046 5 C5 0.2609 1.1548 -0.0461 C.ar 1 ****1 0.0449 6 C6 -1.0404 1.6662 0.0216 C.ar 1 ****1 -0.0389 7 C7 1.8207 -0.7840 -0.4100 C.2 1 ****1 -0.0109 8 C8 2.8630 0.0395 -0.1881 C.2 1 ****1 -0.0523 9 C9 2.7124 1.4442 0.3221 C.3 1 ****1 0.0589 10 N1 1.4012 1.9879 0.0144 N.am 1 ****1 -0.2614 11 C10 3.6338 2.4452 -0.3742 C.3 1 ****1 -0.0194 12 C11 2.9120 3.7746 -0.1738 C.3 1 ****1 0.0267 13 C12 1.4518 3.3725 -0.1768 C.2 1 ****1 0.2206 14 O1 0.5390 4.1639 -0.3383 O.2 1 ****1 -0.2752 15 C13 2.9624 1.4389 1.8436 C.3 1 ****1 -0.0395 16 C14 2.1494 -2.1546 -0.8498 C.ar 1 ****1 -0.0175 17 C15 2.2637 -2.4513 -2.2136 C.ar 1 ****1 -0.0540 18 C16 2.5859 -3.7459 -2.6264 C.ar 1 ****1 -0.0612 19 C17 2.7933 -4.7493 -1.6803 C.ar 1 ****1 -0.0617 20 C18 2.6786 -4.4614 -0.3208 C.ar 1 ****1 -0.0612 21 C19 2.3588 -3.1675 0.0948 C.ar 1 ****1 -0.0540 22 C20 -3.1573 -1.4441 -0.2959 C.2 1 ****1 0.2443 23 N2 -2.9862 -2.5942 -1.0377 N.am 1 ****1 -0.3085 24 O2 -4.2163 -1.1160 0.2254 O.2 1 ****1 -0.2702 25 C21 -4.0865 -3.5022 -1.3381 C.3 1 ****1 0.0234 26 C22 -3.5505 -4.9209 -1.5696 C.3 1 ****1 -0.0345 27 C23 -2.7893 -5.0605 -2.8890 C.3 1 ****1 -0.0514 28 C24 -3.6144 -4.5705 -4.0746 C.3 1 ****1 -0.0529 29 C25 -4.1319 -3.1509 -3.8624 C.3 1 ****1 -0.0514 30 C26 -4.8993 -3.0171 -2.5468 C.3 1 ****1 -0.0345 31 H -3.0995 1.1987 0.0188 H 1 ****1 0.0626 32 H -0.5236 -2.1049 -0.3288 H 1 ****1 0.0632 33 H -1.1858 2.6832 0.1196 H 1 ****1 0.0636 34 H 3.8142 -0.3127 -0.3785 H 1 ****1 0.0599 35 H 3.7349 2.2156 -1.4143 H 1 ****1 0.0294 36 H 4.6299 2.4435 0.0168 H 1 ****1 0.0294 37 H 3.1259 4.4528 -0.9732 H 1 ****1 0.0359 38 H 3.2073 4.2845 0.7193 H 1 ****1 0.0359 39 H 2.3080 0.7325 2.3101 H 1 ****1 0.0254 40 H 2.7742 2.4150 2.2394 H 1 ****1 0.0254 41 H 3.9786 1.1654 2.0371 H 1 ****1 0.0254 42 H 2.1094 -1.7109 -2.9158 H 1 ****1 0.0624 43 H 2.6706 -3.9602 -3.6323 H 1 ****1 0.0618 44 H 3.0319 -5.7055 -1.9866 H 1 ****1 0.0618 45 H 2.8302 -5.2051 0.3785 H 1 ****1 0.0618 46 H 2.2763 -2.9566 1.1017 H 1 ****1 0.0624 47 H -2.0875 -2.8101 -1.3768 H 1 ****1 0.1493 48 H -4.7471 -3.5184 -0.4966 H 1 ****1 0.0498 49 H -4.3766 -5.6010 -1.5782 H 1 ****1 0.0283 50 H -2.8644 -5.1387 -0.7779 H 1 ****1 0.0283 51 H -2.5444 -6.0911 -3.0401 H 1 ****1 0.0266 52 H -1.9060 -4.4597 -2.8281 H 1 ****1 0.0266 53 H -4.4492 -5.2261 -4.2091 H 1 ****1 0.0265 54 H -2.9826 -4.5665 -4.9381 H 1 ****1 0.0265 55 H -4.7842 -2.8955 -4.6713 H 1 ****1 0.0266 56 H -3.2897 -2.4920 -3.8248 H 1 ****1 0.0266 57 H -5.7958 -3.5975 -2.6123 H 1 ****1 0.0283 58 H -5.1116 -1.9788 -2.3993 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 25 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 @MOLECULE DC-LH-0000825 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8410 0.9185 -0.0002 C.ar 1 ****1 -0.0478 2 C2 -1.7381 -0.4699 0.1455 C.ar 1 ****1 0.0376 3 C3 -0.4685 -1.0418 0.2302 C.ar 1 ****1 -0.0401 4 C4 0.6923 -0.2656 0.1088 C.ar 1 ****1 0.0046 5 C5 0.5781 1.1323 -0.0227 C.ar 1 ****1 0.0449 6 C6 -0.6919 1.7147 -0.0888 C.ar 1 ****1 -0.0389 7 C7 2.0228 -0.9248 0.0574 C.2 1 ****1 -0.0109 8 C8 3.1068 -0.1357 0.1812 C.2 1 ****1 -0.0523 9 C9 3.0201 1.3458 0.4216 C.3 1 ****1 0.0589 10 N1 1.7670 1.8932 -0.0736 N.am 1 ****1 -0.2614 11 C10 4.0456 2.1501 -0.3742 C.3 1 ****1 -0.0194 12 C11 3.3985 3.5285 -0.4790 C.3 1 ****1 0.0267 13 C12 1.9197 3.2091 -0.5096 C.2 1 ****1 0.2206 14 O1 1.0655 4.0063 -0.8751 O.2 1 ****1 -0.2752 15 C13 3.1726 1.6035 1.9340 C.3 1 ****1 -0.0395 16 C14 2.2674 -2.3735 -0.0945 C.ar 1 ****1 -0.0175 17 C15 2.2921 -3.2005 1.0362 C.ar 1 ****1 -0.0540 18 C16 2.5206 -4.5709 0.9021 C.ar 1 ****1 -0.0612 19 C17 2.7305 -5.1225 -0.3609 C.ar 1 ****1 -0.0617 20 C18 2.7057 -4.3064 -1.4917 C.ar 1 ****1 -0.0612 21 C19 2.4725 -2.9351 -1.3608 C.ar 1 ****1 -0.0540 22 C20 -2.9889 -1.2685 0.2927 C.2 1 ****1 0.2466 23 N2 -3.0631 -2.5741 -0.1725 N.am 1 ****1 -0.2975 24 O2 -3.9506 -0.7228 0.8355 O.2 1 ****1 -0.2700 25 C21 -4.2975 -3.3259 -0.0098 C.3 1 ****1 0.0150 26 C22 -3.9358 -4.7427 -0.4289 C.3 1 ****1 -0.0357 27 C23 -2.9021 -4.5089 -1.5220 C.3 1 ****1 -0.0357 28 C24 -2.1088 -3.3297 -0.9773 C.3 1 ****1 0.0150 29 H -2.7728 1.3600 -0.0428 H 1 ****1 0.0626 30 H -0.3821 -2.0584 0.3855 H 1 ****1 0.0632 31 H -0.7828 2.7363 -0.2034 H 1 ****1 0.0636 32 H 4.0409 -0.5682 0.1077 H 1 ****1 0.0599 33 H 4.2001 1.7236 -1.3433 H 1 ****1 0.0294 34 H 5.0113 2.1727 0.0860 H 1 ****1 0.0294 35 H 3.7024 4.0288 -1.3747 H 1 ****1 0.0359 36 H 3.6717 4.1844 0.3210 H 1 ****1 0.0359 37 H 2.4446 1.0300 2.4688 H 1 ****1 0.0254 38 H 3.0249 2.6440 2.1352 H 1 ****1 0.0254 39 H 4.1542 1.3154 2.2477 H 1 ****1 0.0254 40 H 2.1407 -2.7944 1.9727 H 1 ****1 0.0624 41 H 2.5341 -5.1759 1.7381 H 1 ****1 0.0618 42 H 2.9043 -6.1350 -0.4592 H 1 ****1 0.0618 43 H 2.8599 -4.7160 -2.4263 H 1 ****1 0.0618 44 H 2.4512 -2.3343 -2.1997 H 1 ****1 0.0624 45 H -5.0676 -2.9300 -0.6384 H 1 ****1 0.0465 46 H -4.6739 -3.2802 0.9908 H 1 ****1 0.0465 47 H -4.7897 -5.2634 -0.8091 H 1 ****1 0.0281 48 H -3.5753 -5.3471 0.3770 H 1 ****1 0.0281 49 H -3.3712 -4.2631 -2.4518 H 1 ****1 0.0281 50 H -2.3001 -5.3684 -1.7310 H 1 ****1 0.0281 51 H -1.7318 -2.7279 -1.7776 H 1 ****1 0.0465 52 H -1.2607 -3.6446 -0.4059 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 23 1 33 1 29 1 34 3 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 20 43 1 48 21 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 @MOLECULE DC-LH-0000826 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3474 0.8114 0.1008 C.ar 1 ****1 -0.0478 2 C2 -2.3157 -0.5738 0.2453 C.ar 1 ****1 0.0376 3 C3 -1.0733 -1.2327 0.1779 C.ar 1 ****1 -0.0401 4 C4 0.1332 -0.5048 0.0993 C.ar 1 ****1 0.0046 5 C5 0.0737 0.9068 0.0927 C.ar 1 ****1 0.0449 6 C6 -1.1673 1.5481 0.0657 C.ar 1 ****1 -0.0389 7 C7 1.4527 -1.1899 -0.0481 C.2 1 ****1 -0.0109 8 C8 2.5625 -0.4274 0.0521 C.2 1 ****1 -0.0523 9 C9 2.5465 1.0371 0.3983 C.3 1 ****1 0.0589 10 N1 1.2744 1.6528 0.0692 N.am 1 ****1 -0.2614 11 C10 3.5107 1.8967 -0.4188 C.3 1 ****1 -0.0194 12 C11 2.9048 3.2949 -0.3016 C.3 1 ****1 0.0267 13 C12 1.4165 3.0254 -0.2280 C.2 1 ****1 0.2206 14 O1 0.5708 3.8775 -0.3924 O.2 1 ****1 -0.2752 15 C13 2.8489 1.1760 1.9063 C.3 1 ****1 -0.0395 16 C14 1.6795 -2.6429 -0.2346 C.ar 1 ****1 -0.0175 17 C15 1.8285 -3.1994 -1.5118 C.ar 1 ****1 -0.0540 18 C16 2.0444 -4.5742 -1.6646 C.ar 1 ****1 -0.0612 19 C17 2.1251 -5.4009 -0.5445 C.ar 1 ****1 -0.0617 20 C18 2.0003 -4.8537 0.7307 C.ar 1 ****1 -0.0612 21 C19 1.7797 -3.4818 0.8853 C.ar 1 ****1 -0.0540 22 C20 -3.5736 -1.3729 0.3674 C.2 1 ****1 0.2466 23 N2 -4.6552 -0.9250 1.1579 N.am 1 ****1 -0.2975 24 O2 -3.6132 -2.4350 -0.2550 O.2 1 ****1 -0.2700 25 C21 -4.6780 0.3291 1.9163 C.3 1 ****1 0.0150 26 C22 -5.5920 0.2889 3.1330 C.3 1 ****1 -0.0371 27 C23 -6.9924 -0.1460 2.7346 C.3 1 ****1 -0.0502 28 C24 -6.9273 -1.5126 2.0665 C.3 1 ****1 -0.0371 29 C25 -5.9593 -1.5364 0.8829 C.3 1 ****1 0.0150 30 H -3.2549 1.2960 0.0189 H 1 ****1 0.0626 31 H -1.0445 -2.2643 0.1860 H 1 ****1 0.0632 32 H -1.2091 2.5782 0.0193 H 1 ****1 0.0636 33 H 3.4762 -0.8755 -0.1191 H 1 ****1 0.0599 34 H 3.5429 1.5754 -1.4390 H 1 ****1 0.0294 35 H 4.5216 1.8437 -0.0721 H 1 ****1 0.0294 36 H 3.1447 3.8895 -1.1582 H 1 ****1 0.0359 37 H 3.2733 3.8412 0.5414 H 1 ****1 0.0359 38 H 2.1666 0.5693 2.4643 H 1 ****1 0.0254 39 H 2.7383 2.1991 2.1995 H 1 ****1 0.0254 40 H 3.8514 0.8559 2.1000 H 1 ****1 0.0254 41 H 1.7787 -2.5923 -2.3448 H 1 ****1 0.0624 42 H 2.1442 -4.9772 -2.6095 H 1 ****1 0.0618 43 H 2.2770 -6.4152 -0.6598 H 1 ****1 0.0618 44 H 2.0706 -5.4615 1.5617 H 1 ****1 0.0618 45 H 1.6896 -3.0824 1.8326 H 1 ****1 0.0624 46 H -5.0132 1.1109 1.2672 H 1 ****1 0.0464 47 H -3.6842 0.4965 2.2758 H 1 ****1 0.0464 48 H -5.6376 1.2640 3.5711 H 1 ****1 0.0280 49 H -5.1990 -0.4146 3.8370 H 1 ****1 0.0280 50 H -7.4063 0.5659 2.0514 H 1 ****1 0.0266 51 H -7.6101 -0.2036 3.6064 H 1 ****1 0.0266 52 H -7.9049 -1.7710 1.7164 H 1 ****1 0.0280 53 H -6.5731 -2.2144 2.7924 H 1 ****1 0.0280 54 H -6.4118 -1.0090 0.0692 H 1 ****1 0.0464 55 H -5.7740 -2.5662 0.6592 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 23 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @MOLECULE DC-LH-0000827 53 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0740 0.7898 0.1336 C.ar 1 ****1 -0.0478 2 C2 -1.9709 -0.5975 0.2939 C.ar 1 ****1 0.0376 3 C3 -0.7015 -1.1827 0.3029 C.ar 1 ****1 -0.0401 4 C4 0.4601 -0.4089 0.1659 C.ar 1 ****1 0.0046 5 C5 0.3465 0.9916 0.0337 C.ar 1 ****1 0.0449 6 C6 -0.9237 1.5767 -0.0173 C.ar 1 ****1 -0.0389 7 C7 1.7904 -1.0711 0.1310 C.2 1 ****1 -0.0109 8 C8 2.8723 -0.2783 0.2627 C.2 1 ****1 -0.0523 9 C9 2.7899 1.2101 0.4776 C.3 1 ****1 0.0589 10 N1 1.5364 1.7510 -0.0239 N.am 1 ****1 -0.2614 11 C10 3.8131 2.0009 -0.3380 C.3 1 ****1 -0.0194 12 C11 3.1690 3.3797 -0.4623 C.3 1 ****1 0.0267 13 C12 1.6847 3.0664 -0.4801 C.2 1 ****1 0.2206 14 O1 0.8379 3.8517 -0.8512 O.2 1 ****1 -0.2752 15 C13 2.9532 1.5051 1.9838 C.3 1 ****1 -0.0395 16 C14 2.0320 -2.5240 -0.0235 C.ar 1 ****1 -0.0175 17 C15 2.1365 -3.0877 -1.3016 C.ar 1 ****1 -0.0540 18 C16 2.3758 -4.4566 -1.4542 C.ar 1 ****1 -0.0612 19 C17 2.5035 -5.2740 -0.3322 C.ar 1 ****1 -0.0617 20 C18 2.3853 -4.7252 0.9439 C.ar 1 ****1 -0.0612 21 C19 2.1525 -3.3551 1.0993 C.ar 1 ****1 -0.0540 22 C20 -3.1976 -1.3894 0.6110 C.2 1 ****1 0.2468 23 N2 -3.3151 -2.7276 0.2074 N.am 1 ****1 -0.2932 24 O2 -4.0660 -0.8317 1.2829 O.2 1 ****1 -0.2700 25 C21 -4.5562 -3.4248 0.5841 C.3 1 ****1 0.0385 26 C22 -4.4148 -4.9507 0.5035 C.3 1 ****1 0.0635 27 O3 -3.8963 -5.3659 -0.7688 O.3 1 ****1 -0.3767 28 C23 -2.6063 -4.7815 -0.9843 C.3 1 ****1 0.0635 29 C24 -2.7004 -3.2552 -1.0182 C.3 1 ****1 0.0385 30 H -3.0043 1.2365 0.1265 H 1 ****1 0.0626 31 H -0.6173 -2.2054 0.4127 H 1 ****1 0.0632 32 H -1.0142 2.5938 -0.1668 H 1 ****1 0.0636 33 H 3.8065 -0.7141 0.2137 H 1 ****1 0.0599 34 H 3.9611 1.5583 -1.3009 H 1 ****1 0.0294 35 H 4.7811 2.0293 0.1170 H 1 ****1 0.0294 36 H 3.4702 3.8640 -1.3676 H 1 ****1 0.0359 37 H 3.4484 4.0468 0.3263 H 1 ****1 0.0359 38 H 2.2299 0.9437 2.5376 H 1 ****1 0.0254 39 H 2.8053 2.5499 2.1607 H 1 ****1 0.0254 40 H 3.9374 1.2260 2.2973 H 1 ****1 0.0254 41 H 2.0362 -2.4887 -2.1359 H 1 ****1 0.0624 42 H 2.4581 -4.8628 -2.3993 H 1 ****1 0.0618 43 H 2.6852 -6.2834 -0.4460 H 1 ****1 0.0618 44 H 2.4698 -5.3310 1.7751 H 1 ****1 0.0618 45 H 2.0688 -2.9533 2.0461 H 1 ****1 0.0624 46 H -5.3384 -3.1164 -0.0776 H 1 ****1 0.0487 47 H -4.7794 -3.1701 1.5991 H 1 ****1 0.0487 48 H -5.3764 -5.3968 0.6492 H 1 ****1 0.0575 49 H -3.7296 -5.2643 1.2632 H 1 ****1 0.0575 50 H -2.2149 -5.1296 -1.9173 H 1 ****1 0.0575 51 H -1.9614 -5.0676 -0.1799 H 1 ****1 0.0575 52 H -3.2935 -2.9618 -1.8590 H 1 ****1 0.0487 53 H -1.7095 -2.8588 -1.0949 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 23 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 @MOLECULE DC-LH-0000828 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9193 0.9140 -0.0851 C.ar 1 ****1 -0.0478 2 C2 -1.8307 -0.4630 0.1603 C.ar 1 ****1 0.0376 3 C3 -0.5722 -1.0539 0.2743 C.ar 1 ****1 -0.0401 4 C4 0.5923 -0.3055 0.0596 C.ar 1 ****1 0.0046 5 C5 0.4971 1.0968 -0.0987 C.ar 1 ****1 0.0449 6 C6 -0.7633 1.6887 -0.2021 C.ar 1 ****1 -0.0389 7 C7 1.9056 -0.9837 -0.1043 C.2 1 ****1 -0.0109 8 C8 3.0065 -0.2118 0.0013 C.2 1 ****1 -0.0523 9 C9 2.9423 1.2531 0.3422 C.3 1 ****1 0.0589 10 N1 1.6977 1.8419 -0.1299 N.am 1 ****1 -0.2614 11 C10 3.9778 2.1033 -0.3932 C.3 1 ****1 -0.0194 12 C11 3.3454 3.4923 -0.3898 C.3 1 ****1 0.0267 13 C12 1.8636 3.1896 -0.4593 C.2 1 ****1 0.2206 14 O1 1.0215 4.0239 -0.7520 O.2 1 ****1 -0.2752 15 C13 3.0930 1.4123 1.8691 C.3 1 ****1 -0.0395 16 C14 2.1105 -2.4035 -0.4646 C.ar 1 ****1 -0.0175 17 C15 2.1216 -2.7971 -1.8102 C.ar 1 ****1 -0.0540 18 C16 2.3236 -4.1376 -2.1551 C.ar 1 ****1 -0.0612 19 C17 2.5137 -5.0923 -1.1560 C.ar 1 ****1 -0.0617 20 C18 2.5019 -4.7089 0.1834 C.ar 1 ****1 -0.0612 21 C19 2.3042 -3.3684 0.5306 C.ar 1 ****1 -0.0540 22 C20 -3.0888 -1.2307 0.3709 C.2 1 ****1 0.2466 23 N2 -3.1966 -2.5770 -0.0441 N.am 1 ****1 -0.2975 24 O2 -4.0137 -0.6400 0.9313 O.2 1 ****1 -0.2700 25 C21 -4.5161 -3.1685 0.1854 C.3 1 ****1 0.0157 26 C22 -4.5433 -4.6907 0.0694 C.3 1 ****1 -0.0242 27 C23 -3.8521 -5.2009 -1.1920 C.3 1 ****1 0.0593 28 C24 -2.4605 -4.5820 -1.3176 C.3 1 ****1 -0.0242 29 C25 -2.4902 -3.0581 -1.2352 C.3 1 ****1 0.0157 30 C26 -4.6913 -4.9447 -2.4335 C.2 1 ****1 0.3100 31 O3 -5.5646 -5.9698 -2.6386 O.3 1 ****1 -0.4677 32 O4 -4.6019 -3.9601 -3.1531 O.2 1 ****1 -0.2505 33 C27 -6.3791 -5.7956 -3.8005 C.3 1 ****1 0.0817 34 H -2.8457 1.3588 -0.1801 H 1 ****1 0.0626 35 H -0.4983 -2.0536 0.5195 H 1 ****1 0.0632 36 H -0.8411 2.7046 -0.3659 H 1 ****1 0.0636 37 H 3.9304 -0.6429 -0.1580 H 1 ****1 0.0599 38 H 4.1257 1.7504 -1.3925 H 1 ****1 0.0294 39 H 4.9451 2.0790 0.0636 H 1 ****1 0.0294 40 H 3.6621 4.0615 -1.2386 H 1 ****1 0.0359 41 H 3.6173 4.0782 0.4632 H 1 ****1 0.0359 42 H 2.3603 0.8101 2.3645 H 1 ****1 0.0254 43 H 2.9512 2.4386 2.1364 H 1 ****1 0.0254 44 H 4.0721 1.0985 2.1655 H 1 ****1 0.0254 45 H 1.9797 -2.0931 -2.5513 H 1 ****1 0.0624 46 H 2.3321 -4.4200 -3.1476 H 1 ****1 0.0618 47 H 2.6629 -6.0817 -1.4087 H 1 ****1 0.0618 48 H 2.6395 -5.4164 0.9220 H 1 ****1 0.0618 49 H 2.3011 -3.0898 1.5243 H 1 ****1 0.0624 50 H -5.1960 -2.7640 -0.5350 H 1 ****1 0.0465 51 H -4.7914 -2.9299 1.1915 H 1 ****1 0.0465 52 H -5.5631 -5.0142 0.0548 H 1 ****1 0.0288 53 H -4.0127 -5.0870 0.9098 H 1 ****1 0.0288 54 H -3.7419 -6.2619 -1.1075 H 1 ****1 0.0414 55 H -2.0418 -4.8667 -2.2602 H 1 ****1 0.0288 56 H -1.8697 -4.9407 -0.5008 H 1 ****1 0.0288 57 H -2.9832 -2.6764 -2.1048 H 1 ****1 0.0465 58 H -1.4786 -2.7146 -1.1758 H 1 ****1 0.0465 59 H -7.0388 -6.6318 -3.9022 H 1 ****1 0.0661 60 H -5.7547 -5.7265 -4.6666 H 1 ****1 0.0661 61 H -6.9533 -4.8981 -3.7022 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 27 30 1 33 28 29 1 34 29 23 1 35 30 31 1 36 30 32 2 37 31 33 1 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 20 48 1 53 21 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 33 59 1 64 33 60 1 65 33 61 1 @MOLECULE DC-LH-0000829 53 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3518 0.7443 0.1030 C.ar 1 ****1 -0.0478 2 C2 -2.2755 -0.6444 0.2483 C.ar 1 ****1 0.0376 3 C3 -1.0088 -1.2388 0.3522 C.ar 1 ****1 -0.0401 4 C4 0.1674 -0.4906 0.1875 C.ar 1 ****1 0.0046 5 C5 0.0787 0.9162 0.0937 C.ar 1 ****1 0.0449 6 C6 -1.1851 1.5174 0.0462 C.ar 1 ****1 -0.0389 7 C7 1.4781 -1.1762 0.0204 C.2 1 ****1 -0.0109 8 C8 2.5855 -0.4119 0.0897 C.2 1 ****1 -0.0523 9 C9 2.5513 1.0539 0.4148 C.3 1 ****1 0.0589 10 N1 1.2796 1.6587 0.0513 N.am 1 ****1 -0.2614 11 C10 3.5315 1.8936 -0.4025 C.3 1 ****1 -0.0194 12 C11 2.9244 3.2936 -0.3227 C.3 1 ****1 0.0267 13 C12 1.4306 3.0186 -0.2629 C.2 1 ****1 0.2206 14 O1 0.5891 3.8598 -0.4648 O.2 1 ****1 -0.2752 15 C13 2.8337 1.2065 1.9247 C.3 1 ****1 -0.0395 16 C14 1.6945 -2.6252 -0.1913 C.ar 1 ****1 -0.0175 17 C15 1.7867 -3.1699 -1.4794 C.ar 1 ****1 -0.0540 18 C16 2.0284 -4.5375 -1.6512 C.ar 1 ****1 -0.0612 19 C17 2.1772 -5.3675 -0.5403 C.ar 1 ****1 -0.0617 20 C18 2.0833 -4.8338 0.7435 C.ar 1 ****1 -0.0612 21 C19 1.8451 -3.4687 0.9175 C.ar 1 ****1 -0.0540 22 C20 -3.5490 -1.4489 0.3448 C.2 1 ****1 0.2467 23 N2 -3.5926 -2.7500 -0.2036 N.am 1 ****1 -0.2960 24 O2 -4.5235 -0.9148 0.8759 O.2 1 ****1 -0.2700 25 C21 -4.8730 -3.4819 -0.0955 C.3 1 ****1 0.0240 26 C22 -4.7300 -5.0100 -0.0524 C.3 1 ****1 0.0096 27 S1 -3.8571 -5.6672 -1.5089 S.3 1 ****1 -0.1577 28 C23 -2.3794 -4.6302 -1.3533 C.3 1 ****1 0.0096 29 C24 -2.7414 -3.1500 -1.3419 C.3 1 ****1 0.0240 30 H -3.2740 1.2028 0.0371 H 1 ****1 0.0626 31 H -0.9403 -2.2485 0.5543 H 1 ****1 0.0632 32 H -1.2578 2.5439 -0.0316 H 1 ****1 0.0636 33 H 3.5004 -0.8546 -0.0891 H 1 ****1 0.0599 34 H 3.5809 1.5518 -1.4152 H 1 ****1 0.0294 35 H 4.5366 1.8459 -0.0387 H 1 ****1 0.0294 36 H 3.1744 3.8706 -1.1884 H 1 ****1 0.0359 37 H 3.2815 3.8600 0.5119 H 1 ****1 0.0359 38 H 2.1383 0.6120 2.4795 H 1 ****1 0.0254 39 H 2.7283 2.2336 2.2053 H 1 ****1 0.0254 40 H 3.8304 0.8795 2.1359 H 1 ****1 0.0254 41 H 1.6757 -2.5600 -2.3044 H 1 ****1 0.0624 42 H 2.0968 -4.9328 -2.6021 H 1 ****1 0.0618 43 H 2.3567 -6.3756 -0.6689 H 1 ****1 0.0618 44 H 2.1897 -5.4476 1.5662 H 1 ****1 0.0618 45 H 1.7796 -3.0780 1.8705 H 1 ****1 0.0624 46 H -5.4767 -3.2263 -0.9410 H 1 ****1 0.0473 47 H -5.3128 -3.1907 0.8355 H 1 ****1 0.0473 48 H -5.7066 -5.4454 -0.0118 H 1 ****1 0.0392 49 H -4.1531 -5.2593 0.8135 H 1 ****1 0.0392 50 H -1.7289 -4.8237 -2.1805 H 1 ****1 0.0392 51 H -1.8960 -4.8671 -0.4286 H 1 ****1 0.0392 52 H -3.2632 -2.9239 -2.2483 H 1 ****1 0.0473 53 H -1.8241 -2.6071 -1.2490 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 23 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 @MOLECULE DC-LH-0000830 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3041 0.7238 0.0188 C.ar 1 ****1 -0.0478 2 C2 -2.2145 -0.6526 0.2458 C.ar 1 ****1 0.0376 3 C3 -0.9522 -1.2266 0.4200 C.ar 1 ****1 -0.0401 4 C4 0.2148 -0.4763 0.2372 C.ar 1 ****1 0.0046 5 C5 0.1182 0.9213 0.1007 C.ar 1 ****1 0.0449 6 C6 -1.1461 1.5099 -0.0177 C.ar 1 ****1 -0.0389 7 C7 1.5216 -1.1615 0.0599 C.2 1 ****1 -0.0109 8 C8 2.6278 -0.3948 0.1004 C.2 1 ****1 -0.0523 9 C9 2.5914 1.0720 0.4264 C.3 1 ****1 0.0589 10 N1 1.3153 1.6710 0.0656 N.am 1 ****1 -0.2614 11 C10 3.5590 1.9154 -0.4025 C.3 1 ****1 -0.0194 12 C11 2.9448 3.3110 -0.3246 C.3 1 ****1 0.0267 13 C12 1.4641 3.0210 -0.2549 C.2 1 ****1 0.2206 14 O1 0.6034 3.8702 -0.4611 O.2 1 ****1 -0.2752 15 C13 2.8825 1.2259 1.9333 C.3 1 ****1 -0.0395 16 C14 1.7176 -2.5988 -0.2262 C.ar 1 ****1 -0.0175 17 C15 1.9095 -3.5046 0.8241 C.ar 1 ****1 -0.0540 18 C16 2.1072 -4.8614 0.5581 C.ar 1 ****1 -0.0612 19 C17 2.1181 -5.3215 -0.7579 C.ar 1 ****1 -0.0617 20 C18 1.9264 -4.4271 -1.8102 C.ar 1 ****1 -0.0612 21 C19 1.7249 -3.0695 -1.5466 C.ar 1 ****1 -0.0540 22 C20 -3.4680 -1.4554 0.3554 C.2 1 ****1 0.2470 23 N2 -3.4756 -2.8101 0.0019 N.am 1 ****1 -0.2874 24 O2 -4.4694 -0.8867 0.7910 O.2 1 ****1 -0.2700 25 C21 -4.7305 -3.5495 0.1967 C.3 1 ****1 0.0552 26 C22 -4.5001 -5.0681 0.3504 C.3 1 ****1 -0.0174 27 N3 -3.6426 -5.6474 -0.7045 N.4 1 ****1 0.2292 28 C23 -2.3705 -4.9042 -0.7389 C.3 1 ****1 -0.0174 29 C24 -2.5956 -3.4094 -1.0122 C.3 1 ****1 0.0552 30 H -3.2275 1.1622 -0.1225 H 1 ****1 0.0626 31 H -0.8795 -2.2205 0.6879 H 1 ****1 0.0632 32 H -1.2255 2.5324 -0.1329 H 1 ****1 0.0636 33 H 3.5400 -0.8333 -0.1012 H 1 ****1 0.0599 34 H 3.6024 1.5694 -1.4141 H 1 ****1 0.0294 35 H 4.5671 1.8761 -0.0459 H 1 ****1 0.0294 36 H 3.1844 3.8867 -1.1941 H 1 ****1 0.0359 37 H 3.3035 3.8863 0.5033 H 1 ****1 0.0359 38 H 2.1940 0.6275 2.4925 H 1 ****1 0.0254 39 H 2.7732 2.2524 2.2147 H 1 ****1 0.0254 40 H 3.8824 0.9044 2.1381 H 1 ****1 0.0254 41 H 1.9049 -3.1681 1.7997 H 1 ****1 0.0624 42 H 2.2454 -5.5243 1.3369 H 1 ****1 0.0618 43 H 2.2680 -6.3238 -0.9531 H 1 ****1 0.0618 44 H 1.9334 -4.7678 -2.7844 H 1 ****1 0.0618 45 H 1.5808 -2.4105 -2.3276 H 1 ****1 0.0624 46 H -5.3633 -3.3817 -0.6497 H 1 ****1 0.0517 47 H -5.1819 -3.1946 1.0996 H 1 ****1 0.0517 48 H -5.4505 -5.5589 0.3209 H 1 ****1 0.0829 49 H -3.9940 -5.2155 1.2816 H 1 ****1 0.0829 50 H -4.1099 -5.5702 -1.6078 H 1 ****1 0.2015 51 H -3.4650 -6.6322 -0.5068 H 1 ****1 0.2015 52 H -1.7525 -5.3094 -1.5127 H 1 ****1 0.0829 53 H -1.8999 -5.0023 0.2170 H 1 ****1 0.0829 54 H -3.0453 -3.2947 -1.9763 H 1 ****1 0.0517 55 H -1.6489 -2.9120 -0.9759 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 23 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @MOLECULE DC-LH-0000831 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3712 1.2211 -0.0214 C.ar 1 ****1 -0.0478 2 C2 -1.2976 -0.1416 0.2879 C.ar 1 ****1 0.0376 3 C3 -0.0468 -0.7257 0.4836 C.ar 1 ****1 -0.0401 4 C4 1.1277 -0.0012 0.2515 C.ar 1 ****1 0.0046 5 C5 1.0541 1.3800 -0.0129 C.ar 1 ****1 0.0449 6 C6 -0.2010 1.9820 -0.1624 C.ar 1 ****1 -0.0389 7 C7 2.4313 -0.7083 0.1812 C.2 1 ****1 -0.0109 8 C8 3.5434 0.0471 0.2482 C.2 1 ****1 -0.0523 9 C9 3.4984 1.5380 0.4402 C.3 1 ****1 0.0589 10 N1 2.2694 2.0995 -0.1089 N.am 1 ****1 -0.2614 11 C10 4.5640 2.2819 -0.3633 C.3 1 ****1 -0.0194 12 C11 3.9556 3.6716 -0.5473 C.3 1 ****1 0.0267 13 C12 2.4708 3.3863 -0.5989 C.2 1 ****1 0.2206 14 O1 1.6463 4.1902 -1.0181 O.2 1 ****1 -0.2752 15 C13 3.6281 1.8478 1.9437 C.3 1 ****1 -0.0395 16 C14 2.6081 -2.1608 -0.0117 C.ar 1 ****1 -0.0175 17 C15 2.6717 -2.7028 -1.3028 C.ar 1 ****1 -0.0540 18 C16 2.8193 -4.0802 -1.4803 C.ar 1 ****1 -0.0612 19 C17 2.8994 -4.9212 -0.3709 C.ar 1 ****1 -0.0617 20 C18 2.8342 -4.3877 0.9159 C.ar 1 ****1 -0.0612 21 C19 2.6920 -3.0111 1.0963 C.ar 1 ****1 -0.0540 22 C20 -2.5490 -0.9301 0.4657 C.2 1 ****1 0.2470 23 N2 -2.5890 -2.2917 0.1017 N.am 1 ****1 -0.2874 24 O2 -3.5208 -0.3486 0.9485 O.2 1 ****1 -0.2700 25 C21 -3.8823 -2.9524 0.3300 C.3 1 ****1 0.0552 26 C22 -3.8485 -4.4800 0.1341 C.3 1 ****1 -0.0159 27 N3 -3.2129 -4.9253 -1.1223 N.4 1 ****1 0.2353 28 C23 -1.8585 -4.3483 -1.1768 C.3 1 ****1 -0.0159 29 C24 -1.8079 -2.8147 -1.0356 C.3 1 ****1 0.0552 30 C25 -4.0023 -4.5450 -2.2945 C.3 1 ****1 -0.0430 31 H -2.2923 1.6694 -0.1466 H 1 ****1 0.0626 32 H 0.0136 -1.7049 0.8038 H 1 ****1 0.0632 33 H -0.2656 2.9894 -0.3771 H 1 ****1 0.0636 34 H 4.4625 -0.4147 0.1646 H 1 ****1 0.0599 35 H 4.7323 1.8085 -1.3080 H 1 ****1 0.0294 36 H 5.5174 2.3021 0.1219 H 1 ****1 0.0294 37 H 4.2928 4.1221 -1.4574 H 1 ****1 0.0359 38 H 4.2274 4.3579 0.2273 H 1 ****1 0.0359 39 H 2.8726 1.3164 2.4838 H 1 ****1 0.0254 40 H 3.5076 2.8990 2.1030 H 1 ****1 0.0254 41 H 4.5941 1.5432 2.2886 H 1 ****1 0.0254 42 H 2.6091 -2.0820 -2.1249 H 1 ****1 0.0624 43 H 2.8692 -4.4755 -2.4323 H 1 ****1 0.0618 44 H 3.0069 -5.9391 -0.5022 H 1 ****1 0.0618 45 H 2.8913 -5.0116 1.7359 H 1 ****1 0.0618 46 H 2.6485 -2.6191 2.0499 H 1 ****1 0.0624 47 H -4.5955 -2.5412 -0.3535 H 1 ****1 0.0517 48 H -4.1434 -2.7771 1.3527 H 1 ****1 0.0517 49 H -4.8561 -4.8400 0.1441 H 1 ****1 0.0830 50 H -3.2536 -4.8745 0.9311 H 1 ****1 0.0830 51 H -3.1590 -5.9438 -1.1360 H 1 ****1 0.2032 52 H -1.4214 -4.6114 -2.1173 H 1 ****1 0.0830 53 H -1.3251 -4.7475 -0.3395 H 1 ****1 0.0830 54 H -2.1915 -2.3809 -1.9353 H 1 ****1 0.0517 55 H -0.7859 -2.5534 -0.8560 H 1 ****1 0.0517 56 H -4.0932 -3.4796 -2.3329 H 1 ****1 0.0778 57 H -4.9758 -4.9838 -2.2265 H 1 ****1 0.0778 58 H -3.5151 -4.8936 -3.1810 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 23 25 1 29 25 26 1 30 26 27 1 31 27 28 1 32 27 30 1 33 28 29 1 34 29 23 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 @MOLECULE DC-LH-0000832 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8701 0.8933 0.4284 C.ar 1 ****1 -0.0478 2 C2 -1.7718 -0.4988 0.5129 C.ar 1 ****1 0.0377 3 C3 -0.5078 -1.1167 0.4573 C.ar 1 ****1 -0.0401 4 C4 0.6577 -0.3568 0.2700 C.ar 1 ****1 0.0046 5 C5 0.5394 1.0523 0.2073 C.ar 1 ****1 0.0449 6 C6 -0.7195 1.6632 0.2681 C.ar 1 ****1 -0.0389 7 C7 1.9917 -1.0020 0.0630 C.2 1 ****1 -0.0109 8 C8 3.0712 -0.1949 0.1694 C.2 1 ****1 -0.0523 9 C9 2.9905 1.2703 0.5196 C.3 1 ****1 0.0589 10 N1 1.7168 1.8276 0.0987 N.am 1 ****1 -0.2614 11 C10 3.9780 2.1542 -0.2466 C.3 1 ****1 -0.0194 12 C11 3.3003 3.5228 -0.2460 C.3 1 ****1 0.0267 13 C12 1.8313 3.1703 -0.2625 C.2 1 ****1 0.2206 14 O1 0.9494 3.9734 -0.5548 O.2 1 ****1 -0.2752 15 C13 3.1848 1.4448 2.0403 C.3 1 ****1 -0.0395 16 C14 2.2716 -2.4256 -0.2758 C.ar 1 ****1 -0.0175 17 C15 2.3745 -2.8382 -1.6144 C.ar 1 ****1 -0.0540 18 C16 2.7395 -4.1538 -1.9369 C.ar 1 ****1 -0.0612 19 C17 3.0130 -5.0731 -0.9268 C.ar 1 ****1 -0.0617 20 C18 2.9026 -4.6821 0.4059 C.ar 1 ****1 -0.0612 21 C19 2.5307 -3.3690 0.7298 C.ar 1 ****1 -0.0540 22 C20 -2.9877 -1.3571 0.6525 C.2 1 ****1 0.2483 23 N2 -4.1250 -0.8752 0.0235 N.am 1 ****1 -0.2815 24 O2 -2.8794 -2.4121 1.2679 O.2 1 ****1 -0.2699 25 C21 -5.3917 -1.4947 -0.0618 C.ar 1 ****1 0.0337 26 C22 -5.6966 -2.7323 0.5057 C.ar 1 ****1 -0.0405 27 C23 -6.9656 -3.2979 0.3366 C.ar 1 ****1 -0.0600 28 C24 -7.9447 -2.6262 -0.3913 C.ar 1 ****1 -0.0616 29 C25 -7.6587 -1.3823 -0.9456 C.ar 1 ****1 -0.0600 30 C26 -6.3889 -0.8202 -0.7818 C.ar 1 ****1 -0.0405 31 H -2.7937 1.3503 0.4845 H 1 ****1 0.0626 32 H -0.4373 -2.1416 0.5554 H 1 ****1 0.0632 33 H -0.7955 2.6897 0.1939 H 1 ****1 0.0636 34 H 4.0034 -0.6044 0.0015 H 1 ****1 0.0599 35 H 4.1174 1.7963 -1.2452 H 1 ****1 0.0294 36 H 4.9532 2.1703 0.1934 H 1 ****1 0.0294 37 H 3.5709 4.0870 -1.1139 H 1 ****1 0.0359 38 H 3.5797 4.1328 0.5875 H 1 ****1 0.0359 39 H 2.4889 0.8220 2.5626 H 1 ****1 0.0254 40 H 3.0173 2.4676 2.3062 H 1 ****1 0.0254 41 H 4.1828 1.1659 2.3067 H 1 ****1 0.0254 42 H 2.1790 -2.1643 -2.3711 H 1 ****1 0.0624 43 H 2.8057 -4.4414 -2.9258 H 1 ****1 0.0618 44 H 3.2953 -6.0371 -1.1639 H 1 ****1 0.0618 45 H 3.0954 -5.3617 1.1582 H 1 ****1 0.0618 46 H 2.4466 -3.0932 1.7208 H 1 ****1 0.0624 47 H -4.0400 0.0020 -0.4154 H 1 ****1 0.1551 48 H -4.9811 -3.2344 1.0543 H 1 ****1 0.0636 49 H -7.1769 -4.2179 0.7537 H 1 ****1 0.0618 50 H -8.8775 -3.0489 -0.5189 H 1 ****1 0.0618 51 H -8.3834 -0.8749 -1.4771 H 1 ****1 0.0618 52 H -6.1828 0.1023 -1.1959 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 25 ar 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 23 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 29 51 1 56 30 52 1 @MOLECULE DC-LH-0000833 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1402 0.9040 0.3066 C.ar 1 ****1 -0.0478 2 C2 -1.9876 -0.4212 -0.1158 C.ar 1 ****1 0.0377 3 C3 -0.7083 -0.9387 -0.3571 C.ar 1 ****1 -0.0401 4 C4 0.4250 -0.1241 -0.1870 C.ar 1 ****1 0.0046 5 C5 0.2405 1.2356 0.1599 C.ar 1 ****1 0.0449 6 C6 -1.0356 1.7334 0.4237 C.ar 1 ****1 -0.0389 7 C7 1.7952 -0.6493 -0.4445 C.2 1 ****1 -0.0109 8 C8 2.8334 0.1712 -0.1809 C.2 1 ****1 -0.0523 9 C9 2.6934 1.5596 0.3853 C.3 1 ****1 0.0589 10 N1 1.3611 2.0843 0.1881 N.am 1 ****1 -0.2614 11 C10 3.5483 2.6033 -0.3334 C.3 1 ****1 -0.0194 12 C11 2.8052 3.9103 -0.0683 C.3 1 ****1 0.0267 13 C12 1.3605 3.4733 0.0102 C.2 1 ****1 0.2206 14 O1 0.4217 4.2380 -0.0924 O.2 1 ****1 -0.2752 15 C13 3.0197 1.5219 1.8915 C.3 1 ****1 -0.0395 16 C14 2.1450 -2.0245 -0.8681 C.ar 1 ****1 -0.0175 17 C15 2.3439 -2.3355 -2.2189 C.ar 1 ****1 -0.0540 18 C16 2.6909 -3.6359 -2.6003 C.ar 1 ****1 -0.0612 19 C17 2.8436 -4.6326 -1.6368 C.ar 1 ****1 -0.0617 20 C18 2.6565 -4.3303 -0.2894 C.ar 1 ****1 -0.0612 21 C19 2.3106 -3.0317 0.0942 C.ar 1 ****1 -0.0540 22 C20 -3.2391 -1.1717 -0.3802 C.2 1 ****1 0.2483 23 N2 -3.1921 -2.5475 -0.2452 N.am 1 ****1 -0.2815 24 O2 -4.2199 -0.5016 -0.6883 O.2 1 ****1 -0.2699 25 C21 -4.2941 -3.4207 -0.3985 C.ar 1 ****1 0.0337 26 C22 -5.5885 -2.9726 -0.6674 C.ar 1 ****1 -0.0402 27 C23 -6.6630 -3.8579 -0.7044 C.ar 1 ****1 -0.0571 28 C24 -6.4618 -5.2214 -0.5004 C.ar 1 ****1 -0.0503 29 C25 -5.1602 -5.6889 -0.2868 C.ar 1 ****1 -0.0571 30 C26 -4.0826 -4.7937 -0.2348 C.ar 1 ****1 -0.0402 31 C27 -7.6476 -6.1320 -0.4115 C.3 1 ****1 -0.0397 32 H -3.0800 1.2658 0.5321 H 1 ****1 0.0626 33 H -0.5976 -1.9190 -0.6601 H 1 ****1 0.0632 34 H -1.1573 2.7186 0.7058 H 1 ****1 0.0636 35 H 3.7850 -0.1751 -0.3800 H 1 ****1 0.0599 36 H 3.6015 2.3987 -1.3823 H 1 ****1 0.0294 37 H 4.5619 2.6216 0.0090 H 1 ****1 0.0294 38 H 2.9533 4.6054 -0.8682 H 1 ****1 0.0359 39 H 3.1410 4.4135 0.8142 H 1 ****1 0.0359 40 H 2.4092 0.7851 2.3703 H 1 ****1 0.0254 41 H 2.8248 2.4816 2.3228 H 1 ****1 0.0254 42 H 4.0515 1.2730 2.0268 H 1 ****1 0.0254 43 H 2.2339 -1.6019 -2.9364 H 1 ****1 0.0624 44 H 2.8343 -3.8584 -3.5978 H 1 ****1 0.0618 45 H 3.0947 -5.5923 -1.9212 H 1 ****1 0.0618 46 H 2.7735 -5.0655 0.4254 H 1 ****1 0.0618 47 H 2.1758 -2.8120 1.0935 H 1 ****1 0.0624 48 H -2.3218 -2.9513 -0.0246 H 1 ****1 0.1551 49 H -5.7519 -1.9687 -0.8418 H 1 ****1 0.0636 50 H -7.6147 -3.5015 -0.8840 H 1 ****1 0.0621 51 H -4.9924 -6.7000 -0.1668 H 1 ****1 0.0621 52 H -3.1273 -5.1499 -0.0747 H 1 ****1 0.0636 53 H -8.5402 -5.5756 -0.6080 H 1 ****1 0.0278 54 H -7.6998 -6.5550 0.5700 H 1 ****1 0.0278 55 H -7.5501 -6.9161 -1.1330 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 28 31 1 34 29 30 ar 35 30 25 ar 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 26 49 1 54 27 50 1 55 29 51 1 56 30 52 1 57 31 53 1 58 31 54 1 59 31 55 1 @MOLECULE DC-LH-0000834 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0746 1.0243 -0.4739 C.ar 1 ****1 -0.0478 2 C2 -0.7779 -0.3205 -0.2214 C.ar 1 ****1 0.0377 3 C3 0.5554 -0.7287 -0.0786 C.ar 1 ****1 -0.0401 4 C4 1.5963 0.1990 -0.1707 C.ar 1 ****1 0.0046 5 C5 1.2797 1.5657 -0.3548 C.ar 1 ****1 0.0449 6 C6 -0.0478 1.9645 -0.5484 C.ar 1 ****1 -0.0389 7 C7 3.0201 -0.2468 -0.1252 C.2 1 ****1 -0.0109 8 C8 3.9307 0.7150 0.1349 C.2 1 ****1 -0.0523 9 C9 3.5602 2.1529 0.4056 C.3 1 ****1 0.0589 10 N1 2.3322 2.5017 -0.2919 N.am 1 ****1 -0.2614 11 C10 4.5435 3.1596 -0.1886 C.3 1 ****1 -0.0194 12 C11 3.6891 4.4058 -0.4059 C.3 1 ****1 0.0267 13 C12 2.3139 3.8405 -0.7004 C.2 1 ****1 0.2206 14 O1 1.4145 4.4829 -1.1985 O.2 1 ****1 -0.2752 15 C13 3.4098 2.3705 1.9264 C.3 1 ****1 -0.0395 16 C14 3.5373 -1.6187 -0.3826 C.ar 1 ****1 -0.0175 17 C15 3.8502 -2.0260 -1.6891 C.ar 1 ****1 -0.0540 18 C16 4.3885 -3.2965 -1.9370 C.ar 1 ****1 -0.0612 19 C17 4.6324 -4.1725 -0.8818 C.ar 1 ****1 -0.0617 20 C18 4.3224 -3.7839 0.4200 C.ar 1 ****1 -0.0612 21 C19 3.7724 -2.5179 0.6685 C.ar 1 ****1 -0.0540 22 C20 -1.9115 -1.2791 -0.0834 C.2 1 ****1 0.2483 23 N2 -1.6177 -2.5912 -0.4257 N.am 1 ****1 -0.2815 24 O2 -2.9868 -0.8429 0.2948 O.2 1 ****1 -0.2699 25 C21 -2.5012 -3.6868 -0.4180 C.ar 1 ****1 0.0338 26 C22 -3.8458 -3.5893 -0.0552 C.ar 1 ****1 -0.0378 27 C23 -4.6637 -4.7197 -0.0592 C.ar 1 ****1 -0.0247 28 C24 -4.1352 -5.9481 -0.4282 C.ar 1 ****1 0.1235 29 C25 -2.8033 -6.0667 -0.8031 C.ar 1 ****1 -0.0247 30 C26 -1.9845 -4.9347 -0.8009 C.ar 1 ****1 -0.0378 31 F1 -4.9197 -7.0329 -0.4209 F 1 ****1 -0.2055 32 H -2.0545 1.3200 -0.6052 H 1 ****1 0.0626 33 H 0.7702 -1.7229 0.0961 H 1 ****1 0.0632 34 H -0.2664 2.9535 -0.7461 H 1 ****1 0.0636 35 H 4.9292 0.4544 0.1495 H 1 ****1 0.0599 36 H 4.9428 2.8032 -1.1151 H 1 ****1 0.0294 37 H 5.3891 3.3386 0.4421 H 1 ****1 0.0294 38 H 4.0523 4.9799 -1.2326 H 1 ****1 0.0359 39 H 3.6974 5.0700 0.4330 H 1 ****1 0.0359 40 H 2.7180 1.6566 2.3222 H 1 ****1 0.0254 41 H 3.0461 3.3597 2.1109 H 1 ****1 0.0254 42 H 4.3610 2.2461 2.4003 H 1 ****1 0.0254 43 H 3.6818 -1.3817 -2.4774 H 1 ****1 0.0624 44 H 4.6048 -3.5836 -2.9044 H 1 ****1 0.0618 45 H 5.0400 -5.1031 -1.0629 H 1 ****1 0.0618 46 H 4.4984 -4.4306 1.2048 H 1 ****1 0.0618 47 H 3.5378 -2.2447 1.6356 H 1 ****1 0.0624 48 H -0.6916 -2.7757 -0.7039 H 1 ****1 0.1551 49 H -4.2377 -2.6744 0.2179 H 1 ****1 0.0637 50 H -5.6567 -4.6424 0.2110 H 1 ****1 0.0647 51 H -2.4213 -6.9842 -1.0812 H 1 ****1 0.0647 52 H -0.9949 -5.0163 -1.0822 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 28 31 1 34 29 30 ar 35 30 25 ar 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 26 49 1 54 27 50 1 55 29 51 1 56 30 52 1 @MOLECULE DC-LH-0000835 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5176 1.4337 -0.0796 C.ar 1 ****1 -0.0478 2 C2 -1.4957 0.0360 -0.0414 C.ar 1 ****1 0.0374 3 C3 -0.2760 -0.6480 -0.1523 C.ar 1 ****1 -0.0401 4 C4 0.9331 0.0572 -0.2439 C.ar 1 ****1 0.0046 5 C5 0.9030 1.4715 -0.1918 C.ar 1 ****1 0.0449 6 C6 -0.3219 2.1463 -0.1562 C.ar 1 ****1 -0.0389 7 C7 2.2292 -0.6494 -0.4649 C.2 1 ****1 -0.0109 8 C8 3.3544 0.0603 -0.2380 C.2 1 ****1 -0.0523 9 C9 3.3450 1.4832 0.2557 C.3 1 ****1 0.0589 10 N1 2.1315 2.1655 -0.1632 N.am 1 ****1 -0.2614 11 C10 4.4231 2.3646 -0.3769 C.3 1 ****1 -0.0194 12 C11 3.8369 3.7702 -0.2684 C.3 1 ****1 0.0267 13 C12 2.3506 3.5265 -0.3807 C.2 1 ****1 0.2206 14 O1 1.5407 4.4131 -0.6214 O.2 1 ****1 -0.2752 15 C13 3.4762 1.4828 1.7927 C.3 1 ****1 -0.0395 16 C14 2.4015 -2.0327 -0.9699 C.ar 1 ****1 -0.0175 17 C15 2.4514 -2.2720 -2.3510 C.ar 1 ****1 -0.0540 18 C16 2.6091 -3.5713 -2.8447 C.ar 1 ****1 -0.0612 19 C17 2.7055 -4.6462 -1.9636 C.ar 1 ****1 -0.0617 20 C18 2.6685 -4.4194 -0.5884 C.ar 1 ****1 -0.0612 21 C19 2.5322 -3.1173 -0.0921 C.ar 1 ****1 -0.0540 22 C20 -2.7502 -0.7522 0.0916 C.2 1 ****1 0.2444 23 N2 -3.7786 -0.1437 0.7701 N.am 1 ****1 -0.3072 24 O2 -2.8198 -1.8908 -0.3603 O.2 1 ****1 -0.2702 25 C21 -5.0268 -0.8285 1.0129 C.3 1 ****1 0.0371 26 C22 -5.9692 0.0572 1.7846 C.ar 1 ****1 -0.0303 27 C23 -6.4122 1.2700 1.2334 C.ar 1 ****1 -0.0571 28 C24 -7.2570 2.1110 1.9574 C.ar 1 ****1 -0.0615 29 C25 -7.6727 1.7463 3.2363 C.ar 1 ****1 -0.0617 30 C26 -7.2440 0.5419 3.7920 C.ar 1 ****1 -0.0615 31 C27 -6.3951 -0.2994 3.0708 C.ar 1 ****1 -0.0571 32 H -2.4181 1.9372 -0.0513 H 1 ****1 0.0626 33 H -0.2682 -1.6799 -0.1668 H 1 ****1 0.0632 34 H -0.3405 3.1777 -0.1867 H 1 ****1 0.0636 35 H 4.2648 -0.3936 -0.4112 H 1 ****1 0.0599 36 H 4.5867 2.0955 -1.3995 H 1 ****1 0.0294 37 H 5.3752 2.2702 0.1023 H 1 ****1 0.0294 38 H 4.1856 4.3950 -1.0640 H 1 ****1 0.0359 39 H 4.1151 4.2752 0.6330 H 1 ****1 0.0359 40 H 2.7144 0.8616 2.2154 H 1 ****1 0.0254 41 H 3.3667 2.4817 2.1603 H 1 ****1 0.0254 42 H 4.4384 1.1047 2.0684 H 1 ****1 0.0254 43 H 2.3709 -1.4816 -3.0096 H 1 ****1 0.0624 44 H 2.6541 -3.7339 -3.8628 H 1 ****1 0.0618 45 H 2.8040 -5.6069 -2.3275 H 1 ****1 0.0618 46 H 2.7419 -5.2140 0.0659 H 1 ****1 0.0618 47 H 2.5280 -2.9551 0.9270 H 1 ****1 0.0624 48 H -3.6622 0.7775 1.0973 H 1 ****1 0.1493 49 H -4.8373 -1.7179 1.5768 H 1 ****1 0.0512 50 H -5.4749 -1.0776 0.0736 H 1 ****1 0.0512 51 H -6.1101 1.5415 0.2847 H 1 ****1 0.0621 52 H -7.5740 3.0029 1.5462 H 1 ****1 0.0618 53 H -8.2983 2.3680 3.7722 H 1 ****1 0.0618 54 H -7.5548 0.2717 4.7383 H 1 ****1 0.0618 55 H -6.0794 -1.1891 3.4875 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 26 ar 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 20 46 1 51 21 47 1 52 23 48 1 53 25 49 1 54 25 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000836 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9421 0.8749 -0.0406 C.ar 1 ****1 -0.0478 2 C2 -1.8218 -0.5061 -0.2107 C.ar 1 ****1 0.0374 3 C3 -0.5500 -1.0788 -0.3267 C.ar 1 ****1 -0.0401 4 C4 0.6034 -0.2812 -0.2850 C.ar 1 ****1 0.0046 5 C5 0.4772 1.1105 -0.0876 C.ar 1 ****1 0.0449 6 C6 -0.7977 1.6804 0.0099 C.ar 1 ****1 -0.0389 7 C7 1.9377 -0.8842 -0.5329 C.2 1 ****1 -0.0109 8 C8 3.0202 -0.1300 -0.2627 C.2 1 ****1 -0.0523 9 C9 2.9352 1.2586 0.3078 C.3 1 ****1 0.0589 10 N1 1.6598 1.8803 -0.0056 N.am 1 ****1 -0.2614 11 C10 3.9230 2.2304 -0.3380 C.3 1 ****1 -0.0194 12 C11 3.2634 3.5892 -0.1232 C.3 1 ****1 0.0267 13 C12 1.7860 3.2625 -0.1618 C.2 1 ****1 0.2206 14 O1 0.9155 4.1034 -0.3206 O.2 1 ****1 -0.2752 15 C13 3.1576 1.1860 1.8307 C.3 1 ****1 -0.0395 16 C14 2.1907 -2.2264 -1.0911 C.ar 1 ****1 -0.0175 17 C15 2.3527 -3.3315 -0.2470 C.ar 1 ****1 -0.0540 18 C16 2.5960 -4.5960 -0.7866 C.ar 1 ****1 -0.0612 19 C17 2.6824 -4.7613 -2.1689 C.ar 1 ****1 -0.0617 20 C18 2.5223 -3.6646 -3.0148 C.ar 1 ****1 -0.0612 21 C19 2.2751 -2.4000 -2.4785 C.ar 1 ****1 -0.0540 22 C20 -3.0487 -1.3512 -0.2419 C.2 1 ****1 0.2444 23 N2 -2.9583 -2.5115 -0.9812 N.am 1 ****1 -0.3072 24 O2 -4.0619 -1.0051 0.3523 O.2 1 ****1 -0.2702 25 C21 -4.0650 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****1 0.0618 47 H 2.5865 -3.7879 -4.0374 H 1 ****1 0.0618 48 H 2.1540 -1.5900 -3.1064 H 1 ****1 0.0624 49 H -2.1192 -2.7170 -1.4533 H 1 ****1 0.1493 50 H -4.9033 -2.9258 -1.5115 H 1 ****1 0.0512 51 H -4.3071 -3.7809 -0.0970 H 1 ****1 0.0512 52 H -4.2969 -3.7203 -3.7619 H 1 ****1 0.0622 53 H -3.7233 -5.6301 -5.1474 H 1 ****1 0.0646 54 H -2.3843 -7.7055 -1.7495 H 1 ****1 0.0646 55 H -2.9583 -5.8029 -0.3534 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 25 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000837 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1543 0.9038 0.0296 C.ar 1 ****1 -0.0478 2 C2 -2.0676 -0.4838 -0.1034 C.ar 1 ****1 0.0374 3 C3 -0.8102 -1.0900 -0.2004 C.ar 1 ****1 -0.0401 4 C4 0.3654 -0.3210 -0.1380 C.ar 1 ****1 0.0046 5 C5 0.2690 1.0810 0.0041 C.ar 1 ****1 0.0449 6 C6 -0.9926 1.6816 0.0789 C.ar 1 ****1 -0.0389 7 C7 1.6912 -0.9667 -0.3148 C.2 1 ****1 -0.0109 8 C8 2.7889 -0.2118 -0.1069 C.2 1 ****1 -0.0523 9 C9 2.7397 1.2225 0.3364 C.3 1 ****1 0.0589 10 N1 1.4627 1.8379 0.0253 N.am 1 ****1 -0.2614 11 C10 3.7155 2.1211 -0.4232 C.3 1 ****1 -0.0194 12 C11 3.0857 3.5046 -0.2925 C.3 1 ****1 0.0267 13 C12 1.6033 3.2016 -0.2499 C.2 1 ****1 0.2206 14 O1 0.7408 4.0425 -0.4481 O.2 1 ****1 -0.2752 15 C13 3.0147 1.2790 1.8523 C.3 1 ****1 -0.0395 16 C14 1.9269 -2.3795 -0.6698 C.ar 1 ****1 -0.0175 17 C15 2.0527 -2.7601 -2.0108 C.ar 1 ****1 -0.0540 18 C16 2.2706 -4.0986 -2.3422 C.ar 1 ****1 -0.0612 19 C17 2.3615 -5.0615 -1.3373 C.ar 1 ****1 -0.0617 20 C18 2.2362 -4.6891 0.0006 C.ar 1 ****1 -0.0612 21 C19 2.0212 -3.3512 0.3352 C.ar 1 ****1 -0.0540 22 C20 -3.3268 -1.2756 -0.1972 C.2 1 ****1 0.2444 23 N2 -3.2634 -2.5846 0.2294 N.am 1 ****1 -0.3072 24 O2 -4.3531 -0.7553 -0.6207 O.2 1 ****1 -0.2702 25 C21 -4.4341 -3.4271 0.1811 C.3 1 ****1 0.0371 26 C22 -4.1471 -4.7988 0.7320 C.ar 1 ****1 -0.0303 27 C23 -3.6392 -5.8103 -0.0936 C.ar 1 ****1 -0.0568 28 C24 -3.3793 -7.0844 0.4201 C.ar 1 ****1 -0.0585 29 C25 -3.6191 -7.3690 1.7689 C.ar 1 ****1 -0.0504 30 C26 -4.0986 -6.3508 2.6014 C.ar 1 ****1 -0.0585 31 C27 -4.3585 -5.0778 2.0884 C.ar 1 ****1 -0.0568 32 C28 -3.3373 -8.7302 2.3328 C.3 1 ****1 -0.0397 33 H -3.0793 1.3572 0.0919 H 1 ****1 0.0626 34 H -0.7448 -2.1131 -0.3190 H 1 ****1 0.0632 35 H -1.0667 2.7068 0.1711 H 1 ****1 0.0636 36 H 3.7137 -0.6431 -0.2609 H 1 ****1 0.0599 37 H 3.7884 1.8277 -1.4496 H 1 ****1 0.0294 38 H 4.7138 2.0758 -0.0408 H 1 ****1 0.0294 39 H 3.3285 4.1188 -1.1344 H 1 ****1 0.0359 40 H 3.4302 4.0455 0.5640 H 1 ****1 0.0359 41 H 2.3221 0.6442 2.3644 H 1 ****1 0.0254 42 H 2.8997 2.2849 2.1985 H 1 ****1 0.0254 43 H 4.0133 0.9470 2.0463 H 1 ****1 0.0254 44 H 1.9842 -2.0496 -2.7562 H 1 ****1 0.0624 45 H 2.3645 -4.3759 -3.3318 H 1 ****1 0.0618 46 H 2.5217 -6.0507 -1.5842 H 1 ****1 0.0618 47 H 2.3024 -5.4026 0.7432 H 1 ****1 0.0618 48 H 1.9315 -3.0769 1.3260 H 1 ****1 0.0624 49 H -2.4137 -2.9473 0.5693 H 1 ****1 0.1493 50 H -4.7543 -3.5203 -0.8356 H 1 ****1 0.0512 51 H -5.1979 -2.9768 0.7801 H 1 ****1 0.0512 52 H -3.4553 -5.6132 -1.0897 H 1 ****1 0.0621 53 H -3.0078 -7.8206 -0.2004 H 1 ****1 0.0620 54 H -4.2613 -6.5423 3.6023 H 1 ****1 0.0620 55 H -4.7094 -4.3362 2.7144 H 1 ****1 0.0621 56 H -2.9808 -9.3719 1.5544 H 1 ****1 0.0278 57 H -4.2357 -9.1375 2.7474 H 1 ****1 0.0278 58 H -2.5944 -8.6520 3.0989 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 25 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 32 58 1 @MOLECULE DC-LH-0000838 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2003 0.6554 -1.2555 C.ar 1 ****1 -0.0478 2 C2 -1.1222 -0.7063 -0.9498 C.ar 1 ****1 0.0374 3 C3 0.0949 -1.2462 -0.5186 C.ar 1 ****1 -0.0401 4 C4 1.2393 -0.4425 -0.4139 C.ar 1 ****1 0.0046 5 C5 1.1456 0.9394 -0.6951 C.ar 1 ****1 0.0449 6 C6 -0.0708 1.4724 -1.1376 C.ar 1 ****1 -0.0389 7 C7 2.5540 -1.0583 -0.0956 C.2 1 ****1 -0.0109 8 C8 3.5621 -0.2236 0.2249 C.2 1 ****1 -0.0523 9 C9 3.3910 1.2676 0.3294 C.3 1 ****1 0.0589 10 N1 2.3018 1.7325 -0.5140 N.am 1 ****1 -0.2614 11 C10 4.5753 2.0562 -0.2292 C.3 1 ****1 -0.0194 12 C11 3.9528 3.3994 -0.6010 C.3 1 ****1 0.0267 13 C12 2.5391 3.0232 -0.9942 C.2 1 ****1 0.2206 14 O1 1.7978 3.7600 -1.6250 O.2 1 ****1 -0.2752 15 C13 3.1345 1.6363 1.8047 C.3 1 ****1 -0.0395 16 C14 2.8617 -2.5043 -0.1215 C.ar 1 ****1 -0.0175 17 C15 2.7242 -3.2810 1.0363 C.ar 1 ****1 -0.0540 18 C16 3.0214 -4.6460 1.0094 C.ar 1 ****1 -0.0612 19 C17 3.4563 -5.2437 -0.1728 C.ar 1 ****1 -0.0617 20 C18 3.5876 -4.4796 -1.3315 C.ar 1 ****1 -0.0612 21 C19 3.2907 -3.1142 -1.3076 C.ar 1 ****1 -0.0540 22 C20 -2.3421 -1.5547 -1.0823 C.2 1 ****1 0.2444 23 N2 -2.1213 -2.8907 -1.3382 N.am 1 ****1 -0.3072 24 O2 -3.4550 -1.0590 -0.9801 O.2 1 ****1 -0.2702 25 C21 -3.2054 -3.8238 -1.5315 C.3 1 ****1 0.0371 26 C22 -2.7419 -5.2182 -1.1914 C.ar 1 ****1 -0.0302 27 C23 -2.1606 -6.0379 -2.1706 C.ar 1 ****1 -0.0557 28 C24 -1.6846 -7.3089 -1.8386 C.ar 1 ****1 -0.0431 29 C25 -1.7782 -7.7626 -0.5246 C.ar 1 ****1 0.0410 30 C26 -2.3458 -6.9577 0.4604 C.ar 1 ****1 -0.0431 31 C27 -2.8231 -5.6874 0.1286 C.ar 1 ****1 -0.0557 32 Cl1 -1.1818 -9.3239 -0.1152 Cl 1 ****1 -0.0835 33 H -2.0961 1.0602 -1.5698 H 1 ****1 0.0626 34 H 0.1508 -2.2474 -0.2748 H 1 ****1 0.0632 35 H -0.1348 2.4739 -1.3783 H 1 ****1 0.0636 36 H 4.4948 -0.6258 0.4071 H 1 ****1 0.0599 37 H 4.9871 1.5724 -1.0901 H 1 ****1 0.0294 38 H 5.3853 2.1458 0.4642 H 1 ****1 0.0294 39 H 4.4726 3.8504 -1.4203 H 1 ****1 0.0359 40 H 3.9929 4.1165 0.1921 H 1 ****1 0.0359 41 H 2.3028 1.0732 2.1737 H 1 ****1 0.0254 42 H 2.9185 2.6817 1.8788 H 1 ****1 0.0254 43 H 4.0043 1.4099 2.3854 H 1 ****1 0.0254 44 H 2.4018 -2.8429 1.9133 H 1 ****1 0.0624 45 H 2.9190 -5.2126 1.8658 H 1 ****1 0.0618 46 H 3.6808 -6.2508 -0.1901 H 1 ****1 0.0618 47 H 3.9043 -4.9228 -2.2080 H 1 ****1 0.0618 48 H 3.3881 -2.5524 -2.1678 H 1 ****1 0.0624 49 H -1.1947 -3.2191 -1.3910 H 1 ****1 0.1493 50 H -3.5230 -3.7937 -2.5528 H 1 ****1 0.0512 51 H -4.0216 -3.5561 -0.8935 H 1 ****1 0.0512 52 H -2.0842 -5.6998 -3.1427 H 1 ****1 0.0621 53 H -1.2648 -7.9100 -2.5648 H 1 ****1 0.0632 54 H -2.4134 -7.2986 1.4321 H 1 ****1 0.0632 55 H -3.2387 -5.0894 0.8598 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 25 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000839 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0698 1.1146 -0.3938 C.ar 1 ****1 -0.0478 2 C2 -2.0402 -0.2806 -0.4503 C.ar 1 ****1 0.0374 3 C3 -0.8100 -0.9506 -0.4178 C.ar 1 ****1 -0.0401 4 C4 0.3966 -0.2396 -0.3226 C.ar 1 ****1 0.0046 5 C5 0.3580 1.1728 -0.2567 C.ar 1 ****1 0.0449 6 C6 -0.8749 1.8341 -0.3094 C.ar 1 ****1 -0.0389 7 C7 1.6988 -0.9550 -0.3583 C.2 1 ****1 -0.0109 8 C8 2.8092 -0.2381 -0.0950 C.2 1 ****1 -0.0523 9 C9 2.7936 1.2147 0.2882 C.3 1 ****1 0.0589 10 N1 1.5776 1.8773 -0.1553 N.am 1 ****1 -0.2614 11 C10 3.8667 2.0458 -0.4156 C.3 1 ****1 -0.0194 12 C11 3.2985 3.4615 -0.3571 C.3 1 ****1 0.0267 13 C12 1.8015 3.2301 -0.4299 C.2 1 ****1 0.2206 14 O1 0.9988 4.1049 -0.7034 O.2 1 ****1 -0.2752 15 C13 2.9470 1.3175 1.8202 C.3 1 ****1 -0.0395 16 C14 1.8991 -2.3961 -0.6222 C.ar 1 ****1 -0.0175 17 C15 2.1269 -2.8560 -1.9250 C.ar 1 ****1 -0.0540 18 C16 2.3499 -4.2148 -2.1636 C.ar 1 ****1 -0.0612 19 C17 2.3412 -5.1220 -1.1045 C.ar 1 ****1 -0.0617 20 C18 2.1035 -4.6739 0.1939 C.ar 1 ****1 -0.0612 21 C19 1.8850 -3.3155 0.4357 C.ar 1 ****1 -0.0540 22 C20 -3.2875 -1.0901 -0.4948 C.2 1 ****1 0.2444 23 N2 -4.3826 -0.5173 -1.1003 N.am 1 ****1 -0.3072 24 O2 -3.2960 -2.2240 -0.0201 O.2 1 ****1 -0.2702 25 C21 -5.6038 -1.2779 -1.2265 C.3 1 ****1 0.0371 26 C22 -6.7040 -0.4865 -1.8845 C.ar 1 ****1 -0.0303 27 C23 -7.5817 0.2850 -1.1105 C.ar 1 ****1 -0.0565 28 C24 -8.6212 1.0024 -1.7106 C.ar 1 ****1 -0.0498 29 C25 -8.8001 0.9684 -3.1004 C.ar 1 ****1 0.0548 30 C26 -7.9121 0.2073 -3.8761 C.ar 1 ****1 -0.0498 31 C27 -6.8713 -0.5081 -3.2757 C.ar 1 ****1 -0.0565 32 C28 -9.9193 1.7291 -3.7695 C.3 1 ****1 0.4174 33 F1 -10.7042 2.4276 -2.9020 F 1 ****1 -0.1659 34 F2 -9.4597 2.6407 -4.6717 F 1 ****1 -0.1659 35 F3 -10.7638 0.9143 -4.4617 F 1 ****1 -0.1659 36 H -2.9730 1.6135 -0.4143 H 1 ****1 0.0626 37 H -0.7908 -1.9814 -0.4646 H 1 ****1 0.0632 38 H -0.9015 2.8655 -0.2855 H 1 ****1 0.0636 39 H 3.7225 -0.7141 -0.1604 H 1 ****1 0.0599 40 H 3.9983 1.7258 -1.4281 H 1 ****1 0.0294 41 H 4.8317 1.9598 0.0386 H 1 ****1 0.0294 42 H 3.6381 4.0470 -1.1858 H 1 ****1 0.0359 43 H 3.6002 4.0017 0.5159 H 1 ****1 0.0359 44 H 2.1887 0.7304 2.2947 H 1 ****1 0.0254 45 H 2.8472 2.3395 2.1209 H 1 ****1 0.0254 46 H 3.9115 0.9537 2.1073 H 1 ****1 0.0254 47 H 2.1301 -2.1887 -2.7123 H 1 ****1 0.0624 48 H 2.5213 -4.5475 -3.1254 H 1 ****1 0.0618 49 H 2.5106 -6.1244 -1.2819 H 1 ****1 0.0618 50 H 2.0890 -5.3461 0.9769 H 1 ****1 0.0618 51 H 1.7124 -2.9871 1.3987 H 1 ****1 0.0624 52 H -4.3339 0.4037 -1.4448 H 1 ****1 0.1493 53 H -5.9282 -1.5726 -0.2504 H 1 ****1 0.0512 54 H -5.3981 -2.1281 -1.8428 H 1 ****1 0.0512 55 H -7.4594 0.3239 -0.0866 H 1 ****1 0.0621 56 H -9.2617 1.5613 -1.1255 H 1 ****1 0.0623 57 H -8.0284 0.1753 -4.9011 H 1 ****1 0.0623 58 H -6.2217 -1.0559 -3.8613 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 32 33 1 38 32 34 1 39 32 35 1 40 1 36 1 41 3 37 1 42 6 38 1 43 8 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 15 46 1 51 17 47 1 52 18 48 1 53 19 49 1 54 20 50 1 55 21 51 1 56 23 52 1 57 25 53 1 58 25 54 1 59 27 55 1 60 28 56 1 61 30 57 1 62 31 58 1 @MOLECULE DC-LH-0000840 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1065 0.8523 -0.1286 C.ar 1 ****1 -0.0478 2 C2 -2.0142 -0.5266 -0.3273 C.ar 1 ****1 0.0374 3 C3 -0.7503 -1.1262 -0.4338 C.ar 1 ****1 -0.0401 4 C4 0.4224 -0.3538 -0.3545 C.ar 1 ****1 0.0046 5 C5 0.3153 1.0373 -0.1516 C.ar 1 ****1 0.0449 6 C6 -0.9492 1.6297 -0.0541 C.ar 1 ****1 -0.0389 7 C7 1.7591 -0.9723 -0.5680 C.2 1 ****1 -0.0109 8 C8 2.8463 -0.2164 -0.3158 C.2 1 ****1 -0.0523 9 C9 2.7780 1.1847 0.2198 C.3 1 ****1 0.0589 10 N1 1.5007 1.8040 -0.0709 N.am 1 ****1 -0.2614 11 C10 3.7486 2.1483 -0.4638 C.3 1 ****1 -0.0194 12 C11 3.0977 3.5113 -0.2411 C.3 1 ****1 0.0267 13 C12 1.6234 3.1901 -0.2420 C.2 1 ****1 0.2206 14 O1 0.7504 4.0337 -0.3880 O.2 1 ****1 -0.2752 15 C13 3.0352 1.1439 1.7402 C.3 1 ****1 -0.0395 16 C14 2.0163 -2.3505 -1.0294 C.ar 1 ****1 -0.0175 17 C15 2.1399 -2.6270 -2.3966 C.ar 1 ****1 -0.0540 18 C16 2.3839 -3.9317 -2.8304 C.ar 1 ****1 -0.0612 19 C17 2.5064 -4.9651 -1.9019 C.ar 1 ****1 -0.0617 20 C18 2.3890 -4.6961 -0.5388 C.ar 1 ****1 -0.0612 21 C19 2.1469 -3.3923 -0.1022 C.ar 1 ****1 -0.0540 22 C20 -3.2290 -1.3887 -0.4291 C.2 1 ****1 0.2444 23 N2 -4.3705 -0.7787 -0.9005 N.am 1 ****1 -0.3072 24 O2 -3.1653 -2.5745 -0.1344 O.2 1 ****1 -0.2702 25 C21 -5.6083 -1.5006 -1.0773 C.3 1 ****1 0.0372 26 C22 -6.5020 -1.3606 0.1264 C.ar 1 ****1 -0.0289 27 C23 -7.4061 -0.2928 0.2218 C.ar 1 ****1 -0.0387 28 C24 -8.2302 -0.1689 1.3402 C.ar 1 ****1 0.0413 29 C25 -8.1622 -1.0971 2.3765 C.ar 1 ****1 -0.0434 30 C26 -7.2554 -2.1541 2.2980 C.ar 1 ****1 -0.0601 31 C27 -6.4247 -2.2812 1.1820 C.ar 1 ****1 -0.0570 32 Cl1 -9.3437 1.1402 1.4339 Cl 1 ****1 -0.0835 33 H -3.0326 1.2981 -0.0366 H 1 ****1 0.0626 34 H -0.6802 -2.1465 -0.5719 H 1 ****1 0.0632 35 H -1.0268 2.6507 0.0742 H 1 ****1 0.0636 36 H 3.7766 -0.6229 -0.5010 H 1 ****1 0.0599 37 H 3.8353 1.9299 -1.5077 H 1 ****1 0.0294 38 H 4.7439 2.0889 -0.0753 H 1 ****1 0.0294 39 H 3.3438 4.1885 -1.0322 H 1 ****1 0.0359 40 H 3.4232 3.9912 0.6581 H 1 ****1 0.0359 41 H 2.3474 0.4654 2.2002 H 1 ****1 0.0254 42 H 2.8996 2.1224 2.1513 H 1 ****1 0.0254 43 H 4.0368 0.8155 1.9239 H 1 ****1 0.0254 44 H 2.0505 -1.8640 -3.0857 H 1 ****1 0.0624 45 H 2.4737 -4.1314 -3.8389 H 1 ****1 0.0618 46 H 2.6840 -5.9293 -2.2239 H 1 ****1 0.0618 47 H 2.4810 -5.4612 0.1477 H 1 ****1 0.0618 48 H 2.0640 -3.1953 0.9074 H 1 ****1 0.0624 49 H -4.3414 0.1797 -1.1238 H 1 ****1 0.1493 50 H -5.3886 -2.5367 -1.2293 H 1 ****1 0.0512 51 H -6.1183 -1.0927 -1.9249 H 1 ****1 0.0512 52 H -7.4619 0.4035 -0.5379 H 1 ****1 0.0635 53 H -8.7795 -1.0033 3.1982 H 1 ****1 0.0632 54 H -7.1982 -2.8426 3.0646 H 1 ****1 0.0618 55 H -5.7482 -3.0591 1.1339 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 28 32 1 34 29 30 ar 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 25 50 1 55 25 51 1 56 27 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000841 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5871 1.6732 0.2938 C.ar 1 ****1 -0.0478 2 C2 -1.5903 0.3481 -0.1474 C.ar 1 ****1 0.0374 3 C3 -0.3967 -0.2467 -0.5873 C.ar 1 ****1 -0.0401 4 C4 0.8178 0.4545 -0.5352 C.ar 1 ****1 0.0046 5 C5 0.8088 1.7922 -0.0719 C.ar 1 ****1 0.0449 6 C6 -0.3943 2.3967 0.3169 C.ar 1 ****1 -0.0389 7 C7 2.0878 -0.1746 -1.0105 C.2 1 ****1 -0.0109 8 C8 3.2319 0.4799 -0.7212 C.2 1 ****1 -0.0523 9 C9 3.2894 1.7683 0.0600 C.3 1 ****1 0.0589 10 N1 2.0331 2.4905 -0.0185 N.am 1 ****1 -0.2614 11 C10 4.2682 2.7905 -0.5188 C.3 1 ****1 -0.0194 12 C11 3.7136 4.1264 -0.0307 C.3 1 ****1 0.0267 13 C12 2.2250 3.8725 0.0287 C.2 1 ****1 0.2206 14 O1 1.3916 4.7694 0.0920 O.2 1 ****1 -0.2752 15 C13 3.6392 1.4540 1.5295 C.3 1 ****1 -0.0395 16 C14 2.2194 -1.4666 -1.7349 C.ar 1 ****1 -0.0175 17 C15 2.2426 -1.5020 -3.1367 C.ar 1 ****1 -0.0540 18 C16 2.3349 -2.7217 -3.8199 C.ar 1 ****1 -0.0612 19 C17 2.4071 -3.9193 -3.1110 C.ar 1 ****1 -0.0617 20 C18 2.4129 -3.8962 -1.7178 C.ar 1 ****1 -0.0612 21 C19 2.3283 -2.6769 -1.0329 C.ar 1 ****1 -0.0540 22 C20 -2.8793 -0.3971 -0.1588 C.2 1 ****1 0.2444 23 N2 -2.7874 -1.7604 0.0128 N.am 1 ****1 -0.3072 24 O2 -3.9421 0.1984 -0.2853 O.2 1 ****1 -0.2702 25 C21 -3.9721 -2.5851 0.0471 C.3 1 ****1 0.0371 26 C22 -3.6316 -4.0370 0.2684 C.ar 1 ****1 -0.0301 27 C23 -4.1248 -4.7210 1.3905 C.ar 1 ****1 -0.0542 28 C24 -3.8378 -6.0784 1.5921 C.ar 1 ****1 -0.0501 29 C25 -3.0546 -6.7566 0.6514 C.ar 1 ****1 -0.0588 30 C26 -2.5543 -6.0865 -0.4647 C.ar 1 ****1 -0.0612 31 C27 -2.8402 -4.7346 -0.6558 C.ar 1 ****1 -0.0571 32 C28 -4.3923 -6.8145 2.7764 C.3 1 ****1 -0.0397 33 H -2.4663 2.1169 0.6025 H 1 ****1 0.0626 34 H -0.4129 -1.2114 -0.9533 H 1 ****1 0.0632 35 H -0.3980 3.3826 0.6220 H 1 ****1 0.0636 36 H 4.1205 0.0745 -1.0546 H 1 ****1 0.0599 37 H 4.2787 2.7479 -1.5879 H 1 ****1 0.0294 38 H 5.2793 2.6207 -0.2127 H 1 ****1 0.0294 39 H 3.9428 4.9130 -0.7189 H 1 ****1 0.0359 40 H 4.1267 4.4387 0.9057 H 1 ****1 0.0359 41 H 2.9443 0.7381 1.9163 H 1 ****1 0.0254 42 H 3.5857 2.3520 2.1088 H 1 ****1 0.0254 43 H 4.6301 1.0538 1.5825 H 1 ****1 0.0254 44 H 2.1912 -0.6203 -3.6706 H 1 ****1 0.0624 45 H 2.3494 -2.7333 -4.8517 H 1 ****1 0.0618 46 H 2.4561 -4.8184 -3.6152 H 1 ****1 0.0618 47 H 2.4797 -4.7799 -1.1889 H 1 ****1 0.0618 48 H 2.3463 -2.6687 -0.0011 H 1 ****1 0.0624 49 H -1.9018 -2.1784 0.1135 H 1 ****1 0.1493 50 H -4.4898 -2.4879 -0.8842 H 1 ****1 0.0512 51 H -4.5845 -2.2572 0.8609 H 1 ****1 0.0512 52 H -4.7074 -4.2172 2.0773 H 1 ****1 0.0623 53 H -2.8459 -7.7585 0.7844 H 1 ****1 0.0620 54 H -1.9715 -6.5917 -1.1505 H 1 ****1 0.0618 55 H -2.4667 -4.2441 -1.4834 H 1 ****1 0.0621 56 H -4.9610 -6.1398 3.3815 H 1 ****1 0.0278 57 H -3.5874 -7.2194 3.3535 H 1 ****1 0.0278 58 H -5.0240 -7.6094 2.4385 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 28 32 1 34 29 30 ar 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 25 50 1 55 25 51 1 56 27 52 1 57 29 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 32 58 1 @MOLECULE DC-LH-0000842 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0742 1.0441 -0.5015 C.ar 1 ****1 -0.0478 2 C2 -2.0031 -0.3422 -0.6571 C.ar 1 ****1 0.0374 3 C3 -0.7559 -0.9787 -0.6428 C.ar 1 ****1 -0.0401 4 C4 0.4278 -0.2327 -0.5100 C.ar 1 ****1 0.0046 5 C5 0.3459 1.1709 -0.3611 C.ar 1 ****1 0.0449 6 C6 -0.9053 1.7967 -0.3659 C.ar 1 ****1 -0.0389 7 C7 1.7561 -0.8950 -0.6128 C.2 1 ****1 -0.0109 8 C8 2.8426 -0.1636 -0.2975 C.2 1 ****1 -0.0523 9 C9 2.7725 1.2520 0.2009 C.3 1 ****1 0.0589 10 N1 1.5471 1.9025 -0.2252 N.am 1 ****1 -0.2614 11 C10 3.8378 2.1633 -0.4088 C.3 1 ****1 -0.0194 12 C11 3.2165 3.5516 -0.2864 C.3 1 ****1 0.0267 13 C12 1.7350 3.2732 -0.4242 C.2 1 ****1 0.2206 14 O1 0.9107 4.1370 -0.6787 O.2 1 ****1 -0.2752 15 C13 2.8775 1.2425 1.7389 C.3 1 ****1 -0.0395 16 C14 2.0120 -2.2860 -1.0423 C.ar 1 ****1 -0.0175 17 C15 2.0629 -3.3211 -0.1005 C.ar 1 ****1 -0.0540 18 C16 2.3377 -4.6296 -0.5061 C.ar 1 ****1 -0.0612 19 C17 2.5648 -4.9095 -1.8531 C.ar 1 ****1 -0.0617 20 C18 2.5167 -3.8843 -2.7965 C.ar 1 ****1 -0.0612 21 C19 2.2397 -2.5750 -2.3945 C.ar 1 ****1 -0.0540 22 C20 -3.2758 -1.1016 -0.8408 C.2 1 ****1 0.2444 23 N2 -3.1838 -2.2629 -1.5755 N.am 1 ****1 -0.3072 24 O2 -4.3253 -0.6679 -0.3805 O.2 1 ****1 -0.2702 25 C21 -4.3476 -3.0569 -1.9036 C.3 1 ****1 0.0385 26 C22 -4.9066 -2.7020 -3.2593 C.ar 1 ****1 -0.0120 27 C23 -4.4501 -3.2820 -4.4521 C.ar 1 ****1 0.0456 28 C24 -5.0111 -2.9227 -5.6825 C.ar 1 ****1 -0.0431 29 C25 -6.0294 -1.9712 -5.7390 C.ar 1 ****1 -0.0604 30 C26 -6.4813 -1.3723 -4.5669 C.ar 1 ****1 -0.0614 31 C27 -5.9218 -1.7310 -3.3383 C.ar 1 ****1 -0.0557 32 Cl1 -3.1772 -4.4533 -4.4685 Cl 1 ****1 -0.0832 33 H -2.9931 1.5137 -0.4866 H 1 ****1 0.0626 34 H -0.7054 -2.0058 -0.7306 H 1 ****1 0.0632 35 H -0.9652 2.8224 -0.2686 H 1 ****1 0.0636 36 H 3.7723 -0.5988 -0.4040 H 1 ****1 0.0599 37 H 4.0178 1.9120 -1.4331 H 1 ****1 0.0294 38 H 4.7879 2.0833 0.0768 H 1 ****1 0.0294 39 H 3.5609 4.1975 -1.0668 H 1 ****1 0.0359 40 H 3.4696 4.0484 0.6268 H 1 ****1 0.0359 41 H 2.1240 0.5997 2.1438 H 1 ****1 0.0254 42 H 2.7373 2.2355 2.1121 H 1 ****1 0.0254 43 H 3.8439 0.8858 2.0283 H 1 ****1 0.0254 44 H 1.8968 -3.1165 0.8973 H 1 ****1 0.0624 45 H 2.3726 -5.3893 0.1916 H 1 ****1 0.0618 46 H 2.7687 -5.8761 -2.1518 H 1 ****1 0.0618 47 H 2.6859 -4.0926 -3.7930 H 1 ****1 0.0618 48 H 2.2027 -1.8186 -3.0956 H 1 ****1 0.0624 49 H -2.2990 -2.5618 -1.8870 H 1 ****1 0.1493 50 H -5.1016 -2.8879 -1.1634 H 1 ****1 0.0512 51 H -4.0523 -4.0851 -1.9254 H 1 ****1 0.0512 52 H -4.6702 -3.3632 -6.5512 H 1 ****1 0.0632 53 H -6.4462 -1.7122 -6.6469 H 1 ****1 0.0618 54 H -7.2299 -0.6631 -4.6054 H 1 ****1 0.0618 55 H -6.2583 -1.2766 -2.4750 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 27 32 1 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 25 50 1 55 25 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000843 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1054 0.8281 -0.1865 C.ar 1 ****1 -0.0478 2 C2 -2.0141 -0.5527 -0.3722 C.ar 1 ****1 0.0374 3 C3 -0.7512 -1.1607 -0.4327 C.ar 1 ****1 -0.0401 4 C4 0.4240 -0.3943 -0.3263 C.ar 1 ****1 0.0046 5 C5 0.3158 1.0043 -0.1473 C.ar 1 ****1 0.0449 6 C6 -0.9479 1.5996 -0.0894 C.ar 1 ****1 -0.0389 7 C7 1.7632 -1.0219 -0.4850 C.2 1 ****1 -0.0109 8 C8 2.8467 -0.2570 -0.2423 C.2 1 ****1 -0.0523 9 C9 2.7754 1.1603 0.2504 C.3 1 ****1 0.0589 10 N1 1.4975 1.7722 -0.0577 N.am 1 ****1 -0.2614 11 C10 3.7473 2.1090 -0.4520 C.3 1 ****1 -0.0194 12 C11 3.1006 3.4761 -0.2514 C.3 1 ****1 0.0267 13 C12 1.6209 3.1550 -0.2445 C.2 1 ****1 0.2206 14 O1 0.7525 3.9958 -0.3993 O.2 1 ****1 -0.2752 15 C13 3.0280 1.1568 1.7723 C.3 1 ****1 -0.0395 16 C14 2.0334 -2.4261 -0.8562 C.ar 1 ****1 -0.0175 17 C15 2.1306 -3.4092 0.1380 C.ar 1 ****1 -0.0540 18 C16 2.4042 -4.7347 -0.2054 C.ar 1 ****1 -0.0612 19 C17 2.5849 -5.0855 -1.5424 C.ar 1 ****1 -0.0617 20 C18 2.4917 -4.1126 -2.5374 C.ar 1 ****1 -0.0612 21 C19 2.2177 -2.7858 -2.1966 C.ar 1 ****1 -0.0540 22 C20 -3.2319 -1.4027 -0.5081 C.2 1 ****1 0.2444 23 N2 -4.3470 -0.7828 -1.0308 N.am 1 ****1 -0.3071 24 O2 -3.1979 -2.5837 -0.1875 O.2 1 ****1 -0.2702 25 C21 -5.6064 -1.4678 -1.2046 C.3 1 ****1 0.0399 26 C22 -6.4797 -1.3209 0.0072 C.ar 1 ****1 0.0048 27 C23 -7.3588 -0.2427 0.1303 C.ar 1 ****1 0.1281 28 C24 -8.1619 -0.0888 1.2573 C.ar 1 ****1 -0.0261 29 C25 -8.0875 -1.0220 2.2901 C.ar 1 ****1 -0.0590 30 C26 -7.2057 -2.0983 2.1911 C.ar 1 ****1 -0.0613 31 C27 -6.4019 -2.2449 1.0585 C.ar 1 ****1 -0.0543 32 F1 -7.4366 0.6714 -0.8482 F 1 ****1 -0.2051 33 H -3.0316 1.2786 -0.1210 H 1 ****1 0.0626 34 H -0.6832 -2.1830 -0.5569 H 1 ****1 0.0632 35 H -1.0250 2.6222 0.0267 H 1 ****1 0.0636 36 H 3.7789 -0.6690 -0.4045 H 1 ****1 0.0599 37 H 3.8309 1.8724 -1.4922 H 1 ****1 0.0294 38 H 4.7433 2.0535 -0.0651 H 1 ****1 0.0294 39 H 3.3465 4.1394 -1.0541 H 1 ****1 0.0359 40 H 3.4288 3.9713 0.6385 H 1 ****1 0.0359 41 H 2.3400 0.4886 2.2466 H 1 ****1 0.0254 42 H 2.8897 2.1448 2.1591 H 1 ****1 0.0254 43 H 4.0297 0.8346 1.9669 H 1 ****1 0.0254 44 H 1.9993 -3.1521 1.1288 H 1 ****1 0.0624 45 H 2.4727 -5.4548 0.5307 H 1 ****1 0.0618 46 H 2.7877 -6.0651 -1.7960 H 1 ****1 0.0618 47 H 2.6254 -4.3733 -3.5269 H 1 ****1 0.0618 48 H 2.1509 -2.0683 -2.9354 H 1 ****1 0.0624 49 H -4.2821 0.1632 -1.2957 H 1 ****1 0.1493 50 H -5.4172 -2.5073 -1.3738 H 1 ****1 0.0513 51 H -6.1139 -1.0340 -2.0408 H 1 ****1 0.0513 52 H -8.8090 0.7120 1.3276 H 1 ****1 0.0646 53 H -8.6833 -0.9168 3.1261 H 1 ****1 0.0618 54 H -7.1472 -2.7879 2.9566 H 1 ****1 0.0618 55 H -5.7460 -3.0391 0.9951 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 27 ar 31 27 28 ar 32 27 32 1 33 28 29 ar 34 29 30 ar 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 23 49 1 54 25 50 1 55 25 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000844 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2171 0.8777 0.0155 C.ar 1 ****1 -0.0478 2 C2 -2.1400 -0.5077 -0.1379 C.ar 1 ****1 0.0374 3 C3 -0.8809 -1.1202 -0.2351 C.ar 1 ****1 -0.0401 4 C4 0.3014 -0.3574 -0.1738 C.ar 1 ****1 0.0046 5 C5 0.2053 1.0400 0.0000 C.ar 1 ****1 0.0449 6 C6 -1.0526 1.6430 0.0894 C.ar 1 ****1 -0.0389 7 C7 1.6313 -0.9921 -0.3909 C.2 1 ****1 -0.0109 8 C8 2.7277 -0.2296 -0.2037 C.2 1 ****1 -0.0523 9 C9 2.6828 1.1898 0.2940 C.3 1 ****1 0.0589 10 N1 1.3929 1.8088 0.0373 N.am 1 ****1 -0.2614 11 C10 3.6287 2.1369 -0.4436 C.3 1 ****1 -0.0194 12 C11 2.9899 3.5060 -0.2210 C.3 1 ****1 0.0267 13 C12 1.5074 3.1933 -0.1663 C.2 1 ****1 0.2206 14 O1 0.6407 4.0318 -0.2950 O.2 1 ****1 -0.2752 15 C13 2.9897 1.1809 1.8054 C.3 1 ****1 -0.0395 16 C14 1.8616 -2.3960 -0.7919 C.ar 1 ****1 -0.0175 17 C15 2.0445 -3.3884 0.1809 C.ar 1 ****1 -0.0540 18 C16 2.2269 -4.7210 -0.1964 C.ar 1 ****1 -0.0612 19 C17 2.2328 -5.0694 -1.5462 C.ar 1 ****1 -0.0617 20 C18 2.0616 -4.0862 -2.5202 C.ar 1 ****1 -0.0612 21 C19 1.8778 -2.7528 -2.1456 C.ar 1 ****1 -0.0540 22 C20 -3.3688 -1.3481 -0.2444 C.2 1 ****1 0.2445 23 N2 -4.5095 -0.8457 0.3376 N.am 1 ****1 -0.3008 24 O2 -3.3288 -2.4343 -0.8141 O.2 1 ****1 -0.2702 25 C21 -5.7587 -1.5938 0.3768 C.3 1 ****1 0.1093 26 C22 -7.0017 -0.7119 0.4758 C.2 1 ****1 0.3242 27 C23 -7.8166 1.4905 0.5230 C.3 1 ****1 0.0817 28 O3 -6.6862 0.6171 0.4561 O.3 1 ****1 -0.4668 29 O4 -8.1417 -1.1539 0.5739 O.2 1 ****1 -0.2491 30 H -3.1390 1.3378 0.0746 H 1 ****1 0.0626 31 H -0.8206 -2.1437 -0.3530 H 1 ****1 0.0632 32 H -1.1208 2.6655 0.2114 H 1 ****1 0.0636 33 H 3.6498 -0.6429 -0.4136 H 1 ****1 0.0599 34 H 3.6747 1.8993 -1.4859 H 1 ****1 0.0294 35 H 4.6380 2.0813 -0.0927 H 1 ****1 0.0294 36 H 3.2123 4.1692 -1.0307 H 1 ****1 0.0359 37 H 3.3475 3.9971 0.6599 H 1 ****1 0.0359 38 H 2.3174 0.5128 2.3019 H 1 ****1 0.0254 39 H 2.8677 2.1680 2.2000 H 1 ****1 0.0254 40 H 3.9969 0.8558 1.9630 H 1 ****1 0.0254 41 H 2.0443 -3.1334 1.1809 H 1 ****1 0.0624 42 H 2.3574 -5.4479 0.5244 H 1 ****1 0.0618 43 H 2.3638 -6.0545 -1.8246 H 1 ****1 0.0618 44 H 2.0706 -4.3440 -3.5195 H 1 ****1 0.0618 45 H 1.7534 -2.0281 -2.8697 H 1 ****1 0.0624 46 H -4.4806 0.0515 0.7419 H 1 ****1 0.1496 47 H -5.7368 -2.2429 1.2271 H 1 ****1 0.0577 48 H -5.8298 -2.1307 -0.5461 H 1 ****1 0.0577 49 H -7.4836 2.5071 0.5024 H 1 ****1 0.0661 50 H -8.3540 1.3095 1.4304 H 1 ****1 0.0661 51 H -8.4581 1.3083 -0.3138 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 21 16 ar 26 22 23 am 27 22 24 2 28 25 23 1 29 25 26 1 30 26 29 2 31 27 28 1 32 28 26 1 33 1 30 1 34 3 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 20 44 1 48 21 45 1 49 23 46 1 50 25 47 1 51 25 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000845 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2557 1.1113 0.2213 C.ar 1 ****1 -0.0460 2 C2 -2.3019 -0.2725 0.4076 C.ar 1 ****1 0.0597 3 C3 -1.1153 -1.0198 0.3578 C.ar 1 ****1 -0.0383 4 C4 0.1222 -0.3905 0.1704 C.ar 1 ****1 0.0047 5 C5 0.1627 1.0174 0.0509 C.ar 1 ****1 0.0449 6 C6 -1.0288 1.7521 0.0400 C.ar 1 ****1 -0.0389 7 C7 1.3692 -1.1928 0.0359 C.2 1 ****1 -0.0108 8 C8 2.5368 -0.5240 0.1246 C.2 1 ****1 -0.0523 9 C9 2.6248 0.9536 0.3981 C.3 1 ****1 0.0589 10 N1 1.4249 1.6411 -0.0474 N.am 1 ****1 -0.2614 11 C10 3.7052 1.6667 -0.4151 C.3 1 ****1 -0.0194 12 C11 3.2049 3.1080 -0.4698 C.3 1 ****1 0.0267 13 C12 1.7012 2.9465 -0.4613 C.2 1 ****1 0.2206 14 O1 0.9289 3.8374 -0.7776 O.2 1 ****1 -0.2752 15 C13 2.8527 1.1683 1.9089 C.3 1 ****1 -0.0395 16 C14 1.4590 -2.6540 -0.1945 C.ar 1 ****1 -0.0172 17 C15 1.5186 -3.5436 0.8859 C.ar 1 ****1 -0.0540 18 C16 1.6294 -4.9186 0.6636 C.ar 1 ****1 -0.0609 19 C17 1.6963 -5.4160 -0.6381 C.ar 1 ****1 -0.0588 20 C18 1.6585 -4.5430 -1.7310 C.ar 1 ****1 -0.0499 21 C19 1.5201 -3.1641 -1.5006 C.ar 1 ****1 -0.0511 22 C20 -3.6187 -0.9049 0.6921 C.2 1 ****1 0.3389 23 O2 -3.4345 -2.2169 0.9833 O.3 1 ****1 -0.4645 24 O3 -4.6766 -0.3044 0.7151 O.2 1 ****1 -0.2450 25 C21 -4.6023 -2.9031 1.4242 C.3 1 ****1 0.0820 26 C22 1.7227 -5.0796 -3.1316 C.3 1 ****1 -0.0397 27 H -3.1295 1.6604 0.2177 H 1 ****1 0.0626 28 H -1.1547 -2.0459 0.4605 H 1 ****1 0.0632 29 H -1.0001 2.7737 -0.1031 H 1 ****1 0.0637 30 H 3.4146 -1.0519 -0.0012 H 1 ****1 0.0599 31 H 3.7839 1.2501 -1.3975 H 1 ****1 0.0294 32 H 4.6814 1.5770 0.0138 H 1 ****1 0.0294 33 H 3.5343 3.5957 -1.3634 H 1 ****1 0.0359 34 H 3.5688 3.7116 0.3352 H 1 ****1 0.0359 35 H 2.0879 0.6626 2.4604 H 1 ****1 0.0254 36 H 2.8188 2.2147 2.1295 H 1 ****1 0.0254 37 H 3.8095 0.7765 2.1845 H 1 ****1 0.0254 38 H 1.4805 -3.1814 1.8515 H 1 ****1 0.0624 39 H 1.6619 -5.5683 1.4648 H 1 ****1 0.0618 40 H 1.7741 -6.4329 -0.7958 H 1 ****1 0.0620 41 H 1.4624 -2.5173 -2.3028 H 1 ****1 0.0626 42 H -4.3597 -3.9250 1.6285 H 1 ****1 0.0661 43 H -5.3509 -2.8599 0.6610 H 1 ****1 0.0661 44 H -4.9734 -2.4399 2.3145 H 1 ****1 0.0661 45 H 1.8279 -6.1439 -3.1014 H 1 ****1 0.0278 46 H 2.5622 -4.6524 -3.6391 H 1 ****1 0.0278 47 H 0.8235 -4.8248 -3.6527 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 26 1 26 21 16 ar 27 22 23 1 28 22 24 2 29 23 25 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 25 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 26 47 1 @MOLECULE DC-LH-0000846 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4714 0.7728 0.1671 C.ar 1 ****1 -0.0511 2 C2 -2.4322 -0.6227 0.1694 C.ar 1 ****1 -0.0020 3 C3 -1.1959 -1.2798 0.1440 C.ar 1 ****1 -0.0434 4 C4 0.0062 -0.5510 0.1188 C.ar 1 ****1 0.0045 5 C5 -0.0419 0.8609 0.1397 C.ar 1 ****1 0.0449 6 C6 -1.2832 1.5078 0.1493 C.ar 1 ****1 -0.0390 7 C7 1.3086 -1.2517 -0.0264 C.2 1 ****1 -0.0108 8 C8 2.4325 -0.5182 0.0898 C.2 1 ****1 -0.0523 9 C9 2.4384 0.9420 0.4385 C.3 1 ****1 0.0589 10 N1 1.1752 1.5802 0.1142 N.am 1 ****1 -0.2614 11 C10 3.4214 1.7666 -0.3918 C.3 1 ****1 -0.0194 12 C11 2.8458 3.1771 -0.3016 C.3 1 ****1 0.0267 13 C12 1.3555 2.9282 -0.2141 C.2 1 ****1 0.2206 14 O1 0.5191 3.7932 -0.4214 O.2 1 ****1 -0.2752 15 C13 2.7533 1.0751 1.9428 C.3 1 ****1 -0.0395 16 C14 1.4946 -2.6943 -0.2761 C.ar 1 ****1 -0.0172 17 C15 1.5679 -3.1828 -1.5845 C.ar 1 ****1 -0.0540 18 C16 1.7458 -4.5476 -1.8122 C.ar 1 ****1 -0.0609 19 C17 1.8492 -5.4309 -0.7359 C.ar 1 ****1 -0.0588 20 C18 1.7727 -4.9585 0.5792 C.ar 1 ****1 -0.0499 21 C19 1.6023 -3.5850 0.8011 C.ar 1 ****1 -0.0511 22 C20 -3.6689 -1.4406 0.1781 C.2 1 ****1 0.0717 23 O2 -4.7872 -0.6951 0.1405 O.co2 1 ****1 -0.5446 24 O3 -3.7218 -2.6567 0.2072 O.co2 1 ****1 -0.5446 25 C21 1.8867 -5.8959 1.7447 C.3 1 ****1 -0.0397 26 H -3.3798 1.2624 0.1787 H 1 ****1 0.0625 27 H -1.1667 -2.3114 0.1439 H 1 ****1 0.0631 28 H -1.3213 2.5391 0.1431 H 1 ****1 0.0636 29 H 3.3388 -0.9854 -0.0697 H 1 ****1 0.0599 30 H 3.4487 1.4263 -1.4059 H 1 ****1 0.0294 31 H 4.4303 1.6991 -0.0418 H 1 ****1 0.0294 32 H 3.0903 3.7492 -1.1721 H 1 ****1 0.0359 33 H 3.2299 3.7385 0.5244 H 1 ****1 0.0359 34 H 2.0554 0.4917 2.5062 H 1 ****1 0.0254 35 H 2.6765 2.1019 2.2337 H 1 ****1 0.0254 36 H 3.7462 0.7241 2.1318 H 1 ****1 0.0254 37 H 1.4902 -2.5329 -2.3824 H 1 ****1 0.0624 38 H 1.8011 -4.9053 -2.7786 H 1 ****1 0.0618 39 H 1.9829 -6.4390 -0.9113 H 1 ****1 0.0620 40 H 1.5555 -3.2258 1.7674 H 1 ****1 0.0626 41 H 2.0113 -6.8965 1.3867 H 1 ****1 0.0278 42 H 0.9980 -5.8373 2.3377 H 1 ****1 0.0278 43 H 2.7321 -5.6226 2.3409 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 ar 28 22 24 ar 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 21 40 1 44 25 41 1 45 25 42 1 46 25 43 1 @MOLECULE DC-LH-0000847 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3879 0.7432 0.2571 C.ar 1 ****1 -0.0478 2 C2 -2.3261 -0.6518 0.2916 C.ar 1 ****1 0.0372 3 C3 -1.0823 -1.2893 0.2361 C.ar 1 ****1 -0.0401 4 C4 0.1021 -0.5396 0.1400 C.ar 1 ****1 0.0046 5 C5 0.0327 0.8705 0.1226 C.ar 1 ****1 0.0449 6 C6 -1.2160 1.4996 0.1612 C.ar 1 ****1 -0.0389 7 C7 1.4103 -1.2246 -0.0245 C.2 1 ****1 -0.0108 8 C8 2.5253 -0.4785 0.0956 C.2 1 ****1 -0.0523 9 C9 2.5049 0.9863 0.4321 C.3 1 ****1 0.0589 10 N1 1.2421 1.5985 0.0554 N.am 1 ****1 -0.2614 11 C10 3.5037 1.8072 -0.3835 C.3 1 ****1 -0.0194 12 C11 2.8971 3.2073 -0.3681 C.3 1 ****1 0.0267 13 C12 1.4090 2.9339 -0.3211 C.2 1 ****1 0.2206 14 O1 0.5635 3.7710 -0.5915 O.2 1 ****1 -0.2752 15 C13 2.7684 1.1523 1.9421 C.3 1 ****1 -0.0395 16 C14 1.5964 -2.6555 -0.3318 C.ar 1 ****1 -0.0172 17 C15 1.7708 -3.5848 0.6993 C.ar 1 ****1 -0.0540 18 C16 1.9110 -4.9402 0.4022 C.ar 1 ****1 -0.0609 19 C17 1.8850 -5.3728 -0.9248 C.ar 1 ****1 -0.0588 20 C18 1.7283 -4.4532 -1.9686 C.ar 1 ****1 -0.0499 21 C19 1.5735 -3.0944 -1.6624 C.ar 1 ****1 -0.0511 22 C20 -3.5947 -1.4179 0.4039 C.2 1 ****1 0.2416 23 N2 -3.6010 -2.6989 -0.0743 N.am 1 ****1 -0.3253 24 O2 -4.6071 -0.9190 0.8774 O.2 1 ****1 -0.2704 25 C21 1.6741 -4.9130 -3.3955 C.3 1 ****1 -0.0397 26 H -3.3031 1.2179 0.3026 H 1 ****1 0.0626 27 H -1.0342 -2.3197 0.2659 H 1 ****1 0.0632 28 H -1.2727 2.5291 0.1185 H 1 ****1 0.0636 29 H 3.4390 -0.9354 -0.0506 H 1 ****1 0.0599 30 H 3.5820 1.4337 -1.3832 H 1 ****1 0.0294 31 H 4.4970 1.7753 0.0132 H 1 ****1 0.0294 32 H 3.1605 3.7502 -1.2517 H 1 ****1 0.0359 33 H 3.2414 3.8067 0.4486 H 1 ****1 0.0359 34 H 2.0598 0.5707 2.4939 H 1 ****1 0.0254 35 H 2.6694 2.1834 2.2102 H 1 ****1 0.0254 36 H 3.7590 0.8180 2.1702 H 1 ****1 0.0254 37 H 1.7958 -3.2670 1.6809 H 1 ****1 0.0624 38 H 2.0341 -5.6246 1.1647 H 1 ****1 0.0618 39 H 1.9821 -6.3779 -1.1379 H 1 ****1 0.0620 40 H 1.4415 -2.4106 -2.4240 H 1 ****1 0.0626 41 H -2.7792 -3.0872 -0.4525 H 1 ****1 0.1453 42 H -4.4274 -3.2329 -0.0404 H 1 ****1 0.1453 43 H 1.8110 -5.9735 -3.4339 H 1 ****1 0.0278 44 H 2.4497 -4.4328 -3.9547 H 1 ****1 0.0278 45 H 0.7229 -4.6607 -3.8156 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 1 26 1 30 3 27 1 31 6 28 1 32 8 29 1 33 11 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 15 34 1 38 15 35 1 39 15 36 1 40 17 37 1 41 18 38 1 42 19 39 1 43 21 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0000848 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3189 0.9160 0.1900 C.ar 1 ****1 -0.0478 2 C2 -2.3258 -0.4809 0.2344 C.ar 1 ****1 0.0374 3 C3 -1.1136 -1.1827 0.1755 C.ar 1 ****1 -0.0401 4 C4 0.1084 -0.4949 0.0778 C.ar 1 ****1 0.0046 5 C5 0.1028 0.9181 0.0636 C.ar 1 ****1 0.0449 6 C6 -1.1118 1.6090 0.0930 C.ar 1 ****1 -0.0389 7 C7 1.3918 -1.2281 -0.0893 C.2 1 ****1 -0.0108 8 C8 2.5344 -0.5270 0.0565 C.2 1 ****1 -0.0523 9 C9 2.5683 0.9311 0.4184 C.3 1 ****1 0.0589 10 N1 1.3412 1.5965 0.0183 N.am 1 ****1 -0.2614 11 C10 3.6184 1.7275 -0.3569 C.3 1 ****1 -0.0194 12 C11 3.0632 3.1490 -0.3360 C.3 1 ****1 0.0267 13 C12 1.5661 2.9309 -0.3320 C.2 1 ****1 0.2206 14 O1 0.7601 3.8027 -0.6068 O.2 1 ****1 -0.2752 15 C13 2.7979 1.0646 1.9374 C.3 1 ****1 -0.0395 16 C14 1.5416 -2.6576 -0.4252 C.ar 1 ****1 -0.0172 17 C15 1.6073 -3.0599 -1.7642 C.ar 1 ****1 -0.0540 18 C16 1.7727 -4.4076 -2.0846 C.ar 1 ****1 -0.0609 19 C17 1.8685 -5.3612 -1.0703 C.ar 1 ****1 -0.0588 20 C18 1.7908 -4.9774 0.2738 C.ar 1 ****1 -0.0499 21 C19 1.6416 -3.6192 0.5890 C.ar 1 ****1 -0.0511 22 C20 -3.5989 -1.2416 0.3803 C.2 1 ****1 0.2439 23 N2 -4.7307 -0.6336 -0.1240 N.am 1 ****1 -0.3144 24 O2 -3.6022 -2.3453 0.9124 O.2 1 ****1 -0.2702 25 C21 1.9146 -5.9955 1.3684 C.3 1 ****1 -0.0397 26 C22 -6.0143 -1.2845 -0.0676 C.3 1 ****1 0.0004 27 H -3.2092 1.4364 0.2291 H 1 ****1 0.0626 28 H -1.1185 -2.2143 0.2041 H 1 ****1 0.0632 29 H -1.1159 2.6397 0.0426 H 1 ****1 0.0636 30 H 3.4313 -1.0167 -0.0878 H 1 ****1 0.0599 31 H 3.7106 1.3663 -1.3599 H 1 ****1 0.0294 32 H 4.5983 1.6534 0.0664 H 1 ****1 0.0294 33 H 3.3699 3.6943 -1.2041 H 1 ****1 0.0359 34 H 3.4074 3.7234 0.4985 H 1 ****1 0.0359 35 H 2.0544 0.5012 2.4614 H 1 ****1 0.0254 36 H 2.7296 2.0945 2.2193 H 1 ****1 0.0254 37 H 3.7693 0.6906 2.1854 H 1 ****1 0.0254 38 H 1.5331 -2.3576 -2.5167 H 1 ****1 0.0624 39 H 1.8243 -4.6997 -3.0730 H 1 ****1 0.0618 40 H 1.9975 -6.3560 -1.3126 H 1 ****1 0.0620 41 H 1.6051 -3.3250 1.5775 H 1 ****1 0.0626 42 H -4.6594 0.2606 -0.5295 H 1 ****1 0.1487 43 H 2.0198 -6.9699 0.9389 H 1 ****1 0.0278 44 H 1.0380 -5.9687 1.9813 H 1 ****1 0.0278 45 H 2.7744 -5.7743 1.9657 H 1 ****1 0.0278 46 H -5.9090 -2.2406 0.4011 H 1 ****1 0.0426 47 H -6.3927 -1.4135 -1.0600 H 1 ****1 0.0426 48 H -6.6946 -0.6829 0.4982 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 1 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 11 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 15 35 1 39 15 36 1 40 15 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0000849 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1673 0.7030 0.0539 C.ar 1 ****1 -0.0478 2 C2 -2.0833 -0.6949 0.1202 C.ar 1 ****1 0.0376 3 C3 -0.8181 -1.2766 0.2020 C.ar 1 ****1 -0.0401 4 C4 0.3503 -0.5000 0.1208 C.ar 1 ****1 0.0046 5 C5 0.2531 0.9043 0.0832 C.ar 1 ****1 0.0449 6 C6 -1.0129 1.4969 0.0431 C.ar 1 ****1 -0.0389 7 C7 1.6707 -1.1648 -0.0290 C.2 1 ****1 -0.0108 8 C8 2.7694 -0.3965 0.0959 C.2 1 ****1 -0.0523 9 C9 2.7172 1.0627 0.4513 C.3 1 ****1 0.0589 10 N1 1.4472 1.6622 0.0717 N.am 1 ****1 -0.2614 11 C10 3.7064 1.9176 -0.3402 C.3 1 ****1 -0.0194 12 C11 3.0829 3.3087 -0.2800 C.3 1 ****1 0.0267 13 C12 1.5988 3.0117 -0.2508 C.2 1 ****1 0.2206 14 O1 0.7404 3.8526 -0.4906 O.2 1 ****1 -0.2752 15 C13 2.9674 1.2019 1.9662 C.3 1 ****1 -0.0395 16 C14 1.8883 -2.5889 -0.3568 C.ar 1 ****1 -0.0172 17 C15 1.9565 -2.9998 -1.6932 C.ar 1 ****1 -0.0540 18 C16 2.1768 -4.3420 -2.0042 C.ar 1 ****1 -0.0609 19 C17 2.3107 -5.2841 -0.9835 C.ar 1 ****1 -0.0588 20 C18 2.2136 -4.8951 0.3575 C.ar 1 ****1 -0.0499 21 C19 2.0195 -3.5403 0.6638 C.ar 1 ****1 -0.0511 22 C20 -3.3617 -1.4710 0.1634 C.2 1 ****1 0.2462 23 N2 -3.4696 -2.7672 -0.3580 N.am 1 ****1 -0.3036 24 O2 -4.3299 -0.8968 0.6677 O.2 1 ****1 -0.2700 25 C21 2.3271 -5.9061 1.4602 C.3 1 ****1 -0.0397 26 C22 -4.7591 -3.4362 -0.2655 C.3 1 ****1 0.0031 27 C23 -2.4435 -3.5006 -1.0854 C.3 1 ****1 0.0031 28 H -3.0943 1.1545 0.0123 H 1 ****1 0.0626 29 H -0.7384 -2.2981 0.3246 H 1 ****1 0.0632 30 H -1.0974 2.5247 0.0053 H 1 ****1 0.0636 31 H 3.6924 -0.8309 -0.0600 H 1 ****1 0.0599 32 H 3.7872 1.5758 -1.3509 H 1 ****1 0.0294 33 H 4.7011 1.8841 0.0527 H 1 ****1 0.0294 34 H 3.3434 3.8852 -1.1430 H 1 ****1 0.0359 35 H 3.4154 3.8855 0.5576 H 1 ****1 0.0359 36 H 2.2654 0.5965 2.5007 H 1 ****1 0.0254 37 H 2.8482 2.2253 2.2548 H 1 ****1 0.0254 38 H 3.9621 0.8805 2.1945 H 1 ****1 0.0254 39 H 1.8434 -2.3081 -2.4506 H 1 ****1 0.0624 40 H 2.2409 -4.6385 -2.9906 H 1 ****1 0.0618 41 H 2.4824 -6.2741 -1.2190 H 1 ****1 0.0620 42 H 1.9727 -3.2411 1.6504 H 1 ****1 0.0626 43 H 2.4713 -6.8790 1.0386 H 1 ****1 0.0278 44 H 1.4303 -5.8996 2.0438 H 1 ****1 0.0278 45 H 3.1608 -5.6608 2.0845 H 1 ****1 0.0278 46 H -5.4413 -2.8215 0.2838 H 1 ****1 0.0428 47 H -4.6395 -4.3733 0.2369 H 1 ****1 0.0428 48 H -5.1444 -3.6056 -1.2492 H 1 ****1 0.0428 49 H -1.5384 -2.9299 -1.0981 H 1 ****1 0.0428 50 H -2.7714 -3.6716 -2.0895 H 1 ****1 0.0428 51 H -2.2665 -4.4393 -0.6033 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 23 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 21 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000850 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3377 0.7964 0.1786 C.ar 1 ****1 -0.0478 2 C2 -2.2615 -0.5798 -0.0432 C.ar 1 ****1 0.0374 3 C3 -1.0077 -1.1914 -0.1616 C.ar 1 ****1 -0.0401 4 C4 0.1733 -0.4358 -0.0828 C.ar 1 ****1 0.0046 5 C5 0.0861 0.9621 0.0946 C.ar 1 ****1 0.0449 6 C6 -1.1707 1.5652 0.2259 C.ar 1 ****1 -0.0389 7 C7 1.4925 -1.0976 -0.2495 C.2 1 ****1 -0.0108 8 C8 2.5961 -0.3482 -0.0645 C.2 1 ****1 -0.0523 9 C9 2.5653 1.0887 0.3732 C.3 1 ****1 0.0589 10 N1 1.2823 1.7131 0.1089 N.am 1 ****1 -0.2614 11 C10 3.5181 1.9888 -0.4122 C.3 1 ****1 -0.0194 12 C11 2.9040 3.3754 -0.2373 C.3 1 ****1 0.0267 13 C12 1.4199 3.0823 -0.1461 C.2 1 ****1 0.2206 14 O1 0.5581 3.9284 -0.3012 O.2 1 ****1 -0.2752 15 C13 2.8885 1.1367 1.8806 C.3 1 ****1 -0.0395 16 C14 1.7141 -2.5297 -0.5360 C.ar 1 ****1 -0.0172 17 C15 1.7713 -3.4538 0.5154 C.ar 1 ****1 -0.0540 18 C16 1.9727 -4.8083 0.2497 C.ar 1 ****1 -0.0609 19 C17 2.1166 -5.2481 -1.0666 C.ar 1 ****1 -0.0588 20 C18 2.0646 -4.3370 -2.1285 C.ar 1 ****1 -0.0499 21 C19 1.8595 -2.9768 -1.8547 C.ar 1 ****1 -0.0511 22 C20 -3.5198 -1.3747 -0.1207 C.2 1 ****1 0.2441 23 N2 -3.4703 -2.5048 -0.9116 N.am 1 ****1 -0.3116 24 O2 -4.5207 -1.0051 0.4820 O.2 1 ****1 -0.2702 25 C21 2.1813 -4.8050 -3.5489 C.3 1 ****1 -0.0397 26 C22 -4.6140 -3.3740 -1.0862 C.3 1 ****1 0.0091 27 C23 -5.4785 -2.9440 -2.2566 C.3 1 ****1 -0.0495 28 H -3.2570 1.2472 0.3080 H 1 ****1 0.0626 29 H -0.9507 -2.2113 -0.3087 H 1 ****1 0.0632 30 H -1.2363 2.5865 0.3587 H 1 ****1 0.0636 31 H 3.5153 -0.7859 -0.2330 H 1 ****1 0.0599 32 H 3.5481 1.7090 -1.4446 H 1 ****1 0.0294 33 H 4.5306 1.9302 -0.0711 H 1 ****1 0.0294 34 H 3.1215 4.0011 -1.0776 H 1 ****1 0.0359 35 H 3.2832 3.8999 0.6148 H 1 ****1 0.0359 36 H 2.2109 0.5007 2.4110 H 1 ****1 0.0254 37 H 2.7867 2.1410 2.2353 H 1 ****1 0.0254 38 H 3.8919 0.8016 2.0411 H 1 ****1 0.0254 39 H 1.6641 -3.1314 1.4898 H 1 ****1 0.0624 40 H 2.0153 -5.4856 1.0272 H 1 ****1 0.0618 41 H 2.2623 -6.2515 -1.2588 H 1 ****1 0.0620 42 H 1.8154 -2.2996 -2.6321 H 1 ****1 0.0626 43 H -2.6290 -2.7269 -1.3722 H 1 ****1 0.1490 44 H 2.3341 -5.8639 -3.5641 H 1 ****1 0.0278 45 H 3.0108 -4.3182 -4.0178 H 1 ****1 0.0278 46 H 1.2823 -4.5667 -4.0780 H 1 ****1 0.0278 47 H -5.2042 -3.3524 -0.1939 H 1 ****1 0.0459 48 H -4.2526 -4.3611 -1.2861 H 1 ****1 0.0459 49 H -5.8528 -1.9572 -2.0800 H 1 ****1 0.0245 50 H -6.2987 -3.6229 -2.3626 H 1 ****1 0.0245 51 H -4.8937 -2.9485 -3.1526 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 1 28 1 32 3 29 1 33 6 30 1 34 8 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 15 36 1 40 15 37 1 41 15 38 1 42 17 39 1 43 18 40 1 44 19 41 1 45 21 42 1 46 23 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0000851 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6568 1.4200 0.4140 C.ar 1 ****1 -0.0478 2 C2 -0.8186 0.0380 0.5470 C.ar 1 ****1 0.0376 3 C3 0.3173 -0.7627 0.3706 C.ar 1 ****1 -0.0401 4 C4 1.5710 -0.1698 0.0692 C.ar 1 ****1 0.0046 5 C5 1.6545 1.2281 -0.1518 C.ar 1 ****1 0.0449 6 C6 0.5095 1.9953 -0.0736 C.ar 1 ****1 -0.0389 7 C7 2.8152 -0.9778 -0.0385 C.2 1 ****1 -0.0108 8 C8 3.9948 -0.3216 0.0196 C.2 1 ****1 -0.0523 9 C9 4.0978 1.1696 0.2050 C.3 1 ****1 0.0589 10 N1 2.9231 1.8358 -0.3507 N.am 1 ****1 -0.2614 11 C10 5.2055 1.8347 -0.6150 C.3 1 ****1 -0.0194 12 C11 4.7175 3.2756 -0.7572 C.3 1 ****1 0.0267 13 C12 3.1982 3.1288 -0.7796 C.2 1 ****1 0.2206 14 O1 2.4357 4.0077 -1.1298 O.2 1 ****1 -0.2752 15 C13 4.2811 1.4879 1.7080 C.3 1 ****1 -0.0395 16 C14 2.8551 -2.4447 -0.1667 C.ar 1 ****1 -0.0172 17 C15 2.8918 -3.2497 0.9768 C.ar 1 ****1 -0.0540 18 C16 2.8594 -4.6377 0.8540 C.ar 1 ****1 -0.0609 19 C17 2.7881 -5.2258 -0.4094 C.ar 1 ****1 -0.0588 20 C18 2.7593 -4.4332 -1.5634 C.ar 1 ****1 -0.0499 21 C19 2.7879 -3.0386 -1.4332 C.ar 1 ****1 -0.0511 22 C20 -2.1720 -0.5093 0.9661 C.2 1 ****1 0.2466 23 N2 -3.3573 0.0399 0.4606 N.am 1 ****1 -0.2981 24 O2 -2.1556 -1.4697 1.7618 O.2 1 ****1 -0.2700 25 C21 2.6122 -5.0660 -2.9151 C.3 1 ****1 -0.0397 26 C22 -3.4136 1.0909 -0.5735 C.3 1 ****1 0.0121 27 C23 -3.9309 2.4274 -0.0316 C.3 1 ****1 -0.0493 28 C24 -4.6599 -0.2710 1.0819 C.3 1 ****1 0.0121 29 C25 -5.1292 -1.7181 1.1231 C.3 1 ****1 -0.0493 30 H -1.4359 2.0383 0.6893 H 1 ****1 0.0626 31 H 0.2421 -1.7881 0.4602 H 1 ****1 0.0632 32 H 0.5201 2.9828 -0.3732 H 1 ****1 0.0636 33 H 4.8662 -0.8677 -0.0671 H 1 ****1 0.0599 34 H 5.3071 1.3678 -1.5724 H 1 ****1 0.0294 35 H 6.1691 1.7615 -0.1557 H 1 ****1 0.0294 36 H 5.0740 3.7135 -1.6661 H 1 ****1 0.0359 37 H 5.0656 3.9157 0.0263 H 1 ****1 0.0359 38 H 3.5013 1.0177 2.2698 H 1 ****1 0.0254 39 H 4.2387 2.5467 1.8561 H 1 ****1 0.0254 40 H 5.2301 1.1194 2.0374 H 1 ****1 0.0254 41 H 2.9430 -2.8157 1.9116 H 1 ****1 0.0624 42 H 2.8882 -5.2308 1.6981 H 1 ****1 0.0618 43 H 2.7563 -6.2539 -0.4940 H 1 ****1 0.0620 44 H 2.7594 -2.4447 -2.2767 H 1 ****1 0.0626 45 H 2.6113 -6.1310 -2.8121 H 1 ****1 0.0278 46 H 3.4291 -4.7686 -3.5389 H 1 ****1 0.0278 47 H 1.6912 -4.7497 -3.3586 H 1 ****1 0.0278 48 H -4.0643 0.7647 -1.3577 H 1 ****1 0.0462 49 H -2.4162 1.2500 -0.9268 H 1 ****1 0.0462 50 H -4.9298 2.3027 0.3310 H 1 ****1 0.0245 51 H -3.9242 3.1564 -0.8148 H 1 ****1 0.0245 52 H -3.2999 2.7565 0.7674 H 1 ****1 0.0245 53 H -5.4026 0.2847 0.5486 H 1 ****1 0.0462 54 H -4.5212 -0.0161 2.1117 H 1 ****1 0.0462 55 H -5.2969 -2.0672 0.1257 H 1 ****1 0.0245 56 H -6.0400 -1.7819 1.6812 H 1 ****1 0.0245 57 H -4.3808 -2.3226 1.5915 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 23 28 1 31 26 27 1 32 28 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 21 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE DC-LH-0000852 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2086 0.9997 0.1738 C.ar 1 ****1 -0.0478 2 C2 -2.1660 -0.3833 -0.0127 C.ar 1 ****1 0.0374 3 C3 -0.9286 -1.0395 -0.1107 C.ar 1 ****1 -0.0401 4 C4 0.2740 -0.3160 -0.0702 C.ar 1 ****1 0.0046 5 C5 0.2128 1.0918 0.0862 C.ar 1 ****1 0.0449 6 C6 -1.0250 1.7328 0.2120 C.ar 1 ****1 -0.0389 7 C7 1.5851 -1.0024 -0.2678 C.2 1 ****1 -0.0108 8 C8 2.6948 -0.2601 -0.0706 C.2 1 ****1 -0.0523 9 C9 2.6843 1.1797 0.3777 C.3 1 ****1 0.0589 10 N1 1.4234 1.8268 0.0816 N.am 1 ****1 -0.2614 11 C10 3.6619 2.0700 -0.3926 C.3 1 ****1 -0.0194 12 C11 3.0621 3.4645 -0.2389 C.3 1 ****1 0.0267 13 C12 1.5721 3.1923 -0.1755 C.2 1 ****1 0.2206 14 O1 0.7237 4.0489 -0.3536 O.2 1 ****1 -0.2752 15 C13 2.9826 1.2352 1.8903 C.3 1 ****1 -0.0395 16 C14 1.7968 -2.4275 -0.6442 C.ar 1 ****1 -0.0172 17 C15 1.9004 -3.4194 0.3418 C.ar 1 ****1 -0.0540 18 C16 2.1073 -4.7580 -0.0113 C.ar 1 ****1 -0.0609 19 C17 2.2190 -5.1221 -1.3526 C.ar 1 ****1 -0.0588 20 C18 2.1425 -4.1481 -2.3538 C.ar 1 ****1 -0.0499 21 C19 1.9225 -2.8053 -1.9915 C.ar 1 ****1 -0.0511 22 C20 -3.4586 -1.1146 -0.1067 C.2 1 ****1 0.2441 23 N2 -3.4533 -2.2632 -0.8681 N.am 1 ****1 -0.3113 24 O2 -4.4591 -0.6692 0.4458 O.2 1 ****1 -0.2702 25 C21 2.2396 -4.5469 -3.7988 C.3 1 ****1 -0.0397 26 C22 -4.6582 -3.0318 -1.0967 C.3 1 ****1 0.0116 27 C23 -5.4523 -2.5618 -2.3149 C.3 1 ****1 -0.0402 28 C24 -4.6742 -2.6590 -3.6198 C.3 1 ****1 -0.0639 29 H -3.1163 1.4784 0.2834 H 1 ****1 0.0626 30 H -0.9027 -2.0661 -0.2137 H 1 ****1 0.0632 31 H -1.0610 2.7569 0.3342 H 1 ****1 0.0636 32 H 3.6100 -0.7068 -0.2375 H 1 ****1 0.0599 33 H 3.7100 1.7848 -1.4228 H 1 ****1 0.0294 34 H 4.6656 2.0033 -0.0279 H 1 ****1 0.0294 35 H 3.3045 4.0817 -1.0787 H 1 ****1 0.0359 36 H 3.4308 3.9891 0.6177 H 1 ****1 0.0359 37 H 2.2912 0.6082 2.4135 H 1 ****1 0.0254 38 H 2.8830 2.2427 2.2367 H 1 ****1 0.0254 39 H 3.9805 0.8934 2.0699 H 1 ****1 0.0254 40 H 1.8233 -3.1598 1.3377 H 1 ****1 0.0624 41 H 2.1775 -5.4785 0.7242 H 1 ****1 0.0618 42 H 2.3586 -6.1124 -1.6074 H 1 ****1 0.0620 43 H 1.8523 -2.0863 -2.7285 H 1 ****1 0.0626 44 H -2.6071 -2.5693 -1.2673 H 1 ****1 0.1490 45 H 2.4073 -5.6015 -3.8673 H 1 ****1 0.0278 46 H 3.0532 -4.0259 -4.2587 H 1 ****1 0.0278 47 H 1.3276 -4.2975 -4.2998 H 1 ****1 0.0278 48 H -5.2827 -2.9497 -0.2317 H 1 ****1 0.0462 49 H -4.3593 -4.0420 -1.2835 H 1 ****1 0.0462 50 H -5.7331 -1.5405 -2.1630 H 1 ****1 0.0278 51 H -6.3016 -3.2062 -2.4054 H 1 ****1 0.0278 52 H -3.8129 -2.0261 -3.5695 H 1 ****1 0.0230 53 H -5.2984 -2.3481 -4.4313 H 1 ****1 0.0230 54 H -4.3643 -3.6713 -3.7757 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0000853 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2379 0.9893 0.0969 C.ar 1 ****1 -0.0478 2 C2 -2.1832 -0.3859 -0.1325 C.ar 1 ****1 0.0374 3 C3 -0.9399 -1.0228 -0.2321 C.ar 1 ****1 -0.0401 4 C4 0.2537 -0.2916 -0.1347 C.ar 1 ****1 0.0046 5 C5 0.1911 1.1030 0.0699 C.ar 1 ****1 0.0449 6 C6 -1.0561 1.7311 0.1858 C.ar 1 ****1 -0.0389 7 C7 1.5610 -0.9715 -0.3249 C.2 1 ****1 -0.0108 8 C8 2.6767 -0.2496 -0.1070 C.2 1 ****1 -0.0523 9 C9 2.6698 1.1725 0.3798 C.3 1 ****1 0.0589 10 N1 1.4015 1.8295 0.1201 N.am 1 ****1 -0.2614 11 C10 3.6461 2.0746 -0.3733 C.3 1 ****1 -0.0194 12 C11 3.0558 3.4675 -0.1701 C.3 1 ****1 0.0267 13 C12 1.5704 3.1988 -0.1000 C.2 1 ****1 0.2206 14 O1 0.7221 4.0702 -0.2451 O.2 1 ****1 -0.2752 15 C13 2.9822 1.1687 1.8891 C.3 1 ****1 -0.0395 16 C14 1.7583 -2.3884 -0.6948 C.ar 1 ****1 -0.0172 17 C15 1.8793 -2.7625 -2.0370 C.ar 1 ****1 -0.0540 18 C16 2.0689 -4.1032 -2.3755 C.ar 1 ****1 -0.0609 19 C17 2.1399 -5.0763 -1.3770 C.ar 1 ****1 -0.0588 20 C18 2.0157 -4.7201 -0.0294 C.ar 1 ****1 -0.0499 21 C19 1.8315 -3.3708 0.3041 C.ar 1 ****1 -0.0511 22 C20 -3.4542 -1.1529 -0.2570 C.2 1 ****1 0.2443 23 N2 -3.3939 -2.2730 -1.0608 N.am 1 ****1 -0.3090 24 O2 -4.4685 -0.7708 0.3101 O.2 1 ****1 -0.2702 25 C21 2.1332 -5.7542 1.0516 C.3 1 ****1 -0.0397 26 C22 -4.5518 -3.0967 -1.3353 C.3 1 ****1 0.0178 27 C23 -5.3642 -2.5817 -2.5206 C.3 1 ****1 -0.0469 28 C24 -4.5563 -2.5580 -3.8114 C.3 1 ****1 -0.0469 29 H -3.1508 1.4590 0.2009 H 1 ****1 0.0626 30 H -0.9011 -2.0436 -0.3791 H 1 ****1 0.0632 31 H -1.1028 2.7507 0.3384 H 1 ****1 0.0636 32 H 3.5889 -0.6985 -0.2845 H 1 ****1 0.0599 33 H 3.6815 1.8201 -1.4120 H 1 ****1 0.0294 34 H 4.6537 1.9892 -0.0236 H 1 ****1 0.0294 35 H 3.2923 4.1095 -0.9928 H 1 ****1 0.0359 36 H 3.4363 3.9647 0.6976 H 1 ****1 0.0359 37 H 2.2874 0.5317 2.3955 H 1 ****1 0.0254 38 H 2.8989 2.1639 2.2731 H 1 ****1 0.0254 39 H 3.9771 0.8078 2.0465 H 1 ****1 0.0254 40 H 1.8282 -2.0462 -2.7782 H 1 ****1 0.0624 41 H 2.1570 -4.3760 -3.3669 H 1 ****1 0.0618 42 H 2.2849 -6.0651 -1.6344 H 1 ****1 0.0620 43 H 1.7488 -3.0971 1.2957 H 1 ****1 0.0626 44 H -2.5302 -2.5212 -1.4628 H 1 ****1 0.1493 45 H 2.2685 -6.7190 0.6091 H 1 ****1 0.0278 46 H 1.2414 -5.7550 1.6429 H 1 ****1 0.0278 47 H 2.9734 -5.5261 1.6736 H 1 ****1 0.0278 48 H -4.6984 -3.7134 -0.4733 H 1 ****1 0.0493 49 H -4.7427 -1.9691 -3.1398 H 1 ****1 0.0247 50 H -6.1908 -2.0042 -2.1625 H 1 ****1 0.0247 51 H -5.7286 -3.4108 -3.0903 H 1 ****1 0.0247 52 H -4.2205 -1.5527 -3.9583 H 1 ****1 0.0247 53 H -5.5488 -2.6625 -4.1973 H 1 ****1 0.0247 54 H -3.9015 -3.2313 -4.3241 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 26 28 1 32 1 29 1 33 3 30 1 34 6 31 1 35 8 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 12 36 1 40 15 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 18 41 1 45 19 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0000854 52 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0723 1.0106 0.1766 C.ar 1 ****1 -0.0478 2 C2 -2.0157 -0.3849 0.2349 C.ar 1 ****1 0.0374 3 C3 -0.7740 -1.0275 0.1826 C.ar 1 ****1 -0.0401 4 C4 0.4114 -0.2843 0.0680 C.ar 1 ****1 0.0046 5 C5 0.3480 1.1269 0.0449 C.ar 1 ****1 0.0449 6 C6 -0.8976 1.7619 0.0728 C.ar 1 ****1 -0.0389 7 C7 1.7149 -0.9765 -0.1070 C.2 1 ****1 -0.0108 8 C8 2.8324 -0.2359 0.0261 C.2 1 ****1 -0.0523 9 C9 2.8134 1.2230 0.3897 C.3 1 ****1 0.0589 10 N1 1.5621 1.8480 -0.0058 N.am 1 ****1 -0.2614 11 C10 3.8333 2.0550 -0.3873 C.3 1 ****1 -0.0194 12 C11 3.2332 3.4578 -0.3562 C.3 1 ****1 0.0267 13 C12 1.7423 3.1914 -0.3477 C.2 1 ****1 0.2206 14 O1 0.9076 4.0387 -0.6131 O.2 1 ****1 -0.2752 15 C13 3.0412 1.3579 1.9089 C.3 1 ****1 -0.0395 16 C14 1.8966 -2.4042 -0.4380 C.ar 1 ****1 -0.0172 17 C15 1.9425 -2.8138 -1.7755 C.ar 1 ****1 -0.0540 18 C16 2.1147 -4.1619 -2.0907 C.ar 1 ****1 -0.0609 19 C17 2.2400 -5.1081 -1.0727 C.ar 1 ****1 -0.0588 20 C18 2.1847 -4.7172 0.2705 C.ar 1 ****1 -0.0499 21 C19 2.0232 -3.3592 0.5803 C.ar 1 ****1 -0.0511 22 C20 -3.2866 -1.1475 0.3793 C.2 1 ****1 0.2443 23 N2 -3.2988 -2.4235 -0.1573 N.am 1 ****1 -0.3085 24 O2 -4.2499 -0.6273 0.9317 O.2 1 ****1 -0.2702 25 C21 2.3691 -5.7287 1.3632 C.3 1 ****1 -0.0397 26 C22 -4.4543 -3.2602 -0.0909 C.3 1 ****1 0.0235 27 C23 -4.5985 -4.2445 1.0363 C.3 1 ****1 -0.0328 28 C24 -4.3668 -4.7380 -0.3609 C.3 1 ****1 -0.0328 29 H -2.9861 1.4890 0.2102 H 1 ****1 0.0626 30 H -0.7292 -2.0575 0.2286 H 1 ****1 0.0632 31 H -0.9502 2.7910 0.0166 H 1 ****1 0.0636 32 H 3.7452 -0.6917 -0.1290 H 1 ****1 0.0599 33 H 3.9313 1.7015 -1.3924 H 1 ****1 0.0294 34 H 4.8176 2.0098 0.0299 H 1 ****1 0.0294 35 H 3.5188 4.0173 -1.2224 H 1 ****1 0.0359 36 H 3.5622 4.0383 0.4802 H 1 ****1 0.0359 37 H 2.3174 0.7684 2.4319 H 1 ****1 0.0254 38 H 2.9396 2.3839 2.1951 H 1 ****1 0.0254 39 H 4.0248 1.0150 2.1539 H 1 ****1 0.0254 40 H 1.8487 -2.1167 -2.5306 H 1 ****1 0.0624 41 H 2.1494 -4.4598 -3.0781 H 1 ****1 0.0618 42 H 2.3744 -6.1030 -1.3117 H 1 ****1 0.0620 43 H 1.9973 -3.0599 1.5676 H 1 ****1 0.0626 44 H -2.4869 -2.7643 -0.5977 H 1 ****1 0.1493 45 H 2.4749 -6.7028 0.9334 H 1 ****1 0.0278 46 H 1.5165 -5.7147 2.0097 H 1 ****1 0.0278 47 H 3.2473 -5.4898 1.9259 H 1 ****1 0.0278 48 H -5.0417 -2.4598 -0.4898 H 1 ****1 0.0498 49 H -5.5508 -4.3874 1.5028 H 1 ****1 0.0284 50 H -4.1142 -4.3900 1.9793 H 1 ****1 0.0284 51 H -5.1540 -5.2324 -0.8909 H 1 ****1 0.0284 52 H -3.6493 -5.3806 -0.8268 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 26 1 33 1 29 1 34 3 30 1 35 6 31 1 36 8 32 1 37 11 33 1 38 11 34 1 39 12 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 18 41 1 46 19 42 1 47 21 43 1 48 23 44 1 49 25 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 27 49 1 54 27 50 1 55 28 51 1 56 28 52 1 @MOLECULE DC-LH-0000855 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1405 0.8858 0.1004 C.ar 1 ****1 -0.0478 2 C2 -2.0698 -0.4889 -0.1454 C.ar 1 ****1 0.0374 3 C3 -0.8218 -1.1112 -0.2784 C.ar 1 ****1 -0.0401 4 C4 0.3641 -0.3635 -0.1858 C.ar 1 ****1 0.0046 5 C5 0.2760 1.0325 0.0374 C.ar 1 ****1 0.0449 6 C6 -0.9747 1.6417 0.1763 C.ar 1 ****1 -0.0389 7 C7 1.6904 -1.0090 -0.3973 C.2 1 ****1 -0.0108 8 C8 2.7860 -0.2589 -0.1583 C.2 1 ****1 -0.0523 9 C9 2.7452 1.1587 0.3494 C.3 1 ****1 0.0589 10 N1 1.4683 1.7857 0.0830 N.am 1 ****1 -0.2614 11 C10 3.7039 2.0991 -0.3830 C.3 1 ****1 -0.0194 12 C11 3.0768 3.4741 -0.1714 C.3 1 ****1 0.0267 13 C12 1.5933 3.1690 -0.1182 C.2 1 ****1 0.2206 14 O1 0.7230 4.0174 -0.2607 O.2 1 ****1 -0.2752 15 C13 3.0426 1.1539 1.8631 C.3 1 ****1 -0.0395 16 C14 1.9216 -2.4137 -0.8153 C.ar 1 ****1 -0.0172 17 C15 2.0287 -3.4292 0.1443 C.ar 1 ****1 -0.0540 18 C16 2.2230 -4.7567 -0.2475 C.ar 1 ****1 -0.0609 19 C17 2.3217 -5.0817 -1.6002 C.ar 1 ****1 -0.0588 20 C18 2.2411 -4.0800 -2.5741 C.ar 1 ****1 -0.0499 21 C19 2.0298 -2.7492 -2.1733 C.ar 1 ****1 -0.0511 22 C20 -3.3126 -1.3022 -0.2616 C.2 1 ****1 0.2441 23 N2 -4.4073 -0.6222 -0.7448 N.am 1 ****1 -0.3111 24 O2 -3.3166 -2.4855 0.0544 O.2 1 ****1 -0.2702 25 C21 2.3199 -4.4315 -4.0315 C.3 1 ****1 -0.0397 26 C22 -5.6909 -1.2496 -0.9287 C.3 1 ****1 0.0147 27 C23 -6.7486 -0.1926 -0.8507 C.3 1 ****1 -0.0254 28 C24 -6.9555 0.5900 0.4252 C.3 1 ****1 -0.0485 29 C25 -7.9868 -0.4079 -0.0192 C.3 1 ****1 -0.0485 30 H -3.0585 1.3404 0.2256 H 1 ****1 0.0626 31 H -0.7730 -2.1283 -0.4459 H 1 ****1 0.0632 32 H -1.0337 2.6595 0.3364 H 1 ****1 0.0636 33 H 3.7102 -0.6829 -0.3345 H 1 ****1 0.0599 34 H 3.7566 1.8581 -1.4242 H 1 ****1 0.0294 35 H 4.7091 2.0372 -0.0215 H 1 ****1 0.0294 36 H 3.3053 4.1302 -0.9851 H 1 ****1 0.0359 37 H 3.4364 3.9706 0.7057 H 1 ****1 0.0359 38 H 2.3634 0.4916 2.3580 H 1 ****1 0.0254 39 H 2.9240 2.1432 2.2530 H 1 ****1 0.0254 40 H 4.0469 0.8235 2.0282 H 1 ****1 0.0254 41 H 1.9635 -3.1953 1.1473 H 1 ****1 0.0624 42 H 2.2938 -5.4986 0.4664 H 1 ****1 0.0618 43 H 2.4547 -6.0650 -1.8841 H 1 ****1 0.0620 44 H 1.9532 -2.0087 -2.8880 H 1 ****1 0.0626 45 H -4.3093 0.3303 -0.9737 H 1 ****1 0.1490 46 H 2.4833 -5.4838 -4.1362 H 1 ****1 0.0278 47 H 3.1296 -3.8980 -4.4837 H 1 ****1 0.0278 48 H 1.4028 -4.1633 -4.5131 H 1 ****1 0.0278 49 H -5.8505 -1.9780 -0.1613 H 1 ****1 0.0465 50 H -5.7286 -1.7383 -1.8799 H 1 ****1 0.0465 51 H -6.5567 0.0591 -1.8729 H 1 ****1 0.0316 52 H -7.1707 1.6373 0.3816 H 1 ****1 0.0269 53 H -6.3875 0.7440 1.3189 H 1 ****1 0.0269 54 H -8.9367 -0.0707 -0.3781 H 1 ****1 0.0269 55 H -8.4569 -1.2583 0.4289 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 27 1 34 1 30 1 35 3 31 1 36 6 32 1 37 8 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 12 37 1 42 15 38 1 43 15 39 1 44 15 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 21 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 @MOLECULE DC-LH-0000856 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2360 0.7478 -0.1163 C.ar 1 ****1 -0.0478 2 C2 -2.1118 -0.5956 -0.4707 C.ar 1 ****1 0.0374 3 C3 -0.8370 -1.1619 -0.5919 C.ar 1 ****1 -0.0401 4 C4 0.3171 -0.4090 -0.3273 C.ar 1 ****1 0.0046 5 C5 0.1852 0.9548 0.0064 C.ar 1 ****1 0.0449 6 C6 -1.0927 1.5198 0.1116 C.ar 1 ****1 -0.0389 7 C7 1.6555 -1.0306 -0.4795 C.2 1 ****1 -0.0108 8 C8 2.7309 -0.2851 -0.1644 C.2 1 ****1 -0.0523 9 C9 2.6558 1.1113 0.3831 C.3 1 ****1 0.0589 10 N1 1.3595 1.7246 0.1628 N.am 1 ****1 -0.2614 11 C10 3.5882 2.0872 -0.3329 C.3 1 ****1 -0.0194 12 C11 2.9450 3.4433 -0.0566 C.3 1 ****1 0.0267 13 C12 1.4687 3.1126 0.0092 C.2 1 ****1 0.2206 14 O1 0.5895 3.9503 -0.0904 O.2 1 ****1 -0.2752 15 C13 2.9766 1.0563 1.8905 C.3 1 ****1 -0.0395 16 C14 1.9229 -2.4251 -0.8876 C.ar 1 ****1 -0.0172 17 C15 2.1462 -2.7395 -2.2313 C.ar 1 ****1 -0.0540 18 C16 2.4018 -4.0584 -2.6075 C.ar 1 ****1 -0.0609 19 C17 2.4313 -5.0702 -1.6458 C.ar 1 ****1 -0.0588 20 C18 2.1980 -4.7749 -0.2980 C.ar 1 ****1 -0.0499 21 C19 1.9505 -3.4461 0.0747 C.ar 1 ****1 -0.0511 22 C20 -3.3390 -1.3947 -0.7457 C.2 1 ****1 0.2443 23 N2 -3.2134 -2.7564 -0.5640 N.am 1 ****1 -0.3085 24 O2 -4.3770 -0.8439 -1.0899 O.2 1 ****1 -0.2702 25 C21 2.2333 -5.8538 0.7442 C.3 1 ****1 -0.0397 26 C22 -4.3284 -3.6600 -0.7267 C.3 1 ****1 0.0234 27 C23 -5.1564 -3.8095 0.5519 C.3 1 ****1 -0.0345 28 C24 -5.6140 -5.2694 0.5883 C.3 1 ****1 -0.0513 29 C25 -5.0751 -5.9163 -0.6821 C.3 1 ****1 -0.0513 30 C26 -3.8610 -5.0780 -1.0361 C.3 1 ****1 -0.0345 31 H -3.1720 1.1720 -0.0222 H 1 ****1 0.0626 32 H -0.7447 -2.1485 -0.8803 H 1 ****1 0.0632 33 H -1.1911 2.5167 0.3600 H 1 ****1 0.0636 34 H 3.6653 -0.6989 -0.3080 H 1 ****1 0.0599 35 H 3.6233 1.8851 -1.3830 H 1 ****1 0.0294 36 H 4.6020 2.0252 0.0039 H 1 ****1 0.0294 37 H 3.1495 4.1343 -0.8476 H 1 ****1 0.0359 38 H 3.3126 3.9112 0.8327 H 1 ****1 0.0359 39 H 2.3131 0.3683 2.3714 H 1 ****1 0.0254 40 H 2.8521 2.0295 2.3174 H 1 ****1 0.0254 41 H 3.9872 0.7328 2.0285 H 1 ****1 0.0254 42 H 2.1220 -1.9952 -2.9458 H 1 ****1 0.0624 43 H 2.5696 -4.2870 -3.5998 H 1 ****1 0.0618 44 H 2.6266 -6.0426 -1.9309 H 1 ****1 0.0620 45 H 1.7870 -3.2164 1.0675 H 1 ****1 0.0626 46 H -2.3348 -3.1244 -0.3153 H 1 ****1 0.1493 47 H 2.4336 -6.7950 0.2764 H 1 ****1 0.0278 48 H 1.2883 -5.8979 1.2441 H 1 ****1 0.0278 49 H 3.0031 -5.6378 1.4552 H 1 ****1 0.0278 50 H -4.9018 -3.2310 -1.5217 H 1 ****1 0.0498 51 H -6.0025 -3.1550 0.5258 H 1 ****1 0.0283 52 H -4.5861 -3.5553 1.4208 H 1 ****1 0.0283 53 H -6.6825 -5.3228 0.6071 H 1 ****1 0.0266 54 H -5.2536 -5.7691 1.4631 H 1 ****1 0.0266 55 H -5.8033 -5.8804 -1.4653 H 1 ****1 0.0266 56 H -4.8357 -6.9505 -0.5473 H 1 ****1 0.0266 57 H -3.6079 -5.1835 -2.0704 H 1 ****1 0.0283 58 H -2.9797 -5.3604 -0.4989 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 26 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 21 45 1 50 23 46 1 51 25 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 @MOLECULE DC-LH-0000857 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1456 0.8060 -0.0240 C.ar 1 ****1 -0.0478 2 C2 -1.9692 -0.5738 -0.1331 C.ar 1 ****1 0.0374 3 C3 -0.6738 -1.1052 -0.1712 C.ar 1 ****1 -0.0401 4 C4 0.4489 -0.2640 -0.1297 C.ar 1 ****1 0.0046 5 C5 0.2640 1.1311 -0.0153 C.ar 1 ****1 0.0449 6 C6 -1.0345 1.6542 0.0247 C.ar 1 ****1 -0.0389 7 C7 1.8122 -0.8306 -0.2933 C.2 1 ****1 -0.0108 8 C8 2.8584 -0.0099 -0.0805 C.2 1 ****1 -0.0523 9 C9 2.7142 1.4144 0.3735 C.3 1 ****1 0.0589 10 N1 1.4103 1.9571 0.0335 N.am 1 ****1 -0.2614 11 C10 3.6505 2.3788 -0.3532 C.3 1 ****1 -0.0194 12 C11 2.9394 3.7214 -0.2105 C.3 1 ****1 0.0267 13 C12 1.4769 3.3314 -0.2099 C.2 1 ****1 0.2206 14 O1 0.5702 4.1257 -0.4117 O.2 1 ****1 -0.2752 15 C13 2.9524 1.4655 1.8960 C.3 1 ****1 -0.0395 16 C14 2.1376 -2.2214 -0.6659 C.ar 1 ****1 -0.0172 17 C15 2.2868 -2.5758 -2.0110 C.ar 1 ****1 -0.0540 18 C16 2.6221 -3.8852 -2.3563 C.ar 1 ****1 -0.0609 19 C17 2.8007 -4.8483 -1.3617 C.ar 1 ****1 -0.0588 20 C18 2.6314 -4.5155 -0.0126 C.ar 1 ****1 -0.0499 21 C19 2.3145 -3.1936 0.3286 C.ar 1 ****1 -0.0511 22 C20 -3.1689 -1.4543 -0.2081 C.2 1 ****1 0.2443 23 N2 -3.0003 -2.6219 -0.9206 N.am 1 ****1 -0.3085 24 O2 -4.2215 -1.1176 0.3202 O.2 1 ****1 -0.2702 25 C21 2.8481 -5.5424 1.0595 C.3 1 ****1 -0.0397 26 C22 -4.0836 -3.5683 -1.1560 C.3 1 ****1 0.0234 27 C23 -3.5117 -4.9812 -1.3320 C.3 1 ****1 -0.0345 28 C24 -2.7608 -5.1548 -2.6534 C.3 1 ****1 -0.0514 29 C25 -3.6137 -4.7400 -3.8482 C.3 1 ****1 -0.0529 30 C26 -4.1740 -3.3293 -3.6902 C.3 1 ****1 -0.0514 31 C27 -4.9282 -3.1615 -2.3710 C.3 1 ****1 -0.0345 32 H -3.0978 1.2015 0.0209 H 1 ****1 0.0626 33 H -0.5433 -2.1272 -0.2305 H 1 ****1 0.0632 34 H -1.1729 2.6747 0.0907 H 1 ****1 0.0636 35 H 3.8092 -0.3790 -0.2377 H 1 ****1 0.0599 36 H 3.7577 2.1080 -1.3828 H 1 ****1 0.0294 37 H 4.6433 2.3833 0.0457 H 1 ****1 0.0294 38 H 3.1655 4.3662 -1.0340 H 1 ****1 0.0359 39 H 3.2324 4.2638 0.6640 H 1 ****1 0.0359 40 H 2.2875 0.7838 2.3841 H 1 ****1 0.0254 41 H 2.7705 2.4579 2.2523 H 1 ****1 0.0254 42 H 3.9644 1.1902 2.1081 H 1 ****1 0.0254 43 H 2.1486 -1.8677 -2.7488 H 1 ****1 0.0624 44 H 2.7384 -4.1424 -3.3489 H 1 ****1 0.0618 45 H 3.0594 -5.8126 -1.6229 H 1 ****1 0.0620 46 H 2.2103 -2.9333 1.3218 H 1 ****1 0.0626 47 H -2.1093 -2.8256 -1.2866 H 1 ****1 0.1493 48 H 3.0786 -6.4852 0.6090 H 1 ****1 0.0278 49 H 1.9597 -5.6362 1.6484 H 1 ****1 0.0278 50 H 3.6606 -5.2381 1.6858 H 1 ****1 0.0278 51 H -4.7305 -3.5608 -0.3037 H 1 ****1 0.0498 52 H -4.3187 -5.6831 -1.3022 H 1 ****1 0.0283 53 H -2.8126 -5.1475 -0.5392 H 1 ****1 0.0283 54 H -2.4870 -6.1832 -2.7637 H 1 ****1 0.0266 55 H -1.8949 -4.5267 -2.6289 H 1 ****1 0.0266 56 H -4.4288 -5.4263 -3.9453 H 1 ****1 0.0265 57 H -2.9908 -4.7522 -4.7182 H 1 ****1 0.0265 58 H -4.8444 -3.1304 -4.5001 H 1 ****1 0.0266 59 H -3.3527 -2.6434 -3.6930 H 1 ****1 0.0266 60 H -5.8069 -3.7716 -2.3979 H 1 ****1 0.0283 61 H -5.1723 -2.1251 -2.2653 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 26 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 21 46 1 51 23 47 1 52 25 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 @MOLECULE DC-LH-0000858 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3393 0.6703 0.1836 C.ar 1 ****1 -0.0478 2 C2 -2.2439 -0.7258 0.2325 C.ar 1 ****1 0.0376 3 C3 -0.9764 -1.3047 0.2766 C.ar 1 ****1 -0.0401 4 C4 0.1875 -0.5255 0.1813 C.ar 1 ****1 0.0046 5 C5 0.0814 0.8796 0.1389 C.ar 1 ****1 0.0449 6 C6 -1.1875 1.4659 0.1355 C.ar 1 ****1 -0.0389 7 C7 1.5074 -1.1889 0.0301 C.2 1 ****1 -0.0108 8 C8 2.6059 -0.4153 0.1132 C.2 1 ****1 -0.0523 9 C9 2.5545 1.0502 0.4390 C.3 1 ****1 0.0589 10 N1 1.2722 1.6384 0.0900 N.am 1 ****1 -0.2614 11 C10 3.5166 1.8986 -0.3915 C.3 1 ****1 -0.0194 12 C11 2.8906 3.2890 -0.3229 C.3 1 ****1 0.0267 13 C12 1.4058 2.9893 -0.2508 C.2 1 ****1 0.2206 14 O1 0.5441 3.8183 -0.4716 O.2 1 ****1 -0.2752 15 C13 2.8432 1.2131 1.9458 C.3 1 ****1 -0.0395 16 C14 1.7211 -2.6304 -0.2069 C.ar 1 ****1 -0.0172 17 C15 1.7786 -3.1349 -1.5102 C.ar 1 ****1 -0.0540 18 C16 1.9610 -4.5018 -1.7232 C.ar 1 ****1 -0.0609 19 C17 2.0814 -5.3710 -0.6373 C.ar 1 ****1 -0.0588 20 C18 2.0176 -4.8826 0.6727 C.ar 1 ****1 -0.0499 21 C19 1.8425 -3.5077 0.8796 C.ar 1 ****1 -0.0511 22 C20 -3.5036 -1.5241 0.2901 C.2 1 ****1 0.2466 23 N2 -3.5772 -2.7973 -0.2607 N.am 1 ****1 -0.2975 24 O2 -4.4820 -1.0015 0.8263 O.2 1 ****1 -0.2700 25 C21 2.1481 -5.8038 1.8494 C.3 1 ****1 -0.0397 26 C22 -4.8345 -3.5274 -0.2033 C.3 1 ****1 0.0150 27 C23 -4.5095 -4.9066 -0.7580 C.3 1 ****1 -0.0357 28 C24 -3.4056 -4.6122 -1.7636 C.3 1 ****1 -0.0357 29 C25 -2.6007 -3.5278 -1.0618 C.3 1 ****1 0.0150 30 H -3.2690 1.1183 0.1830 H 1 ****1 0.0626 31 H -0.8920 -2.3279 0.3815 H 1 ****1 0.0632 32 H -1.2764 2.4934 0.0972 H 1 ****1 0.0636 33 H 3.5268 -0.8496 -0.0549 H 1 ****1 0.0599 34 H 3.5657 1.5479 -1.4012 H 1 ****1 0.0294 35 H 4.5238 1.8703 -0.0315 H 1 ****1 0.0294 36 H 3.1259 3.8605 -1.1963 H 1 ****1 0.0359 37 H 3.2445 3.8713 0.5021 H 1 ****1 0.0359 38 H 2.1592 0.6115 2.5070 H 1 ****1 0.0254 39 H 2.7251 2.2399 2.2226 H 1 ****1 0.0254 40 H 3.8455 0.9010 2.1527 H 1 ****1 0.0254 41 H 1.6860 -2.4956 -2.3150 H 1 ****1 0.0624 42 H 2.0069 -4.8711 -2.6857 H 1 ****1 0.0618 43 H 2.2185 -6.3806 -0.8017 H 1 ****1 0.0620 44 H 1.8026 -3.1371 1.8419 H 1 ****1 0.0626 45 H 2.2741 -6.8085 1.5035 H 1 ****1 0.0278 46 H 1.2652 -5.7416 2.4507 H 1 ****1 0.0278 47 H 2.9981 -5.5184 2.4332 H 1 ****1 0.0278 48 H -5.5778 -3.0455 -0.8034 H 1 ****1 0.0465 49 H -5.2289 -3.5746 0.7903 H 1 ****1 0.0465 50 H -5.3622 -5.3403 -1.2373 H 1 ****1 0.0281 51 H -4.2208 -5.6096 -0.0048 H 1 ****1 0.0281 52 H -3.8098 -4.2564 -2.6882 H 1 ****1 0.0281 53 H -2.8254 -5.4727 -2.0239 H 1 ****1 0.0281 54 H -2.1389 -2.8792 -1.7766 H 1 ****1 0.0465 55 H -1.8114 -3.9339 -0.4644 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 25 1 26 21 16 ar 27 22 23 am 28 22 24 2 29 23 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 23 1 34 1 30 1 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-0.2752 15 C13 3.2483 1.0434 2.0021 C.3 1 ****1 -0.0395 16 C14 1.9170 -2.5626 -0.5121 C.ar 1 ****1 -0.0172 17 C15 2.1478 -3.0166 -1.8154 C.ar 1 ****1 -0.0540 18 C16 2.2973 -4.3811 -2.0742 C.ar 1 ****1 -0.0609 19 C17 2.2142 -5.3073 -1.0349 C.ar 1 ****1 -0.0588 20 C18 1.9740 -4.8806 0.2760 C.ar 1 ****1 -0.0499 21 C19 1.8385 -3.5035 0.5318 C.ar 1 ****1 -0.0511 22 C20 -3.2149 -0.7320 -0.3695 C.2 1 ****1 0.2466 23 O2 -4.1308 -0.0107 -0.7689 O.2 1 ****1 -0.2700 24 C21 1.9355 -5.8857 1.3922 C.3 1 ****1 -0.0397 25 N2 -3.4305 -2.0716 -0.0119 N.am 1 ****1 -0.2975 26 C22 -4.7934 -2.5920 -0.1358 C.3 1 ****1 0.0150 27 C23 -5.5095 -2.4720 1.2092 C.3 1 ****1 -0.0371 28 C24 -4.7346 -3.2344 2.2869 C.3 1 ****1 -0.0502 29 C25 -3.2686 -2.8078 2.3305 C.3 1 ****1 -0.0371 30 C26 -2.6224 -2.8228 0.9489 C.3 1 ****1 0.0150 31 H -2.6244 1.8209 0.0478 H 1 ****1 0.0626 32 H -0.7322 -1.8480 -0.7198 H 1 ****1 0.0632 33 H -0.4588 2.9080 0.1350 H 1 ****1 0.0636 34 H 3.8472 -1.0466 0.0366 H 1 ****1 0.0599 35 H 4.3391 1.3527 -1.2421 H 1 ****1 0.0294 36 H 5.1770 1.5434 0.2306 H 1 ****1 0.0294 37 H 4.1467 3.6917 -1.0482 H 1 ****1 0.0359 38 H 4.1277 3.6866 0.6546 H 1 ****1 0.0359 39 H 2.4430 0.5205 2.4742 H 1 ****1 0.0254 40 H 3.2339 2.0694 2.3054 H 1 ****1 0.0254 41 H 4.1787 0.5996 2.2893 H 1 ****1 0.0254 42 H 2.2080 -2.3384 -2.5910 H 1 ****1 0.0624 43 H 2.4699 -4.7052 -3.0386 H 1 ****1 0.0618 44 H 2.3306 -6.3132 -1.2337 H 1 ****1 0.0620 45 H 1.6794 -3.1789 1.4984 H 1 ****1 0.0626 46 H 2.0554 -6.8700 0.9901 H 1 ****1 0.0278 47 H 0.9956 -5.8197 1.8993 H 1 ****1 0.0278 48 H 2.7280 -5.6832 2.0820 H 1 ****1 0.0278 49 H -4.7571 -3.6201 -0.4299 H 1 ****1 0.0464 50 H -5.3245 -2.0281 -0.8740 H 1 ****1 0.0464 51 H -6.4940 -2.8823 1.1239 H 1 ****1 0.0280 52 H -5.5682 -1.4395 1.4840 H 1 ****1 0.0280 53 H -4.7855 -4.2822 2.0761 H 1 ****1 0.0266 54 H -5.1763 -3.0148 3.2364 H 1 ****1 0.0266 55 H -2.7332 -3.4794 2.9686 H 1 ****1 0.0280 56 H -3.2295 -1.8045 2.7003 H 1 ****1 0.0280 57 H -2.5320 -3.8354 0.6151 H 1 ****1 0.0464 58 H -1.6576 -2.3652 1.0170 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 25 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 21 45 1 50 24 46 1 51 24 47 1 52 24 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 @MOLECULE DC-LH-0000860 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4076 0.9520 0.2089 C.ar 1 ****1 -0.0478 2 C2 -2.4325 -0.4356 0.0663 C.ar 1 ****1 0.0376 3 C3 -1.2260 -1.1539 0.0584 C.ar 1 ****1 -0.0401 4 C4 0.0120 -0.4824 0.0977 C.ar 1 ****1 0.0046 5 C5 0.0184 0.9339 0.1523 C.ar 1 ****1 0.0449 6 C6 -1.1921 1.6332 0.2065 C.ar 1 ****1 -0.0389 7 C7 1.2968 -1.2296 -0.0190 C.2 1 ****1 -0.0108 8 C8 2.4410 -0.5241 0.1009 C.2 1 ****1 -0.0523 9 C9 2.4976 0.9387 0.4408 C.3 1 ****1 0.0589 10 N1 1.2551 1.6166 0.1269 N.am 1 ****1 -0.2614 11 C10 3.5012 1.7409 -0.3901 C.3 1 ****1 -0.0194 12 C11 2.9749 3.1694 -0.2727 C.3 1 ****1 0.0267 13 C12 1.4725 2.9677 -0.1867 C.2 1 ****1 0.2206 14 O1 0.6669 3.8547 -0.3823 O.2 1 ****1 -0.2752 15 C13 2.8183 1.0714 1.9447 C.3 1 ****1 -0.0395 16 C14 1.4634 -2.6902 -0.2084 C.ar 1 ****1 -0.0172 17 C15 1.5600 -3.5365 0.9050 C.ar 1 ****1 -0.0540 18 C16 1.7720 -4.9071 0.7370 C.ar 1 ****1 -0.0609 19 C17 1.8855 -5.4462 -0.5440 C.ar 1 ****1 -0.0588 20 C18 1.7902 -4.6193 -1.6691 C.ar 1 ****1 -0.0499 21 C19 1.5804 -3.2407 -1.4928 C.ar 1 ****1 -0.0511 22 C20 -3.7233 -1.1655 -0.0858 C.2 1 ****1 0.2468 23 O2 -3.8601 -2.2190 0.5333 O.2 1 ****1 -0.2700 24 C21 1.8865 -5.1981 -3.0506 C.3 1 ****1 -0.0397 25 N2 -4.7130 -0.6467 -0.9256 N.am 1 ****1 -0.2932 26 C22 -5.9632 -1.3940 -1.1111 C.3 1 ****1 0.0385 27 C23 -6.0059 -2.0117 -2.5166 C.3 1 ****1 0.0635 28 O3 -5.8376 -1.0012 -3.5292 O.3 1 ****1 -0.3767 29 C24 -4.5879 -0.3166 -3.3623 C.3 1 ****1 0.0635 30 C25 -4.5023 0.3481 -1.9861 C.3 1 ****1 0.0385 31 H -3.2908 1.4748 0.3164 H 1 ****1 0.0626 32 H -1.2463 -2.1851 0.0235 H 1 ****1 0.0632 33 H -1.1847 2.6644 0.2452 H 1 ****1 0.0636 34 H 3.3332 -1.0202 -0.0503 H 1 ****1 0.0599 35 H 3.5056 1.4146 -1.4091 H 1 ****1 0.0294 36 H 4.5111 1.6332 -0.0531 H 1 ****1 0.0294 37 H 3.2375 3.7489 -1.1330 H 1 ****1 0.0359 38 H 3.3794 3.7028 0.5620 H 1 ****1 0.0359 39 H 2.1089 0.5058 2.5120 H 1 ****1 0.0254 40 H 2.7647 2.1009 2.2314 H 1 ****1 0.0254 41 H 3.8037 0.6995 2.1334 H 1 ****1 0.0254 42 H 1.4739 -3.1442 1.8556 H 1 ****1 0.0624 43 H 1.8447 -5.5219 1.5627 H 1 ****1 0.0618 44 H 2.0405 -6.4595 -0.6630 H 1 ****1 0.0620 45 H 1.5116 -2.6260 -2.3188 H 1 ****1 0.0626 46 H 2.0460 -6.2541 -2.9845 H 1 ****1 0.0278 47 H 2.7049 -4.7457 -3.5706 H 1 ****1 0.0278 48 H 0.9773 -5.0073 -3.5814 H 1 ****1 0.0278 49 H -6.7936 -0.7299 -0.9911 H 1 ****1 0.0487 50 H -6.0145 -2.1766 -0.3831 H 1 ****1 0.0487 51 H -6.9499 -2.4951 -2.6580 H 1 ****1 0.0575 52 H -5.2067 -2.7179 -2.6032 H 1 ****1 0.0575 53 H -4.4972 0.4343 -4.1192 H 1 ****1 0.0575 54 H -3.7958 -1.0312 -3.4440 H 1 ****1 0.0575 55 H -5.2535 1.1066 -1.9131 H 1 ****1 0.0487 56 H -3.5312 0.7817 -1.8688 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 25 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 21 45 1 50 24 46 1 51 24 47 1 52 24 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @MOLECULE DC-LH-0000861 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9488 1.4071 0.2038 C.ar 1 ****1 -0.0478 2 C2 -2.1230 0.0291 0.0354 C.ar 1 ****1 0.0376 3 C3 -1.0016 -0.7838 -0.1791 C.ar 1 ****1 -0.0401 4 C4 0.2972 -0.2507 -0.1302 C.ar 1 ****1 0.0046 5 C5 0.4555 1.1406 0.0393 C.ar 1 ****1 0.0449 6 C6 -0.6696 1.9656 0.1859 C.ar 1 ****1 -0.0389 7 C7 1.4900 -1.1293 -0.3231 C.2 1 ****1 -0.0108 8 C8 2.6984 -0.5745 -0.0930 C.2 1 ****1 -0.0523 9 C9 2.8950 0.8428 0.3824 C.3 1 ****1 0.0589 10 N1 1.7597 1.6838 0.0340 N.am 1 ****1 -0.2614 11 C10 4.0429 1.5683 -0.3170 C.3 1 ****1 -0.0194 12 C11 3.6561 3.0362 -0.2013 C.3 1 ****1 0.0267 13 C12 2.1356 3.0011 -0.2174 C.2 1 ****1 0.2206 14 O1 1.4370 3.9846 -0.4330 O.2 1 ****1 -0.2752 15 C13 3.1012 0.8424 1.9116 C.3 1 ****1 -0.0395 16 C14 1.4732 -2.5738 -0.6694 C.ar 1 ****1 -0.0172 17 C15 1.5670 -2.9960 -2.0009 C.ar 1 ****1 -0.0540 18 C16 1.5061 -4.3574 -2.3184 C.ar 1 ****1 -0.0609 19 C17 1.3740 -5.3116 -1.3088 C.ar 1 ****1 -0.0588 20 C18 1.3243 -4.9153 0.0317 C.ar 1 ****1 -0.0499 21 C19 1.3599 -3.5442 0.3410 C.ar 1 ****1 -0.0511 22 C20 -3.5158 -0.4969 -0.0219 C.2 1 ****1 0.2467 23 O2 -4.3807 0.2488 -0.4838 O.2 1 ****1 -0.2700 24 C21 1.1762 -5.9398 1.1195 C.3 1 ****1 -0.0397 25 N2 -3.8197 -1.7902 0.4257 N.am 1 ****1 -0.2960 26 C22 -5.2177 -2.2147 0.2903 C.3 1 ****1 0.0240 27 C23 -6.0629 -1.8254 1.5076 C.3 1 ****1 0.0096 28 S1 -5.4177 -2.5544 3.0611 S.3 1 ****1 -0.1577 29 C24 -3.6658 -2.0695 2.8832 C.3 1 ****1 0.0096 30 C25 -3.1074 -2.4673 1.5164 C.3 1 ****1 0.0240 31 H -2.7714 2.0146 0.3422 H 1 ****1 0.0626 32 H -1.1319 -1.7884 -0.3758 H 1 ****1 0.0632 33 H -0.5515 2.9864 0.2805 H 1 ****1 0.0636 34 H 3.5372 -1.1543 -0.2517 H 1 ****1 0.0599 35 H 4.1152 1.2712 -1.3424 H 1 ****1 0.0294 36 H 4.9978 1.3529 0.1151 H 1 ****1 0.0294 37 H 4.0350 3.5986 -1.0290 H 1 ****1 0.0359 38 H 4.0543 3.5059 0.6737 H 1 ****1 0.0359 39 H 2.2875 0.3302 2.3811 H 1 ****1 0.0254 40 H 3.1401 1.8510 2.2666 H 1 ****1 0.0254 41 H 4.0191 0.3456 2.1476 H 1 ****1 0.0254 42 H 1.6819 -2.2987 -2.7530 H 1 ****1 0.0624 43 H 1.5590 -4.6574 -3.3044 H 1 ****1 0.0618 44 H 1.3129 -6.3127 -1.5519 H 1 ****1 0.0620 45 H 1.3019 -3.2451 1.3270 H 1 ****1 0.0626 46 H 1.1701 -6.9192 0.6887 H 1 ****1 0.0278 47 H 0.2574 -5.7744 1.6425 H 1 ****1 0.0278 48 H 1.9955 -5.8557 1.8026 H 1 ****1 0.0278 49 H -5.2451 -3.2784 0.1780 H 1 ****1 0.0473 50 H -5.6286 -1.7211 -0.5655 H 1 ****1 0.0473 51 H -7.0646 -2.1694 1.3556 H 1 ****1 0.0392 52 H -6.0272 -0.7604 1.6050 H 1 ****1 0.0392 53 H -3.0926 -2.5529 3.6465 H 1 ****1 0.0392 54 H -3.6024 -1.0052 2.9737 H 1 ****1 0.0392 55 H -3.2092 -3.5254 1.3939 H 1 ****1 0.0473 56 H -2.0785 -2.1762 1.4768 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 25 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 21 45 1 50 24 46 1 51 24 47 1 52 24 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 @MOLECULE DC-LH-0000862 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2693 1.0853 0.0253 C.ar 1 ****1 -0.0478 2 C2 -2.3416 -0.3069 -0.0354 C.ar 1 ****1 0.0376 3 C3 -1.1601 -1.0633 0.0231 C.ar 1 ****1 -0.0401 4 C4 0.0986 -0.4292 0.0650 C.ar 1 ****1 0.0046 5 C5 0.1522 0.9867 0.0699 C.ar 1 ****1 0.0449 6 C6 -1.0334 1.7252 0.0357 C.ar 1 ****1 -0.0389 7 C7 1.3622 -1.2147 0.0003 C.2 1 ****1 -0.0108 8 C8 2.5257 -0.5471 0.1452 C.2 1 ****1 -0.0523 9 C9 2.6181 0.9178 0.4621 C.3 1 ****1 0.0589 10 N1 1.4119 1.6254 0.0829 N.am 1 ****1 -0.2614 11 C10 3.6764 1.6695 -0.3489 C.3 1 ****1 -0.0194 12 C11 3.1909 3.1135 -0.2871 C.3 1 ****1 0.0267 13 C12 1.6828 2.9637 -0.2489 C.2 1 ****1 0.2206 14 O1 0.9156 3.8724 -0.4916 O.2 1 ****1 -0.2752 15 C13 2.8928 1.0664 1.9726 C.3 1 ****1 -0.0395 16 C14 1.4869 -2.6713 -0.2226 C.ar 1 ****1 -0.0172 17 C15 1.5702 -3.1761 -1.5248 C.ar 1 ****1 -0.0540 18 C16 1.7378 -4.5451 -1.7389 C.ar 1 ****1 -0.0609 19 C17 1.8272 -5.4190 -0.6547 C.ar 1 ****1 -0.0588 20 C18 1.7446 -4.9336 0.6553 C.ar 1 ****1 -0.0499 21 C19 1.5782 -3.5554 0.8635 C.ar 1 ****1 -0.0511 22 C20 -3.6647 -0.9891 -0.1290 C.2 1 ****1 0.2470 23 O2 -3.8223 -2.0196 0.5230 O.2 1 ****1 -0.2700 24 C21 1.8693 -5.8644 1.8261 C.3 1 ****1 -0.0397 25 N2 -4.6740 -0.4261 -0.9178 N.am 1 ****1 -0.2874 26 C22 -5.9995 -1.0546 -0.9358 C.3 1 ****1 0.0552 27 C23 -6.2735 -1.7551 -2.2868 C.3 1 ****1 -0.0159 28 N3 -6.0266 -0.9229 -3.4901 N.4 1 ****1 0.2353 29 C24 -4.6964 -0.2900 -3.3909 C.3 1 ****1 -0.0159 30 C25 -4.4428 0.4572 -2.0687 C.3 1 ****1 0.0552 31 C26 -7.0771 0.0720 -3.6949 C.3 1 ****1 -0.0430 32 H -3.1367 1.6433 0.0625 H 1 ****1 0.0626 33 H -1.2135 -2.0938 0.0356 H 1 ****1 0.0632 34 H -0.9923 2.7563 0.0180 H 1 ****1 0.0636 35 H 3.4051 -1.0750 0.0312 H 1 ****1 0.0599 36 H 3.7094 1.3173 -1.3587 H 1 ****1 0.0294 37 H 4.6689 1.5409 0.0297 H 1 ****1 0.0294 38 H 3.5013 3.6611 -1.1524 H 1 ****1 0.0359 39 H 3.5825 3.6551 0.5484 H 1 ****1 0.0359 40 H 2.1454 0.5361 2.5249 H 1 ****1 0.0254 41 H 2.8660 2.1022 2.2397 H 1 ****1 0.0254 42 H 3.8577 0.6641 2.2009 H 1 ****1 0.0254 43 H 1.5075 -2.5338 -2.3301 H 1 ****1 0.0624 44 H 1.7957 -4.9120 -2.7017 H 1 ****1 0.0618 45 H 1.9551 -6.4297 -0.8199 H 1 ****1 0.0620 46 H 1.5224 -3.1880 1.8262 H 1 ****1 0.0626 47 H 1.9885 -6.8675 1.4732 H 1 ****1 0.0278 48 H 0.9871 -5.8006 2.4281 H 1 ****1 0.0278 49 H 2.7214 -5.5888 2.4117 H 1 ****1 0.0278 50 H -6.7437 -0.3024 -0.7765 H 1 ****1 0.0517 51 H -6.0332 -1.7919 -0.1611 H 1 ****1 0.0517 52 H -7.2990 -2.0602 -2.2998 H 1 ****1 0.0830 53 H -5.5845 -2.5718 -2.3434 H 1 ****1 0.0830 54 H -6.0439 -1.5314 -4.3085 H 1 ****1 0.2032 55 H -4.5984 0.4096 -4.1945 H 1 ****1 0.0830 56 H -3.9782 -1.0818 -3.4361 H 1 ****1 0.0830 57 H -5.1053 1.2951 -2.0066 H 1 ****1 0.0517 58 H -3.4245 0.7854 -2.0501 H 1 ****1 0.0517 59 H -7.1030 0.7406 -2.8599 H 1 ****1 0.0778 60 H -8.0224 -0.4210 -3.7865 H 1 ****1 0.0778 61 H -6.8753 0.6250 -4.5885 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 31 1 34 29 30 1 35 30 25 1 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 21 46 1 51 24 47 1 52 24 48 1 53 24 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 @MOLECULE DC-LH-0000863 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9405 1.4415 -0.2057 C.ar 1 ****1 -0.0478 2 C2 -2.1011 0.0558 -0.1545 C.ar 1 ****1 0.0376 3 C3 -0.9642 -0.7747 -0.1544 C.ar 1 ****1 -0.0401 4 C4 0.3313 -0.2275 -0.1819 C.ar 1 ****1 0.0046 5 C5 0.4695 1.1814 -0.2189 C.ar 1 ****1 0.0449 6 C6 -0.6649 1.9977 -0.2782 C.ar 1 ****1 -0.0389 7 C7 1.5488 -1.0935 -0.2129 C.2 1 ****1 -0.0108 8 C8 2.7291 -0.4918 0.0563 C.2 1 ****1 -0.0523 9 C9 2.8704 0.9727 0.3911 C.3 1 ****1 0.0589 10 N1 1.7663 1.7359 -0.1632 N.am 1 ****1 -0.2614 11 C10 4.0704 1.6513 -0.2760 C.3 1 ****1 -0.0194 12 C11 3.6529 3.1188 -0.3466 C.3 1 ****1 0.0267 13 C12 2.1492 3.0392 -0.5022 C.2 1 ****1 0.2206 14 O1 1.4641 3.9733 -0.8718 O.2 1 ****1 -0.2752 15 C13 2.9477 1.1492 1.9237 C.3 1 ****1 -0.0395 16 C14 1.6006 -2.5469 -0.5251 C.ar 1 ****1 -0.0172 17 C15 1.8045 -2.9790 -1.8436 C.ar 1 ****1 -0.0540 18 C16 1.9185 -4.3421 -2.1387 C.ar 1 ****1 -0.0609 19 C17 1.8080 -5.2918 -1.1241 C.ar 1 ****1 -0.0588 20 C18 1.5693 -4.8877 0.1937 C.ar 1 ****1 -0.0499 21 C19 1.4896 -3.5131 0.4882 C.ar 1 ****1 -0.0511 22 C20 -3.4482 -0.5529 0.0434 C.2 1 ****1 0.2470 23 O2 -3.5125 -1.5514 0.7602 O.2 1 ****1 -0.2700 24 C21 1.4224 -5.9116 1.2826 C.3 1 ****1 -0.0397 25 N2 -4.5864 0.0419 -0.5179 N.am 1 ****1 -0.2874 26 C22 -5.8809 -0.5817 -0.2230 C.3 1 ****1 0.0552 27 C23 -6.2951 -1.5462 -1.3550 C.3 1 ****1 -0.0174 28 N3 -6.2789 -0.9154 -2.6958 N.4 1 ****1 0.2292 29 C24 -4.9667 -0.2796 -2.9320 C.3 1 ****1 -0.0174 30 C25 -4.5820 0.7173 -1.8212 C.3 1 ****1 0.0552 31 H -2.7694 2.0561 -0.1897 H 1 ****1 0.0626 32 H -1.0831 -1.7997 -0.1339 H 1 ****1 0.0632 33 H -0.5564 3.0193 -0.3764 H 1 ****1 0.0636 34 H 3.5845 -1.0685 0.0312 H 1 ****1 0.0599 35 H 4.2397 1.2538 -1.2549 H 1 ****1 0.0294 36 H 4.9851 1.5024 0.2589 H 1 ****1 0.0294 37 H 4.1010 3.6059 -1.1874 H 1 ****1 0.0359 38 H 3.9584 3.6853 0.5081 H 1 ****1 0.0359 39 H 2.1059 0.6722 2.3806 H 1 ****1 0.0254 40 H 2.9404 2.1920 2.1634 H 1 ****1 0.0254 41 H 3.8505 0.7057 2.2887 H 1 ****1 0.0254 42 H 1.8712 -2.2845 -2.6040 H 1 ****1 0.0624 43 H 2.0848 -4.6455 -3.1110 H 1 ****1 0.0618 44 H 1.9026 -6.2953 -1.3458 H 1 ****1 0.0620 45 H 1.3473 -3.2106 1.4646 H 1 ****1 0.0626 46 H 1.5121 -6.8924 0.8644 H 1 ****1 0.0278 47 H 0.4625 -5.8068 1.7435 H 1 ****1 0.0278 48 H 2.1880 -5.7651 2.0156 H 1 ****1 0.0278 49 H -6.6237 0.1821 -0.1236 H 1 ****1 0.0517 50 H -5.7945 -1.1377 0.6871 H 1 ****1 0.0517 51 H -7.2861 -1.8976 -1.1566 H 1 ****1 0.0829 52 H -5.5812 -2.3431 -1.3703 H 1 ****1 0.0829 53 H -7.0122 -0.2083 -2.7465 H 1 ****1 0.2015 54 H -6.4409 -1.6290 -3.4064 H 1 ****1 0.2015 55 H -5.0025 0.2438 -3.8646 H 1 ****1 0.0829 56 H -4.2286 -1.0541 -2.9420 H 1 ****1 0.0829 57 H -5.2880 1.5212 -1.8062 H 1 ****1 0.0517 58 H -3.6017 1.0994 -2.0158 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 30 25 1 35 1 31 1 36 3 32 1 37 6 33 1 38 8 34 1 39 11 35 1 40 11 36 1 41 12 37 1 42 12 38 1 43 15 39 1 44 15 40 1 45 15 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 21 45 1 50 24 46 1 51 24 47 1 52 24 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 @MOLECULE DC-LH-0000864 64 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8763 1.2048 -0.6126 C.ar 1 ****1 -0.0478 2 C2 -1.9863 -0.1583 -0.3266 C.ar 1 ****1 0.0376 3 C3 -0.8455 -0.8742 0.0511 C.ar 1 ****1 -0.0401 4 C4 0.4189 -0.2843 0.0033 C.ar 1 ****1 0.0046 5 C5 0.5146 1.1083 -0.2000 C.ar 1 ****1 0.0449 6 C6 -0.6357 1.8405 -0.5196 C.ar 1 ****1 -0.0389 7 C7 1.6420 -1.1317 0.0401 C.2 1 ****1 -0.0108 8 C8 2.8108 -0.4911 0.2375 C.2 1 ****1 -0.0523 9 C9 2.9075 0.9883 0.4977 C.3 1 ****1 0.0589 10 N1 1.7866 1.7093 -0.0874 N.am 1 ****1 -0.2614 11 C10 4.0861 1.6604 -0.2041 C.3 1 ****1 -0.0194 12 C11 3.6466 3.1199 -0.2944 C.3 1 ****1 0.0267 13 C12 2.1483 3.0091 -0.4444 C.2 1 ****1 0.2206 14 O1 1.4422 3.9375 -0.8246 O.2 1 ****1 -0.2752 15 C13 2.9854 1.2064 2.0230 C.3 1 ****1 -0.0395 16 C14 1.7161 -2.5940 -0.2107 C.ar 1 ****1 -0.0172 17 C15 1.8389 -3.0882 -1.5175 C.ar 1 ****1 -0.0540 18 C16 1.9673 -4.4619 -1.7495 C.ar 1 ****1 -0.0609 19 C17 1.9788 -5.3562 -0.6792 C.ar 1 ****1 -0.0588 20 C18 1.8482 -4.8857 0.6319 C.ar 1 ****1 -0.0499 21 C19 1.7188 -3.5037 0.8570 C.ar 1 ****1 -0.0511 22 C20 -3.3257 -0.8050 -0.3972 C.2 1 ****1 0.2466 23 O2 -4.3053 -0.1078 -0.1341 O.2 1 ****1 -0.2700 24 C21 1.9110 -5.8362 1.7925 C.3 1 ****1 -0.0397 25 N2 -3.4306 -2.1668 -0.7174 N.am 1 ****1 -0.2975 26 C22 -4.7728 -2.7453 -0.7017 C.3 1 ****1 0.0157 27 C23 -4.7551 -4.2403 -0.3705 C.3 1 ****1 -0.0242 28 C24 -3.6952 -5.0329 -1.1468 C.3 1 ****1 0.0593 29 C25 -2.3410 -4.3248 -1.1100 C.3 1 ****1 -0.0242 30 C26 -2.4806 -2.8797 -1.5759 C.3 1 ****1 0.0157 31 C27 -4.1105 -5.2631 -2.5897 C.2 1 ****1 0.3100 32 O3 -3.5685 -6.4237 -3.0520 O.3 1 ****1 -0.4677 33 O4 -4.7830 -4.4901 -3.2550 O.2 1 ****1 -0.2505 34 C28 -3.8436 -6.7139 -4.4249 C.3 1 ****1 0.0817 35 H -2.7117 1.7423 -0.8926 H 1 ****1 0.0626 36 H -0.9398 -1.8514 0.3693 H 1 ****1 0.0632 37 H -0.5664 2.8564 -0.6876 H 1 ****1 0.0636 38 H 3.6830 -1.0420 0.2088 H 1 ****1 0.0599 39 H 4.2415 1.2448 -1.1777 H 1 ****1 0.0294 40 H 5.0138 1.5310 0.3131 H 1 ****1 0.0294 41 H 4.0843 3.6024 -1.1432 H 1 ****1 0.0359 42 H 3.9458 3.7055 0.5497 H 1 ****1 0.0359 43 H 2.1522 0.7286 2.4946 H 1 ****1 0.0254 44 H 2.9622 2.2549 2.2350 H 1 ****1 0.0254 45 H 3.8958 0.7869 2.3972 H 1 ****1 0.0254 46 H 1.8344 -2.4330 -2.3148 H 1 ****1 0.0624 47 H 2.0539 -4.8146 -2.7155 H 1 ****1 0.0618 48 H 2.0840 -6.3676 -0.8549 H 1 ****1 0.0620 49 H 1.6243 -3.1531 1.8230 H 1 ****1 0.0626 50 H 2.0088 -6.8376 1.4285 H 1 ****1 0.0278 51 H 1.0145 -5.7528 2.3707 H 1 ****1 0.0278 52 H 2.7544 -5.5955 2.4054 H 1 ****1 0.0278 53 H -5.2170 -2.6113 -1.6659 H 1 ****1 0.0465 54 H -5.3361 -2.2472 0.0595 H 1 ****1 0.0465 55 H -5.7172 -4.6484 -0.6003 H 1 ****1 0.0288 56 H -4.5114 -4.3271 0.6677 H 1 ****1 0.0288 57 H -3.6053 -5.9839 -0.6647 H 1 ****1 0.0414 58 H -1.6578 -4.8380 -1.7540 H 1 ****1 0.0288 59 H -1.9752 -4.3302 -0.1044 H 1 ****1 0.0288 60 H -2.8352 -2.8654 -2.5854 H 1 ****1 0.0465 61 H -1.5265 -2.3985 -1.5201 H 1 ****1 0.0465 62 H -3.3788 -7.6395 -4.6939 H 1 ****1 0.0661 63 H -3.4566 -5.9285 -5.0400 H 1 ****1 0.0661 64 H -4.9011 -6.7910 -4.5683 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 25 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 28 31 1 34 29 30 1 35 30 25 1 36 31 32 1 37 31 33 2 38 32 34 1 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 21 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 34 62 1 67 34 63 1 68 34 64 1 @MOLECULE DC-LH-0000865 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2728 0.7491 0.8626 C.ar 1 ****1 -0.0478 2 C2 -2.2770 -0.6135 0.5617 C.ar 1 ****1 0.0377 3 C3 -1.0664 -1.2765 0.3022 C.ar 1 ****1 -0.0401 4 C4 0.1470 -0.5698 0.2862 C.ar 1 ****1 0.0046 5 C5 0.1226 0.8237 0.5154 C.ar 1 ****1 0.0449 6 C6 -1.0818 1.4651 0.8198 C.ar 1 ****1 -0.0389 7 C7 1.4274 -1.2488 -0.0424 C.2 1 ****1 -0.0108 8 C8 2.5609 -0.5233 0.0386 C.2 1 ****1 -0.0523 9 C9 2.6148 0.9075 0.4915 C.3 1 ****1 0.0589 10 N1 1.3220 1.5525 0.3959 N.am 1 ****1 -0.2614 11 C10 3.4746 1.7947 -0.4082 C.3 1 ****1 -0.0194 12 C11 2.8990 3.1897 -0.1797 C.3 1 ****1 0.0267 13 C12 1.4378 2.9134 0.0950 C.2 1 ****1 0.2206 14 O1 0.5666 3.7632 0.0201 O.2 1 ****1 -0.2752 15 C13 3.1243 0.9419 1.9460 C.3 1 ****1 -0.0395 16 C14 1.6085 -2.6765 -0.3744 C.ar 1 ****1 -0.0172 17 C15 1.6163 -3.1108 -1.7036 C.ar 1 ****1 -0.0540 18 C16 1.8427 -4.4567 -1.9981 C.ar 1 ****1 -0.0609 19 C17 2.0644 -5.3743 -0.9689 C.ar 1 ****1 -0.0588 20 C18 2.0518 -4.9574 0.3665 C.ar 1 ****1 -0.0499 21 C19 1.8262 -3.6045 0.6548 C.ar 1 ****1 -0.0511 22 C20 -3.5507 -1.3840 0.5191 C.2 1 ****1 0.2483 23 O2 -3.5068 -2.5761 0.7846 O.2 1 ****1 -0.2699 24 C21 2.3119 -5.9258 1.4822 C.3 1 ****1 -0.0397 25 N2 -4.6673 -0.6484 0.1454 N.am 1 ****1 -0.2815 26 C22 -5.9876 -1.1217 0.0051 C.ar 1 ****1 0.0337 27 C23 -6.3572 -2.4443 0.2428 C.ar 1 ****1 -0.0405 28 C24 -7.6690 -2.8654 0.0207 C.ar 1 ****1 -0.0600 29 C25 -8.6283 -1.9619 -0.4265 C.ar 1 ****1 -0.0616 30 C26 -8.2806 -0.6293 -0.6331 C.ar 1 ****1 -0.0600 31 C27 -6.9652 -0.2089 -0.4158 C.ar 1 ****1 -0.0405 32 H -3.1527 1.2248 1.1166 H 1 ****1 0.0626 33 H -1.0686 -2.2926 0.1215 H 1 ****1 0.0632 34 H -1.0867 2.4786 1.0144 H 1 ****1 0.0636 35 H 3.4473 -0.9800 -0.2274 H 1 ****1 0.0599 36 H 3.3814 1.5049 -1.4339 H 1 ****1 0.0294 37 H 4.5189 1.7309 -0.1840 H 1 ****1 0.0294 38 H 3.0178 3.8019 -1.0492 H 1 ****1 0.0359 39 H 3.3838 3.7216 0.6120 H 1 ****1 0.0359 40 H 2.5075 0.3145 2.5549 H 1 ****1 0.0254 41 H 3.0850 1.9459 2.3140 H 1 ****1 0.0254 42 H 4.1340 0.5893 1.9787 H 1 ****1 0.0254 43 H 1.4547 -2.4360 -2.4674 H 1 ****1 0.0624 44 H 1.8462 -4.7746 -2.9799 H 1 ****1 0.0618 45 H 2.2387 -6.3661 -1.1949 H 1 ****1 0.0620 46 H 1.8202 -3.2870 1.6367 H 1 ****1 0.0626 47 H 2.4606 -6.9049 1.0772 H 1 ****1 0.0278 48 H 1.4733 -5.9381 2.1465 H 1 ****1 0.0278 49 H 3.1875 -5.6250 2.0186 H 1 ****1 0.0278 50 H -4.5211 0.3070 -0.0418 H 1 ****1 0.1551 51 H -5.6548 -3.1180 0.5860 H 1 ****1 0.0636 52 H -7.9285 -3.8501 0.1885 H 1 ****1 0.0618 53 H -9.5944 -2.2783 -0.6043 H 1 ****1 0.0618 54 H -8.9937 0.0476 -0.9466 H 1 ****1 0.0618 55 H -6.7119 0.7802 -0.5662 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 26 ar 36 1 32 1 37 3 33 1 38 6 34 1 39 8 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 15 40 1 45 15 41 1 46 15 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 21 46 1 51 24 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 28 52 1 57 29 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000866 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8136 1.1448 0.1804 C.ar 1 ****1 -0.0478 2 C2 -1.8341 -0.2292 -0.0766 C.ar 1 ****1 0.0377 3 C3 -0.6298 -0.9251 -0.2225 C.ar 1 ****1 -0.0401 4 C4 0.5977 -0.2551 -0.1398 C.ar 1 ****1 0.0046 5 C5 0.6113 1.1353 0.1024 C.ar 1 ****1 0.0449 6 C6 -0.5958 1.8262 0.2540 C.ar 1 ****1 -0.0389 7 C7 1.8632 -0.9928 -0.3777 C.2 1 ****1 -0.0108 8 C8 3.0145 -0.3536 -0.0958 C.2 1 ****1 -0.0523 9 C9 3.0768 1.0439 0.4562 C.3 1 ****1 0.0589 10 N1 1.8617 1.7849 0.1683 N.am 1 ****1 -0.2614 11 C10 4.1365 1.9051 -0.2307 C.3 1 ****1 -0.0194 12 C11 3.6171 3.3262 -0.0331 C.3 1 ****1 0.0267 13 C12 2.1142 3.1460 -0.0258 C.2 1 ****1 0.2206 14 O1 1.3266 4.0594 -0.1898 O.2 1 ****1 -0.2752 15 C13 3.3254 0.9774 1.9755 C.3 1 ****1 -0.0395 16 C14 1.9791 -2.3672 -0.9065 C.ar 1 ****1 -0.0172 17 C15 2.0697 -2.5794 -2.2870 C.ar 1 ****1 -0.0540 18 C16 2.1992 -3.8739 -2.7905 C.ar 1 ****1 -0.0609 19 C17 2.2247 -4.9638 -1.9198 C.ar 1 ****1 -0.0588 20 C18 2.1043 -4.7718 -0.5382 C.ar 1 ****1 -0.0499 21 C19 2.0000 -3.4664 -0.0367 C.ar 1 ****1 -0.0511 22 C20 -3.1428 -0.9353 -0.1626 C.2 1 ****1 0.2483 23 O2 -4.0790 -0.4981 0.4917 O.2 1 ****1 -0.2699 24 C21 2.1467 -5.9454 0.3960 C.3 1 ****1 -0.0397 25 N2 -3.1673 -2.0142 -1.0325 N.am 1 ****1 -0.2815 26 C22 -4.2425 -2.8977 -1.2532 C.ar 1 ****1 0.0337 27 C23 -5.3752 -2.9440 -0.4433 C.ar 1 ****1 -0.0402 28 C24 -6.3825 -3.8812 -0.6863 C.ar 1 ****1 -0.0571 29 C25 -6.2704 -4.7898 -1.7420 C.ar 1 ****1 -0.0503 30 C26 -5.1554 -4.7166 -2.5823 C.ar 1 ****1 -0.0571 31 C27 -4.1406 -3.7881 -2.3292 C.ar 1 ****1 -0.0402 32 C28 -7.3400 -5.8121 -1.9811 C.3 1 ****1 -0.0397 33 H -2.6993 1.6567 0.3161 H 1 ****1 0.0626 34 H -0.6456 -1.9428 -0.3929 H 1 ****1 0.0632 35 H -0.5868 2.8446 0.4210 H 1 ****1 0.0636 36 H 3.9027 -0.8501 -0.2679 H 1 ****1 0.0599 37 H 4.2099 1.6651 -1.2709 H 1 ****1 0.0294 38 H 5.1181 1.7589 0.1693 H 1 ****1 0.0294 39 H 3.9236 3.9622 -0.8372 H 1 ****1 0.0359 40 H 3.9890 3.7894 0.8568 H 1 ****1 0.0359 41 H 2.5728 0.3705 2.4339 H 1 ****1 0.0254 42 H 3.2869 1.9645 2.3868 H 1 ****1 0.0254 43 H 4.2891 0.5511 2.1609 H 1 ****1 0.0254 44 H 2.0405 -1.7761 -2.9342 H 1 ****1 0.0624 45 H 2.2764 -4.0256 -3.8084 H 1 ****1 0.0618 46 H 2.3330 -5.9184 -2.2968 H 1 ****1 0.0620 47 H 1.9382 -3.3135 0.9820 H 1 ****1 0.0626 48 H 2.2271 -6.8495 -0.1706 H 1 ****1 0.0278 49 H 1.2505 -5.9689 0.9800 H 1 ****1 0.0278 50 H 2.9929 -5.8545 1.0446 H 1 ****1 0.0278 51 H -2.3470 -2.1807 -1.5508 H 1 ****1 0.1551 52 H -5.4708 -2.2812 0.3419 H 1 ****1 0.0636 53 H -7.2175 -3.9026 -0.0802 H 1 ****1 0.0621 54 H -5.0809 -5.3505 -3.3932 H 1 ****1 0.0621 55 H -3.3096 -3.7591 -2.9405 H 1 ****1 0.0636 56 H -8.1034 -5.7099 -1.2384 H 1 ****1 0.0278 57 H -6.9154 -6.7926 -1.9236 H 1 ****1 0.0278 58 H -7.7646 -5.6637 -2.9519 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 21 47 1 52 24 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 60 32 56 1 61 32 57 1 62 32 58 1 @MOLECULE DC-LH-0000867 55 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1970 1.0954 0.5234 C.ar 1 ****1 -0.0478 2 C2 -2.2628 -0.2949 0.4001 C.ar 1 ****1 0.0377 3 C3 -1.0786 -1.0370 0.2786 C.ar 1 ****1 -0.0401 4 C4 0.1730 -0.3984 0.2560 C.ar 1 ****1 0.0046 5 C5 0.2240 1.0102 0.3545 C.ar 1 ****1 0.0449 6 C6 -0.9617 1.7422 0.4826 C.ar 1 ****1 -0.0389 7 C7 1.4222 -1.1776 0.0510 C.2 1 ****1 -0.0108 8 C8 2.5944 -0.5231 0.1718 C.2 1 ****1 -0.0523 9 C9 2.7106 0.9238 0.5561 C.3 1 ****1 0.0589 10 N1 1.4817 1.6493 0.2965 N.am 1 ****1 -0.2614 11 C10 3.7137 1.7014 -0.2961 C.3 1 ****1 -0.0194 12 C11 3.2302 3.1438 -0.1699 C.3 1 ****1 0.0267 13 C12 1.7322 2.9867 -0.0277 C.2 1 ****1 0.2206 14 O1 0.9414 3.8997 -0.2018 O.2 1 ****1 -0.2752 15 C13 3.0872 1.0052 2.0492 C.3 1 ****1 -0.0395 16 C14 1.5207 -2.6207 -0.2500 C.ar 1 ****1 -0.0172 17 C15 1.5884 -3.0628 -1.5756 C.ar 1 ****1 -0.0540 18 C16 1.7310 -4.4227 -1.8550 C.ar 1 ****1 -0.0609 19 C17 1.7991 -5.3496 -0.8137 C.ar 1 ****1 -0.0588 20 C18 1.7161 -4.9269 0.5178 C.ar 1 ****1 -0.0499 21 C19 1.5859 -3.5574 0.7920 C.ar 1 ****1 -0.0511 22 C20 -3.5670 -1.0208 0.4159 C.2 1 ****1 0.2483 23 O2 -3.5891 -2.1608 0.8634 O.2 1 ****1 -0.2699 24 C21 1.7741 -5.9164 1.6443 C.3 1 ****1 -0.0397 25 N2 -4.6362 -0.3178 -0.1135 N.am 1 ****1 -0.2815 26 C22 -5.9800 -0.7361 -0.2007 C.ar 1 ****1 0.0338 27 C23 -6.4443 -1.9719 0.2577 C.ar 1 ****1 -0.0378 28 C24 -7.7923 -2.3169 0.1193 C.ar 1 ****1 -0.0247 29 C25 -8.6754 -1.4224 -0.4696 C.ar 1 ****1 0.1235 30 C26 -8.2377 -0.1847 -0.9203 C.ar 1 ****1 -0.0247 31 C27 -6.8900 0.1580 -0.7864 C.ar 1 ****1 -0.0378 32 F1 -9.9650 -1.7567 -0.6053 F 1 ****1 -0.2055 33 H -3.0627 1.6440 0.6447 H 1 ****1 0.0626 34 H -1.1272 -2.0652 0.2050 H 1 ****1 0.0632 35 H -0.9218 2.7714 0.5477 H 1 ****1 0.0636 36 H 3.4640 -1.0480 -0.0107 H 1 ****1 0.0599 37 H 3.6867 1.3750 -1.3147 H 1 ****1 0.0294 38 H 4.7270 1.5682 0.0207 H 1 ****1 0.0294 39 H 3.4767 3.7102 -1.0435 H 1 ****1 0.0359 40 H 3.6794 3.6702 0.6462 H 1 ****1 0.0359 41 H 2.3741 0.4556 2.6274 H 1 ****1 0.0254 42 H 3.0871 2.0285 2.3619 H 1 ****1 0.0254 43 H 4.0617 0.5879 2.1945 H 1 ****1 0.0254 44 H 1.5328 -2.3816 -2.3488 H 1 ****1 0.0624 45 H 1.7863 -4.7438 -2.8342 H 1 ****1 0.0618 46 H 1.9113 -6.3530 -1.0270 H 1 ****1 0.0620 47 H 1.5377 -3.2355 1.7713 H 1 ****1 0.0626 48 H 1.8735 -6.9046 1.2462 H 1 ****1 0.0278 49 H 0.8753 -5.8530 2.2213 H 1 ****1 0.0278 50 H 2.6150 -5.6971 2.2686 H 1 ****1 0.0278 51 H -4.4348 0.5774 -0.4702 H 1 ****1 0.1551 52 H -5.7883 -2.6339 0.7009 H 1 ****1 0.0637 53 H -8.1294 -3.2331 0.4539 H 1 ****1 0.0647 54 H -8.9025 0.4769 -1.3508 H 1 ****1 0.0647 55 H -6.5605 1.0769 -1.1211 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 32 1 35 30 31 ar 36 31 26 ar 37 1 33 1 38 3 34 1 39 6 35 1 40 8 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 15 43 1 48 17 44 1 49 18 45 1 50 19 46 1 51 21 47 1 52 24 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 28 53 1 58 30 54 1 59 31 55 1 @MOLECULE DC-LH-0000868 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6231 0.6241 1.4561 C.ar 1 ****1 -0.0478 2 C2 -1.6279 -0.7163 1.0628 C.ar 1 ****1 0.0374 3 C3 -0.4652 -1.2834 0.5267 C.ar 1 ****1 -0.0401 4 C4 0.7178 -0.5361 0.4249 C.ar 1 ****1 0.0046 5 C5 0.7149 0.8170 0.8293 C.ar 1 ****1 0.0449 6 C6 -0.4601 1.3890 1.3299 C.ar 1 ****1 -0.0389 7 C7 1.9372 -1.1425 -0.1664 C.2 1 ****1 -0.0108 8 C8 3.0823 -0.4375 -0.0918 C.2 1 ****1 -0.0523 9 C9 3.1951 0.9006 0.5797 C.3 1 ****1 0.0589 10 N1 1.9069 1.5593 0.6842 N.am 1 ****1 -0.2614 11 C10 3.9999 1.9110 -0.2366 C.3 1 ****1 -0.0194 12 C11 3.4702 3.2553 0.2531 C.3 1 ****1 0.0267 13 C12 2.0278 2.9504 0.6006 C.2 1 ****1 0.2206 14 O1 1.1765 3.8076 0.7454 O.2 1 ****1 -0.2752 15 C13 3.8176 0.7022 1.9759 C.3 1 ****1 -0.0395 16 C14 2.0398 -2.4750 -0.7934 C.ar 1 ****1 -0.0172 17 C15 2.3149 -3.6015 -0.0089 C.ar 1 ****1 -0.0540 18 C16 2.4466 -4.8557 -0.6047 C.ar 1 ****1 -0.0609 19 C17 2.3129 -4.9906 -1.9873 C.ar 1 ****1 -0.0588 20 C18 2.0480 -3.8726 -2.7872 C.ar 1 ****1 -0.0499 21 C19 1.8969 -2.6179 -2.1797 C.ar 1 ****1 -0.0511 22 C20 -2.8808 -1.5072 1.2197 C.2 1 ****1 0.2444 23 O2 -3.9725 -0.9529 1.2206 O.2 1 ****1 -0.2702 24 C21 1.8931 -4.0120 -4.2729 C.3 1 ****1 -0.0397 25 N2 -2.7181 -2.8638 1.3926 N.am 1 ****1 -0.3072 26 C22 -3.8467 -3.7393 1.5833 C.3 1 ****1 0.0371 27 C23 -3.3876 -5.1618 1.7799 C.ar 1 ****1 -0.0301 28 C24 -3.0743 -5.6413 3.0625 C.ar 1 ****1 -0.0544 29 C25 -2.6598 -6.9629 3.2398 C.ar 1 ****1 -0.0261 30 C26 -2.5456 -7.7997 2.1362 C.ar 1 ****1 0.1234 31 C27 -2.8199 -7.3356 0.8556 C.ar 1 ****1 -0.0261 32 C28 -3.2329 -6.0146 0.6754 C.ar 1 ****1 -0.0544 33 F1 -2.1653 -9.0724 2.3092 F 1 ****1 -0.2055 34 H -2.4804 1.0507 1.8408 H 1 ****1 0.0626 35 H -0.4786 -2.2630 0.2025 H 1 ****1 0.0632 36 H -0.4679 2.3828 1.6079 H 1 ****1 0.0636 37 H 3.9304 -0.8399 -0.5205 H 1 ****1 0.0599 38 H 3.8216 1.7869 -1.2843 H 1 ****1 0.0294 39 H 5.0572 1.8054 -0.1107 H 1 ****1 0.0294 40 H 3.5315 3.9958 -0.5168 H 1 ****1 0.0359 41 H 4.0264 3.6516 1.0768 H 1 ****1 0.0359 42 H 3.2376 -0.0081 2.5273 H 1 ****1 0.0254 43 H 3.8279 1.6363 2.4978 H 1 ****1 0.0254 44 H 4.8193 0.3408 1.8718 H 1 ****1 0.0254 45 H 2.4205 -3.5036 1.0130 H 1 ****1 0.0624 46 H 2.6432 -5.6848 -0.0226 H 1 ****1 0.0618 47 H 2.4100 -5.9210 -2.4230 H 1 ****1 0.0620 48 H 1.6784 -1.7922 -2.7590 H 1 ****1 0.0626 49 H 2.0422 -5.0340 -4.5527 H 1 ****1 0.0278 50 H 2.6172 -3.3979 -4.7662 H 1 ****1 0.0278 51 H 0.9094 -3.7037 -4.5594 H 1 ****1 0.0278 52 H -1.8100 -3.2441 1.3857 H 1 ****1 0.1493 53 H -4.4795 -3.6899 0.7219 H 1 ****1 0.0512 54 H -4.3827 -3.4262 2.4548 H 1 ****1 0.0512 55 H -3.1508 -5.0135 3.8780 H 1 ****1 0.0622 56 H -2.4397 -7.3159 4.1842 H 1 ****1 0.0646 57 H -2.7188 -7.9636 0.0429 H 1 ****1 0.0646 58 H -3.4256 -5.6626 -0.2754 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 29 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000869 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8507 1.1867 0.7784 C.ar 1 ****1 -0.0478 2 C2 -1.9585 -0.2059 0.7524 C.ar 1 ****1 0.0374 3 C3 -0.8135 -0.9838 0.5513 C.ar 1 ****1 -0.0401 4 C4 0.4451 -0.3795 0.4027 C.ar 1 ****1 0.0046 5 C5 0.5550 1.0263 0.4840 C.ar 1 ****1 0.0449 6 C6 -0.6002 1.7994 0.6480 C.ar 1 ****1 -0.0389 7 C7 1.6333 -1.2050 0.0629 C.2 1 ****1 -0.0108 8 C8 2.8405 -0.6106 0.1275 C.2 1 ****1 -0.0523 9 C9 3.0387 0.8105 0.5756 C.3 1 ****1 0.0589 10 N1 1.8399 1.6059 0.3679 N.am 1 ****1 -0.2614 11 C10 4.0648 1.5731 -0.2622 C.3 1 ****1 -0.0194 12 C11 3.6533 3.0298 -0.0719 C.3 1 ****1 0.0267 13 C12 2.1519 2.9398 0.0953 C.2 1 ****1 0.2206 14 O1 1.4059 3.9030 -0.0128 O.2 1 ****1 -0.2752 15 C13 3.4449 0.8059 2.0630 C.3 1 ****1 -0.0395 16 C14 1.6128 -2.6180 -0.3677 C.ar 1 ****1 -0.0172 17 C15 1.4787 -2.9345 -1.7244 C.ar 1 ****1 -0.0540 18 C16 1.4613 -4.2676 -2.1357 C.ar 1 ****1 -0.0609 19 C17 1.5777 -5.2921 -1.1956 C.ar 1 ****1 -0.0588 20 C18 1.7184 -4.9937 0.1648 C.ar 1 ****1 -0.0499 21 C19 1.7263 -3.6515 0.5728 C.ar 1 ****1 -0.0511 22 C20 -3.3033 -0.8272 0.9018 C.2 1 ****1 0.2444 23 O2 -4.3029 -0.2316 0.5212 O.2 1 ****1 -0.2702 24 C21 1.8219 -6.0918 1.1818 C.3 1 ****1 -0.0397 25 N2 -3.3343 -2.0589 1.5165 N.am 1 ****1 -0.3072 26 C22 -4.5764 -2.7496 1.7760 C.3 1 ****1 0.0371 27 C23 -4.4462 -3.6211 2.9985 C.ar 1 ****1 -0.0303 28 C24 -4.7858 -3.1148 4.2613 C.ar 1 ****1 -0.0571 29 C25 -4.6398 -3.9023 5.4041 C.ar 1 ****1 -0.0615 30 C26 -4.1440 -5.2001 5.2979 C.ar 1 ****1 -0.0617 31 C27 -3.7912 -5.7107 4.0496 C.ar 1 ****1 -0.0615 32 C28 -3.9369 -4.9244 2.9045 C.ar 1 ****1 -0.0571 33 H -2.6972 1.7656 0.8943 H 1 ****1 0.0626 34 H -0.8946 -2.0119 0.5117 H 1 ****1 0.0632 35 H -0.5287 2.8286 0.6729 H 1 ****1 0.0636 36 H 3.6715 -1.1588 -0.1444 H 1 ****1 0.0599 37 H 4.0070 1.2891 -1.2922 H 1 ****1 0.0294 38 H 5.0752 1.3796 0.0320 H 1 ****1 0.0294 39 H 3.9104 3.6172 -0.9286 H 1 ****1 0.0359 40 H 4.1424 3.5018 0.7545 H 1 ****1 0.0359 41 H 2.7145 0.2679 2.6305 H 1 ****1 0.0254 42 H 3.5031 1.8129 2.4200 H 1 ****1 0.0254 43 H 4.3990 0.3336 2.1707 H 1 ****1 0.0254 44 H 1.3925 -2.1795 -2.4227 H 1 ****1 0.0624 45 H 1.3622 -4.4963 -3.1372 H 1 ****1 0.0618 46 H 1.5599 -6.2764 -1.5053 H 1 ****1 0.0620 47 H 1.8165 -3.4227 1.5750 H 1 ****1 0.0626 48 H 1.7995 -7.0400 0.6864 H 1 ****1 0.0278 49 H 0.9995 -6.0258 1.8630 H 1 ****1 0.0278 50 H 2.7407 -5.9929 1.7213 H 1 ****1 0.0278 51 H -2.4866 -2.4806 1.7865 H 1 ****1 0.1493 52 H -4.8237 -3.3597 0.9326 H 1 ****1 0.0512 53 H -5.3471 -2.0268 1.9450 H 1 ****1 0.0512 54 H -5.1468 -2.1517 4.3463 H 1 ****1 0.0621 55 H -4.8991 -3.5233 6.3283 H 1 ****1 0.0618 56 H -4.0379 -5.7831 6.1428 H 1 ****1 0.0618 57 H -3.4218 -6.6711 3.9714 H 1 ****1 0.0618 58 H -3.6682 -5.3048 1.9836 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 31 32 ar 36 32 27 ar 37 1 33 1 38 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3.2627 0.7825 2.1089 C.3 1 ****1 -0.0395 16 C14 1.6011 -2.7185 -0.3287 C.ar 1 ****1 -0.0172 17 C15 1.5601 -3.0754 -1.6805 C.ar 1 ****1 -0.0540 18 C16 1.5870 -4.4200 -2.0501 C.ar 1 ****1 -0.0609 19 C17 1.6502 -5.4144 -1.0726 C.ar 1 ****1 -0.0588 20 C18 1.6895 -5.0740 0.2845 C.ar 1 ****1 -0.0499 21 C19 1.6719 -3.7204 0.6490 C.ar 1 ****1 -0.0511 22 C20 -3.4351 -1.1245 0.6246 C.2 1 ****1 0.2444 23 O2 -4.3539 -0.6283 1.2674 O.2 1 ****1 -0.2702 24 C21 1.7513 -6.1336 1.3446 C.3 1 ****1 -0.0397 25 N2 -3.5474 -2.3038 -0.0793 N.am 1 ****1 -0.3072 26 C22 -4.7860 -3.0472 -0.1111 C.3 1 ****1 0.0371 27 C23 -4.6640 -4.2785 -0.9740 C.ar 1 ****1 -0.0303 28 C24 -4.2464 -5.5002 -0.4283 C.ar 1 ****1 -0.0568 29 C25 -4.1220 -6.6374 -1.2344 C.ar 1 ****1 -0.0585 30 C26 -4.3936 -6.5710 -2.6051 C.ar 1 ****1 -0.0504 31 C27 -4.8090 -5.3523 -3.1530 C.ar 1 ****1 -0.0585 32 C28 -4.9353 -4.2157 -2.3476 C.ar 1 ****1 -0.0568 33 C29 -4.2900 -7.7923 -3.4714 C.3 1 ****1 -0.0397 34 H -2.9206 1.4956 0.7949 H 1 ****1 0.0626 35 H -0.9687 -2.1959 0.3256 H 1 ****1 0.0632 36 H -0.7865 2.6410 0.6698 H 1 ****1 0.0636 37 H 3.5908 -1.1793 -0.0579 H 1 ****1 0.0599 38 H 3.8174 1.2911 -1.2440 H 1 ****1 0.0294 39 H 4.8784 1.4155 0.0826 H 1 ****1 0.0294 40 H 3.6364 3.6139 -0.8683 H 1 ****1 0.0359 41 H 3.8609 3.4970 0.8158 H 1 ****1 0.0359 42 H 2.5520 0.2163 2.6739 H 1 ****1 0.0254 43 H 3.2794 1.7912 2.4653 H 1 ****1 0.0254 44 H 4.2343 0.3486 2.2208 H 1 ****1 0.0254 45 H 1.5099 -2.3427 -2.4056 H 1 ****1 0.0624 46 H 1.5601 -4.6803 -3.0484 H 1 ****1 0.0618 47 H 1.6681 -6.4076 -1.3524 H 1 ****1 0.0620 48 H 1.7113 -3.4592 1.6466 H 1 ****1 0.0626 49 H 1.7568 -7.0992 0.8838 H 1 ****1 0.0278 50 H 0.8977 -6.0484 1.9841 H 1 ****1 0.0278 51 H 2.6435 -6.0088 1.9220 H 1 ****1 0.0278 52 H -2.7668 -2.6473 -0.5711 H 1 ****1 0.1493 53 H -5.5585 -2.4205 -0.5053 H 1 ****1 0.0512 54 H -5.0206 -3.3555 0.8862 H 1 ****1 0.0512 55 H -4.0284 -5.5618 0.5785 H 1 ****1 0.0621 56 H -3.8275 -7.5327 -0.8140 H 1 ****1 0.0620 57 H -5.0241 -5.2915 -4.1605 H 1 ****1 0.0620 58 H -5.2314 -3.3215 -2.7691 H 1 ****1 0.0621 59 H -3.9594 -8.6212 -2.8811 H 1 ****1 0.0278 60 H -3.5881 -7.6126 -4.2587 H 1 ****1 0.0278 61 H -5.2487 -8.0136 -3.8918 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 29 56 1 61 31 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 33 61 1 @MOLECULE DC-LH-0000871 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1302 0.9289 0.7849 C.ar 1 ****1 -0.0478 2 C2 -2.1625 -0.4611 0.6524 C.ar 1 ****1 0.0374 3 C3 -0.9769 -1.1552 0.3919 C.ar 1 ****1 -0.0401 4 C4 0.2541 -0.4852 0.3296 C.ar 1 ****1 0.0046 5 C5 0.2873 0.9148 0.4982 C.ar 1 ****1 0.0449 6 C6 -0.9107 1.6128 0.7029 C.ar 1 ****1 -0.0389 7 C7 1.4927 -1.2411 0.0153 C.2 1 ****1 -0.0108 8 C8 2.6641 -0.5848 0.1100 C.2 1 ****1 -0.0523 9 C9 2.7852 0.8415 0.5663 C.3 1 ****1 0.0589 10 N1 1.5373 1.5696 0.4157 N.am 1 ****1 -0.2614 11 C10 3.7342 1.6723 -0.2950 C.3 1 ****1 -0.0194 12 C11 3.2528 3.1007 -0.0569 C.3 1 ****1 0.0267 13 C12 1.7662 2.9247 0.1631 C.2 1 ****1 0.2206 14 O1 0.9639 3.8457 0.0968 O.2 1 ****1 -0.2752 15 C13 3.2447 0.8407 2.0389 C.3 1 ****1 -0.0395 16 C14 1.5648 -2.6683 -0.3573 C.ar 1 ****1 -0.0172 17 C15 1.5403 -3.0482 -1.7029 C.ar 1 ****1 -0.0540 18 C16 1.5958 -4.3983 -2.0497 C.ar 1 ****1 -0.0609 19 C17 1.6696 -5.3758 -1.0557 C.ar 1 ****1 -0.0588 20 C18 1.6897 -5.0132 0.2958 C.ar 1 ****1 -0.0499 21 C19 1.6451 -3.6541 0.6374 C.ar 1 ****1 -0.0511 22 C20 -3.4586 -1.1881 0.7730 C.2 1 ****1 0.2444 23 O2 -4.5111 -0.6437 0.4710 O.2 1 ****1 -0.2702 24 C21 1.7654 -6.0553 1.3726 C.3 1 ****1 -0.0397 25 N2 -3.3762 -2.4777 1.2649 N.am 1 ****1 -0.3072 26 C22 -4.5533 -3.2968 1.4178 C.3 1 ****1 0.0371 27 C23 -4.2184 -4.6539 1.9884 C.ar 1 ****1 -0.0302 28 C24 -4.2027 -4.8692 3.3754 C.ar 1 ****1 -0.0557 29 C25 -3.9197 -6.1372 3.8948 C.ar 1 ****1 -0.0431 30 C26 -3.6406 -7.1942 3.0313 C.ar 1 ****1 0.0410 31 C27 -3.6317 -6.9924 1.6534 C.ar 1 ****1 -0.0431 32 C28 -3.9126 -5.7251 1.1345 C.ar 1 ****1 -0.0557 33 Cl1 -3.3110 -8.7585 3.6685 Cl 1 ****1 -0.0835 34 H -3.0054 1.4523 0.9432 H 1 ****1 0.0626 35 H -1.0079 -2.1759 0.2432 H 1 ****1 0.0632 36 H -0.8941 2.6406 0.7941 H 1 ****1 0.0636 37 H 3.5273 -1.0896 -0.1452 H 1 ****1 0.0599 38 H 3.6497 1.4051 -1.3277 H 1 ****1 0.0294 39 H 4.7649 1.5278 -0.0464 H 1 ****1 0.0294 40 H 3.4452 3.7188 -0.9089 H 1 ****1 0.0359 41 H 3.7467 3.5820 0.7612 H 1 ****1 0.0359 42 H 2.5673 0.2541 2.6236 H 1 ****1 0.0254 43 H 3.2581 1.8447 2.4088 H 1 ****1 0.0254 44 H 4.2275 0.4229 2.1056 H 1 ****1 0.0254 45 H 1.4812 -2.3288 -2.4404 H 1 ****1 0.0624 46 H 1.5822 -4.6753 -3.0437 H 1 ****1 0.0618 47 H 1.7097 -6.3728 -1.3194 H 1 ****1 0.0620 48 H 1.6715 -3.3760 1.6309 H 1 ****1 0.0626 49 H 1.7911 -7.0277 0.9267 H 1 ****1 0.0278 50 H 0.9071 -5.9762 2.0066 H 1 ****1 0.0278 51 H 2.6521 -5.9053 1.9524 H 1 ****1 0.0278 52 H -2.4973 -2.8437 1.5155 H 1 ****1 0.1493 53 H -5.0121 -3.4268 0.4600 H 1 ****1 0.0512 54 H -5.2170 -2.8038 2.0970 H 1 ****1 0.0512 55 H -4.4016 -4.0860 4.0172 H 1 ****1 0.0621 56 H -3.9177 -6.2891 4.9156 H 1 ****1 0.0632 57 H -3.4184 -7.7764 1.0171 H 1 ****1 0.0632 58 H -3.8949 -5.5757 0.1136 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 29 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000872 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5444 0.8613 1.0202 C.ar 1 ****1 -0.0478 2 C2 -1.6881 -0.5198 0.8737 C.ar 1 ****1 0.0374 3 C3 -0.5788 -1.3019 0.5238 C.ar 1 ****1 -0.0401 4 C4 0.6779 -0.7116 0.3123 C.ar 1 ****1 0.0046 5 C5 0.8200 0.6826 0.4929 C.ar 1 ****1 0.0449 6 C6 -0.2980 1.4581 0.8210 C.ar 1 ****1 -0.0389 7 C7 1.8269 -1.5205 -0.1786 C.2 1 ****1 -0.0108 8 C8 3.0457 -0.9442 -0.1546 C.2 1 ****1 -0.0523 9 C9 3.2975 0.4329 0.3960 C.3 1 ****1 0.0589 10 N1 2.1010 1.2545 0.3301 N.am 1 ****1 -0.2614 11 C10 4.2802 1.2595 -0.4346 C.3 1 ****1 -0.0194 12 C11 3.9034 2.6974 -0.0872 C.3 1 ****1 0.0267 13 C12 2.4128 2.6080 0.1612 C.2 1 ****1 0.2206 14 O1 1.6778 3.5785 0.1859 O.2 1 ****1 -0.2752 15 C13 3.7935 0.3011 1.8506 C.3 1 ****1 -0.0395 16 C14 1.7482 -2.8927 -0.7238 C.ar 1 ****1 -0.0172 17 C15 1.5170 -3.0886 -2.0905 C.ar 1 ****1 -0.0540 18 C16 1.4102 -4.3801 -2.6082 C.ar 1 ****1 -0.0609 19 C17 1.5392 -5.4848 -1.7660 C.ar 1 ****1 -0.0588 20 C18 1.7928 -5.3094 -0.4006 C.ar 1 ****1 -0.0499 21 C19 1.8880 -4.0075 0.1155 C.ar 1 ****1 -0.0511 22 C20 -2.9904 -1.1949 1.1206 C.2 1 ****1 0.2444 23 O2 -3.0109 -2.3527 1.5216 O.2 1 ****1 -0.2702 24 C21 1.9054 -6.4959 0.5114 C.3 1 ****1 -0.0397 25 N2 -4.1267 -0.4551 0.8652 N.am 1 ****1 -0.3072 26 C22 -5.4384 -1.0346 1.0447 C.3 1 ****1 0.0371 27 C23 -6.4692 0.0127 1.3831 C.ar 1 ****1 -0.0303 28 C24 -6.7104 0.3544 2.7215 C.ar 1 ****1 -0.0565 29 C25 -7.6714 1.3145 3.0515 C.ar 1 ****1 -0.0498 30 C26 -8.4024 1.9641 2.0475 C.ar 1 ****1 0.0548 31 C27 -8.1572 1.6254 0.7078 C.ar 1 ****1 -0.0498 32 C28 -7.1999 0.6607 0.3786 C.ar 1 ****1 -0.0565 33 C29 -9.4343 3.0137 2.3812 C.3 1 ****1 0.4174 34 F1 -9.5747 3.2403 3.7173 F 1 ****1 -0.1659 35 F2 -9.1407 4.2237 1.8280 F 1 ****1 -0.1659 36 F3 -10.6764 2.6885 1.9262 F 1 ****1 -0.1659 37 H -2.3592 1.4408 1.2756 H 1 ****1 0.0626 38 H -0.6867 -2.3230 0.4203 H 1 ****1 0.0632 39 H -0.2000 2.4809 0.9167 H 1 ****1 0.0636 40 H 3.8460 -1.4746 -0.5330 H 1 ****1 0.0599 41 H 4.1528 1.0709 -1.4801 H 1 ****1 0.0294 42 H 5.3043 1.0307 -0.2250 H 1 ****1 0.0294 43 H 4.1188 3.3587 -0.9004 H 1 ****1 0.0359 44 H 4.4476 3.0860 0.7481 H 1 ****1 0.0359 45 H 3.0938 -0.2795 2.4148 H 1 ****1 0.0254 46 H 3.8831 1.2742 2.2864 H 1 ****1 0.0254 47 H 4.7478 -0.1829 1.8595 H 1 ****1 0.0254 48 H 1.4253 -2.2743 -2.7179 H 1 ****1 0.0624 49 H 1.2355 -4.5182 -3.6159 H 1 ****1 0.0618 50 H 1.4470 -6.4374 -2.1521 H 1 ****1 0.0620 51 H 2.0626 -3.8692 1.1232 H 1 ****1 0.0626 52 H 1.8086 -7.3954 -0.0600 H 1 ****1 0.0278 53 H 1.1292 -6.4554 1.2468 H 1 ****1 0.0278 54 H 2.8584 -6.4829 0.9976 H 1 ****1 0.0278 55 H -4.0431 0.4764 0.5576 H 1 ****1 0.1493 56 H -5.3960 -1.7491 1.8400 H 1 ****1 0.0512 57 H -5.7258 -1.5007 0.1254 H 1 ****1 0.0512 58 H -6.1725 -0.1080 3.4711 H 1 ****1 0.0621 59 H -7.8440 1.5467 4.0422 H 1 ****1 0.0623 60 H -8.6891 2.0934 -0.0425 H 1 ****1 0.0623 61 H -7.0304 0.4243 -0.6115 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 33 34 1 39 33 35 1 40 33 36 1 41 1 37 1 42 3 38 1 43 6 39 1 44 8 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 12 44 1 49 15 45 1 50 15 46 1 51 15 47 1 52 17 48 1 53 18 49 1 54 19 50 1 55 21 51 1 56 24 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 28 58 1 63 29 59 1 64 31 60 1 65 32 61 1 @MOLECULE DC-LH-0000873 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9300 1.2763 1.1217 C.ar 1 ****1 -0.0478 2 C2 -2.0623 -0.1121 1.0650 C.ar 1 ****1 0.0374 3 C3 -0.9272 -0.9189 0.8938 C.ar 1 ****1 -0.0401 4 C4 0.3388 -0.3417 0.7100 C.ar 1 ****1 0.0046 5 C5 0.4613 1.0676 0.7754 C.ar 1 ****1 0.0449 6 C6 -0.6736 1.8617 0.9813 C.ar 1 ****1 -0.0389 7 C7 1.5138 -1.1880 0.3450 C.2 1 ****1 -0.0108 8 C8 2.7211 -0.5845 0.3557 C.2 1 ****1 -0.0523 9 C9 2.9419 0.8493 0.7716 C.3 1 ****1 0.0589 10 N1 1.7383 1.6432 0.6041 N.am 1 ****1 -0.2614 11 C10 3.9270 1.6089 -0.1201 C.3 1 ****1 -0.0194 12 C11 3.5250 3.0688 0.0767 C.3 1 ****1 0.0267 13 C12 2.0353 2.9760 0.3064 C.2 1 ****1 0.2206 14 O1 1.2834 3.9384 0.2143 O.2 1 ****1 -0.2752 15 C13 3.4100 0.8771 2.2409 C.3 1 ****1 -0.0395 16 C14 1.4750 -2.6134 -0.0835 C.ar 1 ****1 -0.0172 17 C15 1.2887 -2.9376 -1.4350 C.ar 1 ****1 -0.0540 18 C16 1.2519 -4.2732 -1.8505 C.ar 1 ****1 -0.0609 19 C17 1.4021 -5.3024 -0.9222 C.ar 1 ****1 -0.0588 20 C18 1.5950 -5.0060 0.4313 C.ar 1 ****1 -0.0499 21 C19 1.6330 -3.6590 0.8420 C.ar 1 ****1 -0.0511 22 C20 -3.4305 -0.6898 1.1514 C.2 1 ****1 0.2444 23 O2 -4.3173 -0.1005 1.7571 O.2 1 ****1 -0.2702 24 C21 1.7511 -6.1153 1.4326 C.3 1 ****1 -0.0397 25 N2 -3.6298 -1.8658 0.4628 N.am 1 ****1 -0.3072 26 C22 -4.9497 -2.4460 0.3656 C.3 1 ****1 0.0371 27 C23 -4.9454 -3.6967 -0.4744 C.ar 1 ****1 -0.0301 28 C24 -5.2740 -4.9441 0.0721 C.ar 1 ****1 -0.0536 29 C25 -5.2761 -6.0895 -0.7310 C.ar 1 ****1 -0.0196 30 C26 -4.9311 -6.0075 -2.0803 C.ar 1 ****1 0.1201 31 C27 -4.6374 -4.7647 -2.6392 C.ar 1 ****1 -0.0196 32 C28 -4.6393 -3.6192 -1.8407 C.ar 1 ****1 -0.0536 33 O3 -4.9471 -7.1871 -2.7744 O.3 1 ****1 -0.4951 34 C29 -4.0210 -7.2533 -3.8555 C.3 1 ****1 0.0788 35 H -2.7623 1.8687 1.2676 H 1 ****1 0.0626 36 H -1.0241 -1.9463 0.9031 H 1 ****1 0.0632 37 H -0.5785 2.8882 1.0293 H 1 ****1 0.0636 38 H 3.5421 -1.1364 0.0619 H 1 ****1 0.0599 39 H 3.8210 1.3168 -1.1439 H 1 ****1 0.0294 40 H 4.9500 1.4189 0.1295 H 1 ****1 0.0294 41 H 3.7455 3.6503 -0.7940 H 1 ****1 0.0359 42 H 4.0485 3.5488 0.8770 H 1 ****1 0.0359 43 H 2.7103 0.3421 2.8484 H 1 ****1 0.0254 44 H 3.4714 1.8913 2.5765 H 1 ****1 0.0254 45 H 4.3732 0.4173 2.3172 H 1 ****1 0.0254 46 H 1.1775 -2.1832 -2.1304 H 1 ****1 0.0624 47 H 1.1131 -4.4973 -2.8483 H 1 ****1 0.0618 48 H 1.3709 -6.2855 -1.2343 H 1 ****1 0.0620 49 H 1.7793 -3.4364 1.8391 H 1 ****1 0.0626 50 H 1.6946 -7.0589 0.9313 H 1 ****1 0.0278 51 H 0.9698 -6.0510 2.1609 H 1 ****1 0.0278 52 H 2.7001 -6.0261 1.9188 H 1 ****1 0.0278 53 H -2.8664 -2.3150 0.0331 H 1 ****1 0.1493 54 H -5.6112 -1.7318 -0.0785 H 1 ****1 0.0512 55 H -5.2744 -2.7062 1.3514 H 1 ****1 0.0512 56 H -5.5158 -5.0183 1.0726 H 1 ****1 0.0622 57 H -5.5345 -7.0013 -0.3225 H 1 ****1 0.0654 58 H -4.4182 -4.6911 -3.6449 H 1 ****1 0.0654 59 H -4.4126 -2.7044 -2.2611 H 1 ****1 0.0622 60 H -4.1032 -8.2050 -4.3377 H 1 ****1 0.0660 61 H -3.0265 -7.1276 -3.4815 H 1 ****1 0.0660 62 H -4.2382 -6.4770 -4.5592 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 30 31 ar 35 30 33 1 36 31 32 ar 37 32 27 ar 38 33 34 1 39 1 35 1 40 3 36 1 41 6 37 1 42 8 38 1 43 11 39 1 44 11 40 1 45 12 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 15 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 21 49 1 54 24 50 1 55 24 51 1 56 24 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 28 56 1 61 29 57 1 62 31 58 1 63 32 59 1 64 34 60 1 65 34 61 1 66 34 62 1 @MOLECULE DC-LH-0000874 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.7414 1.0152 0.5085 C.ar 1 ****1 -0.0478 2 C2 -1.7939 -0.3714 0.6694 C.ar 1 ****1 0.0374 3 C3 -0.6222 -1.1290 0.5361 C.ar 1 ****1 -0.0401 4 C4 0.6139 -0.5024 0.3180 C.ar 1 ****1 0.0046 5 C5 0.6705 0.9087 0.2503 C.ar 1 ****1 0.0449 6 C6 -0.5147 1.6514 0.2997 C.ar 1 ****1 -0.0389 7 C7 1.8412 -1.3083 0.0788 C.2 1 ****1 -0.0108 8 C8 3.0225 -0.6628 0.1336 C.2 1 ****1 -0.0523 9 C9 3.1497 0.7970 0.4672 C.3 1 ****1 0.0589 10 N1 1.9379 1.5218 0.1242 N.am 1 ****1 -0.2614 11 C10 4.1932 1.5262 -0.3785 C.3 1 ****1 -0.0194 12 C11 3.7222 2.9769 -0.3317 C.3 1 ****1 0.0267 13 C12 2.2171 2.8431 -0.2368 C.2 1 ****1 0.2206 14 O1 1.4476 3.7647 -0.4538 O.2 1 ****1 -0.2752 15 C13 3.4733 0.9359 1.9690 C.3 1 ****1 -0.0395 16 C14 1.8979 -2.7486 -0.2523 C.ar 1 ****1 -0.0172 17 C15 2.0295 -3.7098 0.7574 C.ar 1 ****1 -0.0540 18 C16 2.1190 -5.0639 0.4300 C.ar 1 ****1 -0.0609 19 C17 2.0847 -5.4676 -0.9054 C.ar 1 ****1 -0.0588 20 C18 1.9567 -4.5205 -1.9287 C.ar 1 ****1 -0.0499 21 C19 1.8590 -3.1616 -1.5919 C.ar 1 ****1 -0.0511 22 C20 -3.1098 -1.0131 0.9489 C.2 1 ****1 0.2444 23 O2 -4.1531 -0.4749 0.6030 O.2 1 ****1 -0.2702 24 C21 1.9225 -4.9438 -3.3673 C.3 1 ****1 -0.0397 25 N2 -3.0582 -2.2074 1.6329 N.am 1 ****1 -0.3072 26 C22 -4.2550 -2.9428 1.9633 C.3 1 ****1 0.0372 27 C23 -3.9307 -4.4044 2.1287 C.ar 1 ****1 -0.0276 28 C24 -3.8933 -5.2452 1.0073 C.ar 1 ****1 -0.0218 29 C25 -3.5615 -6.5878 1.1542 C.ar 1 ****1 0.1237 30 C26 -3.2522 -7.1172 2.4010 C.ar 1 ****1 -0.0264 31 C27 -3.2724 -6.2880 3.5221 C.ar 1 ****1 -0.0587 32 C28 -3.6046 -4.9367 3.3865 C.ar 1 ****1 -0.0569 33 F1 -3.5368 -7.3829 0.0768 F 1 ****1 -0.2055 34 H -2.6102 1.5710 0.5441 H 1 ****1 0.0626 35 H -0.6693 -2.1580 0.5989 H 1 ****1 0.0632 36 H -0.4826 2.6760 0.1810 H 1 ****1 0.0636 37 H 3.8830 -1.1975 -0.0633 H 1 ****1 0.0599 38 H 4.2005 1.1567 -1.3827 H 1 ****1 0.0294 39 H 5.1925 1.3961 -0.0188 H 1 ****1 0.0294 40 H 4.0064 3.5024 -1.2194 H 1 ****1 0.0359 41 H 4.1481 3.5327 0.4773 H 1 ****1 0.0359 42 H 2.7324 0.4194 2.5427 H 1 ****1 0.0254 43 H 3.4758 1.9712 2.2390 H 1 ****1 0.0254 44 H 4.4362 0.5133 2.1669 H 1 ****1 0.0254 45 H 2.0604 -3.4164 1.7463 H 1 ****1 0.0624 46 H 2.2108 -5.7689 1.1781 H 1 ****1 0.0618 47 H 2.1540 -6.4701 -1.1401 H 1 ****1 0.0620 48 H 1.7573 -2.4575 -2.3395 H 1 ****1 0.0626 49 H 2.0089 -6.0086 -3.4280 H 1 ****1 0.0278 50 H 2.7367 -4.4894 -3.8923 H 1 ****1 0.0278 51 H 0.9975 -4.6353 -3.8080 H 1 ****1 0.0278 52 H -2.1830 -2.5684 1.9031 H 1 ****1 0.1493 53 H -4.9716 -2.8253 1.1775 H 1 ****1 0.0512 54 H -4.6576 -2.5659 2.8802 H 1 ****1 0.0512 55 H -4.1121 -4.8676 0.0721 H 1 ****1 0.0649 56 H -3.0096 -8.1157 2.4967 H 1 ****1 0.0646 57 H -3.0419 -6.6718 4.4519 H 1 ****1 0.0619 58 H -3.6103 -4.3254 4.2179 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 33 1 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 30 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000875 61 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0615 0.8558 1.0280 C.ar 1 ****1 -0.0478 2 C2 -2.1116 -0.5354 0.8730 C.ar 1 ****1 0.0374 3 C3 -0.9499 -1.2090 0.4746 C.ar 1 ****1 -0.0401 4 C4 0.2510 -0.5192 0.2502 C.ar 1 ****1 0.0046 5 C5 0.2959 0.8757 0.4473 C.ar 1 ****1 0.0449 6 C6 -0.8691 1.5575 0.8097 C.ar 1 ****1 -0.0389 7 C7 1.4403 -1.2431 -0.2727 C.2 1 ****1 -0.0108 8 C8 2.6220 -0.5978 -0.2250 C.2 1 ****1 -0.0523 9 C9 2.7801 0.7871 0.3422 C.3 1 ****1 0.0589 10 N1 1.5329 1.5299 0.2610 N.am 1 ****1 -0.2614 11 C10 3.7210 1.6670 -0.4809 C.3 1 ****1 -0.0194 12 C11 3.2368 3.0812 -0.1741 C.3 1 ****1 0.0267 13 C12 1.7528 2.8940 0.0585 C.2 1 ****1 0.2206 14 O1 0.9492 3.8107 0.0472 O.2 1 ****1 -0.2752 15 C13 3.2614 0.6891 1.8032 C.3 1 ****1 -0.0395 16 C14 1.4347 -2.5886 -0.8859 C.ar 1 ****1 -0.0172 17 C15 1.6590 -3.7327 -0.1121 C.ar 1 ****1 -0.0540 18 C16 1.6361 -4.9964 -0.7059 C.ar 1 ****1 -0.0609 19 C17 1.3925 -5.1252 -2.0744 C.ar 1 ****1 -0.0588 20 C18 1.1740 -3.9916 -2.8648 C.ar 1 ****1 -0.0499 21 C19 1.1878 -2.7261 -2.2600 C.ar 1 ****1 -0.0511 22 C20 -3.4096 -1.2423 1.1259 C.2 1 ****1 0.2444 23 O2 -4.4083 -0.6074 1.4488 O.2 1 ****1 -0.2702 24 C21 0.8699 -4.1266 -4.3281 C.3 1 ****1 -0.0397 25 N2 -3.4189 -2.6121 0.9834 N.am 1 ****1 -0.3072 26 C22 -4.6096 -3.3999 1.1969 C.3 1 ****1 0.0371 27 C23 -4.3097 -4.8579 0.9513 C.ar 1 ****1 -0.0301 28 C24 -4.4293 -5.4047 -0.3367 C.ar 1 ****1 -0.0542 29 C25 -4.0939 -6.7435 -0.5855 C.ar 1 ****1 -0.0501 30 C26 -3.6440 -7.5412 0.4725 C.ar 1 ****1 -0.0588 31 C27 -3.5095 -7.0051 1.7528 C.ar 1 ****1 -0.0612 32 C28 -3.8343 -5.6693 1.9905 C.ar 1 ****1 -0.0571 33 C29 -4.2739 -7.3382 -1.9514 C.3 1 ****1 -0.0397 34 H -2.9124 1.3693 1.3059 H 1 ****1 0.0626 35 H -0.9779 -2.2323 0.3437 H 1 ****1 0.0632 36 H -0.8506 2.5838 0.9172 H 1 ****1 0.0636 37 H 3.4583 -1.0759 -0.5951 H 1 ****1 0.0599 38 H 3.6335 1.4499 -1.5250 H 1 ****1 0.0294 39 H 4.7527 1.5162 -0.2406 H 1 ****1 0.0294 40 H 3.4163 3.7362 -1.0009 H 1 ****1 0.0359 41 H 3.7400 3.5262 0.6588 H 1 ****1 0.0359 42 H 2.5891 0.0697 2.3594 H 1 ****1 0.0254 43 H 3.2867 1.6670 2.2368 H 1 ****1 0.0254 44 H 4.2424 0.2625 1.8278 H 1 ****1 0.0254 45 H 1.8418 -3.6425 0.8995 H 1 ****1 0.0624 46 H 1.7997 -5.8377 -0.1312 H 1 ****1 0.0618 47 H 1.3736 -6.0625 -2.5058 H 1 ****1 0.0620 48 H 1.0142 -1.8856 -2.8331 H 1 ****1 0.0626 49 H 0.9053 -5.1593 -4.6058 H 1 ****1 0.0278 50 H 1.5942 -3.5798 -4.8948 H 1 ****1 0.0278 51 H -0.1066 -3.7371 -4.5269 H 1 ****1 0.0278 52 H -2.5855 -3.0694 0.7274 H 1 ****1 0.1493 53 H -5.3750 -3.0764 0.5228 H 1 ****1 0.0512 54 H -4.9405 -3.2729 2.2065 H 1 ****1 0.0512 55 H -4.7688 -4.8130 -1.1110 H 1 ****1 0.0623 56 H -3.4104 -8.5322 0.3043 H 1 ****1 0.0620 57 H -3.1690 -7.5977 2.5260 H 1 ****1 0.0618 58 H -3.7237 -5.2759 2.9381 H 1 ****1 0.0621 59 H -4.6213 -6.5837 -2.6259 H 1 ****1 0.0278 60 H -4.9906 -8.1313 -1.9035 H 1 ****1 0.0278 61 H -3.3381 -7.7236 -2.2988 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 33 1 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 30 56 1 61 31 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 33 61 1 @MOLECULE DC-LH-0000876 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6951 1.3759 -0.1276 C.ar 1 ****1 -0.0478 2 C2 -1.8763 0.0001 0.0399 C.ar 1 ****1 0.0374 3 C3 -0.7646 -0.8501 0.0479 C.ar 1 ****1 -0.0401 4 C4 0.5277 -0.3341 -0.0970 C.ar 1 ****1 0.0046 5 C5 0.7090 1.0658 -0.1636 C.ar 1 ****1 0.0449 6 C6 -0.4064 1.9063 -0.2327 C.ar 1 ****1 -0.0389 7 C7 1.6907 -1.2490 -0.2496 C.2 1 ****1 -0.0108 8 C8 2.9115 -0.7131 -0.0516 C.2 1 ****1 -0.0523 9 C9 3.1125 0.7205 0.3652 C.3 1 ****1 0.0589 10 N1 2.0311 1.5615 -0.1266 N.am 1 ****1 -0.2614 11 C10 4.3270 1.3873 -0.2804 C.3 1 ****1 -0.0194 12 C11 3.9723 2.8715 -0.2329 C.3 1 ****1 0.0267 13 C12 2.4635 2.8682 -0.3727 C.2 1 ****1 0.2206 14 O1 1.8132 3.8584 -0.6492 O.2 1 ****1 -0.2752 15 C13 3.2103 0.7818 1.9045 C.3 1 ****1 -0.0395 16 C14 1.6252 -2.6709 -0.6592 C.ar 1 ****1 -0.0172 17 C15 1.6242 -3.0093 -2.0187 C.ar 1 ****1 -0.0540 18 C16 1.5546 -4.3471 -2.4146 C.ar 1 ****1 -0.0609 19 C17 1.4888 -5.3587 -1.4566 C.ar 1 ****1 -0.0588 20 C18 1.4902 -5.0419 -0.0934 C.ar 1 ****1 -0.0499 21 C19 1.5612 -3.6943 0.2977 C.ar 1 ****1 -0.0511 22 C20 -3.2527 -0.5309 0.2415 C.2 1 ****1 0.2444 23 O2 -4.1352 0.1838 0.6942 O.2 1 ****1 -0.2702 24 C21 1.4604 -6.1286 0.9417 C.3 1 ****1 -0.0397 25 N2 -3.4481 -1.8473 -0.1245 N.am 1 ****1 -0.3072 26 C22 -4.7409 -2.4696 0.0041 C.3 1 ****1 0.0372 27 C23 -4.6995 -3.9122 -0.4311 C.ar 1 ****1 -0.0289 28 C24 -4.4609 -4.9295 0.5050 C.ar 1 ****1 -0.0387 29 C25 -4.4729 -6.2677 0.1086 C.ar 1 ****1 0.0413 30 C26 -4.6923 -6.6095 -1.2238 C.ar 1 ****1 -0.0434 31 C27 -4.8876 -5.6040 -2.1702 C.ar 1 ****1 -0.0601 32 C28 -4.8886 -4.2624 -1.7771 C.ar 1 ****1 -0.0570 33 Cl1 -4.2304 -7.5063 1.2787 Cl 1 ****1 -0.0835 34 H -2.5147 2.0013 -0.1738 H 1 ****1 0.0626 35 H -0.8993 -1.8669 0.1618 H 1 ****1 0.0632 36 H -0.2775 2.9220 -0.3618 H 1 ****1 0.0636 37 H 3.7424 -1.3091 -0.1913 H 1 ****1 0.0599 38 H 4.4566 1.0553 -1.2893 H 1 ****1 0.0294 39 H 5.2465 1.1583 0.2165 H 1 ****1 0.0294 40 H 4.4318 3.4023 -1.0404 H 1 ****1 0.0359 41 H 4.3113 3.3569 0.6583 H 1 ****1 0.0359 42 H 2.3519 0.3103 2.3355 H 1 ****1 0.0254 43 H 3.2514 1.8037 2.2189 H 1 ****1 0.0254 44 H 4.0954 0.2738 2.2262 H 1 ****1 0.0254 45 H 1.6753 -2.2654 -2.7322 H 1 ****1 0.0624 46 H 1.5518 -4.5875 -3.4182 H 1 ****1 0.0618 47 H 1.4389 -6.3455 -1.7544 H 1 ****1 0.0620 48 H 1.5663 -3.4545 1.3014 H 1 ****1 0.0626 49 H 1.4059 -7.0811 0.4574 H 1 ****1 0.0278 50 H 0.6044 -5.9988 1.5706 H 1 ****1 0.0278 51 H 2.3495 -6.0804 1.5351 H 1 ****1 0.0278 52 H -2.6922 -2.3691 -0.4789 H 1 ****1 0.1493 53 H -5.4441 -1.9415 -0.6055 H 1 ****1 0.0512 54 H -5.0316 -2.4352 1.0333 H 1 ****1 0.0512 55 H -4.2758 -4.6874 1.4910 H 1 ****1 0.0635 56 H -4.7102 -7.6012 -1.5089 H 1 ****1 0.0632 57 H -5.0317 -5.8505 -3.1619 H 1 ****1 0.0618 58 H -5.0296 -3.5229 -2.4829 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 29 30 ar 34 29 33 1 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 30 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000877 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0369 0.8631 0.4301 C.ar 1 ****1 -0.0478 2 C2 -2.0643 -0.5291 0.5530 C.ar 1 ****1 0.0374 3 C3 -0.8657 -1.2498 0.4751 C.ar 1 ****1 -0.0401 4 C4 0.3639 -0.5850 0.3197 C.ar 1 ****1 0.0046 5 C5 0.3870 0.8269 0.2766 C.ar 1 ****1 0.0449 6 C6 -0.8178 1.5360 0.3032 C.ar 1 ****1 -0.0389 7 C7 1.6184 -1.3545 0.0976 C.2 1 ****1 -0.0108 8 C8 2.7826 -0.6771 0.1602 C.2 1 ****1 -0.0523 9 C9 2.8703 0.7845 0.5065 C.3 1 ****1 0.0589 10 N1 1.6365 1.4793 0.1796 N.am 1 ****1 -0.2614 11 C10 3.8850 1.5607 -0.3347 C.3 1 ****1 -0.0194 12 C11 3.3739 2.9971 -0.2533 C.3 1 ****1 0.0267 13 C12 1.8784 2.8138 -0.1541 C.2 1 ****1 0.2206 14 O1 1.0789 3.7226 -0.3513 O.2 1 ****1 -0.2752 15 C13 3.1873 0.9157 2.0104 C.3 1 ****1 -0.0395 16 C14 1.7024 -2.7917 -0.2367 C.ar 1 ****1 -0.0172 17 C15 1.6314 -3.2004 -1.5736 C.ar 1 ****1 -0.0540 18 C16 1.7074 -4.5547 -1.9000 C.ar 1 ****1 -0.0609 19 C17 1.8571 -5.5094 -0.8939 C.ar 1 ****1 -0.0588 20 C18 1.9285 -5.1196 0.4490 C.ar 1 ****1 -0.0499 21 C19 1.8575 -3.7553 0.7699 C.ar 1 ****1 -0.0511 22 C20 -3.3781 -1.2201 0.7066 C.2 1 ****1 0.2444 23 O2 -4.3923 -0.7223 0.2328 O.2 1 ****1 -0.2702 24 C21 2.1504 -6.1418 1.5248 C.3 1 ****1 -0.0397 25 N2 -3.3674 -2.4073 1.4125 N.am 1 ****1 -0.3072 26 C22 -4.5913 -3.1278 1.7007 C.3 1 ****1 0.0385 27 C23 -4.3342 -4.6052 1.8830 C.ar 1 ****1 -0.0120 28 C24 -4.0501 -5.1779 3.1333 C.ar 1 ****1 0.0456 29 C25 -3.8234 -6.5539 3.2565 C.ar 1 ****1 -0.0431 30 C26 -3.8725 -7.3791 2.1348 C.ar 1 ****1 -0.0604 31 C27 -4.1431 -6.8283 0.8856 C.ar 1 ****1 -0.0614 32 C28 -4.3645 -5.4528 0.7583 C.ar 1 ****1 -0.0557 33 Cl1 -3.9644 -4.2307 4.5758 Cl 1 ****1 -0.0832 34 H -2.9203 1.3966 0.4329 H 1 ****1 0.0626 35 H -0.8851 -2.2800 0.5324 H 1 ****1 0.0632 36 H -0.8071 2.5652 0.2287 H 1 ****1 0.0636 37 H 3.6574 -1.1868 -0.0393 H 1 ****1 0.0599 38 H 3.8923 1.2121 -1.3463 H 1 ****1 0.0294 39 H 4.8911 1.4515 0.0126 H 1 ****1 0.0294 40 H 3.6372 3.5503 -1.1305 H 1 ****1 0.0359 41 H 3.7886 3.5490 0.5642 H 1 ****1 0.0359 42 H 2.4651 0.3653 2.5765 H 1 ****1 0.0254 43 H 3.1519 1.9469 2.2938 H 1 ****1 0.0254 44 H 4.1647 0.5259 2.2042 H 1 ****1 0.0254 45 H 1.5225 -2.4971 -2.3209 H 1 ****1 0.0624 46 H 1.6528 -4.8507 -2.8871 H 1 ****1 0.0618 47 H 1.9156 -6.5096 -1.1410 H 1 ****1 0.0620 48 H 1.9200 -3.4584 1.7563 H 1 ****1 0.0626 49 H 2.1749 -7.1187 1.0889 H 1 ****1 0.0278 50 H 1.3536 -6.0888 2.2370 H 1 ****1 0.0278 51 H 3.0810 -5.9468 2.0156 H 1 ****1 0.0278 52 H -2.5088 -2.7723 1.7270 H 1 ****1 0.1493 53 H -5.2745 -2.9914 0.8886 H 1 ****1 0.0512 54 H -5.0007 -2.7434 2.6115 H 1 ****1 0.0512 55 H -3.6188 -6.9593 4.1832 H 1 ****1 0.0632 56 H -3.7090 -8.3937 2.2298 H 1 ****1 0.0618 57 H -4.1805 -7.4354 0.0520 H 1 ****1 0.0618 58 H -4.5529 -5.0528 -0.1741 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000878 58 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2655 0.8155 0.9760 C.ar 1 ****1 -0.0478 2 C2 -2.3043 -0.5410 0.6463 C.ar 1 ****1 0.0374 3 C3 -1.1077 -1.2323 0.4103 C.ar 1 ****1 -0.0401 4 C4 0.1249 -0.5603 0.4103 C.ar 1 ****1 0.0046 5 C5 0.1400 0.8320 0.6563 C.ar 1 ****1 0.0449 6 C6 -1.0503 1.4993 0.9689 C.ar 1 ****1 -0.0389 7 C7 1.3755 -1.2846 0.0579 C.2 1 ****1 -0.0108 8 C8 2.5273 -0.5864 0.0964 C.2 1 ****1 -0.0523 9 C9 2.6357 0.8436 0.5481 C.3 1 ****1 0.0589 10 N1 1.3595 1.5288 0.5200 N.am 1 ****1 -0.2614 11 C10 3.4780 1.7140 -0.3847 C.3 1 ****1 -0.0194 12 C11 2.9640 3.1224 -0.1019 C.3 1 ****1 0.0267 13 C12 1.5056 2.8945 0.2353 C.2 1 ****1 0.2206 14 O1 0.6685 3.7729 0.2133 O.2 1 ****1 -0.2752 15 C13 3.2162 0.8541 1.9763 C.3 1 ****1 -0.0395 16 C14 1.4992 -2.7211 -0.2864 C.ar 1 ****1 -0.0172 17 C15 1.4319 -3.1475 -1.6174 C.ar 1 ****1 -0.0540 18 C16 1.5790 -4.5014 -1.9316 C.ar 1 ****1 -0.0609 19 C17 1.7947 -5.4397 -0.9210 C.ar 1 ****1 -0.0588 20 C18 1.8670 -5.0340 0.4157 C.ar 1 ****1 -0.0499 21 C19 1.7225 -3.6713 0.7239 C.ar 1 ****1 -0.0511 22 C20 -3.6363 -1.1970 0.5235 C.2 1 ****1 0.2444 23 O2 -4.6001 -0.7507 1.1337 O.2 1 ****1 -0.2702 24 C21 2.1273 -6.0321 1.5067 C.3 1 ****1 -0.0397 25 N2 -3.7086 -2.2784 -0.3289 N.am 1 ****1 -0.3071 26 C22 -4.9455 -2.9903 -0.5549 C.3 1 ****1 0.0399 27 C23 -5.7618 -2.4217 -1.6830 C.ar 1 ****1 0.0048 28 C24 -5.5799 -2.8652 -2.9954 C.ar 1 ****1 0.1281 29 C25 -6.3373 -2.3535 -4.0483 C.ar 1 ****1 -0.0261 30 C26 -7.2964 -1.3737 -3.7985 C.ar 1 ****1 -0.0590 31 C27 -7.4930 -0.9153 -2.4963 C.ar 1 ****1 -0.0613 32 C28 -6.7301 -1.4342 -1.4453 C.ar 1 ****1 -0.0543 33 F1 -4.6658 -3.8104 -3.2601 F 1 ****1 -0.2051 34 H -3.1356 1.3116 1.2248 H 1 ****1 0.0626 35 H -1.1333 -2.2488 0.2343 H 1 ****1 0.0632 36 H -1.0282 2.5058 1.1960 H 1 ****1 0.0636 37 H 3.3913 -1.0643 -0.2038 H 1 ****1 0.0599 38 H 3.3191 1.4454 -1.4082 H 1 ****1 0.0294 39 H 4.5303 1.6096 -0.2212 H 1 ****1 0.0294 40 H 3.0656 3.7486 -0.9636 H 1 ****1 0.0359 41 H 3.5035 3.6184 0.6777 H 1 ****1 0.0359 42 H 2.6125 0.2398 2.6112 H 1 ****1 0.0254 43 H 3.2230 1.8562 2.3512 H 1 ****1 0.0254 44 H 4.2160 0.4735 1.9577 H 1 ****1 0.0254 45 H 1.2730 -2.4595 -2.3701 H 1 ****1 0.0624 46 H 1.5279 -4.8088 -2.9155 H 1 ****1 0.0618 47 H 1.9014 -6.4376 -1.1611 H 1 ****1 0.0620 48 H 1.7812 -3.3635 1.7072 H 1 ****1 0.0626 49 H 2.2073 -7.0112 1.0827 H 1 ****1 0.0278 50 H 1.3197 -6.0123 2.2084 H 1 ****1 0.0278 51 H 3.0403 -5.7842 2.0066 H 1 ****1 0.0278 52 H -2.8943 -2.5738 -0.7968 H 1 ****1 0.1493 53 H -5.5293 -2.9496 0.3408 H 1 ****1 0.0513 54 H -4.6890 -3.9937 -0.8238 H 1 ****1 0.0513 55 H -6.1882 -2.6992 -5.0092 H 1 ****1 0.0646 56 H -7.8585 -0.9891 -4.5738 H 1 ****1 0.0618 57 H -8.2036 -0.1911 -2.3076 H 1 ****1 0.0618 58 H -6.8807 -1.0872 -0.4851 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 28 ar 32 28 29 ar 33 28 33 1 34 29 30 ar 35 30 31 ar 36 31 32 ar 37 32 27 ar 38 1 34 1 39 3 35 1 40 6 36 1 41 8 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 12 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 21 48 1 53 24 49 1 54 24 50 1 55 24 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 29 55 1 60 30 56 1 61 31 57 1 62 32 58 1 @MOLECULE DC-LH-0000879 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1917 0.8429 0.4828 C.ar 1 ****1 -0.0478 2 C2 -2.1367 -0.5504 0.5546 C.ar 1 ****1 0.0374 3 C3 -0.8943 -1.1974 0.4899 C.ar 1 ****1 -0.0401 4 C4 0.2914 -0.4577 0.3320 C.ar 1 ****1 0.0046 5 C5 0.2277 0.9568 0.3214 C.ar 1 ****1 0.0449 6 C6 -1.0183 1.5903 0.3729 C.ar 1 ****1 -0.0389 7 C7 1.5836 -1.1511 0.0631 C.2 1 ****1 -0.0108 8 C8 2.7026 -0.3991 0.1078 C.2 1 ****1 -0.0523 9 C9 2.7157 1.0574 0.4900 C.3 1 ****1 0.0589 10 N1 1.4332 1.6886 0.2259 N.am 1 ****1 -0.2614 11 C10 3.6506 1.9112 -0.3690 C.3 1 ****1 -0.0194 12 C11 3.0665 3.3144 -0.2274 C.3 1 ****1 0.0267 13 C12 1.5815 3.0509 -0.0715 C.2 1 ****1 0.2206 14 O1 0.7341 3.9104 -0.2087 O.2 1 ****1 -0.2752 15 C13 3.0977 1.1741 1.9806 C.3 1 ****1 -0.0395 16 C14 1.7502 -2.5746 -0.3248 C.ar 1 ****1 -0.0172 17 C15 1.6716 -2.9488 -1.6733 C.ar 1 ****1 -0.0540 18 C16 1.8453 -4.2832 -2.0514 C.ar 1 ****1 -0.0609 19 C17 2.1123 -5.2555 -1.0885 C.ar 1 ****1 -0.0588 20 C18 2.1994 -4.9047 0.2635 C.ar 1 ****1 -0.0499 21 C19 2.0162 -3.5614 0.6377 C.ar 1 ****1 -0.0511 22 C20 -3.4251 -1.2880 0.6852 C.2 1 ****1 0.2445 23 O2 -4.4049 -0.7444 1.1799 O.2 1 ****1 -0.2702 24 C21 2.5727 -5.9409 1.2845 C.3 1 ****1 -0.0397 25 N2 -3.4505 -2.5677 0.1916 N.am 1 ****1 -0.3008 26 C22 -4.6741 -3.3595 0.1533 C.3 1 ****1 0.1093 27 C23 -4.7366 -4.2502 -1.0851 C.2 1 ****1 0.3242 28 C24 -3.5824 -4.8970 -3.0271 C.3 1 ****1 0.0817 29 O3 -3.6413 -4.0545 -1.8787 O.3 1 ****1 -0.4668 30 O4 -5.6391 -5.0449 -1.3194 O.2 1 ****1 -0.2491 31 H -3.1050 1.3226 0.5111 H 1 ****1 0.0626 32 H -0.8496 -2.2262 0.5588 H 1 ****1 0.0632 33 H -1.0704 2.6201 0.3292 H 1 ****1 0.0636 34 H 3.6003 -0.8473 -0.1334 H 1 ****1 0.0599 35 H 3.6349 1.5898 -1.3895 H 1 ****1 0.0294 36 H 4.6746 1.8493 -0.0650 H 1 ****1 0.0294 37 H 3.2634 3.9029 -1.0991 H 1 ****1 0.0359 38 H 3.4852 3.8653 0.5888 H 1 ****1 0.0359 39 H 2.4352 0.5721 2.5667 H 1 ****1 0.0254 40 H 3.0193 2.1954 2.2900 H 1 ****1 0.0254 41 H 4.1034 0.8358 2.1186 H 1 ****1 0.0254 42 H 1.4838 -2.2332 -2.3928 H 1 ****1 0.0624 43 H 1.7757 -4.5494 -3.0460 H 1 ****1 0.0618 44 H 2.2463 -6.2381 -1.3740 H 1 ****1 0.0620 45 H 2.0781 -3.2975 1.6334 H 1 ****1 0.0626 46 H 2.6653 -6.8943 0.8077 H 1 ****1 0.0278 47 H 1.8131 -5.9905 2.0365 H 1 ****1 0.0278 48 H 3.5055 -5.6762 1.7368 H 1 ****1 0.0278 49 H -2.6157 -2.9642 -0.1477 H 1 ****1 0.1496 50 H -5.5146 -2.6974 0.1462 H 1 ****1 0.0577 51 H -4.6879 -3.9908 1.0171 H 1 ****1 0.0577 52 H -2.6976 -4.6759 -3.5867 H 1 ****1 0.0661 53 H -4.4434 -4.7264 -3.6392 H 1 ****1 0.0661 54 H -3.5621 -5.9210 -2.7176 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 27 30 2 32 28 29 1 33 29 27 1 34 1 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 15 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 21 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0000880 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2833 0.9487 0.6010 C.ar 1 ****1 -0.0478 2 C2 -2.3242 -0.4386 0.4414 C.ar 1 ****1 0.0374 3 C3 -1.1267 -1.1526 0.2590 C.ar 1 ****1 -0.0401 4 C4 0.1101 -0.4845 0.1825 C.ar 1 ****1 0.0046 5 C5 0.1270 0.9256 0.3093 C.ar 1 ****1 0.0449 6 C6 -1.0669 1.6251 0.5195 C.ar 1 ****1 -0.0389 7 C7 1.3759 -1.2216 -0.1066 C.2 1 ****1 -0.0108 8 C8 2.5306 -0.5301 -0.0007 C.2 1 ****1 -0.0523 9 C9 2.6157 0.9116 0.4212 C.3 1 ****1 0.0589 10 N1 1.3606 1.6037 0.2046 N.am 1 ****1 -0.2614 11 C10 3.5759 1.7453 -0.4297 C.3 1 ****1 -0.0194 12 C11 3.0486 3.1679 -0.2593 C.3 1 ****1 0.0267 13 C12 1.5592 2.9587 -0.0880 C.2 1 ****1 0.2206 14 O1 0.7395 3.8501 -0.2145 O.2 1 ****1 -0.2752 15 C13 3.0150 0.9765 1.9101 C.3 1 ****1 -0.0395 16 C14 1.5126 -2.6570 -0.4579 C.ar 1 ****1 -0.0172 17 C15 1.6026 -3.6199 0.5557 C.ar 1 ****1 -0.0540 18 C16 1.7648 -4.9709 0.2386 C.ar 1 ****1 -0.0609 19 C17 1.8477 -5.3742 -1.0937 C.ar 1 ****1 -0.0588 20 C18 1.7790 -4.4290 -2.1232 C.ar 1 ****1 -0.0499 21 C19 1.6057 -3.0715 -1.7969 C.ar 1 ****1 -0.0511 22 C20 -3.6216 -1.1765 0.4814 C.2 1 ****1 0.2442 23 O2 -3.6524 -2.3514 0.8292 O.2 1 ****1 -0.2702 24 C21 1.8696 -4.8637 -3.5579 C.3 1 ****1 -0.0397 25 N2 -4.7401 -0.4652 0.0985 N.am 1 ****1 -0.3092 26 C22 -6.0633 -1.0681 0.0338 C.3 1 ****1 0.0353 27 C23 -7.1570 -0.0159 0.2313 C.3 1 ****1 0.0628 28 C24 -8.0512 1.9705 -0.6877 C.3 1 ****1 0.0365 29 O3 -7.0506 0.9669 -0.8067 O.3 1 ****1 -0.3814 30 H -3.1541 1.4731 0.7794 H 1 ****1 0.0626 31 H -1.1549 -2.1812 0.1801 H 1 ****1 0.0632 32 H -1.0467 2.6525 0.6151 H 1 ****1 0.0636 33 H 3.4104 -1.0214 -0.2233 H 1 ****1 0.0599 34 H 3.5401 1.4433 -1.4556 H 1 ****1 0.0294 35 H 4.5987 1.6388 -0.1340 H 1 ****1 0.0294 36 H 3.2569 3.7619 -1.1246 H 1 ****1 0.0359 37 H 3.4987 3.6900 0.5591 H 1 ****1 0.0359 38 H 2.3332 0.3885 2.4883 H 1 ****1 0.0254 39 H 2.9820 1.9925 2.2443 H 1 ****1 0.0254 40 H 4.0069 0.5936 2.0304 H 1 ****1 0.0254 41 H 1.5486 -3.3290 1.5444 H 1 ****1 0.0624 42 H 1.8234 -5.6727 0.9930 H 1 ****1 0.0618 43 H 1.9603 -6.3744 -1.3215 H 1 ****1 0.0620 44 H 1.5461 -2.3704 -2.5518 H 1 ****1 0.0626 45 H 1.9995 -5.9249 -3.6015 H 1 ****1 0.0278 46 H 2.7039 -4.3828 -4.0243 H 1 ****1 0.0278 47 H 0.9699 -4.5932 -4.0700 H 1 ****1 0.0278 48 H -4.6395 0.4848 -0.1396 H 1 ****1 0.1491 49 H -6.1479 -1.8089 0.8012 H 1 ****1 0.0485 50 H -6.1883 -1.5119 -0.9318 H 1 ****1 0.0485 51 H -7.0347 0.4543 1.1847 H 1 ****1 0.0575 52 H -8.1192 -0.4821 0.1911 H 1 ****1 0.0575 53 H -7.9379 2.6825 -1.4783 H 1 ****1 0.0523 54 H -7.9495 2.4655 0.2555 H 1 ****1 0.0523 55 H -9.0190 1.5185 -0.7507 H 1 ****1 0.0523 @BOND 1 1 2 ar 2 2 3 ar 3 2 22 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 7 16 1 11 8 9 1 12 9 10 1 13 9 11 1 14 9 15 1 15 10 5 1 16 11 12 1 17 12 13 1 18 13 10 am 19 13 14 2 20 16 17 ar 21 17 18 ar 22 18 19 ar 23 19 20 ar 24 20 21 ar 25 20 24 1 26 21 16 ar 27 22 23 2 28 22 25 am 29 26 25 1 30 26 27 1 31 28 29 1 32 29 27 1 33 1 30 1 34 3 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 18 42 1 46 19 43 1 47 21 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE DC-LH-0000881 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8063 3.1789 0.5666 C.ar 1 ****1 -0.0599 2 C2 -0.1758 3.1246 1.5486 C.ar 1 ****1 -0.0605 3 C3 -0.6319 1.8853 1.9838 C.ar 1 ****1 -0.0445 4 C4 -0.1004 0.7021 1.4537 C.ar 1 ****1 0.0459 5 C5 0.9187 0.7370 0.4888 C.ar 1 ****1 0.0502 6 C6 1.3471 1.9968 0.0346 C.ar 1 ****1 -0.0392 7 C7 -0.6198 -0.5164 2.0414 C.1 1 ****1 -0.0678 8 C8 -1.1212 -1.4016 2.6522 C.1 1 ****1 -0.1138 9 N1 1.4999 -0.4703 -0.0052 N.am 1 ****1 -0.2684 10 C9 2.8622 -0.6394 -0.2194 C.2 1 ****1 0.3042 11 N2 3.1717 -1.9445 -0.5650 N.am 1 ****1 -0.2950 12 O1 3.7176 0.2279 -0.0819 O.2 1 ****1 -0.2525 13 C10 4.5186 -2.3311 -0.9633 C.3 1 ****1 0.0383 14 C11 4.7781 -3.8126 -0.7741 C.ar 1 ****1 -0.0303 15 C12 4.4955 -4.7353 -1.7948 C.ar 1 ****1 -0.0571 16 C13 4.7292 -6.1041 -1.6119 C.ar 1 ****1 -0.0615 17 C14 5.2487 -6.5717 -0.4072 C.ar 1 ****1 -0.0617 18 C15 5.5458 -5.6689 0.6111 C.ar 1 ****1 -0.0615 19 C16 5.3126 -4.2998 0.4297 C.ar 1 ****1 -0.0571 20 H 1.1406 4.0939 0.2261 H 1 ****1 0.0618 21 H -0.5618 3.9936 1.9498 H 1 ****1 0.0618 22 H -1.3691 1.8364 2.7044 H 1 ****1 0.0630 23 H 2.0693 2.0537 -0.7004 H 1 ****1 0.0636 24 H -1.5411 -2.1432 3.1638 H 1 ****1 0.1232 25 H 0.9012 -1.2258 -0.2054 H 1 ****1 0.1564 26 H 2.4636 -2.6281 -0.5407 H 1 ****1 0.1506 27 H 5.2219 -1.7815 -0.3732 H 1 ****1 0.0512 28 H 4.6241 -2.1134 -2.0056 H 1 ****1 0.0512 29 H 4.1104 -4.4000 -2.6917 H 1 ****1 0.0621 30 H 4.5159 -6.7684 -2.3723 H 1 ****1 0.0618 31 H 5.4126 -7.5813 -0.2697 H 1 ****1 0.0618 32 H 5.9390 -6.0100 1.5022 H 1 ****1 0.0618 33 H 5.5366 -3.6401 1.1910 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 14 ar 21 1 20 1 22 2 21 1 23 3 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 13 27 1 29 13 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 @MOLECULE DC-LH-0000882 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9977 -0.3537 -2.8124 C.ar 1 ****1 -0.0555 2 C2 1.5529 0.8146 -2.3010 C.ar 1 ****1 -0.0608 3 C3 1.1895 1.2793 -1.0326 C.ar 1 ****1 -0.0481 4 C4 0.2530 0.5535 -0.2695 C.ar 1 ****1 0.0517 5 C5 -0.2554 -0.6456 -0.7790 C.ar 1 ****1 0.2180 6 C6 0.0913 -1.1053 -2.0612 C.ar 1 ****1 0.0103 7 C7 -0.3571 0.7694 0.9916 C.2 1 ****1 0.0153 8 C8 -1.2302 -0.2692 1.2143 C.2 1 ****1 0.1759 9 N1 -1.1380 -1.1721 0.1627 N.am 1 ****1 -0.0852 10 C9 -1.8207 -2.4069 0.0552 C.2 1 ****1 0.4865 11 O1 -1.2990 -3.3730 -0.4688 O.2 1 ****1 -0.1977 12 N2 -3.1107 -2.2977 0.5373 N.am 1 ****1 -0.2519 13 C10 -4.0348 -3.4027 0.4215 C.3 1 ****1 0.0426 14 C11 -5.4213 -3.0158 0.8790 C.ar 1 ****1 -0.0301 15 C12 -6.3510 -2.4895 -0.0317 C.ar 1 ****1 -0.0571 16 C13 -7.6431 -2.1511 0.3829 C.ar 1 ****1 -0.0615 17 C14 -8.0191 -2.3220 1.7134 C.ar 1 ****1 -0.0617 18 C15 -7.1001 -2.8228 2.6323 C.ar 1 ****1 -0.0615 19 C16 -5.8079 -3.1631 2.2200 C.ar 1 ****1 -0.0571 20 H 1.2590 -0.6693 -3.7595 H 1 ****1 0.0620 21 H 2.2389 1.3433 -2.8622 H 1 ****1 0.0618 22 H 1.6040 2.1472 -0.6585 H 1 ****1 0.0626 23 H -0.3137 -1.9765 -2.4382 H 1 ****1 0.0683 24 H -0.1783 1.5625 1.6274 H 1 ****1 0.0685 25 H -1.8536 -0.3629 2.0313 H 1 ****1 0.1376 26 H -3.4031 -1.4598 0.9634 H 1 ****1 0.1551 27 H -3.6837 -4.2140 1.0243 H 1 ****1 0.0514 28 H -4.0889 -3.6883 -0.6082 H 1 ****1 0.0514 29 H -6.0782 -2.3508 -1.0173 H 1 ****1 0.0621 30 H -8.3199 -1.7737 -0.2987 H 1 ****1 0.0618 31 H -8.9750 -2.0786 2.0169 H 1 ****1 0.0618 32 H -7.3735 -2.9429 3.6201 H 1 ****1 0.0618 33 H -5.1313 -3.5265 2.9093 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000883 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.5575 0.7201 -0.6035 C.ar 1 ****1 -0.0599 2 C2 7.5226 1.4671 -1.7794 C.ar 1 ****1 -0.0605 3 C3 6.6286 1.1269 -2.7940 C.ar 1 ****1 -0.0445 4 C4 5.7623 0.0411 -2.6387 C.ar 1 ****1 0.0459 5 C5 5.7906 -0.7100 -1.4506 C.ar 1 ****1 0.0502 6 C6 6.6949 -0.3662 -0.4372 C.ar 1 ****1 -0.0392 7 C7 4.7803 -0.1713 -3.6724 C.1 1 ****1 -0.0678 8 C8 3.9527 -0.2342 -4.5291 C.1 1 ****1 -0.1138 9 N1 4.9308 -1.8212 -1.2951 N.am 1 ****1 -0.2684 10 C9 4.1290 -1.9872 -0.1817 C.2 1 ****1 0.3039 11 N2 3.3369 -3.1058 -0.3241 N.am 1 ****1 -0.2991 12 O1 4.0678 -1.2400 0.7854 O.2 1 ****1 -0.2525 13 C10 2.3869 -3.4917 0.7013 C.3 1 ****1 0.0131 14 C11 1.6477 -4.7822 0.3690 C.3 1 ****1 -0.0373 15 C12 2.5956 -5.9845 0.3069 C.3 1 ****1 -0.0516 16 C13 1.8766 -7.2923 -0.0214 C.3 1 ****1 -0.0530 17 C14 1.1705 -7.2510 -1.3808 C.3 1 ****1 -0.0531 18 C15 0.4706 -8.5642 -1.7445 C.3 1 ****1 -0.0533 19 C16 -0.6288 -8.9361 -0.7458 C.3 1 ****1 -0.0559 20 C17 -1.3502 -10.2240 -1.1052 C.3 1 ****1 -0.0653 21 H 8.2217 0.9699 0.1459 H 1 ****1 0.0618 22 H 8.1580 2.2714 -1.8992 H 1 ****1 0.0618 23 H 6.6064 1.6802 -3.6649 H 1 ****1 0.0630 24 H 6.7240 -0.9172 0.4349 H 1 ****1 0.0636 25 H 3.2630 -0.2866 -5.2430 H 1 ****1 0.1232 26 H 4.9020 -2.5017 -2.0060 H 1 ****1 0.1564 27 H 3.4175 -3.6537 -1.1381 H 1 ****1 0.1502 28 H 1.6690 -2.7065 0.8146 H 1 ****1 0.0462 29 H 2.9381 -3.6603 1.6028 H 1 ****1 0.0462 30 H 1.1675 -4.6710 -0.5807 H 1 ****1 0.0280 31 H 0.9328 -4.9636 1.1442 H 1 ****1 0.0280 32 H 3.0773 -6.0888 1.2566 H 1 ****1 0.0266 33 H 3.2987 -5.7988 -0.4780 H 1 ****1 0.0266 34 H 1.1472 -7.4824 0.7381 H 1 ****1 0.0265 35 H 2.6142 -8.0663 -0.0626 H 1 ****1 0.0265 36 H 1.8986 -7.0350 -2.1345 H 1 ****1 0.0265 37 H 0.4139 -6.4967 -1.3203 H 1 ****1 0.0265 38 H 1.1986 -9.3481 -1.7617 H 1 ****1 0.0265 39 H 0.0110 -8.4344 -2.7020 H 1 ****1 0.0265 40 H -1.3450 -8.1416 -0.7162 H 1 ****1 0.0263 41 H -0.1592 -9.0879 0.2036 H 1 ****1 0.0263 42 H -1.8338 -10.1094 -2.0528 H 1 ****1 0.0230 43 H -2.0815 -10.4443 -0.3559 H 1 ****1 0.0230 44 H -0.6433 -11.0254 -1.1602 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 19 1 20 19 20 1 21 1 21 1 22 2 22 1 23 3 23 1 24 6 24 1 25 8 25 1 26 9 26 1 27 11 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 20 42 1 43 20 43 1 44 20 44 1 @MOLECULE DC-LH-0000884 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.0467 2.3433 -1.4187 C.ar 1 ****1 -0.0555 2 C2 -4.4100 3.3125 -0.6505 C.ar 1 ****1 -0.0608 3 C3 -3.3540 2.9657 0.1984 C.ar 1 ****1 -0.0481 4 C4 -2.9426 1.6206 0.2825 C.ar 1 ****1 0.0517 5 C5 -3.5646 0.6671 -0.5292 C.ar 1 ****1 0.2180 6 C6 -4.6300 1.0094 -1.3816 C.ar 1 ****1 0.0103 7 C7 -1.9778 0.9429 1.0698 C.2 1 ****1 0.0153 8 C8 -2.0525 -0.3943 0.7599 C.2 1 ****1 0.1759 9 N1 -2.9787 -0.5689 -0.2583 N.am 1 ****1 -0.0852 10 C9 -3.2787 -1.7826 -0.9129 C.2 1 ****1 0.4862 11 O1 -3.4882 -1.8089 -2.1081 O.2 1 ****1 -0.1977 12 N2 -3.3580 -2.8323 -0.0164 N.am 1 ****1 -0.2560 13 C10 -3.7923 -4.1413 -0.4615 C.3 1 ****1 0.0174 14 C11 -5.3159 -4.2725 -0.4725 C.3 1 ****1 -0.0372 15 C12 -7.2806 -5.7698 -1.0080 C.3 1 ****1 -0.0530 16 C13 -5.7565 -5.6460 -0.9895 C.3 1 ****1 -0.0516 17 C14 -7.7328 -7.1364 -1.5334 C.3 1 ****1 -0.0531 18 C15 -9.2584 -7.2845 -1.5767 C.3 1 ****1 -0.0533 19 C16 -9.9467 -7.1386 -0.2166 C.3 1 ****1 -0.0559 20 C17 -9.4817 -8.1682 0.8026 C.3 1 ****1 -0.0653 21 H -5.8377 2.6126 -2.0243 H 1 ****1 0.0620 22 H -4.7193 4.2954 -0.7074 H 1 ****1 0.0618 23 H -2.8793 3.6901 0.7594 H 1 ****1 0.0626 24 H -5.0921 0.2942 -1.9646 H 1 ****1 0.0683 25 H -1.3355 1.3753 1.7521 H 1 ****1 0.0685 26 H -1.5082 -1.1460 1.2113 H 1 ****1 0.1376 27 H -3.1186 -2.6899 0.9279 H 1 ****1 0.1548 28 H -3.3876 -4.8809 0.1974 H 1 ****1 0.0464 29 H -3.4438 -4.2794 -1.4637 H 1 ****1 0.0464 30 H -5.7258 -3.5143 -1.1065 H 1 ****1 0.0280 31 H -5.6701 -4.1617 0.5311 H 1 ****1 0.0280 32 H -7.6828 -5.0053 -1.6394 H 1 ****1 0.0265 33 H -7.6356 -5.6647 -0.0041 H 1 ****1 0.0265 34 H -5.3837 -5.7803 -1.9834 H 1 ****1 0.0266 35 H -5.3646 -6.3953 -0.3338 H 1 ****1 0.0266 36 H -7.3340 -7.8966 -0.8947 H 1 ****1 0.0265 37 H -7.3727 -7.2297 -2.5366 H 1 ****1 0.0265 38 H -9.4897 -8.2537 -1.9666 H 1 ****1 0.0265 39 H -9.6252 -6.4893 -2.1916 H 1 ****1 0.0265 40 H -11.0018 -7.2497 -0.3555 H 1 ****1 0.0263 41 H -9.6920 -6.1729 0.1673 H 1 ****1 0.0263 42 H -9.7203 -9.1505 0.4517 H 1 ****1 0.0230 43 H -9.9743 -7.9936 1.7363 H 1 ****1 0.0230 44 H -8.4234 -8.0847 0.9366 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 1 16 15 16 1 17 15 17 1 18 16 14 1 19 17 18 1 20 18 19 1 21 19 20 1 22 1 21 1 23 2 22 1 24 3 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 12 27 1 29 13 28 1 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 16 35 1 37 17 36 1 38 17 37 1 39 18 38 1 40 18 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 20 43 1 45 20 44 1 @MOLECULE DC-LH-0000885 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2200 -0.4655 -0.3375 C.ar 1 ****1 -0.0555 2 C2 2.1631 0.9234 -0.3581 C.ar 1 ****1 -0.0608 3 C3 0.9314 1.5837 -0.3267 C.ar 1 ****1 -0.0481 4 C4 -0.2618 0.8353 -0.2916 C.ar 1 ****1 0.0517 5 C5 -0.1902 -0.5629 -0.2963 C.ar 1 ****1 0.2180 6 C6 1.0509 -1.2309 -0.2929 C.ar 1 ****1 0.0103 7 C7 -1.6324 1.1951 -0.2438 C.2 1 ****1 0.0153 8 C8 -2.3631 0.0346 -0.1905 C.2 1 ****1 0.1759 9 N1 -1.5016 -1.0472 -0.2446 N.am 1 ****1 -0.0852 10 C9 -1.9301 -2.3875 -0.2574 C.2 1 ****1 0.4865 11 O1 -2.8872 -2.7343 0.4292 O.2 1 ****1 -0.1977 12 N2 -1.2474 -3.1255 -1.1863 N.am 1 ****1 -0.2525 13 C10 -1.6353 -4.4775 -1.4885 C.3 1 ****1 0.0354 14 C11 -0.7815 -5.0336 -2.5907 C.2 1 ****1 -0.0740 15 C12 0.4880 -4.7143 -2.8867 C.2 1 ****1 -0.1012 16 H 3.1374 -0.9379 -0.3554 H 1 ****1 0.0620 17 H 3.0369 1.4711 -0.3969 H 1 ****1 0.0618 18 H 0.8962 2.6151 -0.3291 H 1 ****1 0.0626 19 H 1.0956 -2.2613 -0.2582 H 1 ****1 0.0683 20 H -2.0116 2.1549 -0.2483 H 1 ****1 0.0685 21 H -3.3912 -0.0223 -0.1211 H 1 ****1 0.1376 22 H -0.4795 -2.7251 -1.6545 H 1 ****1 0.1551 23 H -2.6600 -4.4898 -1.7961 H 1 ****1 0.0508 24 H -1.5066 -5.0791 -0.6130 H 1 ****1 0.0508 25 H -1.2233 -5.7461 -3.1924 H 1 ****1 0.0582 26 H 0.9874 -4.0085 -2.3233 H 1 ****1 0.0532 27 H 0.9648 -5.1746 -3.6778 H 1 ****1 0.0532 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 1 16 14 15 2 17 1 16 1 18 2 17 1 19 3 18 1 20 6 19 1 21 7 20 1 22 8 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 15 27 1 @MOLECULE DC-LH-0000886 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6393 -0.9513 3.2822 C.ar 1 ****1 -0.0599 2 C2 -1.7010 -1.6335 2.6912 C.ar 1 ****1 -0.0605 3 C3 -1.6365 -1.9906 1.3430 C.ar 1 ****1 -0.0445 4 C4 -0.5050 -1.6758 0.5812 C.ar 1 ****1 0.0459 5 C5 0.5905 -1.0415 1.1926 C.ar 1 ****1 0.0502 6 C6 0.5072 -0.6634 2.5384 C.ar 1 ****1 -0.0392 7 C7 -0.4668 -2.0848 -0.7961 C.1 1 ****1 -0.0678 8 C8 -0.4126 -2.4311 -1.9415 C.1 1 ****1 -0.1138 9 N1 1.7768 -0.7873 0.4580 N.am 1 ****1 -0.2684 10 C9 2.9956 -1.2751 0.8974 C.2 1 ****1 0.3041 11 N2 3.9873 -0.9920 -0.0180 N.am 1 ****1 -0.2956 12 O1 3.1865 -1.9245 1.9170 O.2 1 ****1 -0.2525 13 C10 5.3293 -1.4686 0.2141 C.3 1 ****1 0.0311 14 C11 6.1797 -1.0054 -0.9264 C.2 1 ****1 -0.0741 15 C12 7.2745 -0.2412 -0.8122 C.2 1 ****1 -0.1012 16 H -0.7002 -0.6586 4.2699 H 1 ****1 0.0618 17 H -2.5345 -1.8747 3.2499 H 1 ****1 0.0618 18 H -2.4272 -2.4892 0.9057 H 1 ****1 0.0630 19 H 1.2970 -0.1697 2.9828 H 1 ****1 0.0636 20 H -0.3677 -2.7184 -2.8920 H 1 ****1 0.1232 21 H 1.7332 -0.2593 -0.3718 H 1 ****1 0.1564 22 H 3.7809 -0.4676 -0.8253 H 1 ****1 0.1506 23 H 5.3334 -2.5376 0.2612 H 1 ****1 0.0506 24 H 5.7066 -1.0900 1.1411 H 1 ****1 0.0506 25 H 5.9011 -1.2975 -1.8762 H 1 ****1 0.0582 26 H 7.5892 0.0737 0.1188 H 1 ****1 0.0532 27 H 7.8030 0.0324 -1.6554 H 1 ****1 0.0532 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 1 15 14 15 2 16 1 16 1 17 2 17 1 18 3 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 15 26 1 27 15 27 1 @MOLECULE DC-LH-0000887 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 5.7533 -1.8288 4.0883 C.ar 1 ****1 -0.0599 2 C2 6.1848 -0.5757 4.5171 C.ar 1 ****1 -0.0605 3 C3 6.0431 0.5340 3.6824 C.ar 1 ****1 -0.0445 4 C4 5.4635 0.3980 2.4152 C.ar 1 ****1 0.0459 5 C5 4.9908 -0.8584 1.9989 C.ar 1 ****1 0.0502 6 C6 5.1545 -1.9697 2.8354 C.ar 1 ****1 -0.0392 7 C7 5.2831 1.5811 1.6176 C.1 1 ****1 -0.0678 8 C8 5.1036 2.5736 0.9734 C.1 1 ****1 -0.1138 9 N1 4.3532 -1.0052 0.7434 N.am 1 ****1 -0.2684 10 C9 3.1255 -1.6313 0.6270 C.2 1 ****1 0.3041 11 N2 2.7052 -1.6116 -0.6846 N.am 1 ****1 -0.2963 12 O1 2.4655 -2.1045 1.5415 O.2 1 ****1 -0.2525 13 C10 1.3921 -2.1182 -1.0768 C.3 1 ****1 0.0246 14 C11 1.4297 -2.6323 -2.5204 C.3 1 ****1 -0.0345 15 C12 0.3053 -1.0389 -0.9337 C.3 1 ****1 -0.0345 16 C13 0.4874 0.1035 -1.9350 C.3 1 ****1 -0.0514 17 C14 0.5539 -0.4132 -3.3699 C.3 1 ****1 -0.0529 18 C15 1.6073 -1.5044 -3.5376 C.3 1 ****1 -0.0514 19 H 5.8762 -2.6530 4.6971 H 1 ****1 0.0618 20 H 6.6092 -0.4679 5.4516 H 1 ****1 0.0618 21 H 6.3675 1.4604 4.0012 H 1 ****1 0.0630 22 H 4.8304 -2.8985 2.5234 H 1 ****1 0.0636 23 H 4.9545 3.3979 0.4383 H 1 ****1 0.1232 24 H 4.7932 -0.6540 -0.0642 H 1 ****1 0.1564 25 H 3.3046 -1.2469 -1.3751 H 1 ****1 0.1505 26 H 1.1465 -2.9259 -0.4195 H 1 ****1 0.0499 27 H 0.5113 -3.1406 -2.7280 H 1 ****1 0.0283 28 H 2.2705 -3.2880 -2.6109 H 1 ****1 0.0283 29 H 0.3469 -0.6378 0.0574 H 1 ****1 0.0283 30 H -0.6409 -1.4986 -1.1294 H 1 ****1 0.0283 31 H 1.3963 0.6213 -1.7098 H 1 ****1 0.0266 32 H -0.3552 0.7579 -1.8534 H 1 ****1 0.0266 33 H 0.7950 0.4021 -4.0196 H 1 ****1 0.0265 34 H -0.3991 -0.8343 -3.6134 H 1 ****1 0.0265 35 H 2.5771 -1.0714 -3.4078 H 1 ****1 0.0266 36 H 1.4981 -1.9218 -4.5168 H 1 ****1 0.0266 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 1 15 13 15 1 16 15 16 1 17 16 17 1 18 17 18 1 19 18 14 1 20 1 19 1 21 2 20 1 22 3 21 1 23 6 22 1 24 8 23 1 25 9 24 1 26 11 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 @MOLECULE DC-LH-0000888 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.6387 0.2428 3.0420 C.ar 1 ****1 -0.0555 2 C2 -2.9422 1.4456 3.0353 C.ar 1 ****1 -0.0608 3 C3 -1.7793 1.5857 2.2739 C.ar 1 ****1 -0.0481 4 C4 -1.3144 0.5004 1.5045 C.ar 1 ****1 0.0517 5 C5 -2.0546 -0.6899 1.4774 C.ar 1 ****1 0.2180 6 C6 -3.2103 -0.8419 2.2694 C.ar 1 ****1 0.0103 7 C7 -0.1564 0.3053 0.7124 C.2 1 ****1 0.0153 8 C8 -0.1853 -0.9869 0.2549 C.2 1 ****1 0.1759 9 N1 -1.3861 -1.5763 0.6237 N.am 1 ****1 -0.0852 10 C9 -1.7794 -2.8533 0.1710 C.2 1 ****1 0.4865 11 O1 -0.9300 -3.6816 -0.1234 O.2 1 ****1 -0.1977 12 N2 -3.1407 -2.9599 -0.0125 N.am 1 ****1 -0.2532 13 C10 -3.7135 -4.1633 -0.5942 C.3 1 ****1 0.0289 14 C11 -4.2682 -5.0771 0.5008 C.3 1 ****1 -0.0343 15 C12 -4.8021 -3.8218 -1.6152 C.3 1 ****1 -0.0343 16 C13 -5.3857 -5.0924 -2.2323 C.3 1 ****1 -0.0514 17 C14 -5.8967 -6.0597 -1.1667 C.3 1 ****1 -0.0529 18 C15 -4.8436 -6.3566 -0.1013 C.3 1 ****1 -0.0514 19 H -4.4846 0.1485 3.6257 H 1 ****1 0.0620 20 H -3.2864 2.2403 3.5965 H 1 ****1 0.0618 21 H -1.2633 2.4794 2.2748 H 1 ****1 0.0626 22 H -3.7293 -1.7339 2.2792 H 1 ****1 0.0683 23 H 0.5745 1.0068 0.5159 H 1 ****1 0.0685 24 H 0.5674 -1.4483 -0.2796 H 1 ****1 0.1376 25 H -3.7295 -2.2165 0.2518 H 1 ****1 0.1551 26 H -2.9335 -4.6839 -1.1094 H 1 ****1 0.0500 27 H -5.0408 -4.5604 1.0310 H 1 ****1 0.0283 28 H -3.4715 -5.3387 1.1655 H 1 ****1 0.0283 29 H -4.3788 -3.2179 -2.3904 H 1 ****1 0.0283 30 H -5.5861 -3.2917 -1.1160 H 1 ****1 0.0283 31 H -4.6248 -5.5796 -2.8056 H 1 ****1 0.0266 32 H -6.2132 -4.8115 -2.8496 H 1 ****1 0.0266 33 H -6.1753 -6.9778 -1.6404 H 1 ****1 0.0265 34 H -6.7330 -5.6010 -0.6818 H 1 ****1 0.0265 35 H -4.0488 -6.9173 -0.5470 H 1 ****1 0.0266 36 H -5.3131 -6.9113 0.6841 H 1 ****1 0.0266 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 1 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 14 1 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 15 29 1 32 15 30 1 33 16 31 1 34 16 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 18 36 1 @MOLECULE DC-LH-0000889 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9514 2.5004 1.4439 C.ar 1 ****1 -0.0599 2 C2 -0.4149 2.3007 1.6305 C.ar 1 ****1 -0.0605 3 C3 -1.0254 1.1421 1.1449 C.ar 1 ****1 -0.0445 4 C4 -0.2799 0.1923 0.4378 C.ar 1 ****1 0.0459 5 C5 1.0903 0.4102 0.2232 C.ar 1 ****1 0.0502 6 C6 1.7052 1.5532 0.7508 C.ar 1 ****1 -0.0392 7 C7 -0.9183 -1.0286 0.0469 C.1 1 ****1 -0.0678 8 C8 -1.4447 -2.0791 -0.2331 C.1 1 ****1 -0.1138 9 N1 1.8566 -0.5029 -0.5439 N.am 1 ****1 -0.2681 10 C9 2.9606 -1.1163 0.0305 C.2 1 ****1 0.3081 11 N2 3.5425 -2.0020 -0.8592 N.am 1 ****1 -0.2692 12 O1 3.3132 -0.9155 1.1861 O.2 1 ****1 -0.2522 13 C10 4.5417 -2.9496 -0.5599 C.ar 1 ****1 0.0348 14 C11 5.0609 -3.1271 0.7227 C.ar 1 ****1 -0.0402 15 C12 6.0783 -4.0488 0.9614 C.ar 1 ****1 -0.0571 16 C13 6.5798 -4.8318 -0.0780 C.ar 1 ****1 -0.0503 17 C14 6.0292 -4.6958 -1.3567 C.ar 1 ****1 -0.0571 18 C15 5.0212 -3.7550 -1.5986 C.ar 1 ****1 -0.0402 19 C16 7.6416 -5.8488 0.2052 C.3 1 ****1 -0.0397 20 H 1.4052 3.3483 1.8181 H 1 ****1 0.0618 21 H -0.9762 3.0094 2.1281 H 1 ****1 0.0618 22 H -2.0323 0.9857 1.3085 H 1 ****1 0.0630 23 H 2.7198 1.6949 0.6261 H 1 ****1 0.0636 24 H -1.8779 -2.9436 -0.4634 H 1 ****1 0.1232 25 H 1.6076 -0.7001 -1.4757 H 1 ****1 0.1564 26 H 3.2280 -1.9669 -1.7914 H 1 ****1 0.1564 27 H 4.6864 -2.5683 1.5053 H 1 ****1 0.0636 28 H 6.4631 -4.1527 1.9133 H 1 ****1 0.0621 29 H 6.3684 -5.2930 -2.1270 H 1 ****1 0.0621 30 H 4.6296 -3.6550 -2.5482 H 1 ****1 0.0636 31 H 7.9255 -5.7907 1.2352 H 1 ****1 0.0278 32 H 8.4944 -5.6552 -0.4113 H 1 ****1 0.0278 33 H 7.2636 -6.8273 -0.0060 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 16 19 1 19 17 18 ar 20 18 13 ar 21 1 20 1 22 2 21 1 23 3 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 14 27 1 29 15 28 1 30 17 29 1 31 18 30 1 32 19 31 1 33 19 32 1 34 19 33 1 @MOLECULE DC-LH-0000890 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9051 1.3779 2.4045 C.ar 1 ****1 -0.0555 2 C2 -1.7485 2.0858 2.7091 C.ar 1 ****1 -0.0608 3 C3 -0.5179 1.6924 2.1777 C.ar 1 ****1 -0.0481 4 C4 -0.4496 0.5668 1.3325 C.ar 1 ****1 0.0517 5 C5 -1.6130 -0.1708 1.0754 C.ar 1 ****1 0.2180 6 C6 -2.8609 0.2460 1.5836 C.ar 1 ****1 0.0103 7 C7 0.6047 -0.0227 0.5928 C.2 1 ****1 0.0153 8 C8 0.0732 -1.0681 -0.1190 C.2 1 ****1 0.1759 9 N1 -1.2535 -1.2424 0.2457 N.am 1 ****1 -0.0849 10 C9 -2.0325 -2.3426 -0.1874 C.2 1 ****1 0.4905 11 O1 -1.7703 -2.8578 -1.2624 O.2 1 ****1 -0.1974 12 N2 -2.9201 -2.7418 0.7900 N.am 1 ****1 -0.2260 13 C10 -3.8138 -3.8296 0.7166 C.ar 1 ****1 0.0391 14 C11 -4.0277 -4.5823 -0.4381 C.ar 1 ****1 -0.0400 15 C12 -4.9533 -5.6316 -0.4388 C.ar 1 ****1 -0.0571 16 C13 -5.6880 -5.9362 0.7111 C.ar 1 ****1 -0.0503 17 C14 -5.4508 -5.2029 1.8768 C.ar 1 ****1 -0.0571 18 C15 -4.5262 -4.1540 1.8769 C.ar 1 ****1 -0.0400 19 C16 -6.6764 -7.0636 0.7018 C.3 1 ****1 -0.0397 20 H -3.8097 1.6919 2.7894 H 1 ****1 0.0620 21 H -1.7991 2.9072 3.3319 H 1 ****1 0.0618 22 H 0.3376 2.2238 2.4030 H 1 ****1 0.0626 23 H -3.7231 -0.2730 1.3548 H 1 ****1 0.0683 24 H 1.5916 0.2789 0.5899 H 1 ****1 0.0685 25 H 0.5806 -1.6354 -0.8160 H 1 ****1 0.1376 26 H -2.9306 -2.2146 1.6214 H 1 ****1 0.1610 27 H -3.4998 -4.3637 -1.2975 H 1 ****1 0.0636 28 H -5.0951 -6.1867 -1.2972 H 1 ****1 0.0621 29 H -5.9610 -5.4371 2.7428 H 1 ****1 0.0621 30 H -4.3675 -3.6133 2.7415 H 1 ****1 0.0636 31 H -6.7149 -7.4962 -0.2761 H 1 ****1 0.0278 32 H -7.6444 -6.6915 0.9656 H 1 ****1 0.0278 33 H -6.3754 -7.8076 1.4094 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 19 33 1 @MOLECULE DC-LH-0000891 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0542 2.1419 -0.1137 C.ar 1 ****1 -0.0555 2 C2 -0.8608 2.6974 0.3317 C.ar 1 ****1 -0.0608 3 C3 0.2041 1.8755 0.7074 C.ar 1 ****1 -0.0481 4 C4 0.0605 0.4750 0.6469 C.ar 1 ****1 0.0517 5 C5 -1.1708 -0.0750 0.2638 C.ar 1 ****1 0.2180 6 C6 -2.2295 0.7546 -0.1612 C.ar 1 ****1 0.0103 7 C7 0.9598 -0.5965 0.8651 C.2 1 ****1 0.0153 8 C8 0.2836 -1.7600 0.5992 C.2 1 ****1 0.1759 9 N1 -1.0524 -1.4691 0.3592 N.am 1 ****1 -0.0849 10 C9 -2.0482 -2.4741 0.2622 C.2 1 ****1 0.4905 11 O1 -1.7120 -3.5981 -0.0726 O.2 1 ****1 -0.1974 12 N2 -3.2754 -2.0226 0.7072 N.am 1 ****1 -0.2260 13 C10 -4.4550 -2.7874 0.8282 C.ar 1 ****1 0.0392 14 C11 -4.5703 -4.1138 0.4042 C.ar 1 ****1 -0.0392 15 C12 -5.7749 -4.8088 0.5623 C.ar 1 ****1 -0.0460 16 C13 -6.8707 -4.1758 1.1412 C.ar 1 ****1 0.0180 17 C14 -6.7717 -2.8553 1.5695 C.ar 1 ****1 -0.0460 18 C15 -5.5658 -2.1644 1.4131 C.ar 1 ****1 -0.0392 19 Br1 -8.5001 -5.1112 1.3420 Br 1 ****1 -0.0503 20 H -2.8226 2.7619 -0.4140 H 1 ****1 0.0620 21 H -0.7608 3.7231 0.3851 H 1 ****1 0.0618 22 H 1.0922 2.2920 1.0280 H 1 ****1 0.0626 23 H -3.1149 0.3469 -0.5000 H 1 ****1 0.0683 24 H 1.9430 -0.5169 1.1683 H 1 ****1 0.0685 25 H 0.7022 -2.7032 0.5805 H 1 ****1 0.1376 26 H -3.3327 -1.0742 0.9653 H 1 ****1 0.1610 27 H -3.7607 -4.5849 -0.0292 H 1 ****1 0.0636 28 H -5.8503 -5.7895 0.2500 H 1 ****1 0.0629 29 H -7.5846 -2.3880 2.0006 H 1 ****1 0.0629 30 H -5.4932 -1.1855 1.7318 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 @MOLECULE DC-LH-0000892 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4528 0.9168 -2.0529 C.ar 1 ****1 -0.0599 2 C2 -1.5706 2.2069 -1.5463 C.ar 1 ****1 -0.0605 3 C3 -0.6854 2.6487 -0.5638 C.ar 1 ****1 -0.0445 4 C4 0.3301 1.8084 -0.0866 C.ar 1 ****1 0.0459 5 C5 0.4926 0.5288 -0.6426 C.ar 1 ****1 0.0502 6 C6 -0.4233 0.0847 -1.6082 C.ar 1 ****1 -0.0392 7 C7 1.2095 2.3438 0.9182 C.1 1 ****1 -0.0678 8 C8 1.8967 2.8596 1.7477 C.1 1 ****1 -0.1138 9 N1 1.5727 -0.3038 -0.2445 N.am 1 ****1 -0.2681 10 C9 2.3399 -0.9902 -1.1818 C.2 1 ****1 0.3081 11 N2 3.3250 -1.7423 -0.5650 N.am 1 ****1 -0.2692 12 O1 2.1562 -0.9293 -2.3918 O.2 1 ****1 -0.2522 13 C10 4.3265 -2.5042 -1.2054 C.ar 1 ****1 0.0348 14 C11 4.6602 -2.3628 -2.5561 C.ar 1 ****1 -0.0394 15 C12 5.7330 -3.0739 -3.1045 C.ar 1 ****1 -0.0460 16 C13 6.4623 -3.9500 -2.3075 C.ar 1 ****1 0.0180 17 C14 6.1118 -4.1412 -0.9737 C.ar 1 ****1 -0.0460 18 C15 5.0499 -3.4143 -0.4238 C.ar 1 ****1 -0.0394 19 Br1 7.9518 -4.8599 -3.0315 Br 1 ****1 -0.0503 20 H -2.1256 0.5750 -2.7568 H 1 ****1 0.0618 21 H -2.3109 2.8349 -1.8965 H 1 ****1 0.0618 22 H -0.7787 3.6037 -0.1841 H 1 ****1 0.0630 23 H -0.3352 -0.8683 -1.9943 H 1 ****1 0.0636 24 H 2.4687 3.2889 2.4381 H 1 ****1 0.1232 25 H 1.7827 -0.3972 0.7128 H 1 ****1 0.1564 26 H 3.3275 -1.7464 0.4195 H 1 ****1 0.1564 27 H 4.1094 -1.7275 -3.1544 H 1 ****1 0.0636 28 H 5.9827 -2.9487 -4.0980 H 1 ****1 0.0629 29 H 6.6331 -4.8163 -0.3929 H 1 ****1 0.0629 30 H 4.7972 -3.5500 0.5676 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 16 19 1 19 17 18 ar 20 18 13 ar 21 1 20 1 22 2 21 1 23 3 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 14 27 1 29 15 28 1 30 17 29 1 31 18 30 1 @MOLECULE DC-LH-0000893 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1426 0.7459 -2.0797 C.ar 1 ****1 -0.0599 2 C2 -2.0672 0.3518 -1.1178 C.ar 1 ****1 -0.0605 3 C3 -1.6233 -0.1400 0.1077 C.ar 1 ****1 -0.0445 4 C4 -0.2539 -0.2576 0.3789 C.ar 1 ****1 0.0459 5 C5 0.6816 0.1651 -0.5823 C.ar 1 ****1 0.0502 6 C6 0.2253 0.6827 -1.8028 C.ar 1 ****1 -0.0392 7 C7 0.0993 -0.7750 1.6720 C.1 1 ****1 -0.0678 8 C8 0.3148 -1.2387 2.7531 C.1 1 ****1 -0.1138 9 N1 2.0744 0.1591 -0.3790 N.am 1 ****1 -0.2681 10 C9 2.9098 -0.8938 -0.1058 C.2 1 ****1 0.3081 11 N2 2.3322 -2.1341 -0.0504 N.am 1 ****1 -0.2692 12 O1 4.1123 -0.6532 -0.0197 O.2 1 ****1 -0.2522 13 C10 2.9693 -3.3718 0.1541 C.ar 1 ****1 0.0348 14 C11 4.3503 -3.5171 0.3012 C.ar 1 ****1 -0.0392 15 C12 4.9215 -4.7815 0.4672 C.ar 1 ****1 -0.0426 16 C13 4.1135 -5.9181 0.4977 C.ar 1 ****1 0.0519 17 C14 2.7279 -5.7816 0.3748 C.ar 1 ****1 -0.0426 18 C15 2.1599 -4.5140 0.2000 C.ar 1 ****1 -0.0392 19 C16 4.7119 -7.2118 0.6421 C.1 1 ****1 0.0992 20 N3 5.2068 -8.2560 0.7504 N.1 1 ****1 -0.1909 21 H -1.4675 1.0853 -2.9985 H 1 ****1 0.0618 22 H -3.0783 0.4236 -1.3113 H 1 ****1 0.0618 23 H -2.3111 -0.4210 0.8239 H 1 ****1 0.0630 24 H 0.9052 1.0196 -2.5022 H 1 ****1 0.0636 25 H 0.4940 -1.6241 3.6517 H 1 ****1 0.1232 26 H 2.5125 1.0385 -0.4420 H 1 ****1 0.1564 27 H 1.3552 -2.1632 -0.1675 H 1 ****1 0.1564 28 H 4.9557 -2.6815 0.2871 H 1 ****1 0.0636 29 H 5.9443 -4.8748 0.5676 H 1 ****1 0.0631 30 H 2.1226 -6.6165 0.4129 H 1 ****1 0.0631 31 H 1.1366 -4.4204 0.1043 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 16 19 1 19 17 18 ar 20 18 13 ar 21 19 20 3 22 1 21 1 23 2 22 1 24 3 23 1 25 6 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 14 28 1 30 15 29 1 31 17 30 1 32 18 31 1 @MOLECULE DC-LH-0000894 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2696 1.9741 -1.6050 C.ar 1 ****1 -0.0555 2 C2 -2.7521 3.0273 -0.8588 C.ar 1 ****1 -0.0608 3 C3 -1.8464 2.7885 0.1817 C.ar 1 ****1 -0.0481 4 C4 -1.4789 1.4646 0.4934 C.ar 1 ****1 0.0517 5 C5 -2.0260 0.4202 -0.2550 C.ar 1 ****1 0.2180 6 C6 -2.9142 0.6555 -1.3200 C.ar 1 ****1 0.0103 7 C7 -0.6196 0.8854 1.4632 C.2 1 ****1 0.0153 8 C8 -0.7202 -0.4813 1.3461 C.2 1 ****1 0.1759 9 N1 -1.6092 -0.7755 0.3240 N.am 1 ****1 -0.0849 10 C9 -2.0945 -2.0481 -0.0341 C.2 1 ****1 0.4905 11 O1 -2.2238 -2.3229 -1.2159 O.2 1 ****1 -0.1974 12 N2 -2.4859 -2.7457 1.0952 N.am 1 ****1 -0.2260 13 C10 -3.1886 -3.9698 1.0926 C.ar 1 ****1 0.0392 14 C11 -3.4222 -4.7137 -0.0670 C.ar 1 ****1 -0.0391 15 C12 -4.1327 -5.9136 -0.0164 C.ar 1 ****1 -0.0426 16 C13 -4.6043 -6.3816 1.2070 C.ar 1 ****1 0.0519 17 C14 -4.3932 -5.6555 2.3686 C.ar 1 ****1 -0.0426 18 C15 -3.6822 -4.4500 2.3127 C.ar 1 ****1 -0.0391 19 C16 -5.3378 -7.6253 1.2506 C.1 1 ****1 0.0992 20 N3 -5.9224 -8.6319 1.2884 N.1 1 ****1 -0.1909 21 H -3.9240 2.1702 -2.3786 H 1 ****1 0.0620 22 H -3.0387 3.9950 -1.0742 H 1 ****1 0.0618 23 H -1.4506 3.5770 0.7170 H 1 ****1 0.0626 24 H -3.2931 -0.1269 -1.8761 H 1 ****1 0.0683 25 H -0.0264 1.3973 2.1349 H 1 ****1 0.0685 26 H -0.2173 -1.1732 1.9234 H 1 ****1 0.1376 27 H -2.2558 -2.3573 1.9701 H 1 ****1 0.1610 28 H -3.0646 -4.3713 -0.9725 H 1 ****1 0.0636 29 H -4.3075 -6.4506 -0.8802 H 1 ****1 0.0631 30 H -4.7580 -6.0013 3.2699 H 1 ****1 0.0631 31 H -3.5206 -3.9108 3.1777 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 19 20 3 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000895 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1529 -0.5593 1.2806 C.ar 1 ****1 -0.0599 2 C2 -1.8849 0.3958 0.5796 C.ar 1 ****1 -0.0605 3 C3 -1.2801 1.1384 -0.4388 C.ar 1 ****1 -0.0445 4 C4 0.0559 0.9193 -0.7753 C.ar 1 ****1 0.0459 5 C5 0.7809 -0.0719 -0.0961 C.ar 1 ****1 0.0502 6 C6 0.1809 -0.7842 0.9525 C.ar 1 ****1 -0.0392 7 C7 0.6208 1.6293 -1.8954 C.1 1 ****1 -0.0678 8 C8 1.0929 2.1760 -2.8468 C.1 1 ****1 -0.1138 9 N1 2.1033 -0.3521 -0.4773 N.am 1 ****1 -0.2681 10 C9 2.7003 -1.5724 -0.6536 C.2 1 ****1 0.3081 11 N2 1.8594 -2.6600 -0.6207 N.am 1 ****1 -0.2692 12 O1 3.9025 -1.5865 -0.9031 O.2 1 ****1 -0.2522 13 C10 2.1972 -4.0121 -0.7963 C.ar 1 ****1 0.0349 14 C11 3.5055 -4.4408 -1.0232 C.ar 1 ****1 -0.0377 15 C12 3.7762 -5.7842 -1.2719 C.ar 1 ****1 -0.0247 16 C13 2.7408 -6.7063 -1.2530 C.ar 1 ****1 0.1235 17 C14 1.4373 -6.3104 -0.9796 C.ar 1 ****1 -0.0247 18 C15 1.1613 -4.9585 -0.7582 C.ar 1 ****1 -0.0377 19 F1 3.0037 -7.9948 -1.5029 F 1 ****1 -0.2055 20 H -1.5976 -1.0982 2.0401 H 1 ****1 0.0618 21 H -2.8774 0.5560 0.8128 H 1 ****1 0.0618 22 H -1.8255 1.8534 -0.9450 H 1 ****1 0.0630 23 H 0.7307 -1.4779 1.4831 H 1 ****1 0.0636 24 H 1.4858 2.6310 -3.6385 H 1 ****1 0.1232 25 H 2.6768 0.4317 -0.6389 H 1 ****1 0.1564 26 H 0.9082 -2.4684 -0.4545 H 1 ****1 0.1564 27 H 4.2784 -3.7572 -1.0067 H 1 ****1 0.0637 28 H 4.7415 -6.0915 -1.4690 H 1 ****1 0.0647 29 H 0.6789 -7.0092 -0.9403 H 1 ****1 0.0647 30 H 0.1937 -4.6552 -0.5662 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 16 19 1 19 17 18 ar 20 18 13 ar 21 1 20 1 22 2 21 1 23 3 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 14 27 1 29 15 28 1 30 17 29 1 31 18 30 1 @MOLECULE DC-LH-0000896 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6777 -1.5356 -4.3144 C.ar 1 ****1 -0.0555 2 C2 -0.3808 -1.4275 -4.8002 C.ar 1 ****1 -0.0608 3 C3 0.7072 -1.5580 -3.9365 C.ar 1 ****1 -0.0481 4 C4 0.4881 -1.8065 -2.5666 C.ar 1 ****1 0.0517 5 C5 -0.8258 -1.9116 -2.0816 C.ar 1 ****1 0.2180 6 C6 -1.9238 -1.7876 -2.9588 C.ar 1 ****1 0.0103 7 C7 1.3714 -2.0228 -1.4825 C.2 1 ****1 0.0153 8 C8 0.6057 -2.3171 -0.3859 C.2 1 ****1 0.1759 9 N1 -0.7392 -2.2350 -0.7192 N.am 1 ****1 -0.0849 10 C9 -1.7653 -2.5195 0.2113 C.2 1 ****1 0.4905 11 O1 -1.5191 -3.3161 1.1109 O.2 1 ****1 -0.1974 12 N2 -2.8908 -1.7534 0.0138 N.am 1 ****1 -0.2260 13 C10 -4.0793 -1.8176 0.7755 C.ar 1 ****1 0.0393 14 C11 -4.2991 -2.7582 1.7894 C.ar 1 ****1 -0.0376 15 C12 -5.5117 -2.7869 2.4843 C.ar 1 ****1 -0.0247 16 C13 -6.5069 -1.8760 2.1642 C.ar 1 ****1 0.1235 17 C14 -6.3074 -0.9275 1.1694 C.ar 1 ****1 -0.0247 18 C15 -5.0928 -0.8959 0.4766 C.ar 1 ****1 -0.0376 19 F1 -7.6742 -1.9139 2.8191 F 1 ****1 -0.2055 20 H -2.4731 -1.4284 -4.9631 H 1 ****1 0.0620 21 H -0.2213 -1.2499 -5.8042 H 1 ****1 0.0618 22 H 1.6695 -1.4729 -4.2997 H 1 ****1 0.0626 23 H -2.8900 -1.8809 -2.6083 H 1 ****1 0.0683 24 H 2.4016 -1.9688 -1.5127 H 1 ****1 0.0685 25 H 0.9730 -2.5627 0.5467 H 1 ****1 0.1376 26 H -2.8660 -1.1023 -0.7242 H 1 ****1 0.1610 27 H -3.5586 -3.4369 2.0258 H 1 ****1 0.0637 28 H -5.6653 -3.4821 3.2314 H 1 ****1 0.0647 29 H -7.0517 -0.2496 0.9425 H 1 ****1 0.0647 30 H -4.9414 -0.1890 -0.2599 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 @MOLECULE DC-LH-0000897 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.2478 2.8684 -1.0164 C.ar 1 ****1 -0.0599 2 C2 4.3311 3.4750 0.2351 C.ar 1 ****1 -0.0605 3 C3 3.5509 3.0079 1.2942 C.ar 1 ****1 -0.0445 4 C4 2.6904 1.9226 1.1174 C.ar 1 ****1 0.0459 5 C5 2.6577 1.2636 -0.1338 C.ar 1 ****1 0.0502 6 C6 3.4170 1.7634 -1.1975 C.ar 1 ****1 -0.0392 7 C7 1.9218 1.4587 2.2246 C.1 1 ****1 -0.0678 8 C8 1.2618 1.0356 3.1493 C.1 1 ****1 -0.1138 9 N1 1.8778 0.0920 -0.2987 N.am 1 ****1 -0.2681 10 C9 2.4154 -1.0422 -0.9002 C.2 1 ****1 0.3081 11 N2 1.4808 -2.0599 -0.9313 N.am 1 ****1 -0.2692 12 O1 3.5684 -1.1178 -1.3090 O.2 1 ****1 -0.2522 13 C10 1.6830 -3.3856 -1.3611 C.ar 1 ****1 0.0350 14 C11 2.9035 -3.8813 -1.8190 C.ar 1 ****1 -0.0370 15 C12 3.0236 -5.2190 -2.2067 C.ar 1 ****1 -0.0182 16 C13 1.9315 -6.0825 -2.1368 C.ar 1 ****1 0.1202 17 C14 0.7068 -5.5903 -1.6899 C.ar 1 ****1 -0.0182 18 C15 0.5848 -4.2496 -1.3050 C.ar 1 ****1 -0.0370 19 O2 2.1902 -7.3661 -2.5273 O.3 1 ****1 -0.4951 20 C16 1.1183 -8.2937 -2.4257 C.3 1 ****1 0.0788 21 H 4.7996 3.2360 -1.8072 H 1 ****1 0.0618 22 H 4.9712 4.2715 0.3794 H 1 ****1 0.0618 23 H 3.6106 3.4686 2.2157 H 1 ****1 0.0630 24 H 3.3616 1.3107 -2.1233 H 1 ****1 0.0636 25 H 0.7207 0.6888 3.9076 H 1 ****1 0.1232 26 H 0.9450 0.0802 0.0157 H 1 ****1 0.1564 27 H 0.5751 -1.8333 -0.6189 H 1 ****1 0.1564 28 H 3.7233 -3.2566 -1.8721 H 1 ****1 0.0637 29 H 3.9313 -5.5714 -2.5486 H 1 ****1 0.0655 30 H -0.1127 -6.2158 -1.6424 H 1 ****1 0.0655 31 H -0.3267 -3.8947 -0.9759 H 1 ****1 0.0637 32 H 1.4464 -9.2559 -2.7594 H 1 ****1 0.0660 33 H 0.3025 -7.9641 -3.0347 H 1 ****1 0.0660 34 H 0.7988 -8.3594 -1.4066 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 16 19 1 19 17 18 ar 20 18 13 ar 21 19 20 1 22 1 21 1 23 2 22 1 24 3 23 1 25 6 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 14 28 1 30 15 29 1 31 17 30 1 32 18 31 1 33 20 32 1 34 20 33 1 35 20 34 1 @MOLECULE DC-LH-0000898 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5206 1.8830 1.4511 C.ar 1 ****1 -0.0555 2 C2 0.4990 2.3835 0.6488 C.ar 1 ****1 -0.0608 3 C3 1.0967 1.5821 -0.3306 C.ar 1 ****1 -0.0481 4 C4 0.6511 0.2586 -0.5128 C.ar 1 ****1 0.0517 5 C5 -0.3866 -0.2220 0.2925 C.ar 1 ****1 0.2180 6 C6 -0.9703 0.5708 1.2995 C.ar 1 ****1 0.0103 7 C7 1.0273 -0.7891 -1.3933 C.2 1 ****1 0.0153 8 C8 0.2546 -1.8837 -1.0917 C.2 1 ****1 0.1759 9 N1 -0.6243 -1.5439 -0.0804 N.am 1 ****1 -0.0849 10 C9 -1.5998 -2.4138 0.4436 C.2 1 ****1 0.4905 11 O1 -1.2737 -3.5407 0.7574 O.2 1 ****1 -0.1974 12 N2 -2.8315 -1.7860 0.4227 N.am 1 ****1 -0.2260 13 C10 -4.0503 -2.3411 0.8510 C.ar 1 ****1 0.0393 14 C11 -4.1721 -3.6453 1.3247 C.ar 1 ****1 -0.0368 15 C12 -5.3954 -4.1037 1.8158 C.ar 1 ****1 -0.0182 16 C13 -6.5181 -3.2787 1.8073 C.ar 1 ****1 0.1202 17 C14 -6.4111 -1.9837 1.3026 C.ar 1 ****1 -0.0182 18 C15 -5.1824 -1.5187 0.8206 C.ar 1 ****1 -0.0368 19 O2 -7.6438 -3.8247 2.3563 O.3 1 ****1 -0.4951 20 C16 -8.8764 -3.3096 1.8697 C.3 1 ****1 0.0788 21 H -0.9499 2.4894 2.1674 H 1 ****1 0.0620 22 H 0.8184 3.3564 0.7769 H 1 ****1 0.0618 23 H 1.8590 1.9586 -0.9156 H 1 ****1 0.0626 24 H -1.7113 0.1912 1.9093 H 1 ****1 0.0683 25 H 1.7508 -0.7377 -2.1275 H 1 ****1 0.0685 26 H 0.3195 -2.8083 -1.5456 H 1 ****1 0.1376 27 H -2.8575 -0.8650 0.0759 H 1 ****1 0.1610 28 H -3.3547 -4.2751 1.3124 H 1 ****1 0.0637 29 H -5.4692 -5.0631 2.1890 H 1 ****1 0.0655 30 H -7.2387 -1.3675 1.2845 H 1 ****1 0.0655 31 H -5.1105 -0.5622 0.4398 H 1 ****1 0.0637 32 H -9.6883 -3.8024 2.3624 H 1 ****1 0.0660 33 H -8.9427 -3.4800 0.8154 H 1 ****1 0.0660 34 H -8.9257 -2.2587 2.0650 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 16 19 1 20 17 18 ar 21 18 13 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 20 32 1 35 20 33 1 36 20 34 1 @MOLECULE DC-LH-0000899 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.2533 3.1054 -2.4260 C.ar 1 ****1 -0.0599 2 C2 2.7779 3.3457 -3.7162 C.ar 1 ****1 -0.0605 3 C3 2.0561 2.3582 -4.3836 C.ar 1 ****1 -0.0445 4 C4 1.7959 1.1361 -3.7562 C.ar 1 ****1 0.0459 5 C5 2.2758 0.8818 -2.4563 C.ar 1 ****1 0.0502 6 C6 3.0128 1.8742 -1.7975 C.ar 1 ****1 -0.0392 7 C7 1.0906 0.1252 -4.5025 C.1 1 ****1 -0.0678 8 C8 0.5443 -0.7405 -5.1126 C.1 1 ****1 -0.1138 9 N1 1.9194 -0.3346 -1.8120 N.am 1 ****1 -0.2681 10 C9 2.8321 -1.2018 -1.2090 C.2 1 ****1 0.3082 11 N2 2.1597 -2.2857 -0.6638 N.am 1 ****1 -0.2661 12 O1 4.0453 -1.0431 -1.2168 O.2 1 ****1 -0.2521 13 C10 2.6634 -3.4333 0.0019 C.ar 1 ****1 0.0768 14 C11 3.9760 -3.5808 0.4605 C.ar 1 ****1 -0.0369 15 C12 4.3514 -4.7292 1.1775 C.ar 1 ****1 -0.0598 16 C13 3.4404 -5.7607 1.3925 C.ar 1 ****1 -0.0582 17 C14 2.1432 -5.6479 0.8978 C.ar 1 ****1 -0.0181 18 C15 1.7420 -4.4810 0.2343 C.ar 1 ****1 0.1412 19 O2 0.4829 -4.3088 -0.3005 O.3 1 ****1 -0.4933 20 C16 -0.5753 -4.9444 0.4098 C.3 1 ****1 0.0789 21 H 3.7853 3.8383 -1.9311 H 1 ****1 0.0618 22 H 2.9605 4.2521 -4.1745 H 1 ****1 0.0618 23 H 1.7132 2.5290 -5.3419 H 1 ****1 0.0630 24 H 3.3794 1.6997 -0.8487 H 1 ****1 0.0636 25 H 0.0886 -1.4625 -5.6215 H 1 ****1 0.1232 26 H 0.9666 -0.5814 -1.7896 H 1 ****1 0.1564 27 H 1.1797 -2.2537 -0.7524 H 1 ****1 0.1565 28 H 4.6722 -2.8428 0.2715 H 1 ****1 0.0637 29 H 5.3111 -4.8092 1.5484 H 1 ****1 0.0618 30 H 3.7250 -6.6038 1.9154 H 1 ****1 0.0619 31 H 1.4760 -6.4256 1.0204 H 1 ****1 0.0655 32 H -1.5040 -4.7500 -0.0848 H 1 ****1 0.0660 33 H -0.6157 -4.5609 1.4079 H 1 ****1 0.0660 34 H -0.4012 -5.9997 0.4399 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 18 19 1 21 19 20 1 22 1 21 1 23 2 22 1 24 3 23 1 25 6 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 20 32 1 34 20 33 1 35 20 34 1 @MOLECULE DC-LH-0000900 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4052 -0.7155 -3.4802 C.ar 1 ****1 -0.0555 2 C2 1.3150 0.2873 -3.1639 C.ar 1 ****1 -0.0608 3 C3 1.3901 0.7969 -1.8626 C.ar 1 ****1 -0.0481 4 C4 0.5338 0.2900 -0.8650 C.ar 1 ****1 0.0517 5 C5 -0.3487 -0.7402 -1.1931 C.ar 1 ****1 0.2180 6 C6 -0.4385 -1.2485 -2.5032 C.ar 1 ****1 0.0103 7 C7 0.3398 0.5926 0.5072 C.2 1 ****1 0.0153 8 C8 -0.6592 -0.2263 0.9806 C.2 1 ****1 0.1759 9 N1 -1.0625 -1.0727 -0.0417 N.am 1 ****1 -0.0849 10 C9 -1.9721 -2.1377 0.0676 C.2 1 ****1 0.4906 11 O1 -1.7086 -3.1856 -0.5170 O.2 1 ****1 -0.1974 12 N2 -3.0697 -1.8024 0.8250 N.am 1 ****1 -0.2225 13 C10 -4.1731 -2.6484 1.0922 C.ar 1 ****1 0.0807 14 C11 -4.3090 -3.9127 0.5096 C.ar 1 ****1 -0.0367 15 C12 -5.3889 -4.7337 0.8277 C.ar 1 ****1 -0.0598 16 C13 -6.3546 -4.2930 1.7234 C.ar 1 ****1 -0.0582 17 C14 -6.2448 -3.0272 2.3025 C.ar 1 ****1 -0.0181 18 C15 -5.1534 -2.2029 2.0000 C.ar 1 ****1 0.1414 19 O2 -4.9754 -0.9465 2.5338 O.3 1 ****1 -0.4933 20 C16 -5.5043 -0.7734 3.8477 C.3 1 ****1 0.0789 21 H 0.3528 -1.0700 -4.4480 H 1 ****1 0.0620 22 H 1.9408 0.6592 -3.8955 H 1 ****1 0.0618 23 H 2.0690 1.5400 -1.6348 H 1 ****1 0.0626 24 H -1.1109 -1.9961 -2.7356 H 1 ****1 0.0683 25 H 0.8558 1.3004 1.0529 H 1 ****1 0.0685 26 H -1.0447 -0.2130 1.9378 H 1 ****1 0.1376 27 H -3.0900 -0.8983 1.2141 H 1 ****1 0.1611 28 H -3.6003 -4.2417 -0.1646 H 1 ****1 0.0637 29 H -5.4711 -5.6685 0.3982 H 1 ****1 0.0618 30 H -7.1537 -4.9013 1.9611 H 1 ****1 0.0619 31 H -6.9715 -2.6972 2.9568 H 1 ****1 0.0655 32 H -5.3198 0.2277 4.1774 H 1 ****1 0.0660 33 H -5.0312 -1.4620 4.5162 H 1 ****1 0.0660 34 H -6.5585 -0.9561 3.8347 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 18 19 1 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 20 32 1 35 20 33 1 36 20 34 1 @MOLECULE DC-LH-0000901 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.6615 3.5903 -0.8338 C.ar 1 ****1 -0.0599 2 C2 2.7124 4.2452 -1.6141 C.ar 1 ****1 -0.0605 3 C3 1.5038 3.6159 -1.9287 C.ar 1 ****1 -0.0445 4 C4 1.2313 2.3256 -1.4583 C.ar 1 ****1 0.0459 5 C5 2.2104 1.6527 -0.7101 C.ar 1 ****1 0.0502 6 C6 3.4139 2.2953 -0.3900 C.ar 1 ****1 -0.0392 7 C7 -0.0154 1.7076 -1.7989 C.1 1 ****1 -0.0678 8 C8 -1.0632 1.1707 -2.0691 C.1 1 ****1 -0.1138 9 N1 2.0149 0.3167 -0.2859 N.am 1 ****1 -0.2681 10 C9 2.9732 -0.6340 -0.6065 C.2 1 ****1 0.3081 11 N2 2.6409 -1.8622 -0.0723 N.am 1 ****1 -0.2691 12 O1 3.9722 -0.3955 -1.2749 O.2 1 ****1 -0.2522 13 C10 3.3970 -3.0384 -0.2431 C.ar 1 ****1 0.0382 14 C11 4.3236 -3.2065 -1.2729 C.ar 1 ****1 -0.0402 15 C12 5.1411 -4.3335 -1.3088 C.ar 1 ****1 -0.0566 16 C13 5.0062 -5.3196 -0.3339 C.ar 1 ****1 -0.0198 17 C14 4.0175 -5.2056 0.6452 C.ar 1 ****1 0.1219 18 C15 3.2192 -4.0605 0.6908 C.ar 1 ****1 0.0013 19 O2 3.9482 -6.2252 1.5567 O.3 1 ****1 -0.4951 20 C16 2.6448 -6.4787 2.0753 C.3 1 ****1 0.0788 21 H 4.5445 4.0634 -0.5858 H 1 ****1 0.0618 22 H 2.9014 5.1984 -1.9615 H 1 ****1 0.0618 23 H 0.8077 4.1061 -2.5118 H 1 ****1 0.0630 24 H 4.1214 1.8044 0.1788 H 1 ****1 0.0636 25 H -1.9254 0.7288 -2.2914 H 1 ****1 0.1232 26 H 1.2131 0.0664 0.2276 H 1 ****1 0.1564 27 H 1.8183 -1.9205 0.4654 H 1 ****1 0.1564 28 H 4.4035 -2.4913 -2.0125 H 1 ****1 0.0636 29 H 5.8452 -4.4379 -2.0560 H 1 ****1 0.0619 30 H 5.6381 -6.1355 -0.3356 H 1 ****1 0.0654 31 H 2.4938 -3.9695 1.4191 H 1 ****1 0.0673 32 H 2.6903 -7.2869 2.7750 H 1 ****1 0.0660 33 H 1.9860 -6.7381 1.2730 H 1 ****1 0.0660 34 H 2.2798 -5.6013 2.5670 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 17 19 1 20 18 13 ar 21 19 20 1 22 1 21 1 23 2 22 1 24 3 23 1 25 6 24 1 26 8 25 1 27 9 26 1 28 11 27 1 29 14 28 1 30 15 29 1 31 16 30 1 32 18 31 1 33 20 32 1 34 20 33 1 35 20 34 1 @MOLECULE DC-LH-0000902 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5379 1.9859 1.7374 C.ar 1 ****1 -0.0555 2 C2 -0.1936 2.2981 1.9071 C.ar 1 ****1 -0.0608 3 C3 0.7999 1.4438 1.4204 C.ar 1 ****1 -0.0481 4 C4 0.4352 0.2597 0.7495 C.ar 1 ****1 0.0517 5 C5 -0.9213 -0.0613 0.6167 C.ar 1 ****1 0.2180 6 C6 -1.9266 0.8058 1.0915 C.ar 1 ****1 0.0103 7 C7 1.1806 -0.7569 0.1005 C.2 1 ****1 0.0153 8 C8 0.2853 -1.6358 -0.4565 C.2 1 ****1 0.1759 9 N1 -0.9974 -1.2703 -0.0861 N.am 1 ****1 -0.0849 10 C9 -2.1417 -2.0378 -0.3934 C.2 1 ****1 0.4905 11 O1 -2.2122 -2.5863 -1.4778 O.2 1 ****1 -0.1974 12 N2 -2.9655 -2.1158 0.7098 N.am 1 ****1 -0.2259 13 C10 -4.2023 -2.7840 0.7913 C.ar 1 ****1 0.0426 14 C11 -4.8114 -3.4217 -0.2892 C.ar 1 ****1 -0.0401 15 C12 -6.0798 -3.9865 -0.1447 C.ar 1 ****1 -0.0566 16 C13 -6.7390 -3.9203 1.0817 C.ar 1 ****1 -0.0198 17 C14 -6.1222 -3.3256 2.1808 C.ar 1 ****1 0.1219 18 C15 -4.8549 -2.7585 2.0330 C.ar 1 ****1 0.0015 19 O2 -6.8673 -3.2930 3.3278 O.3 1 ****1 -0.4951 20 C16 -6.1343 -3.2728 4.5478 C.3 1 ****1 0.0788 21 H -2.2592 2.6330 2.0925 H 1 ****1 0.0620 22 H 0.0726 3.1671 2.3960 H 1 ****1 0.0618 23 H 1.7960 1.6792 1.5519 H 1 ****1 0.0626 24 H -2.9249 0.5763 0.9661 H 1 ****1 0.0683 25 H 2.2094 -0.8240 0.0551 H 1 ****1 0.0685 26 H 0.5294 -2.4401 -1.0554 H 1 ****1 0.1376 27 H -2.6571 -1.6571 1.5245 H 1 ****1 0.1610 28 H -4.3236 -3.4762 -1.1971 H 1 ****1 0.0636 29 H -6.5301 -4.4537 -0.9471 H 1 ****1 0.0619 30 H -7.6885 -4.3136 1.1763 H 1 ****1 0.0654 31 H -4.3943 -2.3169 2.8441 H 1 ****1 0.0673 32 H -6.8154 -3.2480 5.3727 H 1 ****1 0.0660 33 H -5.5100 -2.4043 4.5745 H 1 ****1 0.0660 34 H -5.5266 -4.1511 4.6134 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 1 21 18 13 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 18 31 1 34 20 32 1 35 20 33 1 36 20 34 1 @MOLECULE DC-LH-0000903 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1737 -0.0013 -1.3284 C.ar 1 ****1 -0.0599 2 C2 -2.4971 -0.0924 0.0207 C.ar 1 ****1 -0.0605 3 C3 -1.4903 -0.3192 0.9600 C.ar 1 ****1 -0.0445 4 C4 -0.1575 -0.4730 0.5572 C.ar 1 ****1 0.0459 5 C5 0.1708 -0.4188 -0.8017 C.ar 1 ****1 0.0502 6 C6 -0.8461 -0.1526 -1.7363 C.ar 1 ****1 -0.0392 7 C7 0.8290 -0.5059 1.5969 C.1 1 ****1 -0.0678 8 C8 1.6293 -0.4744 2.4820 C.1 1 ****1 -0.1138 9 N1 1.4794 -0.4771 -1.3110 N.am 1 ****1 -0.2681 10 C9 2.5524 -1.2802 -1.0390 C.2 1 ****1 0.3082 11 N2 2.3375 -2.4093 -0.2838 N.am 1 ****1 -0.2687 12 O1 3.6085 -0.9884 -1.6006 O.2 1 ****1 -0.2522 13 C10 3.3154 -3.3825 0.0783 C.ar 1 ****1 0.0464 14 C11 4.6866 -3.0795 0.0322 C.ar 1 ****1 -0.0399 15 C12 5.6651 -4.0147 0.3904 C.ar 1 ****1 -0.0600 16 C13 5.2982 -5.2912 0.7848 C.ar 1 ****1 -0.0611 17 C14 3.9481 -5.6151 0.8494 C.ar 1 ****1 -0.0483 18 C15 2.9436 -4.6694 0.5215 C.ar 1 ****1 0.0760 19 C16 1.5230 -5.1447 0.6654 C.3 1 ****1 0.4191 20 F1 0.5777 -4.2187 0.3399 F 1 ****1 -0.1658 21 F2 1.2572 -6.2355 -0.1089 F 1 ****1 -0.1658 22 F3 1.2376 -5.5283 1.9432 F 1 ****1 -0.1658 23 H -2.9123 0.1776 -2.0266 H 1 ****1 0.0618 24 H -3.4778 0.0072 0.3262 H 1 ****1 0.0618 25 H -1.7302 -0.3742 1.9623 H 1 ****1 0.0630 26 H -0.6083 -0.0678 -2.7369 H 1 ****1 0.0636 27 H 2.2958 -0.4482 3.2191 H 1 ****1 0.1232 28 H 1.6605 0.1976 -2.0047 H 1 ****1 0.1564 29 H 1.4195 -2.5606 0.0381 H 1 ****1 0.1564 30 H 4.9814 -2.1393 -0.2748 H 1 ****1 0.0636 31 H 6.6627 -3.7524 0.3607 H 1 ****1 0.0618 32 H 6.0167 -5.9912 1.0269 H 1 ****1 0.0618 33 H 3.6705 -6.5649 1.1425 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 18 19 1 21 19 20 1 22 19 21 1 23 19 22 1 24 1 23 1 25 2 24 1 26 3 25 1 27 6 26 1 28 8 27 1 29 9 28 1 30 11 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 @MOLECULE DC-LH-0000904 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3787 -2.3434 3.1359 C.ar 1 ****1 -0.0555 2 C2 2.4843 -1.6195 2.7072 C.ar 1 ****1 -0.0608 3 C3 2.3860 -0.7391 1.6211 C.ar 1 ****1 -0.0481 4 C4 1.1540 -0.5932 0.9506 C.ar 1 ****1 0.0517 5 C5 0.0722 -1.3686 1.3628 C.ar 1 ****1 0.2180 6 C6 0.1589 -2.2318 2.4723 C.ar 1 ****1 0.0103 7 C7 0.7007 0.2121 -0.1261 C.2 1 ****1 0.0153 8 C8 -0.6305 -0.0785 -0.3430 C.2 1 ****1 0.1759 9 N1 -1.0043 -1.1032 0.5173 N.am 1 ****1 -0.0849 10 C9 -2.2059 -1.8439 0.5163 C.2 1 ****1 0.4905 11 O1 -2.1509 -3.0221 0.8518 O.2 1 ****1 -0.1974 12 N2 -3.3132 -1.0901 0.1728 N.am 1 ****1 -0.2255 13 C10 -4.6506 -1.5746 0.1246 C.ar 1 ****1 0.0507 14 C11 -4.9502 -2.9168 0.4170 C.ar 1 ****1 -0.0397 15 C12 -6.2493 -3.4206 0.3401 C.ar 1 ****1 -0.0600 16 C13 -7.2880 -2.5934 -0.0477 C.ar 1 ****1 -0.0611 17 C14 -7.0248 -1.2548 -0.3246 C.ar 1 ****1 -0.0483 18 C15 -5.7160 -0.7222 -0.2255 C.ar 1 ****1 0.0761 19 C16 -5.5658 0.7507 -0.4988 C.3 1 ****1 0.4191 20 F1 -4.2905 1.2166 -0.3536 F 1 ****1 -0.1658 21 F2 -5.9400 1.0919 -1.7631 F 1 ****1 -0.1658 22 F3 -6.3303 1.5132 0.3329 F 1 ****1 -0.1658 23 H 1.4617 -2.9689 3.9526 H 1 ****1 0.0620 24 H 3.3876 -1.7313 3.1936 H 1 ****1 0.0618 25 H 3.2108 -0.2003 1.3138 H 1 ****1 0.0626 26 H -0.6635 -2.7700 2.7869 H 1 ****1 0.0683 27 H 1.2668 0.8947 -0.6539 H 1 ****1 0.0685 28 H -1.2452 0.3870 -1.0289 H 1 ****1 0.1376 29 H -3.1648 -0.1443 -0.0563 H 1 ****1 0.1610 30 H -4.1848 -3.5497 0.6975 H 1 ****1 0.0636 31 H -6.4349 -4.4089 0.5722 H 1 ****1 0.0618 32 H -8.2473 -2.9645 -0.1307 H 1 ****1 0.0618 33 H -7.8008 -0.6366 -0.6086 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 18 19 1 22 19 20 1 23 19 21 1 24 19 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 12 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 @MOLECULE DC-LH-0000905 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.1568 -0.6154 2.3606 C.ar 1 ****1 -0.0599 2 C2 7.3676 0.7549 2.2148 C.ar 1 ****1 -0.0605 3 C3 6.5217 1.5095 1.3991 C.ar 1 ****1 -0.0445 4 C4 5.4583 0.8971 0.7293 C.ar 1 ****1 0.0459 5 C5 5.2239 -0.4764 0.9011 C.ar 1 ****1 0.0502 6 C6 6.0850 -1.2308 1.7098 C.ar 1 ****1 -0.0392 7 C7 4.5624 1.7135 -0.0446 C.1 1 ****1 -0.0678 8 C8 3.7721 2.3637 -0.6624 C.1 1 ****1 -0.1138 9 N1 4.1160 -1.0942 0.2621 N.am 1 ****1 -0.2681 10 C9 3.1662 -1.7759 1.0166 C.2 1 ****1 0.3082 11 N2 2.1700 -2.2824 0.1948 N.am 1 ****1 -0.2686 12 O1 3.2245 -1.8806 2.2352 O.2 1 ****1 -0.2522 13 C10 0.9798 -2.9522 0.5901 C.ar 1 ****1 0.0425 14 C11 0.5948 -2.9850 1.9382 C.ar 1 ****1 -0.0398 15 C12 -0.5942 -3.5844 2.3377 C.ar 1 ****1 -0.0594 16 C13 -1.4395 -4.1389 1.3895 C.ar 1 ****1 -0.0539 17 C14 -1.0981 -4.1254 0.0335 C.ar 1 ****1 -0.0161 18 C15 0.1324 -3.5557 -0.3971 C.ar 1 ****1 0.0034 19 C16 -1.9971 -4.6787 -0.8902 C.ar 1 ****1 -0.0540 20 C17 -1.7032 -4.7079 -2.2488 C.ar 1 ****1 -0.0612 21 C18 -0.4917 -4.2026 -2.6970 C.ar 1 ****1 -0.0611 22 C19 0.4138 -3.6395 -1.7883 C.ar 1 ****1 -0.0523 23 H 7.7929 -1.1754 2.9495 H 1 ****1 0.0618 24 H 8.1492 1.2119 2.7100 H 1 ****1 0.0618 25 H 6.6822 2.5231 1.2904 H 1 ****1 0.0630 26 H 5.9266 -2.2441 1.8247 H 1 ****1 0.0636 27 H 3.1150 2.9044 -1.1761 H 1 ****1 0.1232 28 H 4.0200 -1.0401 -0.7162 H 1 ****1 0.1564 29 H 2.3023 -2.1644 -0.7736 H 1 ****1 0.1564 30 H 1.2071 -2.5549 2.6488 H 1 ****1 0.0636 31 H -0.8469 -3.6165 3.3378 H 1 ****1 0.0618 32 H -2.3303 -4.5664 1.6873 H 1 ****1 0.0624 33 H -2.8913 -5.0706 -0.5558 H 1 ****1 0.0624 34 H -2.3816 -5.1027 -2.9189 H 1 ****1 0.0618 35 H -0.2570 -4.2416 -3.7013 H 1 ****1 0.0618 36 H 1.3128 -3.2741 -2.1396 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 17 19 ar 20 18 13 ar 21 19 20 ar 22 20 21 ar 23 21 22 ar 24 22 18 ar 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 8 27 1 30 9 28 1 31 11 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 19 33 1 36 20 34 1 37 21 35 1 38 22 36 1 @MOLECULE DC-LH-0000906 36 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2811 0.2169 2.2609 C.ar 1 ****1 -0.0555 2 C2 -2.6282 1.4098 1.6365 C.ar 1 ****1 -0.0608 3 C3 -2.8940 1.4366 0.2704 C.ar 1 ****1 -0.0481 4 C4 -2.8034 0.2480 -0.4854 C.ar 1 ****1 0.0517 5 C5 -2.4670 -0.9554 0.1593 C.ar 1 ****1 0.2180 6 C6 -2.1866 -0.9794 1.5404 C.ar 1 ****1 0.0103 7 C7 -2.9567 -0.0262 -1.8650 C.2 1 ****1 0.0153 8 C8 -2.6610 -1.3503 -2.0535 C.2 1 ****1 0.1759 9 N1 -2.4019 -1.9471 -0.8269 N.am 1 ****1 -0.0849 10 C9 -2.0898 -3.3210 -0.7108 C.2 1 ****1 0.4905 11 O1 -1.5027 -3.8563 -1.6398 O.2 1 ****1 -0.1974 12 N2 -2.6434 -3.8823 0.4246 N.am 1 ****1 -0.2255 13 C10 -2.6038 -5.2615 0.7832 C.ar 1 ****1 0.0468 14 C11 -1.7823 -6.1597 0.0853 C.ar 1 ****1 -0.0397 15 C12 -1.7521 -7.5124 0.4083 C.ar 1 ****1 -0.0594 16 C13 -2.5371 -7.9937 1.4466 C.ar 1 ****1 -0.0539 17 C14 -3.3600 -7.1313 2.1796 C.ar 1 ****1 -0.0161 18 C15 -3.4107 -5.7442 1.8649 C.ar 1 ****1 0.0035 19 C16 -4.1327 -7.6587 3.2272 C.ar 1 ****1 -0.0540 20 C17 -4.9670 -6.8426 3.9848 C.ar 1 ****1 -0.0612 21 C18 -5.0409 -5.4880 3.6989 C.ar 1 ****1 -0.0611 22 C19 -4.2774 -4.9467 2.6575 C.ar 1 ****1 -0.0523 23 H -2.0894 0.2136 3.2749 H 1 ****1 0.0620 24 H -2.6890 2.2796 2.1886 H 1 ****1 0.0618 25 H -3.1567 2.3228 -0.1885 H 1 ****1 0.0626 26 H -1.9180 -1.8585 2.0095 H 1 ****1 0.0683 27 H -3.2391 0.6471 -2.5944 H 1 ****1 0.0685 28 H -2.6349 -1.8303 -2.9667 H 1 ****1 0.1376 29 H -3.1081 -3.2732 1.0429 H 1 ****1 0.1610 30 H -1.1886 -5.8098 -0.6830 H 1 ****1 0.0636 31 H -1.1467 -8.1572 -0.1235 H 1 ****1 0.0618 32 H -2.5137 -8.9985 1.6807 H 1 ****1 0.0624 33 H -4.0808 -8.6675 3.4384 H 1 ****1 0.0624 34 H -5.5269 -7.2428 4.7538 H 1 ****1 0.0618 35 H -5.6598 -4.8774 4.2549 H 1 ****1 0.0618 36 H -4.3469 -3.9362 2.4599 H 1 ****1 0.0624 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 17 19 ar 21 18 13 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 18 ar 26 1 23 1 27 2 24 1 28 3 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 12 29 1 33 14 30 1 34 15 31 1 35 16 32 1 36 19 33 1 37 20 34 1 38 21 35 1 39 22 36 1 @MOLECULE DC-LH-0000907 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.0582 -9.3744 4.7695 C.ar 1 ****1 -0.0599 2 C2 5.3938 -9.7498 4.8786 C.ar 1 ****1 -0.0605 3 C3 6.3349 -9.1957 4.0134 C.ar 1 ****1 -0.0445 4 C4 5.9441 -8.2668 3.0324 C.ar 1 ****1 0.0459 5 C5 4.5979 -7.8549 2.9392 C.ar 1 ****1 0.0502 6 C6 3.6664 -8.4230 3.8187 C.ar 1 ****1 -0.0392 7 C7 6.9956 -7.7050 2.2140 C.1 1 ****1 -0.0678 8 C8 7.9163 -7.2577 1.6163 C.1 1 ****1 -0.1138 9 N1 4.1664 -6.9595 1.9157 N.am 1 ****1 -0.2681 10 C9 3.1758 -5.9794 2.0557 C.2 1 ****1 0.3082 11 N2 2.9657 -5.2801 0.8514 N.am 1 ****1 -0.2687 12 O1 2.5916 -5.7383 3.1063 O.2 1 ****1 -0.2522 13 C10 1.8129 -4.4348 0.6832 C.ar 1 ****1 0.0416 14 C11 0.5619 -4.9712 0.2192 C.ar 1 ****1 -0.0233 15 C12 -0.5287 -4.0880 0.0573 C.ar 1 ****1 -0.0565 16 C13 -0.4177 -2.7324 0.3036 C.ar 1 ****1 -0.0611 17 C14 0.8024 -2.2111 0.6931 C.ar 1 ****1 -0.0565 18 C15 1.9478 -3.0193 0.8649 C.ar 1 ****1 -0.0233 19 C16 3.2746 -2.3028 1.1635 C.3 1 ****1 -0.0198 20 C17 0.3201 -6.4390 -0.1602 C.3 1 ****1 -0.0198 21 C18 -1.1241 -6.9584 0.0582 C.3 1 ****1 -0.0586 22 C19 0.6504 -6.6798 -1.6403 C.3 1 ****1 -0.0586 23 C20 3.3780 -0.8857 0.5399 C.3 1 ****1 -0.0586 24 C21 3.5444 -2.1536 2.6624 C.3 1 ****1 -0.0586 25 H 3.3529 -9.7990 5.3919 H 1 ****1 0.0618 26 H 5.6849 -10.4333 5.5949 H 1 ****1 0.0618 27 H 7.3268 -9.4692 4.0931 H 1 ****1 0.0630 28 H 2.6766 -8.1360 3.7651 H 1 ****1 0.0636 29 H 8.6884 -6.8825 1.1151 H 1 ****1 0.1232 30 H 4.6021 -7.0371 1.0363 H 1 ****1 0.1564 31 H 3.6146 -5.3703 0.1165 H 1 ****1 0.1564 32 H -1.4367 -4.4667 -0.2547 H 1 ****1 0.0621 33 H -1.2378 -2.1150 0.1978 H 1 ****1 0.0618 34 H 0.8786 -1.1962 0.8642 H 1 ****1 0.0621 35 H 4.0037 -2.9432 0.7127 H 1 ****1 0.0344 36 H 0.9653 -6.9748 0.5044 H 1 ****1 0.0344 37 H -1.7928 -6.4385 -0.5955 H 1 ****1 0.0235 38 H -1.4144 -6.7886 1.0740 H 1 ****1 0.0235 39 H -1.1620 -8.0067 -0.1531 H 1 ****1 0.0235 40 H -0.0257 -6.1199 -2.2522 H 1 ****1 0.0235 41 H 0.5530 -7.7219 -1.8626 H 1 ****1 0.0235 42 H 1.6539 -6.3652 -1.8376 H 1 ****1 0.0235 43 H 2.6494 -0.2440 0.9897 H 1 ****1 0.0235 44 H 3.1989 -0.9455 -0.5133 H 1 ****1 0.0235 45 H 4.3570 -0.4903 0.7133 H 1 ****1 0.0235 46 H 2.8066 -1.5109 3.0954 H 1 ****1 0.0235 47 H 4.5163 -1.7308 2.8094 H 1 ****1 0.0235 48 H 3.4991 -3.1148 3.1304 H 1 ****1 0.0235 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 14 20 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 19 18 1 22 19 23 1 23 19 24 1 24 20 21 1 25 20 22 1 26 1 25 1 27 2 26 1 28 3 27 1 29 6 28 1 30 8 29 1 31 9 30 1 32 11 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 19 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 47 24 46 1 48 24 47 1 49 24 48 1 @MOLECULE DC-LH-0000908 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6592 1.4418 2.3406 C.ar 1 ****1 -0.0555 2 C2 -0.8828 2.1948 1.4669 C.ar 1 ****1 -0.0608 3 C3 -0.2551 1.5967 0.3702 C.ar 1 ****1 -0.0481 4 C4 -0.4306 0.2199 0.1468 C.ar 1 ****1 0.0517 5 C5 -1.2233 -0.5228 1.0232 C.ar 1 ****1 0.2180 6 C6 -1.8476 0.0717 2.1381 C.ar 1 ****1 0.0103 7 C7 0.0534 -0.6792 -0.8451 C.2 1 ****1 0.0153 8 C8 -0.4968 -1.9149 -0.5841 C.2 1 ****1 0.1759 9 N1 -1.3302 -1.8194 0.5247 N.am 1 ****1 -0.0849 10 C9 -2.1902 -2.8164 1.0336 C.2 1 ****1 0.4905 11 O1 -2.3232 -2.9569 2.2379 O.2 1 ****1 -0.1974 12 N2 -2.8524 -3.4598 0.0002 N.am 1 ****1 -0.2255 13 C10 -3.6841 -4.5686 0.2309 C.ar 1 ****1 0.0459 14 C11 -3.1812 -5.8537 -0.0823 C.ar 1 ****1 -0.0231 15 C12 -4.0368 -6.9601 0.0727 C.ar 1 ****1 -0.0565 16 C13 -5.3452 -6.7937 0.5091 C.ar 1 ****1 -0.0611 17 C14 -5.8328 -5.5323 0.8016 C.ar 1 ****1 -0.0565 18 C15 -5.0232 -4.3865 0.6646 C.ar 1 ****1 -0.0231 19 C16 -5.6541 -3.0232 0.9168 C.3 1 ****1 -0.0198 20 C17 -1.7221 -6.0840 -0.4681 C.3 1 ****1 -0.0198 21 C18 -0.8973 -6.4154 0.7793 C.3 1 ****1 -0.0586 22 C19 -1.5243 -7.1673 -1.5374 C.3 1 ****1 -0.0586 23 C20 -6.8324 -2.7673 -0.0503 C.3 1 ****1 -0.0586 24 C21 -6.1366 -2.8761 2.3631 C.3 1 ****1 -0.0586 25 H -2.1032 1.9015 3.1510 H 1 ****1 0.0620 26 H -0.7686 3.2075 1.6299 H 1 ****1 0.0618 27 H 0.3299 2.1590 -0.2675 H 1 ****1 0.0626 28 H -2.4259 -0.4872 2.7849 H 1 ****1 0.0683 29 H 0.6977 -0.4480 -1.6174 H 1 ****1 0.0685 30 H -0.3187 -2.7751 -1.1257 H 1 ****1 0.1376 31 H -2.7371 -3.1310 -0.9206 H 1 ****1 0.1610 32 H -3.6877 -7.9075 -0.1406 H 1 ****1 0.0621 33 H -5.9581 -7.6171 0.6160 H 1 ****1 0.0618 34 H -6.8069 -5.4284 1.1261 H 1 ****1 0.0621 35 H -4.8908 -2.2943 0.7409 H 1 ****1 0.0344 36 H -1.3804 -5.1700 -0.9072 H 1 ****1 0.0344 37 H -1.2498 -7.3306 1.2071 H 1 ****1 0.0235 38 H -0.9984 -5.6254 1.4939 H 1 ****1 0.0235 39 H 0.1323 -6.5216 0.5082 H 1 ****1 0.0235 40 H -1.8508 -8.1112 -1.1535 H 1 ****1 0.0235 41 H -0.4880 -7.2271 -1.7971 H 1 ****1 0.0235 42 H -2.0962 -6.9188 -2.4069 H 1 ****1 0.0235 43 H -7.5990 -3.4937 0.1214 H 1 ****1 0.0235 44 H -6.4879 -2.8442 -1.0604 H 1 ****1 0.0235 45 H -7.2260 -1.7867 0.1186 H 1 ****1 0.0235 46 H -6.9018 -3.5979 2.5590 H 1 ****1 0.0235 47 H -6.5292 -1.8915 2.5097 H 1 ****1 0.0235 48 H -5.3160 -3.0359 3.0309 H 1 ****1 0.0235 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 14 20 1 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 19 18 1 23 19 23 1 24 19 24 1 25 20 21 1 26 20 22 1 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 12 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 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 48 24 46 1 49 24 47 1 50 24 48 1 @MOLECULE DC-LH-0000909 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0815 0.0574 3.8441 C.ar 1 ****1 -0.0599 2 C2 -0.1743 0.6633 3.8365 C.ar 1 ****1 -0.0605 3 C3 -0.7784 1.0036 2.6310 C.ar 1 ****1 -0.0445 4 C4 -0.1405 0.7256 1.4131 C.ar 1 ****1 0.0459 5 C5 1.1249 0.0872 1.4196 C.ar 1 ****1 0.0502 6 C6 1.7279 -0.2332 2.6390 C.ar 1 ****1 -0.0392 7 C7 -0.8286 1.0278 0.2108 C.1 1 ****1 -0.0678 8 C8 -1.4296 1.2401 -0.8175 C.1 1 ****1 -0.1138 9 N1 1.7583 -0.1995 0.1883 N.am 1 ****1 -0.2681 10 C9 2.4222 -1.3914 -0.0863 C.2 1 ****1 0.3081 11 N2 2.9090 -1.3510 -1.3829 N.am 1 ****1 -0.2691 12 O1 2.5199 -2.3349 0.6875 O.2 1 ****1 -0.2522 13 C10 3.5308 -2.3785 -2.1168 C.ar 1 ****1 0.0376 14 C11 3.7305 -3.6715 -1.6470 C.ar 1 ****1 -0.0223 15 C12 4.3813 -4.5751 -2.4745 C.ar 1 ****1 0.0293 16 N3 4.8203 -4.2832 -3.7187 N.ar 1 ****1 -0.2631 17 C13 4.5954 -3.0300 -4.1574 C.ar 1 ****1 0.0293 18 C14 3.9624 -2.0560 -3.4044 C.ar 1 ****1 -0.0223 19 H 1.5347 -0.1770 4.7411 H 1 ****1 0.0618 20 H -0.6566 0.8597 4.7275 H 1 ****1 0.0618 21 H -1.7021 1.4637 2.6325 H 1 ****1 0.0630 22 H 2.6549 -0.6866 2.6499 H 1 ****1 0.0636 23 H -1.9233 1.4147 -1.6623 H 1 ****1 0.1232 24 H 1.7277 0.4859 -0.5178 H 1 ****1 0.1564 25 H 2.8066 -0.4915 -1.8520 H 1 ****1 0.1564 26 H 3.4038 -3.9514 -0.7089 H 1 ****1 0.0651 27 H 4.5401 -5.5303 -2.1174 H 1 ****1 0.0830 28 H 4.9125 -2.7820 -5.1076 H 1 ****1 0.0830 29 H 3.8124 -1.1096 -3.7877 H 1 ****1 0.0651 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 ar 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 13 ar 20 1 19 1 21 2 20 1 22 3 21 1 23 6 22 1 24 8 23 1 25 9 24 1 26 11 25 1 27 14 26 1 28 15 27 1 29 17 28 1 30 18 29 1 @MOLECULE DC-LH-0000910 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4174 -0.2896 -0.3000 C.ar 1 ****1 -0.0555 2 C2 2.3642 1.0989 -0.3370 C.ar 1 ****1 -0.0608 3 C3 1.1448 1.7665 -0.2108 C.ar 1 ****1 -0.0481 4 C4 -0.0429 1.0232 -0.0504 C.ar 1 ****1 0.0517 5 C5 0.0179 -0.3738 -0.0747 C.ar 1 ****1 0.2180 6 C6 1.2508 -1.0491 -0.1693 C.ar 1 ****1 0.0103 7 C7 -1.3925 1.3907 0.1789 C.2 1 ****1 0.0153 8 C8 -2.1166 0.2305 0.3221 C.2 1 ****1 0.1759 9 N1 -1.2928 -0.8503 0.0474 N.am 1 ****1 -0.0849 10 C9 -1.7756 -2.1658 -0.1095 C.2 1 ****1 0.4905 11 O1 -2.7409 -2.5258 0.5439 O.2 1 ****1 -0.1974 12 N2 -1.1112 -2.8135 -1.1320 N.am 1 ****1 -0.2260 13 C10 -1.4043 -4.0969 -1.6381 C.ar 1 ****1 0.0420 14 C11 -2.3073 -4.9742 -1.0474 C.ar 1 ****1 -0.0221 15 C12 -2.5062 -6.2110 -1.6399 C.ar 1 ****1 0.0293 16 N3 -1.8752 -6.6204 -2.7610 N.ar 1 ****1 -0.2631 17 C13 -1.0076 -5.7518 -3.3166 C.ar 1 ****1 0.0293 18 C14 -0.7408 -4.4944 -2.7998 C.ar 1 ****1 -0.0221 19 H 3.3300 -0.7662 -0.3698 H 1 ****1 0.0620 20 H 3.2339 1.6409 -0.4590 H 1 ****1 0.0618 21 H 1.1126 2.7977 -0.2347 H 1 ****1 0.0626 22 H 1.2918 -2.0799 -0.1428 H 1 ****1 0.0683 23 H -1.7635 2.3524 0.2292 H 1 ****1 0.0685 24 H -3.1115 0.1736 0.5903 H 1 ****1 0.1376 25 H -0.3598 -2.3327 -1.5484 H 1 ****1 0.1610 26 H -2.8166 -4.7108 -0.1894 H 1 ****1 0.0651 27 H -3.1772 -6.8582 -1.1974 H 1 ****1 0.0830 28 H -0.5139 -6.0396 -4.1759 H 1 ****1 0.0830 29 H -0.0664 -3.8658 -3.2635 H 1 ****1 0.0651 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 13 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 12 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 @MOLECULE DC-LH-0000911 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5446 3.0017 0.0402 C.ar 1 ****1 0.1252 2 C2 -0.1945 3.1359 1.2100 C.ar 1 ****1 -0.0252 3 C3 -0.3060 2.0532 2.0730 C.ar 1 ****1 -0.0418 4 C4 0.3010 0.8254 1.7631 C.ar 1 ****1 0.0461 5 C5 1.0596 0.6996 0.5706 C.ar 1 ****1 0.0529 6 C6 1.1796 1.8017 -0.2806 C.ar 1 ****1 -0.0040 7 C7 0.1923 -0.2241 2.7453 C.1 1 ****1 -0.0678 8 C8 0.1358 -1.0344 3.6114 C.1 1 ****1 -0.1138 9 N1 1.6433 -0.5477 0.2265 N.am 1 ****1 -0.2683 10 C9 2.9693 -0.6658 -0.1450 C.2 1 ****1 0.3042 11 N2 3.2903 -1.9814 -0.4099 N.am 1 ****1 -0.2950 12 O1 3.7875 0.2440 -0.1834 O.2 1 ****1 -0.2525 13 C10 4.6602 -2.3154 -0.7345 C.3 1 ****1 0.0383 14 F1 0.6352 4.0449 -0.7952 F 1 ****1 -0.2054 15 C11 4.8182 -3.7826 -1.0419 C.ar 1 ****1 -0.0303 16 C12 4.6799 -4.2479 -2.3584 C.ar 1 ****1 -0.0571 17 C13 4.8338 -5.6038 -2.6557 C.ar 1 ****1 -0.0615 18 C14 5.1182 -6.5123 -1.6391 C.ar 1 ****1 -0.0617 19 C15 5.2466 -6.0655 -0.3243 C.ar 1 ****1 -0.0615 20 C16 5.0922 -4.7081 -0.0247 C.ar 1 ****1 -0.0571 21 H -0.6559 4.0312 1.4350 H 1 ****1 0.0646 22 H -0.8401 2.1521 2.9505 H 1 ****1 0.0631 23 H 1.7374 1.7278 -1.1457 H 1 ****1 0.0665 24 H 0.0884 -1.7128 4.3364 H 1 ****1 0.1232 25 H 1.0838 -1.3573 0.2533 H 1 ****1 0.1564 26 H 2.5986 -2.6812 -0.3785 H 1 ****1 0.1506 27 H 5.2846 -2.0663 0.0980 H 1 ****1 0.0512 28 H 4.9419 -1.7600 -1.6046 H 1 ****1 0.0512 29 H 4.4621 -3.5810 -3.1152 H 1 ****1 0.0621 30 H 4.7367 -5.9326 -3.6291 H 1 ****1 0.0618 31 H 5.2337 -7.5141 -1.8583 H 1 ****1 0.0618 32 H 5.4562 -6.7383 0.4296 H 1 ****1 0.0618 33 H 5.1806 -4.3854 0.9516 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 14 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 5 9 1 9 6 1 ar 10 7 8 3 11 9 10 am 12 10 11 am 13 10 12 2 14 11 13 1 15 13 15 1 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 15 ar 22 2 21 1 23 3 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 13 27 1 29 13 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 19 32 1 34 20 33 1 @MOLECULE DC-LH-0000912 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6928 -3.6698 0.5297 C.ar 1 ****1 0.1297 2 C2 3.7377 -2.8158 0.2126 C.ar 1 ****1 -0.0255 3 C3 3.4796 -1.4771 -0.1014 C.ar 1 ****1 -0.0454 4 C4 2.1496 -1.0049 -0.0950 C.ar 1 ****1 0.0519 5 C5 1.1159 -1.8828 0.2513 C.ar 1 ****1 0.2207 6 C6 1.3709 -3.2336 0.5548 C.ar 1 ****1 0.0454 7 C7 1.5564 0.2468 -0.4021 C.2 1 ****1 0.0153 8 C8 0.1940 0.0973 -0.2973 C.2 1 ****1 0.1759 9 N1 -0.0862 -1.1813 0.1511 N.am 1 ****1 -0.0851 10 C9 -1.3843 -1.6639 0.4209 C.2 1 ****1 0.4865 11 O1 -2.3095 -1.3953 -0.3169 O.2 1 ****1 -0.1977 12 N2 -1.4177 -2.3301 1.6242 N.am 1 ****1 -0.2519 13 C10 -2.6596 -2.8234 2.1700 C.3 1 ****1 0.0426 14 C11 -2.4388 -3.3569 3.5614 C.ar 1 ****1 -0.0301 15 C12 -2.0485 -4.6888 3.7603 C.ar 1 ****1 -0.0571 16 C13 -1.7598 -5.1592 5.0431 C.ar 1 ****1 -0.0615 17 C14 -1.8474 -4.3020 6.1382 C.ar 1 ****1 -0.0617 18 C15 -2.2393 -2.9776 5.9545 C.ar 1 ****1 -0.0615 19 C16 -2.5357 -2.5067 4.6735 C.ar 1 ****1 -0.0571 20 F1 2.9568 -4.9531 0.8103 F 1 ****1 -0.2053 21 H 4.7077 -3.1682 0.2081 H 1 ****1 0.0646 22 H 4.2562 -0.8393 -0.3361 H 1 ****1 0.0626 23 H 0.6017 -3.8806 0.7888 H 1 ****1 0.0712 24 H 2.0569 1.1123 -0.6576 H 1 ****1 0.0685 25 H -0.5069 0.8220 -0.5177 H 1 ****1 0.1376 26 H -0.5801 -2.4729 2.1215 H 1 ****1 0.1551 27 H -3.0338 -3.6076 1.5456 H 1 ****1 0.0514 28 H -3.3668 -2.0214 2.2109 H 1 ****1 0.0514 29 H -1.9740 -5.3266 2.9523 H 1 ****1 0.0621 30 H -1.4811 -6.1433 5.1803 H 1 ****1 0.0618 31 H -1.6222 -4.6477 7.0842 H 1 ****1 0.0618 32 H -2.3107 -2.3438 6.7659 H 1 ****1 0.0618 33 H -2.8282 -1.5256 4.5437 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 1 20 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 14 13 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000913 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1848 3.1876 -0.8561 C.ar 1 ****1 -0.0570 2 C2 2.5841 3.9348 0.1629 C.ar 1 ****1 -0.0492 3 C3 1.8814 3.2638 1.1706 C.ar 1 ****1 -0.0416 4 C4 1.7596 1.8663 1.1550 C.ar 1 ****1 0.0461 5 C5 2.3540 1.1241 0.1195 C.ar 1 ****1 0.0502 6 C6 3.0835 1.7916 -0.8705 C.ar 1 ****1 -0.0390 7 C7 1.0806 1.2404 2.2600 C.1 1 ****1 -0.0678 8 C8 0.5482 0.7628 3.2133 C.1 1 ****1 -0.1138 9 N1 2.1456 -0.2749 0.0183 N.am 1 ****1 -0.2684 10 C9 3.2021 -1.1676 -0.0262 C.2 1 ****1 0.3042 11 N2 2.7517 -2.4703 -0.0109 N.am 1 ****1 -0.2950 12 O1 4.3894 -0.8696 -0.0323 O.2 1 ****1 -0.2525 13 C10 3.6769 -3.5836 -0.0851 C.3 1 ****1 0.0383 14 C11 3.0103 -4.8668 0.3490 C.ar 1 ****1 -0.0303 15 C12 2.3679 -5.6996 -0.5797 C.ar 1 ****1 -0.0571 16 C13 1.7223 -6.8670 -0.1607 C.ar 1 ****1 -0.0615 17 C14 1.7029 -7.2102 1.1898 C.ar 1 ****1 -0.0617 18 C15 2.3386 -6.3927 2.1217 C.ar 1 ****1 -0.0615 19 C16 2.9889 -5.2286 1.7044 C.ar 1 ****1 -0.0571 20 C17 2.6317 5.4341 0.1356 C.3 1 ****1 -0.0397 21 H 3.7074 3.6700 -1.6039 H 1 ****1 0.0621 22 H 1.4471 3.8042 1.9351 H 1 ****1 0.0633 23 H 3.5497 1.2513 -1.6160 H 1 ****1 0.0637 24 H 0.1041 0.3645 4.0084 H 1 ****1 0.1232 25 H 1.2246 -0.6204 -0.0213 H 1 ****1 0.1564 26 H 1.7853 -2.6475 0.0516 H 1 ****1 0.1506 27 H 4.5120 -3.3886 0.5547 H 1 ****1 0.0512 28 H 4.0009 -3.6923 -1.0991 H 1 ****1 0.0512 29 H 2.3718 -5.4484 -1.5806 H 1 ****1 0.0621 30 H 1.2590 -7.4759 -0.8533 H 1 ****1 0.0618 31 H 1.2189 -8.0677 1.4988 H 1 ****1 0.0618 32 H 2.3292 -6.6474 3.1218 H 1 ****1 0.0618 33 H 3.4583 -4.6285 2.4005 H 1 ****1 0.0621 34 H 3.2121 5.7573 -0.7032 H 1 ****1 0.0278 35 H 3.0792 5.7933 1.0387 H 1 ****1 0.0278 36 H 1.6376 5.8210 0.0517 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 5 9 1 9 6 1 ar 10 7 8 3 11 9 10 am 12 10 11 am 13 10 12 2 14 11 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 1 21 1 23 3 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 13 27 1 29 13 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 35 20 34 1 36 20 35 1 37 20 36 1 @MOLECULE DC-LH-0000914 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2592 0.1296 3.8203 C.ar 1 ****1 -0.0526 2 C2 -0.8592 1.4294 3.5046 C.ar 1 ****1 -0.0495 3 C3 -0.5274 1.7474 2.1783 C.ar 1 ****1 -0.0452 4 C4 -0.6184 0.7653 1.1710 C.ar 1 ****1 0.0520 5 C5 -1.1048 -0.5048 1.4983 C.ar 1 ****1 0.2180 6 C6 -1.3960 -0.8517 2.8307 C.ar 1 ****1 0.0105 7 C7 -0.2811 0.7504 -0.2058 C.2 1 ****1 0.0153 8 C8 -0.5447 -0.5105 -0.6814 C.2 1 ****1 0.1759 9 N1 -1.1756 -1.2420 0.3127 N.am 1 ****1 -0.0852 10 C9 -1.8056 -2.4834 0.0721 C.2 1 ****1 0.4865 11 O1 -1.4017 -3.2200 -0.8089 O.2 1 ****1 -0.1977 12 N2 -2.9710 -2.6150 0.7953 N.am 1 ****1 -0.2519 13 C10 -3.9228 -3.6281 0.4050 C.3 1 ****1 0.0426 14 C11 -5.1441 -3.5656 1.2803 C.ar 1 ****1 -0.0301 15 C12 -5.1155 -4.1262 2.5642 C.ar 1 ****1 -0.0571 16 C13 -6.2230 -4.0235 3.4059 C.ar 1 ****1 -0.0615 17 C14 -7.3679 -3.3568 2.9744 C.ar 1 ****1 -0.0617 18 C15 -7.4081 -2.7942 1.6997 C.ar 1 ****1 -0.0615 19 C16 -6.3004 -2.8946 0.8559 C.ar 1 ****1 -0.0571 20 C17 -0.7636 2.4878 4.5649 C.3 1 ****1 -0.0397 21 H -1.4581 -0.1131 4.8035 H 1 ****1 0.0622 22 H -0.2163 2.7021 1.9400 H 1 ****1 0.0628 23 H -1.7031 -1.8067 3.0728 H 1 ****1 0.0683 24 H 0.0939 1.5424 -0.7510 H 1 ****1 0.0685 25 H -0.3111 -0.8570 -1.6250 H 1 ****1 0.1376 26 H -3.1515 -2.0284 1.5650 H 1 ****1 0.1551 27 H -3.4699 -4.5928 0.5003 H 1 ****1 0.0514 28 H -4.2146 -3.4573 -0.6102 H 1 ****1 0.0514 29 H -4.2690 -4.6187 2.8893 H 1 ****1 0.0621 30 H -6.1943 -4.4416 4.3490 H 1 ****1 0.0618 31 H -8.1861 -3.2794 3.5986 H 1 ****1 0.0618 32 H -8.2574 -2.3031 1.3794 H 1 ****1 0.0618 33 H -6.3325 -2.4728 -0.0854 H 1 ****1 0.0621 34 H -1.0512 2.0740 5.5088 H 1 ****1 0.0278 35 H -1.4151 3.2999 4.3180 H 1 ****1 0.0278 36 H 0.2438 2.8438 4.6236 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 14 13 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 1 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 20 36 1 @MOLECULE DC-LH-0000915 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.4098 0.7877 3.5694 C.ar 1 ****1 -0.0416 2 C2 3.7752 2.0119 3.7651 C.ar 1 ****1 0.0422 3 C3 2.6009 2.3186 3.0759 C.ar 1 ****1 -0.0262 4 C4 2.0485 1.3854 2.2023 C.ar 1 ****1 0.0473 5 C5 2.6988 0.1658 1.9610 C.ar 1 ****1 0.0503 6 C6 3.8802 -0.1324 2.6607 C.ar 1 ****1 -0.0379 7 C7 0.8474 1.7504 1.4943 C.1 1 ****1 -0.0678 8 C8 -0.1363 2.0708 0.8598 C.1 1 ****1 -0.1138 9 N1 2.1533 -0.7716 1.0519 N.am 1 ****1 -0.2684 10 C9 2.9136 -1.3285 0.0440 C.2 1 ****1 0.3042 11 N2 2.1373 -2.1367 -0.7562 N.am 1 ****1 -0.2950 12 O1 4.0999 -1.1060 -0.1722 O.2 1 ****1 -0.2525 13 C10 2.7448 -2.7905 -1.8926 C.3 1 ****1 0.0383 14 C11 1.7812 -3.7512 -2.5351 C.ar 1 ****1 -0.0303 15 C12 0.8656 -3.3028 -3.4965 C.ar 1 ****1 -0.0571 16 C13 -0.0462 -4.1879 -4.0741 C.ar 1 ****1 -0.0615 17 C14 -0.0577 -5.5274 -3.6898 C.ar 1 ****1 -0.0617 18 C15 0.8369 -5.9816 -2.7224 C.ar 1 ****1 -0.0615 19 C16 1.7503 -5.0981 -2.1440 C.ar 1 ****1 -0.0571 20 Cl1 4.4433 3.1576 4.8612 Cl 1 ****1 -0.0835 21 H 5.2690 0.5606 4.0940 H 1 ****1 0.0633 22 H 2.1438 3.2336 3.2131 H 1 ****1 0.0645 23 H 4.3580 -1.0334 2.5032 H 1 ****1 0.0637 24 H -0.9420 2.3332 0.3401 H 1 ****1 0.1232 25 H 1.2082 -1.0327 1.1407 H 1 ****1 0.1564 26 H 1.1821 -2.2673 -0.5568 H 1 ****1 0.1506 27 H 3.6108 -3.3278 -1.5665 H 1 ****1 0.0512 28 H 3.0169 -2.0460 -2.6113 H 1 ****1 0.0512 29 H 0.8654 -2.3104 -3.7797 H 1 ****1 0.0621 30 H -0.7123 -3.8502 -4.7863 H 1 ****1 0.0618 31 H -0.7282 -6.1827 -4.1212 H 1 ****1 0.0618 32 H 0.8242 -6.9722 -2.4332 H 1 ****1 0.0618 33 H 2.4070 -5.4380 -1.4241 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 5 9 1 9 6 1 ar 10 7 8 3 11 9 10 am 12 10 11 am 13 10 12 2 14 11 13 1 15 13 14 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 1 21 1 23 3 22 1 24 6 23 1 25 8 24 1 26 9 25 1 27 11 26 1 28 13 27 1 29 13 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 @MOLECULE DC-LH-0000916 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9856 -3.5074 3.1107 C.ar 1 ****1 -0.0371 2 C2 2.3014 -3.6101 2.6761 C.ar 1 ****1 0.0419 3 C3 2.6619 -3.2439 1.3771 C.ar 1 ****1 -0.0298 4 C4 1.6761 -2.7435 0.5022 C.ar 1 ****1 0.0531 5 C5 0.3616 -2.6028 0.9629 C.ar 1 ****1 0.2181 6 C6 -0.0073 -3.0156 2.2594 C.ar 1 ****1 0.0116 7 C7 1.6990 -2.3300 -0.8538 C.2 1 ****1 0.0153 8 C8 0.4177 -1.9796 -1.2020 C.2 1 ****1 0.1759 9 N1 -0.3954 -2.0621 -0.0839 N.am 1 ****1 -0.0852 10 C9 -1.7430 -1.6406 -0.0633 C.2 1 ****1 0.4865 11 O1 -2.4279 -1.7117 -1.0667 O.2 1 ****1 -0.1977 12 N2 -2.0709 -1.0582 1.1386 N.am 1 ****1 -0.2519 13 C10 -3.3540 -0.4262 1.3221 C.3 1 ****1 0.0426 14 C11 -3.3372 0.5160 2.4980 C.ar 1 ****1 -0.0301 15 C12 -3.0865 0.0487 3.7977 C.ar 1 ****1 -0.0571 16 C13 -3.0784 0.9320 4.8796 C.ar 1 ****1 -0.0615 17 C14 -3.3208 2.2891 4.6754 C.ar 1 ****1 -0.0617 18 C15 -3.5654 2.7658 3.3896 C.ar 1 ****1 -0.0615 19 C16 -3.5728 1.8851 2.3067 C.ar 1 ****1 -0.0571 20 Cl1 3.5034 -4.2139 3.7512 Cl 1 ****1 -0.0835 21 H 0.7396 -3.7968 4.0702 H 1 ****1 0.0634 22 H 3.6397 -3.3387 1.0611 H 1 ****1 0.0640 23 H -0.9888 -2.9559 2.5728 H 1 ****1 0.0684 24 H 2.5281 -2.2982 -1.4676 H 1 ****1 0.0685 25 H 0.1098 -1.6995 -2.1463 H 1 ****1 0.1376 26 H -1.4237 -1.0727 1.8803 H 1 ****1 0.1551 27 H -4.0933 -1.1811 1.4909 H 1 ****1 0.0514 28 H -3.5822 0.1370 0.4414 H 1 ****1 0.0514 29 H -2.9068 -0.9552 3.9550 H 1 ****1 0.0621 30 H -2.8927 0.5792 5.8314 H 1 ****1 0.0618 31 H -3.3190 2.9402 5.4761 H 1 ****1 0.0618 32 H -3.7412 3.7713 3.2375 H 1 ****1 0.0618 33 H -3.7534 2.2448 1.3564 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 14 13 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 19 ar 22 19 14 ar 23 1 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 13 27 1 30 13 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 @MOLECULE DC-LH-0000917 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4048 -1.3741 1.4116 C.ar 1 ****1 0.0298 2 C2 -1.6743 -0.8457 1.3199 C.ar 1 ****1 -0.0423 3 C3 -1.8073 0.4571 0.8484 C.ar 1 ****1 -0.0416 4 C4 -0.6741 1.1950 0.4988 C.ar 1 ****1 0.0648 5 C5 0.5718 0.5705 0.5820 C.ar 1 ****1 0.1415 6 N1 0.7037 -0.7067 1.0350 N.ar 1 ****1 -0.2388 7 C6 -0.8583 2.5502 0.0503 C.1 1 ****1 -0.0662 8 C7 -1.0574 3.6758 -0.2946 C.1 1 ****1 -0.1138 9 N2 1.7390 1.2484 0.1819 N.am 1 ****1 -0.2532 10 C8 2.9740 0.7138 -0.0707 C.2 1 ****1 0.3052 11 N3 3.0725 -0.6356 0.0512 N.am 1 ****1 -0.2950 12 O1 3.8950 1.4369 -0.4433 O.2 1 ****1 -0.2525 13 C9 4.2712 -1.4100 -0.1061 C.3 1 ****1 0.0383 14 C10 5.0374 -1.5252 1.1862 C.ar 1 ****1 -0.0303 15 C11 4.7671 -2.5524 2.1031 C.ar 1 ****1 -0.0571 16 C12 5.4822 -2.6388 3.3005 C.ar 1 ****1 -0.0615 17 C13 6.4597 -1.6912 3.6008 C.ar 1 ****1 -0.0617 18 C14 6.7248 -0.6581 2.7044 C.ar 1 ****1 -0.0615 19 C15 6.0183 -0.5760 1.5039 C.ar 1 ****1 -0.0571 20 H -0.2976 -2.3292 1.7876 H 1 ****1 0.0830 21 H -2.5015 -1.3993 1.5927 H 1 ****1 0.0633 22 H -2.7449 0.8786 0.7570 H 1 ****1 0.0631 23 H -1.2232 4.6129 -0.5818 H 1 ****1 0.1232 24 H 1.6576 2.2232 0.0705 H 1 ****1 0.1578 25 H 2.2471 -1.1271 0.2667 H 1 ****1 0.1506 26 H 4.8944 -0.9389 -0.8372 H 1 ****1 0.0512 27 H 3.9920 -2.3955 -0.4157 H 1 ****1 0.0512 28 H 4.0354 -3.2487 1.8916 H 1 ****1 0.0621 29 H 5.2864 -3.4050 3.9635 H 1 ****1 0.0618 30 H 6.9862 -1.7549 4.4861 H 1 ****1 0.0618 31 H 7.4443 0.0470 2.9284 H 1 ****1 0.0618 32 H 6.2201 0.1910 0.8437 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 5 9 1 8 6 1 ar 9 7 8 3 10 9 10 am 11 10 11 am 12 10 12 2 13 11 13 1 14 13 14 1 15 14 15 ar 16 15 16 ar 17 16 17 ar 18 17 18 ar 19 18 19 ar 20 19 14 ar 21 1 20 1 22 2 21 1 23 3 22 1 24 8 23 1 25 9 24 1 26 11 25 1 27 13 26 1 28 13 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 33 19 32 1 @MOLECULE DC-LH-0000918 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8310 0.4880 3.1684 C.ar 1 ****1 0.0341 2 C2 -1.1479 1.6822 2.9863 C.ar 1 ****1 -0.0426 3 C3 -0.4953 1.9025 1.7772 C.ar 1 ****1 -0.0450 4 C4 -0.5320 0.8765 0.8182 C.ar 1 ****1 0.0727 5 C5 -1.2780 -0.2704 1.1070 C.ar 1 ****1 0.3148 6 N1 -1.9580 -0.5063 2.2551 N.ar 1 ****1 -0.1945 7 C6 0.0595 0.6907 -0.4531 C.2 1 ****1 0.0170 8 C7 -0.2773 -0.5723 -0.8770 C.2 1 ****1 0.1775 9 N2 -1.1568 -1.1476 0.0361 N.am 1 ****1 -0.0683 10 C8 -1.7808 -2.3976 -0.1798 C.2 1 ****1 0.4877 11 O1 -1.2715 -3.2130 -0.9222 O.2 1 ****1 -0.1977 12 N3 -3.0212 -2.4778 0.4065 N.am 1 ****1 -0.2519 13 C9 -3.9112 -3.5734 0.0972 C.3 1 ****1 0.0426 14 C10 -5.2663 -3.3727 0.7211 C.ar 1 ****1 -0.0301 15 C11 -5.7329 -4.2484 1.7102 C.ar 1 ****1 -0.0571 16 C12 -6.9819 -4.0480 2.3004 C.ar 1 ****1 -0.0615 17 C13 -7.7763 -2.9719 1.9080 C.ar 1 ****1 -0.0617 18 C14 -7.3257 -2.0967 0.9219 C.ar 1 ****1 -0.0615 19 C15 -6.0790 -2.2978 0.3278 C.ar 1 ****1 -0.0571 20 H -2.2845 0.3431 4.0840 H 1 ****1 0.0832 21 H -1.1243 2.3935 3.7336 H 1 ****1 0.0633 22 H -0.0013 2.7893 1.5913 H 1 ****1 0.0627 23 H 0.6362 1.3755 -0.9664 H 1 ****1 0.0685 24 H 0.0679 -1.0240 -1.7382 H 1 ****1 0.1376 25 H -3.3059 -1.7827 1.0429 H 1 ****1 0.1551 26 H -3.4873 -4.4823 0.4701 H 1 ****1 0.0514 27 H -4.0328 -3.6191 -0.9649 H 1 ****1 0.0514 28 H -5.1492 -5.0470 2.0045 H 1 ****1 0.0621 29 H -7.3178 -4.6977 3.0284 H 1 ****1 0.0618 30 H -8.6980 -2.8234 2.3478 H 1 ****1 0.0618 31 H -7.9136 -1.3000 0.6309 H 1 ****1 0.0618 32 H -5.7519 -1.6510 -0.4068 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 2 9 8 9 1 10 9 5 1 11 9 10 am 12 10 11 2 13 10 12 am 14 12 13 1 15 14 13 1 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 19 14 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 7 23 1 26 8 24 1 27 12 25 1 28 13 26 1 29 13 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 18 31 1 34 19 32 1 @MOLECULE DC-LH-0000919 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.7077 1.7704 -1.3623 C.ar 1 ****1 0.1297 2 C2 -3.1218 2.8955 -0.8051 C.ar 1 ****1 -0.0255 3 C3 -2.0687 2.7566 0.1024 C.ar 1 ****1 -0.0454 4 C4 -1.6109 1.4674 0.4478 C.ar 1 ****1 0.0519 5 C5 -2.2465 0.3411 -0.0944 C.ar 1 ****1 0.2207 6 C6 -3.2910 0.4810 -1.0311 C.ar 1 ****1 0.0454 7 C7 -0.5477 1.0071 1.2629 C.2 1 ****1 0.0153 8 C8 -0.5226 -0.3617 1.1731 C.2 1 ****1 0.1759 9 N1 -1.6053 -0.7922 0.4220 N.am 1 ****1 -0.0848 10 C9 -1.9349 -2.1576 0.2540 C.2 1 ****1 0.4905 11 O1 -1.0340 -2.9810 0.2556 O.2 1 ****1 -0.1974 12 N2 -3.3013 -2.3404 0.2502 N.am 1 ****1 -0.2260 13 C10 -3.9768 -3.5739 0.1520 C.ar 1 ****1 0.0391 14 C11 -3.3468 -4.7793 -0.1633 C.ar 1 ****1 -0.0403 15 C12 -4.0898 -5.9620 -0.2490 C.ar 1 ****1 -0.0600 16 C13 -5.4608 -5.9493 -0.0180 C.ar 1 ****1 -0.0616 17 C14 -6.0990 -4.7510 0.2973 C.ar 1 ****1 -0.0600 18 C15 -5.3590 -3.5692 0.3804 C.ar 1 ****1 -0.0403 19 F1 -4.6987 1.9229 -2.2511 F 1 ****1 -0.2053 20 H -3.4629 3.8355 -1.0604 H 1 ****1 0.0646 21 H -1.6281 3.5922 0.5178 H 1 ****1 0.0626 22 H -3.7344 -0.3466 -1.4594 H 1 ****1 0.0712 23 H 0.0910 1.5940 1.8219 H 1 ****1 0.0685 24 H 0.1906 -0.9747 1.5980 H 1 ****1 0.1376 25 H -3.8587 -1.5322 0.3230 H 1 ****1 0.1610 26 H -2.3292 -4.7981 -0.3339 H 1 ****1 0.0636 27 H -3.6174 -6.8487 -0.4850 H 1 ****1 0.0618 28 H -6.0042 -6.8244 -0.0798 H 1 ****1 0.0618 29 H -7.1165 -4.7368 0.4690 H 1 ****1 0.0618 30 H -5.8353 -2.6836 0.6123 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 2 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 12 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 @MOLECULE DC-LH-0000920 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4785 0.1142 -4.1141 C.ar 1 ****1 0.1297 2 C2 -1.7229 1.2727 -4.2065 C.ar 1 ****1 -0.0255 3 C3 -0.9599 1.6983 -3.1140 C.ar 1 ****1 -0.0454 4 C4 -0.9749 0.9461 -1.9179 C.ar 1 ****1 0.0519 5 C5 -1.7050 -0.2467 -1.8669 C.ar 1 ****1 0.2207 6 C6 -2.4797 -0.6718 -2.9632 C.ar 1 ****1 0.0454 7 C7 -0.3903 1.1288 -0.6399 C.2 1 ****1 0.0153 8 C8 -0.7809 0.0764 0.1591 C.2 1 ****1 0.1759 9 N1 -1.5325 -0.8125 -0.5972 N.am 1 ****1 -0.0848 10 C9 -2.0075 -2.0946 -0.2062 C.2 1 ****1 0.4905 11 O1 -2.0421 -2.9790 -1.0396 O.2 1 ****1 -0.1974 12 N2 -2.4461 -2.1092 1.1125 N.am 1 ****1 -0.2260 13 C10 -3.0342 -3.2252 1.7682 C.ar 1 ****1 0.0391 14 C11 -3.0233 -4.5204 1.2457 C.ar 1 ****1 -0.0400 15 C12 -3.5916 -5.5892 1.9518 C.ar 1 ****1 -0.0571 16 C13 -4.1870 -5.3903 3.1992 C.ar 1 ****1 -0.0503 17 C14 -4.2003 -4.0975 3.7313 C.ar 1 ****1 -0.0571 18 C15 -3.6387 -3.0241 3.0174 C.ar 1 ****1 -0.0400 19 F1 -3.2358 -0.2550 -5.1564 F 1 ****1 -0.2053 20 C16 -4.7187 -6.5654 3.9683 C.3 1 ****1 -0.0397 21 H -1.7233 1.8209 -5.0809 H 1 ****1 0.0646 22 H -0.3898 2.5559 -3.1812 H 1 ****1 0.0626 23 H -3.0331 -1.5416 -2.9158 H 1 ****1 0.0712 24 H 0.2200 1.9116 -0.3576 H 1 ****1 0.0685 25 H -0.5515 -0.0333 1.1592 H 1 ****1 0.1376 26 H -2.3412 -1.2809 1.6341 H 1 ****1 0.1610 27 H -2.5899 -4.6930 0.3251 H 1 ****1 0.0636 28 H -3.5697 -6.5370 1.5440 H 1 ****1 0.0621 29 H -4.6262 -3.9295 4.6562 H 1 ****1 0.0621 30 H -3.6719 -2.0739 3.4189 H 1 ****1 0.0636 31 H -4.6132 -7.4535 3.3808 H 1 ****1 0.0278 32 H -5.7529 -6.4067 4.1922 H 1 ****1 0.0278 33 H -4.1689 -6.6733 4.8799 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 33 20 31 1 34 20 32 1 35 20 33 1 @MOLECULE DC-LH-0000921 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0987 2.1334 0.2619 C.ar 1 ****1 0.1297 2 C2 -2.0499 2.8849 0.7651 C.ar 1 ****1 -0.0255 3 C3 -0.8000 2.2921 0.9698 C.ar 1 ****1 -0.0454 4 C4 -0.6198 0.9206 0.6847 C.ar 1 ****1 0.0519 5 C5 -1.7142 0.1658 0.2416 C.ar 1 ****1 0.2207 6 C6 -2.9573 0.7755 -0.0240 C.ar 1 ****1 0.0454 7 C7 0.5036 0.0594 0.7152 C.2 1 ****1 0.0153 8 C8 0.0914 -1.1793 0.2876 C.2 1 ****1 0.1759 9 N1 -1.2853 -1.1662 0.1321 N.am 1 ****1 -0.0848 10 C9 -2.0600 -2.3377 -0.0417 C.2 1 ****1 0.4905 11 O1 -1.5663 -3.2965 -0.6078 O.2 1 ****1 -0.1974 12 N2 -3.2801 -2.2043 0.5847 N.am 1 ****1 -0.2260 13 C10 -4.2945 -3.1698 0.6832 C.ar 1 ****1 0.0392 14 C11 -4.1342 -4.5053 0.3147 C.ar 1 ****1 -0.0392 15 C12 -5.2040 -5.3981 0.4333 C.ar 1 ****1 -0.0460 16 C13 -6.4360 -4.9481 0.9034 C.ar 1 ****1 0.0180 17 C14 -6.6028 -3.6204 1.2846 C.ar 1 ****1 -0.0460 18 C15 -5.5268 -2.7368 1.1897 C.ar 1 ****1 -0.0392 19 F1 -4.2844 2.7193 0.0473 F 1 ****1 -0.2053 20 Br1 -7.8950 -6.1431 1.0152 Br 1 ****1 -0.0503 21 H -2.1907 3.8824 0.9889 H 1 ****1 0.0646 22 H -0.0124 2.8546 1.3279 H 1 ****1 0.0626 23 H -3.7409 0.2323 -0.4190 H 1 ****1 0.0712 24 H 1.4599 0.3160 1.0063 H 1 ****1 0.0685 25 H 0.7073 -1.9883 0.1108 H 1 ****1 0.1376 26 H -3.4605 -1.3352 1.0105 H 1 ****1 0.1610 27 H -3.2252 -4.8349 -0.0459 H 1 ****1 0.0636 28 H -5.0810 -6.3891 0.1728 H 1 ****1 0.0629 29 H -7.5160 -3.2913 1.6352 H 1 ****1 0.0629 30 H -5.6397 -1.7574 1.4948 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 @MOLECULE DC-LH-0000922 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2933 1.3685 1.8380 C.ar 1 ****1 0.1297 2 C2 1.0259 1.6019 1.4833 C.ar 1 ****1 -0.0255 3 C3 1.6470 0.7892 0.5317 C.ar 1 ****1 -0.0454 4 C4 0.9223 -0.2643 -0.0645 C.ar 1 ****1 0.0519 5 C5 -0.3995 -0.5080 0.3383 C.ar 1 ****1 0.2207 6 C6 -1.0330 0.3234 1.2837 C.ar 1 ****1 0.0454 7 C7 1.2361 -1.1931 -1.0872 C.2 1 ****1 0.0153 8 C8 0.1090 -1.9375 -1.3269 C.2 1 ****1 0.1759 9 N1 -0.8708 -1.5925 -0.4100 N.am 1 ****1 -0.0848 10 C9 -2.1149 -2.2573 -0.3280 C.2 1 ****1 0.4905 11 O1 -2.6178 -2.6792 -1.3544 O.2 1 ****1 -0.1974 12 N2 -2.5037 -2.4220 0.9870 N.am 1 ****1 -0.2260 13 C10 -3.6769 -3.0683 1.4292 C.ar 1 ****1 0.0393 14 C11 -4.6694 -3.5435 0.5654 C.ar 1 ****1 -0.0376 15 C12 -5.8340 -4.1235 1.0752 C.ar 1 ****1 -0.0247 16 C13 -6.0027 -4.2327 2.4480 C.ar 1 ****1 0.1235 17 C14 -5.0178 -3.7921 3.3222 C.ar 1 ****1 -0.0247 18 C15 -3.8521 -3.2131 2.8132 C.ar 1 ****1 -0.0376 19 F1 -0.8811 2.1755 2.7317 F 1 ****1 -0.2053 20 F2 -7.1304 -4.7649 2.9355 F 1 ****1 -0.2055 21 H 1.5493 2.3757 1.9219 H 1 ****1 0.0646 22 H 2.6298 0.9584 0.2665 H 1 ****1 0.0626 23 H -2.0150 0.1638 1.5579 H 1 ****1 0.0712 24 H 2.1458 -1.2915 -1.5645 H 1 ****1 0.0685 25 H 0.0069 -2.6433 -2.0728 H 1 ****1 0.1376 26 H -1.9076 -2.0547 1.6790 H 1 ****1 0.1610 27 H -4.5406 -3.4652 -0.4555 H 1 ****1 0.0637 28 H -6.5650 -4.4688 0.4338 H 1 ****1 0.0647 29 H -5.1458 -3.8916 4.3414 H 1 ****1 0.0647 30 H -3.1155 -2.8899 3.4597 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 2 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 @MOLECULE DC-LH-0000923 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0058 1.8772 2.2551 C.ar 1 ****1 0.1297 2 C2 -2.0284 2.8489 2.0958 C.ar 1 ****1 -0.0255 3 C3 -0.9583 2.6349 1.2201 C.ar 1 ****1 -0.0454 4 C4 -0.8746 1.4183 0.5124 C.ar 1 ****1 0.0519 5 C5 -1.8641 0.4496 0.7088 C.ar 1 ****1 0.2207 6 C6 -2.9495 0.6631 1.5767 C.ar 1 ****1 0.0454 7 C7 0.0470 0.8965 -0.4321 C.2 1 ****1 0.0153 8 C8 -0.3488 -0.3846 -0.7356 C.2 1 ****1 0.1759 9 N1 -1.4870 -0.6838 -0.0045 N.am 1 ****1 -0.0848 10 C9 -2.1133 -1.9403 0.0899 C.2 1 ****1 0.4905 11 O1 -3.3265 -2.0080 -0.0083 O.2 1 ****1 -0.1974 12 N2 -1.1761 -2.9020 0.4164 N.am 1 ****1 -0.2260 13 C10 -1.4474 -4.2497 0.7296 C.ar 1 ****1 0.0392 14 C11 -2.7251 -4.8099 0.6689 C.ar 1 ****1 -0.0391 15 C12 -2.9278 -6.1576 0.9827 C.ar 1 ****1 -0.0426 16 C13 -1.8523 -6.9627 1.3611 C.ar 1 ****1 0.0519 17 C14 -0.5717 -6.4076 1.4347 C.ar 1 ****1 -0.0426 18 C15 -0.3718 -5.0569 1.1228 C.ar 1 ****1 -0.0391 19 F1 -4.0225 2.1052 3.0974 F 1 ****1 -0.2053 20 C16 -2.0651 -8.3441 1.6636 C.1 1 ****1 0.0992 21 N3 -2.2414 -9.4708 1.9047 N.1 1 ****1 -0.1909 22 H -2.0909 3.7326 2.6251 H 1 ****1 0.0646 23 H -0.2363 3.3614 1.0933 H 1 ****1 0.0626 24 H -3.6790 -0.0553 1.7062 H 1 ****1 0.0712 25 H 0.8661 1.3895 -0.8208 H 1 ****1 0.0685 26 H 0.1239 -1.0187 -1.3986 H 1 ****1 0.1376 27 H -0.2329 -2.6204 0.4318 H 1 ****1 0.1610 28 H -3.5273 -4.2238 0.3898 H 1 ****1 0.0636 29 H -3.8774 -6.5588 0.9343 H 1 ****1 0.0631 30 H 0.2282 -6.9941 1.7195 H 1 ****1 0.0631 31 H 0.5758 -4.6527 1.1831 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 20 21 3 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 @MOLECULE DC-LH-0000924 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2397 0.4892 -3.1720 C.ar 1 ****1 0.1297 2 C2 1.4746 -0.0388 -3.5168 C.ar 1 ****1 -0.0255 3 C3 1.8684 -1.2884 -3.0244 C.ar 1 ****1 -0.0454 4 C4 1.0066 -1.9987 -2.1634 C.ar 1 ****1 0.0519 5 C5 -0.2072 -1.4150 -1.7874 C.ar 1 ****1 0.2207 6 C6 -0.6276 -0.1778 -2.3115 C.ar 1 ****1 0.0454 7 C7 1.0712 -3.2741 -1.5446 C.2 1 ****1 0.0153 8 C8 -0.0924 -3.4521 -0.8343 C.2 1 ****1 0.1759 9 N1 -0.8247 -2.2802 -0.8837 N.am 1 ****1 -0.0848 10 C9 -1.9477 -2.0176 -0.0734 C.2 1 ****1 0.4905 11 O1 -2.7546 -2.9038 0.1267 O.2 1 ****1 -0.1974 12 N2 -1.8119 -0.7671 0.5011 N.am 1 ****1 -0.2260 13 C10 -2.6535 -0.2114 1.4795 C.ar 1 ****1 0.0393 14 C11 -3.8942 -0.7459 1.8163 C.ar 1 ****1 -0.0368 15 C12 -4.6487 -0.1698 2.8406 C.ar 1 ****1 -0.0182 16 C13 -4.1859 0.9569 3.5196 C.ar 1 ****1 0.1202 17 C14 -2.9535 1.5067 3.1724 C.ar 1 ****1 -0.0182 18 C15 -2.1927 0.9267 2.1520 C.ar 1 ****1 -0.0368 19 F1 -0.1285 1.6769 -3.6708 F 1 ****1 -0.2053 20 O2 -4.9956 1.4007 4.5268 O.3 1 ****1 -0.4951 21 C16 -4.8842 2.7819 4.8457 C.3 1 ****1 0.0788 22 H 2.1052 0.4911 -4.1385 H 1 ****1 0.0646 23 H 2.7826 -1.6870 -3.2895 H 1 ****1 0.0626 24 H -1.5472 0.2209 -2.0660 H 1 ****1 0.0712 25 H 1.8509 -3.9466 -1.6151 H 1 ****1 0.0685 26 H -0.3727 -4.3167 -0.3454 H 1 ****1 0.1376 27 H -1.0558 -0.2152 0.1965 H 1 ****1 0.1610 28 H -4.2565 -1.5682 1.3087 H 1 ****1 0.0637 29 H -5.5589 -0.5825 3.0979 H 1 ****1 0.0655 30 H -2.6023 2.3412 3.6677 H 1 ****1 0.0655 31 H -1.2840 1.3412 1.8926 H 1 ****1 0.0637 32 H -5.5580 3.0196 5.6421 H 1 ****1 0.0660 33 H -5.1291 3.3677 3.9844 H 1 ****1 0.0660 34 H -3.8815 2.9978 5.1505 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 21 32 1 35 21 33 1 36 21 34 1 @MOLECULE DC-LH-0000925 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2842 -0.5684 3.9456 C.ar 1 ****1 0.1297 2 C2 -0.8806 0.7583 3.9241 C.ar 1 ****1 -0.0255 3 C3 -0.6900 1.4142 2.7040 C.ar 1 ****1 -0.0454 4 C4 -0.9026 0.7139 1.4989 C.ar 1 ****1 0.0519 5 C5 -1.3547 -0.6109 1.5492 C.ar 1 ****1 0.2207 6 C6 -1.5374 -1.2800 2.7738 C.ar 1 ****1 0.0454 7 C7 -0.7244 1.0518 0.1328 C.2 1 ****1 0.0153 8 C8 -1.0153 -0.0647 -0.6105 C.2 1 ****1 0.1759 9 N1 -1.4884 -1.0525 0.2326 N.am 1 ****1 -0.0848 10 C9 -2.0136 -2.2742 -0.2191 C.2 1 ****1 0.4905 11 O1 -1.4242 -2.8644 -1.1155 O.2 1 ****1 -0.1974 12 N2 -3.2314 -2.5200 0.3724 N.am 1 ****1 -0.2259 13 C10 -4.1053 -3.5804 0.0579 C.ar 1 ****1 0.0426 14 C11 -3.8079 -4.5688 -0.8809 C.ar 1 ****1 -0.0401 15 C12 -4.7195 -5.5921 -1.1412 C.ar 1 ****1 -0.0566 16 C13 -5.9305 -5.6384 -0.4547 C.ar 1 ****1 -0.0198 17 C14 -6.2340 -4.6661 0.4979 C.ar 1 ****1 0.1219 18 C15 -5.3308 -3.6264 0.7346 C.ar 1 ****1 0.0015 19 F1 -1.4284 -1.1880 5.1248 F 1 ****1 -0.2053 20 O2 -7.4477 -4.8025 1.1162 O.3 1 ****1 -0.4951 21 C16 -7.5274 -4.2556 2.4291 C.3 1 ****1 0.0788 22 H -0.7206 1.2624 4.8103 H 1 ****1 0.0646 23 H -0.3961 2.4033 2.6857 H 1 ****1 0.0626 24 H -1.8482 -2.2637 2.8033 H 1 ****1 0.0712 25 H -0.4296 1.9698 -0.2352 H 1 ****1 0.0685 26 H -0.8997 -0.1524 -1.6323 H 1 ****1 0.1376 27 H -3.5186 -1.8985 1.0798 H 1 ****1 0.1610 28 H -2.9082 -4.5427 -1.3858 H 1 ****1 0.0636 29 H -4.4965 -6.3152 -1.8428 H 1 ****1 0.0619 30 H -6.6051 -6.3943 -0.6515 H 1 ****1 0.0654 31 H -5.5686 -2.8864 1.4134 H 1 ****1 0.0673 32 H -8.5101 -4.4131 2.8221 H 1 ****1 0.0660 33 H -7.3223 -3.2062 2.3914 H 1 ****1 0.0660 34 H -6.8097 -4.7369 3.0601 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 13 ar 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 18 31 1 34 21 32 1 35 21 33 1 36 21 34 1 @MOLECULE DC-LH-0000926 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4387 -2.0252 0.0159 C.ar 1 ****1 0.1297 2 C2 2.9522 -0.8879 0.6211 C.ar 1 ****1 -0.0255 3 C3 2.0944 0.1354 1.0396 C.ar 1 ****1 -0.0454 4 C4 0.7029 -0.0073 0.8558 C.ar 1 ****1 0.0519 5 C5 0.2142 -1.1594 0.2320 C.ar 1 ****1 0.2207 6 C6 1.0733 -2.1876 -0.1982 C.ar 1 ****1 0.0454 7 C7 -0.4155 0.8004 1.1854 C.2 1 ****1 0.0153 8 C8 -1.5503 0.1156 0.8149 C.2 1 ****1 0.1759 9 N1 -1.1773 -1.0837 0.2255 N.am 1 ****1 -0.0848 10 C9 -2.0377 -2.0875 -0.2695 C.2 1 ****1 0.4906 11 O1 -1.7662 -2.6451 -1.3115 O.2 1 ****1 -0.1974 12 N2 -3.0361 -2.3423 0.6506 N.am 1 ****1 -0.2225 13 C10 -4.0285 -3.3431 0.5554 C.ar 1 ****1 0.0807 14 C11 -4.2658 -4.0748 -0.6106 C.ar 1 ****1 -0.0367 15 C12 -5.3095 -5.0018 -0.6600 C.ar 1 ****1 -0.0598 16 C13 -6.1200 -5.2019 0.4542 C.ar 1 ****1 -0.0582 17 C14 -5.8684 -4.5055 1.6369 C.ar 1 ****1 -0.0181 18 C15 -4.8109 -3.5922 1.7002 C.ar 1 ****1 0.1414 19 F1 3.2767 -3.0011 -0.3596 F 1 ****1 -0.2053 20 O2 -4.4876 -2.8763 2.8314 O.3 1 ****1 -0.4933 21 C16 -4.7575 -3.5438 4.0636 C.3 1 ****1 0.0789 22 H 3.9702 -0.7959 0.7633 H 1 ****1 0.0646 23 H 2.4765 0.9874 1.4792 H 1 ****1 0.0626 24 H 0.7029 -3.0344 -0.6574 H 1 ****1 0.0712 25 H -0.3840 1.7339 1.6242 H 1 ****1 0.0685 26 H -2.5199 0.4409 0.9528 H 1 ****1 0.1376 27 H -3.0583 -1.7701 1.4515 H 1 ****1 0.1611 28 H -3.6675 -3.9299 -1.4389 H 1 ****1 0.0637 29 H -5.4802 -5.5394 -1.5242 H 1 ****1 0.0618 30 H -6.9082 -5.8664 0.4053 H 1 ****1 0.0619 31 H -6.4629 -4.6644 2.4654 H 1 ****1 0.0655 32 H -4.4751 -2.9128 4.8803 H 1 ****1 0.0660 33 H -4.1973 -4.4544 4.1061 H 1 ****1 0.0660 34 H -5.8025 -3.7646 4.1282 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 1 19 1 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 18 20 1 23 20 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 21 32 1 35 21 33 1 36 21 34 1 @MOLECULE DC-LH-0000927 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1549 -1.1591 -3.4386 C.ar 1 ****1 -0.0526 2 C2 2.0618 -0.1034 -3.3305 C.ar 1 ****1 -0.0495 3 C3 2.0129 0.7439 -2.2099 C.ar 1 ****1 -0.0452 4 C4 1.0435 0.5340 -1.2069 C.ar 1 ****1 0.0520 5 C5 0.1294 -0.5080 -1.3613 C.ar 1 ****1 0.2180 6 C6 0.1716 -1.3711 -2.4700 C.ar 1 ****1 0.0105 7 C7 0.7509 1.1724 0.0263 C.2 1 ****1 0.0153 8 C8 -0.2879 0.4883 0.6166 C.2 1 ****1 0.1759 9 N1 -0.6913 -0.5302 -0.2363 N.am 1 ****1 -0.0849 10 C9 -1.7534 -1.4434 -0.0414 C.2 1 ****1 0.4906 11 O1 -2.4723 -1.7251 -0.9781 O.2 1 ****1 -0.1974 12 N2 -1.7295 -1.9361 1.2507 N.am 1 ****1 -0.2225 13 C10 -2.5747 -2.9483 1.7680 C.ar 1 ****1 0.0807 14 C11 -3.6027 -3.5327 1.0214 C.ar 1 ****1 -0.0367 15 C12 -4.4031 -4.5329 1.5750 C.ar 1 ****1 -0.0598 16 C13 -4.1946 -4.9467 2.8856 C.ar 1 ****1 -0.0582 17 C14 -3.1734 -4.3729 3.6445 C.ar 1 ****1 -0.0181 18 C15 -2.3470 -3.3899 3.0865 C.ar 1 ****1 0.1414 19 O2 -1.3199 -2.7766 3.7687 O.3 1 ****1 -0.4933 20 C16 -0.7040 -3.5693 4.7815 C.3 1 ****1 0.0789 21 C17 3.1256 0.0852 -4.3717 C.3 1 ****1 -0.0397 22 H 1.2121 -1.7948 -4.2496 H 1 ****1 0.0622 23 H 2.6869 1.5203 -2.1209 H 1 ****1 0.0628 24 H -0.5073 -2.1424 -2.5657 H 1 ****1 0.0683 25 H 1.2307 2.0009 0.4115 H 1 ****1 0.0685 26 H -0.6986 0.6979 1.5399 H 1 ****1 0.1376 27 H -1.0657 -1.5487 1.8659 H 1 ****1 0.1611 28 H -3.7710 -3.2213 0.0520 H 1 ****1 0.0637 29 H -5.1507 -4.9659 1.0106 H 1 ****1 0.0618 30 H -4.7949 -5.6781 3.2974 H 1 ****1 0.0619 31 H -3.0268 -4.6743 4.6205 H 1 ****1 0.0655 32 H 0.0764 -3.0065 5.2496 H 1 ****1 0.0660 33 H -0.2916 -4.4530 4.3412 H 1 ****1 0.0660 34 H -1.4347 -3.8432 5.5137 H 1 ****1 0.0660 35 H 3.0039 -0.6467 -5.1427 H 1 ****1 0.0278 36 H 4.0896 -0.0282 -3.9214 H 1 ****1 0.0278 37 H 3.0420 1.0650 -4.7936 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 21 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 18 19 1 23 19 20 1 24 1 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 17 31 1 34 20 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE DC-LH-0000928 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7348 0.6990 3.3594 C.ar 1 ****1 -0.0526 2 C2 -2.5876 2.0131 2.9098 C.ar 1 ****1 -0.0495 3 C3 -2.0629 2.2548 1.6295 C.ar 1 ****1 -0.0452 4 C4 -1.7331 1.1741 0.7897 C.ar 1 ****1 0.0520 5 C5 -1.9975 -0.1284 1.2231 C.ar 1 ****1 0.2180 6 C6 -2.4562 -0.3889 2.5267 C.ar 1 ****1 0.0105 7 C7 -1.1217 1.0812 -0.4876 C.2 1 ****1 0.0153 8 C8 -1.0194 -0.2525 -0.7974 C.2 1 ****1 0.1759 9 N1 -1.6740 -0.9873 0.1747 N.am 1 ****1 -0.0849 10 C9 -1.9472 -2.3655 0.0563 C.2 1 ****1 0.4905 11 O1 -1.1051 -3.0705 -0.4786 O.2 1 ****1 -0.1974 12 N2 -3.2441 -2.6525 0.4376 N.am 1 ****1 -0.2259 13 C10 -3.8806 -3.9098 0.2838 C.ar 1 ****1 0.0426 14 C11 -3.1796 -5.0675 -0.0692 C.ar 1 ****1 -0.0401 15 C12 -3.8443 -6.2804 -0.2282 C.ar 1 ****1 -0.0566 16 C13 -5.2171 -6.3516 -0.0200 C.ar 1 ****1 -0.0198 17 C14 -5.9376 -5.2104 0.3362 C.ar 1 ****1 0.1219 18 C15 -5.2687 -3.9882 0.4906 C.ar 1 ****1 0.0015 19 C16 -2.9777 3.1692 3.7850 C.3 1 ****1 -0.0397 20 O2 -7.2702 -5.4345 0.5502 O.3 1 ****1 -0.4951 21 C17 -8.1398 -4.3196 0.4176 C.3 1 ****1 0.0788 22 H -3.0556 0.5278 4.3252 H 1 ****1 0.0622 23 H -1.9193 3.2238 1.3047 H 1 ****1 0.0628 24 H -2.5837 -1.3573 2.8598 H 1 ****1 0.0683 25 H -0.8112 1.8706 -1.0753 H 1 ****1 0.0685 26 H -0.5339 -0.6426 -1.6203 H 1 ****1 0.1376 27 H -3.7671 -1.9266 0.8484 H 1 ****1 0.1610 28 H -2.1587 -5.0221 -0.2132 H 1 ****1 0.0636 29 H -3.3185 -7.1257 -0.5004 H 1 ****1 0.0619 30 H -5.7064 -7.2536 -0.1296 H 1 ****1 0.0654 31 H -5.7973 -3.1429 0.7572 H 1 ****1 0.0673 32 H -3.3547 2.8005 4.7160 H 1 ****1 0.0278 33 H -3.7351 3.7464 3.2970 H 1 ****1 0.0278 34 H -2.1212 3.7847 3.9656 H 1 ****1 0.0278 35 H -9.1464 -4.6277 0.6092 H 1 ****1 0.0660 36 H -8.0694 -3.9285 -0.5758 H 1 ****1 0.0660 37 H -7.8587 -3.5626 1.1197 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 17 20 1 22 18 13 ar 23 20 21 1 24 1 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 16 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE DC-LH-0000929 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4547 -2.7022 2.5093 C.ar 1 ****1 -0.0526 2 C2 2.4842 -1.7667 2.3913 C.ar 1 ****1 -0.0495 3 C3 2.4801 -0.8590 1.3191 C.ar 1 ****1 -0.0452 4 C4 1.4368 -0.8888 0.3734 C.ar 1 ****1 0.0520 5 C5 0.3876 -1.7948 0.5512 C.ar 1 ****1 0.2180 6 C6 0.3945 -2.7343 1.5980 C.ar 1 ****1 0.0105 7 C7 1.1877 -0.1751 -0.8271 C.2 1 ****1 0.0153 8 C8 0.0262 -0.6694 -1.3676 C.2 1 ****1 0.1759 9 N1 -0.5275 -1.5756 -0.4794 N.am 1 ****1 -0.0849 10 C9 -1.8211 -2.1112 -0.6288 C.2 1 ****1 0.4905 11 O1 -2.2086 -2.4057 -1.7416 O.2 1 ****1 -0.1974 12 N2 -2.4968 -2.0563 0.5775 N.am 1 ****1 -0.2260 13 C10 -3.8534 -2.3721 0.7788 C.ar 1 ****1 0.0393 14 C11 -4.6790 -2.8851 -0.2197 C.ar 1 ****1 -0.0368 15 C12 -6.0066 -3.2073 0.0587 C.ar 1 ****1 -0.0182 16 C13 -6.5350 -3.0006 1.3319 C.ar 1 ****1 0.1202 17 C14 -5.7202 -2.4763 2.3330 C.ar 1 ****1 -0.0182 18 C15 -4.3831 -2.1596 2.0552 C.ar 1 ****1 -0.0368 19 C16 3.6010 -1.7209 3.3922 C.3 1 ****1 -0.0397 20 O2 -7.8363 -3.3870 1.4900 O.3 1 ****1 -0.4951 21 C17 -8.5576 -2.7117 2.5120 C.3 1 ****1 0.0788 22 H 1.4766 -3.3835 3.2842 H 1 ****1 0.0622 23 H 3.2423 -0.1698 1.2243 H 1 ****1 0.0628 24 H -0.3630 -3.4290 1.6911 H 1 ****1 0.0683 25 H 1.7726 0.5779 -1.2220 H 1 ****1 0.0685 26 H -0.3688 -0.4084 -2.2846 H 1 ****1 0.1376 27 H -1.9818 -1.7706 1.3664 H 1 ****1 0.1610 28 H -4.3055 -3.0274 -1.1712 H 1 ****1 0.0637 29 H -6.6035 -3.6026 -0.6846 H 1 ****1 0.0655 30 H -6.1010 -2.3210 3.2795 H 1 ****1 0.0655 31 H -3.7851 -1.7664 2.7986 H 1 ****1 0.0637 32 H 3.4459 -2.4759 4.1344 H 1 ****1 0.0278 33 H 3.6211 -0.7591 3.8606 H 1 ****1 0.0278 34 H 4.5325 -1.8952 2.8954 H 1 ****1 0.0278 35 H -9.5585 -3.0880 2.5505 H 1 ****1 0.0660 36 H -8.5787 -1.6630 2.3003 H 1 ****1 0.0660 37 H -8.0784 -2.8756 3.4546 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 20 21 1 24 1 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 21 35 1 38 21 36 1 39 21 37 1 @MOLECULE DC-LH-0000930 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.4798 1.0081 -1.8445 C.ar 1 ****1 -0.0526 2 C2 -4.4536 2.2448 -1.1984 C.ar 1 ****1 -0.0495 3 C3 -3.5634 2.4509 -0.1321 C.ar 1 ****1 -0.0452 4 C4 -2.7152 1.4079 0.2944 C.ar 1 ****1 0.0520 5 C5 -2.8081 0.1592 -0.3266 C.ar 1 ****1 0.2180 6 C6 -3.6616 -0.0470 -1.4279 C.ar 1 ****1 0.0105 7 C7 -1.6883 1.3250 1.2681 C.2 1 ****1 0.0153 8 C8 -1.1633 0.0565 1.2084 C.2 1 ****1 0.1759 9 N1 -1.9161 -0.6989 0.3252 N.am 1 ****1 -0.0849 10 C9 -1.7743 -2.0966 0.1786 C.2 1 ****1 0.4905 11 O1 -0.6710 -2.5962 0.3147 O.2 1 ****1 -0.1974 12 N2 -3.0122 -2.6926 0.0325 N.am 1 ****1 -0.2260 13 C10 -3.2717 -4.0653 -0.1224 C.ar 1 ****1 0.0391 14 C11 -2.2740 -5.0247 -0.2857 C.ar 1 ****1 -0.0400 15 C12 -2.6109 -6.3663 -0.4927 C.ar 1 ****1 -0.0571 16 C13 -3.9497 -6.7646 -0.5481 C.ar 1 ****1 -0.0503 17 C14 -4.9490 -5.8099 -0.3388 C.ar 1 ****1 -0.0571 18 C15 -4.6115 -4.4689 -0.1327 C.ar 1 ****1 -0.0400 19 C16 -5.3584 3.3603 -1.6339 C.3 1 ****1 -0.0397 20 C17 -4.3086 -8.1996 -0.7912 C.3 1 ****1 -0.0397 21 H -5.1155 0.8694 -2.6456 H 1 ****1 0.0622 22 H -3.5297 3.3677 0.3405 H 1 ****1 0.0628 23 H -3.6828 -0.9559 -1.9163 H 1 ****1 0.0683 24 H -1.3895 2.0796 1.9055 H 1 ****1 0.0685 25 H -0.3420 -0.2786 1.7358 H 1 ****1 0.1376 26 H -3.7936 -2.0937 0.0373 H 1 ****1 0.1610 27 H -1.2815 -4.7438 -0.2537 H 1 ****1 0.0636 28 H -1.8637 -7.0691 -0.6057 H 1 ****1 0.0621 29 H -5.9405 -6.0962 -0.3363 H 1 ****1 0.0621 30 H -5.3571 -3.7705 0.0131 H 1 ****1 0.0636 31 H -5.9637 3.0298 -2.4520 H 1 ****1 0.0278 32 H -4.7687 4.1982 -1.9421 H 1 ****1 0.0278 33 H -5.9880 3.6481 -0.8179 H 1 ****1 0.0278 34 H -3.4152 -8.7724 -0.9281 H 1 ****1 0.0278 35 H -4.9164 -8.2715 -1.6689 H 1 ****1 0.0278 36 H -4.8503 -8.5792 0.0498 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 1 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 19 33 1 36 20 34 1 37 20 35 1 38 20 36 1 @MOLECULE DC-LH-0000931 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2963 -0.2262 0.1872 C.ar 1 ****1 -0.0526 2 C2 2.3127 1.1398 -0.0962 C.ar 1 ****1 -0.0495 3 C3 1.1214 1.7864 -0.4629 C.ar 1 ****1 -0.0452 4 C4 -0.0785 1.0537 -0.5709 C.ar 1 ****1 0.0520 5 C5 -0.0617 -0.3209 -0.3125 C.ar 1 ****1 0.2180 6 C6 1.1190 -0.9738 0.0913 C.ar 1 ****1 0.0105 7 C7 -1.4141 1.4149 -0.8826 C.2 1 ****1 0.0153 8 C8 -2.1863 0.2859 -0.7639 C.2 1 ****1 0.1759 9 N1 -1.3703 -0.7894 -0.4583 N.am 1 ****1 -0.0849 10 C9 -1.8424 -2.1108 -0.3064 C.2 1 ****1 0.4905 11 O1 -2.9178 -2.2940 0.2292 O.2 1 ****1 -0.1974 12 N2 -0.9864 -2.9990 -0.9254 N.am 1 ****1 -0.2260 13 C10 -1.1061 -4.3999 -0.9456 C.ar 1 ****1 0.0393 14 C11 -2.0804 -5.1022 -0.2305 C.ar 1 ****1 -0.0376 15 C12 -2.1001 -6.4989 -0.2533 C.ar 1 ****1 -0.0247 16 C13 -1.1486 -7.1884 -0.9928 C.ar 1 ****1 0.1235 17 C14 -0.1844 -6.5074 -1.7240 C.ar 1 ****1 -0.0247 18 C15 -0.1645 -5.1114 -1.7032 C.ar 1 ****1 -0.0376 19 C16 3.5765 1.9339 0.0593 C.3 1 ****1 -0.0397 20 F1 -1.1572 -8.5272 -0.9974 F 1 ****1 -0.2055 21 H 3.1706 -0.6939 0.4733 H 1 ****1 0.0622 22 H 1.1241 2.8006 -0.6539 H 1 ****1 0.0628 23 H 1.1151 -1.9820 0.3117 H 1 ****1 0.0683 24 H -1.7451 2.3551 -1.1500 H 1 ****1 0.0685 25 H -3.2106 0.2456 -0.8833 H 1 ****1 0.1376 26 H -0.2151 -2.6133 -1.4003 H 1 ****1 0.1610 27 H -2.7880 -4.5869 0.3162 H 1 ****1 0.0637 28 H -2.8187 -7.0158 0.2773 H 1 ****1 0.0647 29 H 0.5122 -7.0291 -2.2786 H 1 ****1 0.0647 30 H 0.5471 -4.6003 -2.2485 H 1 ****1 0.0637 31 H 4.3760 1.2806 0.3400 H 1 ****1 0.0278 32 H 3.4400 2.6767 0.8172 H 1 ****1 0.0278 33 H 3.8146 2.4107 -0.8686 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 1 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 19 33 1 @MOLECULE DC-LH-0000932 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4702 -0.3334 -0.0067 C.ar 1 ****1 -0.0526 2 C2 2.4178 1.0559 -0.1218 C.ar 1 ****1 -0.0495 3 C3 1.1749 1.6896 -0.2744 C.ar 1 ****1 -0.0452 4 C4 -0.0101 0.9265 -0.3232 C.ar 1 ****1 0.0520 5 C5 0.0720 -0.4691 -0.2651 C.ar 1 ****1 0.2180 6 C6 1.3105 -1.1140 -0.0759 C.ar 1 ****1 0.0105 7 C7 -1.3828 1.2721 -0.3869 C.2 1 ****1 0.0153 8 C8 -2.1046 0.1056 -0.3313 C.2 1 ****1 0.1759 9 N1 -1.2325 -0.9714 -0.3668 N.am 1 ****1 -0.0849 10 C9 -1.6589 -2.3158 -0.4875 C.2 1 ****1 0.4905 11 O1 -2.7488 -2.6319 -0.0374 O.2 1 ****1 -0.1974 12 N2 -0.7721 -3.0471 -1.2494 N.am 1 ****1 -0.2260 13 C10 -0.8721 -4.4137 -1.5743 C.ar 1 ****1 0.0391 14 C11 -1.7811 -5.2870 -0.9753 C.ar 1 ****1 -0.0403 15 C12 -1.7999 -6.6387 -1.3327 C.ar 1 ****1 -0.0600 16 C13 -0.9146 -7.1245 -2.2925 C.ar 1 ****1 -0.0616 17 C14 -0.0089 -6.2588 -2.8993 C.ar 1 ****1 -0.0600 18 C15 0.0147 -4.9097 -2.5387 C.ar 1 ****1 -0.0403 19 C16 3.6653 1.8844 -0.0182 C.3 1 ****1 -0.0397 20 H 3.3826 -0.7950 0.1324 H 1 ****1 0.0622 21 H 1.1279 2.7177 -0.3513 H 1 ****1 0.0628 22 H 1.3615 -2.1412 0.0098 H 1 ****1 0.0683 23 H -1.7692 2.2261 -0.4614 H 1 ****1 0.0685 24 H -3.1329 0.0408 -0.2725 H 1 ****1 0.1376 25 H 0.0103 -2.5648 -1.6020 H 1 ****1 0.1610 26 H -2.4419 -4.9337 -0.2657 H 1 ****1 0.0636 27 H -2.4727 -7.2795 -0.8834 H 1 ****1 0.0618 28 H -0.9301 -8.1230 -2.5529 H 1 ****1 0.0618 29 H 0.6446 -6.6135 -3.6149 H 1 ****1 0.0618 30 H 0.6916 -4.2724 -2.9867 H 1 ****1 0.0636 31 H 4.5127 1.2407 0.0931 H 1 ****1 0.0278 32 H 3.5945 2.5309 0.8315 H 1 ****1 0.0278 33 H 3.7778 2.4721 -0.9052 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 18 ar 21 18 13 ar 22 1 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 12 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 19 33 1 @MOLECULE DC-LH-0000933 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2776 -0.4409 -0.1325 C.ar 1 ****1 -0.0526 2 C2 2.2513 0.9535 -0.1795 C.ar 1 ****1 -0.0495 3 C3 1.0170 1.6214 -0.1771 C.ar 1 ****1 -0.0452 4 C4 -0.1872 0.8899 -0.1223 C.ar 1 ****1 0.0520 5 C5 -0.1353 -0.5089 -0.1152 C.ar 1 ****1 0.2180 6 C6 1.0970 -1.1914 -0.0985 C.ar 1 ****1 0.0105 7 C7 -1.5505 1.2679 -0.0360 C.2 1 ****1 0.0153 8 C8 -2.2926 0.1181 0.0707 C.2 1 ****1 0.1759 9 N1 -1.4537 -0.9751 -0.0644 N.am 1 ****1 -0.0849 10 C9 -1.9134 -2.3100 -0.1317 C.2 1 ****1 0.4905 11 O1 -2.8942 -2.6291 0.5209 O.2 1 ****1 -0.1974 12 N2 -1.2085 -3.0173 -1.0812 N.am 1 ****1 -0.2260 13 C10 -1.3875 -4.3728 -1.4183 C.ar 1 ****1 0.0392 14 C11 -2.1750 -5.2572 -0.6779 C.ar 1 ****1 -0.0392 15 C12 -2.2651 -6.6038 -1.0478 C.ar 1 ****1 -0.0460 16 C13 -1.5722 -7.0655 -2.1638 C.ar 1 ****1 0.0180 17 C14 -0.7987 -6.1907 -2.9217 C.ar 1 ****1 -0.0460 18 C15 -0.7059 -4.8475 -2.5468 C.ar 1 ****1 -0.0392 19 C16 3.5238 1.7497 -0.1996 C.3 1 ****1 -0.0397 20 Br1 -1.6697 -8.8902 -2.6448 Br 1 ****1 -0.0503 21 H 3.1869 -0.9289 -0.1226 H 1 ****1 0.0622 22 H 0.9906 2.6524 -0.2157 H 1 ****1 0.0628 23 H 1.1284 -2.2223 -0.0621 H 1 ****1 0.0683 24 H -1.9182 2.2321 -0.0507 H 1 ****1 0.0685 25 H -3.3119 0.0753 0.2266 H 1 ****1 0.1376 26 H -0.5107 -2.5264 -1.5725 H 1 ****1 0.1610 27 H -2.6934 -4.9158 0.1466 H 1 ****1 0.0636 28 H -2.8444 -7.2540 -0.4941 H 1 ****1 0.0629 29 H -0.2964 -6.5323 -3.7560 H 1 ****1 0.0629 30 H -0.1300 -4.1992 -3.1064 H 1 ****1 0.0636 31 H 4.3612 1.0837 -0.1987 H 1 ****1 0.0278 32 H 3.5659 2.3769 0.6662 H 1 ****1 0.0278 33 H 3.5512 2.3559 -1.0809 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 1 21 1 24 3 22 1 25 6 23 1 26 7 24 1 27 8 25 1 28 12 26 1 29 14 27 1 30 15 28 1 31 17 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 19 33 1 @MOLECULE DC-LH-0000934 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4771 -0.5257 0.2327 C.ar 1 ****1 -0.0526 2 C2 2.3932 0.8553 0.0450 C.ar 1 ****1 -0.0495 3 C3 1.1509 1.4409 -0.2412 C.ar 1 ****1 -0.0452 4 C4 -0.0070 0.6423 -0.3149 C.ar 1 ****1 0.0520 5 C5 0.0929 -0.7305 -0.0625 C.ar 1 ****1 0.2180 6 C6 1.3397 -1.3402 0.1726 C.ar 1 ****1 0.0105 7 C7 -1.3606 0.9260 -0.6239 C.2 1 ****1 0.0153 8 C8 -2.0501 -0.2588 -0.5752 C.2 1 ****1 0.1759 9 N1 -1.1960 -1.2623 -0.1486 N.am 1 ****1 -0.0849 10 C9 -1.6375 -2.5668 0.1528 C.2 1 ****1 0.4905 11 O1 -2.5203 -3.0538 -0.5355 O.2 1 ****1 -0.1974 12 N2 -1.0653 -3.0278 1.3234 N.am 1 ****1 -0.2260 13 C10 -1.4065 -4.2236 1.9915 C.ar 1 ****1 0.0392 14 C11 -2.3250 -5.1491 1.4895 C.ar 1 ****1 -0.0391 15 C12 -2.6172 -6.3216 2.1934 C.ar 1 ****1 -0.0426 16 C13 -1.9915 -6.5846 3.4122 C.ar 1 ****1 0.0519 17 C14 -1.0791 -5.6602 3.9287 C.ar 1 ****1 -0.0426 18 C15 -0.7913 -4.4843 3.2228 C.ar 1 ****1 -0.0391 19 C16 3.6046 1.7292 0.1912 C.3 1 ****1 -0.0397 20 C17 -2.2854 -7.7949 4.1186 C.1 1 ****1 0.0992 21 N3 -2.5261 -8.7816 4.6851 N.1 1 ****1 -0.1909 22 H 3.3967 -0.9552 0.4196 H 1 ****1 0.0622 23 H 1.0853 2.4588 -0.3980 H 1 ****1 0.0628 24 H 1.4137 -2.3619 0.2974 H 1 ****1 0.0683 25 H -1.7551 1.8536 -0.8451 H 1 ****1 0.0685 26 H -3.0456 -0.3827 -0.8175 H 1 ****1 0.1376 27 H -0.3582 -2.4739 1.7264 H 1 ****1 0.1610 28 H -2.7934 -4.9652 0.5885 H 1 ****1 0.0636 29 H -3.2985 -6.9951 1.8096 H 1 ****1 0.0631 30 H -0.6161 -5.8442 4.8325 H 1 ****1 0.0631 31 H -0.1203 -3.8044 3.6134 H 1 ****1 0.0636 32 H 4.4587 1.1218 0.4068 H 1 ****1 0.0278 33 H 3.4494 2.4231 0.9908 H 1 ****1 0.0278 34 H 3.7693 2.2658 -0.7197 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 20 1 21 17 18 ar 22 18 13 ar 23 20 21 3 24 1 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 14 28 1 31 15 29 1 32 17 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000935 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8384 2.1708 -0.0245 C.ar 1 ****1 -0.0526 2 C2 -1.7555 2.9772 0.3318 C.ar 1 ****1 -0.0495 3 C3 -0.5611 2.3794 0.7604 C.ar 1 ****1 -0.0452 4 C4 -0.4538 0.9744 0.8255 C.ar 1 ****1 0.0520 5 C5 -1.5661 0.1871 0.5094 C.ar 1 ****1 0.2180 6 C6 -2.7654 0.7750 0.0600 C.ar 1 ****1 0.0105 7 C7 0.6193 0.0990 1.1262 C.2 1 ****1 0.0153 8 C8 0.1673 -1.1834 0.9424 C.2 1 ****1 0.1759 9 N1 -1.1891 -1.1507 0.6625 N.am 1 ****1 -0.0852 10 C9 -1.9822 -2.3145 0.5440 C.2 1 ****1 0.4865 11 O1 -1.4843 -3.3551 0.1523 O.2 1 ****1 -0.1977 12 N2 -3.2598 -2.1263 1.0249 N.am 1 ****1 -0.2532 13 C10 -4.1906 -3.2417 1.0861 C.3 1 ****1 0.0289 14 C11 -1.8335 4.4713 0.2104 C.3 1 ****1 -0.0397 15 C12 -3.8816 -4.1987 2.2460 C.3 1 ****1 -0.0343 16 C13 -4.8473 -5.3840 2.2311 C.3 1 ****1 -0.0514 17 C14 -6.3064 -4.9338 2.2559 C.3 1 ****1 -0.0529 18 C15 -6.6161 -3.9000 1.1743 C.3 1 ****1 -0.0514 19 C16 -5.6299 -2.7354 1.1984 C.3 1 ****1 -0.0343 20 H -3.7100 2.6123 -0.3568 H 1 ****1 0.0622 21 H 0.2419 2.9695 1.0290 H 1 ****1 0.0628 22 H -3.5735 0.1888 -0.2015 H 1 ****1 0.0683 23 H 1.5667 0.3753 1.4279 H 1 ****1 0.0685 24 H 0.7455 -2.0361 1.0031 H 1 ****1 0.1376 25 H -3.5433 -1.2336 1.3282 H 1 ****1 0.1551 26 H -4.0756 -3.7911 0.1752 H 1 ****1 0.0500 27 H -2.8098 4.7512 -0.1265 H 1 ****1 0.0278 28 H -1.1024 4.8106 -0.4933 H 1 ****1 0.0278 29 H -1.6441 4.9170 1.1645 H 1 ****1 0.0278 30 H -3.9825 -3.6735 3.1728 H 1 ****1 0.0283 31 H -2.8819 -4.5642 2.1373 H 1 ****1 0.0283 32 H -4.6593 -5.9936 3.0901 H 1 ****1 0.0266 33 H -4.6856 -5.9307 1.3256 H 1 ****1 0.0266 34 H -6.5169 -4.5034 3.2127 H 1 ****1 0.0265 35 H -6.9160 -5.7932 2.0696 H 1 ****1 0.0265 36 H -7.6037 -3.5198 1.3323 H 1 ****1 0.0266 37 H -6.5351 -4.3824 0.2227 H 1 ****1 0.0266 38 H -5.7427 -2.1989 2.1172 H 1 ****1 0.0283 39 H -5.8346 -2.0947 0.3662 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 14 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 13 1 22 1 20 1 23 3 21 1 24 6 22 1 25 7 23 1 26 8 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 14 28 1 31 14 29 1 32 15 30 1 33 15 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 @MOLECULE DC-LH-0000936 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6612 0.9606 2.4081 C.ar 1 ****1 -0.0526 2 C2 2.0415 1.0509 2.2217 C.ar 1 ****1 -0.0495 3 C3 2.6604 0.2680 1.2340 C.ar 1 ****1 -0.0452 4 C4 1.8956 -0.6266 0.4576 C.ar 1 ****1 0.0520 5 C5 0.5123 -0.6909 0.6579 C.ar 1 ****1 0.2180 6 C6 -0.1219 0.0955 1.6364 C.ar 1 ****1 0.0105 7 C7 2.2272 -1.5756 -0.5429 C.2 1 ****1 0.0153 8 C8 1.0742 -2.2393 -0.8803 C.2 1 ****1 0.1759 9 N1 0.0150 -1.6736 -0.1907 N.am 1 ****1 -0.0852 10 C9 -1.3257 -2.1049 -0.3436 C.2 1 ****1 0.4865 11 O1 -1.5905 -3.2920 -0.4670 O.2 1 ****1 -0.1977 12 N2 -2.1830 -1.0332 -0.4327 N.am 1 ****1 -0.2519 13 C10 -3.5679 -1.2641 -0.7568 C.3 1 ****1 0.0426 14 C11 2.8722 1.9735 3.0650 C.3 1 ****1 -0.0397 15 C12 -4.3251 0.0286 -0.8842 C.ar 1 ****1 -0.0301 16 C13 -4.9494 0.6035 0.2298 C.ar 1 ****1 -0.0568 17 C14 -5.6732 1.7924 0.1032 C.ar 1 ****1 -0.0585 18 C15 -5.7722 2.4360 -1.1353 C.ar 1 ****1 -0.0504 19 C16 -5.1308 1.8743 -2.2447 C.ar 1 ****1 -0.0585 20 C17 -4.4028 0.6885 -2.1182 C.ar 1 ****1 -0.0568 21 C18 -6.6122 3.6693 -1.2923 C.3 1 ****1 -0.0397 22 H 0.2092 1.5438 3.1296 H 1 ****1 0.0622 23 H 3.6771 0.3475 1.0759 H 1 ****1 0.0628 24 H -1.1419 0.0357 1.7818 H 1 ****1 0.0683 25 H 3.1642 -1.7375 -0.9440 H 1 ****1 0.0685 26 H 1.0076 -3.0304 -1.5397 H 1 ****1 0.1376 27 H -1.8542 -0.1184 -0.2767 H 1 ****1 0.1551 28 H -4.0130 -1.8532 0.0176 H 1 ****1 0.0514 29 H -3.6130 -1.7744 -1.6961 H 1 ****1 0.0514 30 H 2.2409 2.4873 3.7595 H 1 ****1 0.0278 31 H 3.3642 2.6857 2.4360 H 1 ****1 0.0278 32 H 3.6037 1.4054 3.6007 H 1 ****1 0.0278 33 H -4.8743 0.1456 1.1516 H 1 ****1 0.0621 34 H -6.1385 2.1989 0.9299 H 1 ****1 0.0620 35 H -5.1961 2.3395 -3.1636 H 1 ****1 0.0620 36 H -3.9183 0.2954 -2.9401 H 1 ****1 0.0621 37 H -7.0179 3.9478 -0.3422 H 1 ****1 0.0278 38 H -7.4104 3.4723 -1.9771 H 1 ****1 0.0278 39 H -6.0072 4.4671 -1.6696 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 14 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 1 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 @MOLECULE DC-LH-0000937 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7192 0.2536 3.7765 C.ar 1 ****1 -0.0526 2 C2 0.0981 1.3262 3.4157 C.ar 1 ****1 -0.0495 3 C3 0.5256 1.4546 2.0843 C.ar 1 ****1 -0.0452 4 C4 0.1218 0.5116 1.1175 C.ar 1 ****1 0.0520 5 C5 -0.6880 -0.5580 1.5082 C.ar 1 ****1 0.2180 6 C6 -1.1192 -0.7037 2.8383 C.ar 1 ****1 0.0105 7 C7 0.3549 0.3841 -0.2748 C.2 1 ****1 0.0153 8 C8 -0.3423 -0.7165 -0.7123 C.2 1 ****1 0.1759 9 N1 -1.0000 -1.2941 0.3653 N.am 1 ****1 -0.0852 10 C9 -1.8794 -2.3970 0.3124 C.2 1 ****1 0.4865 11 O1 -1.9457 -3.1992 1.2279 O.2 1 ****1 -0.1977 12 N2 -2.6744 -2.3448 -0.8143 N.am 1 ****1 -0.2519 13 C10 -3.7963 -3.2450 -0.9166 C.3 1 ****1 0.0426 14 C11 0.5163 2.3517 4.4283 C.3 1 ****1 -0.0397 15 C12 -4.6933 -2.8783 -2.0700 C.ar 1 ****1 -0.0299 16 C13 -4.4470 -3.3888 -3.3540 C.ar 1 ****1 -0.0544 17 C14 -5.2810 -3.0488 -4.4209 C.ar 1 ****1 -0.0261 18 C15 -6.3537 -2.1913 -4.2082 C.ar 1 ****1 0.1234 19 C16 -6.6068 -1.6625 -2.9486 C.ar 1 ****1 -0.0261 20 C17 -5.7747 -2.0013 -1.8796 C.ar 1 ****1 -0.0544 21 F1 -7.1545 -1.8692 -5.2324 F 1 ****1 -0.2055 22 H -1.0348 0.1651 4.7551 H 1 ****1 0.0622 23 H 1.1366 2.2409 1.8131 H 1 ****1 0.0628 24 H -1.7165 -1.4981 3.1159 H 1 ****1 0.0683 25 H 0.9413 1.0048 -0.8545 H 1 ****1 0.0685 26 H -0.3722 -1.0587 -1.6855 H 1 ****1 0.1376 27 H -2.4791 -1.7040 -1.5358 H 1 ****1 0.1551 28 H -4.3613 -3.2014 -0.0090 H 1 ****1 0.0514 29 H -3.4207 -4.2329 -1.0836 H 1 ****1 0.0514 30 H 0.1037 2.0993 5.3828 H 1 ****1 0.0278 31 H 0.1593 3.3149 4.1289 H 1 ****1 0.0278 32 H 1.5840 2.3720 4.4954 H 1 ****1 0.0278 33 H -3.6450 -4.0191 -3.5104 H 1 ****1 0.0622 34 H -5.1019 -3.4321 -5.3622 H 1 ****1 0.0646 35 H -7.4043 -1.0238 -2.8040 H 1 ****1 0.0646 36 H -5.9551 -1.6051 -0.9439 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 14 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 2 10 8 9 1 11 9 5 1 12 9 10 am 13 10 11 2 14 10 12 am 15 12 13 1 16 13 15 1 17 15 16 ar 18 16 17 ar 19 17 18 ar 20 18 19 ar 21 18 21 1 22 19 20 ar 23 20 15 ar 24 1 22 1 25 3 23 1 26 6 24 1 27 7 25 1 28 8 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 14 30 1 33 14 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 19 35 1 38 20 36 1 @MOLECULE DC-LH-0000938 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5005 1.3398 0.1923 C.ar 1 ****1 -0.0394 2 C2 -1.4208 0.2908 0.1621 C.ar 1 ****1 0.0334 3 C3 -0.9418 -1.0241 0.1503 C.ar 1 ****1 -0.0394 4 C4 0.4328 -1.2833 0.2081 C.ar 1 ****1 -0.0462 5 C5 1.3508 -0.2318 0.2581 C.ar 1 ****1 0.0128 6 C6 0.8760 1.0812 0.2345 C.ar 1 ****1 -0.0462 7 S1 3.1069 -0.5453 0.2999 S.3 1 ****1 -0.0894 8 C7 3.2721 -1.4995 1.8001 C.ar 1 ****1 0.0127 9 C8 2.8881 -0.9666 3.0352 C.ar 1 ****1 -0.0480 10 C9 3.0393 -1.7141 4.2050 C.ar 1 ****1 -0.0607 11 C10 3.5818 -2.9967 4.1488 C.ar 1 ****1 -0.0617 12 C11 3.9763 -3.5318 2.9235 C.ar 1 ****1 -0.0607 13 C12 3.8253 -2.7842 1.7521 C.ar 1 ****1 -0.0480 14 N1 -2.8193 0.4759 0.1467 N.am 1 ****1 -0.2857 15 C13 -3.5006 1.6543 0.3932 C.2 1 ****1 0.2141 16 O1 -3.0094 2.7439 0.6771 O.2 1 ****1 -0.2758 17 C14 -4.9959 1.4761 0.3480 C.3 1 ****1 0.0125 18 H -0.8372 2.3153 0.1835 H 1 ****1 0.0636 19 H -1.6082 -1.8103 0.0985 H 1 ****1 0.0636 20 H 0.7703 -2.2585 0.2137 H 1 ****1 0.0629 21 H 1.5443 1.8674 0.2482 H 1 ****1 0.0629 22 H 2.4908 -0.0153 3.0821 H 1 ****1 0.0629 23 H 2.7490 -1.3164 5.1120 H 1 ****1 0.0618 24 H 3.6912 -3.5496 5.0132 H 1 ****1 0.0618 25 H 4.3803 -4.4806 2.8812 H 1 ****1 0.0618 26 H 4.1231 -3.1815 0.8474 H 1 ****1 0.0629 27 H -3.3670 -0.3154 -0.0610 H 1 ****1 0.1548 28 H -5.2268 0.4651 0.0844 H 1 ****1 0.0323 29 H -5.4122 2.1389 -0.3816 H 1 ****1 0.0323 30 H -5.4108 1.6977 1.3091 H 1 ****1 0.0323 @BOND 1 1 2 ar 2 2 3 ar 3 2 14 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 14 15 am 17 15 16 2 18 15 17 1 19 1 18 1 20 3 19 1 21 4 20 1 22 6 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @MOLECULE DC-LH-0000939 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2735 1.2522 0.2662 C.ar 1 ****1 -0.0394 2 C2 -1.2278 0.2363 0.2155 C.ar 1 ****1 0.0334 3 C3 -0.7960 -1.0965 0.2514 C.ar 1 ****1 -0.0394 4 C4 0.5684 -1.4076 0.2784 C.ar 1 ****1 -0.0462 5 C5 1.5209 -0.3878 0.2838 C.ar 1 ****1 0.0128 6 C6 1.0916 0.9415 0.3117 C.ar 1 ****1 -0.0462 7 S1 3.2567 -0.7941 0.2252 S.3 1 ****1 -0.0894 8 C7 3.7593 0.0659 -1.2602 C.ar 1 ****1 0.0127 9 C8 3.1781 -0.2244 -2.5004 C.ar 1 ****1 -0.0480 10 C9 3.5844 0.4600 -3.6484 C.ar 1 ****1 -0.0607 11 C10 4.5796 1.4322 -3.5654 C.ar 1 ****1 -0.0617 12 C11 5.1672 1.7226 -2.3351 C.ar 1 ****1 -0.0607 13 C12 4.7598 1.0403 -1.1859 C.ar 1 ****1 -0.0480 14 N1 -2.6185 0.4587 0.1210 N.am 1 ****1 -0.2855 15 C13 -3.2608 1.6530 -0.1718 C.2 1 ****1 0.2169 16 O1 -2.7245 2.7325 -0.3780 O.2 1 ****1 -0.2755 17 C14 -4.7781 1.4959 -0.1794 C.3 1 ****1 0.0215 18 C15 -5.4595 2.4690 -1.1271 C.3 1 ****1 -0.0570 19 H -0.5751 2.2391 0.2703 H 1 ****1 0.0636 20 H -1.4926 -1.8579 0.2580 H 1 ****1 0.0636 21 H 0.8709 -2.3941 0.2944 H 1 ****1 0.0629 22 H 1.7871 1.7019 0.3664 H 1 ****1 0.0629 23 H 2.4454 -0.9482 -2.5668 H 1 ****1 0.0629 24 H 3.1474 0.2457 -4.5584 H 1 ****1 0.0618 25 H 4.8812 1.9365 -4.4138 H 1 ****1 0.0618 26 H 5.9040 2.4425 -2.2730 H 1 ****1 0.0618 27 H 5.1994 1.2565 -0.2776 H 1 ****1 0.0629 28 H -3.1977 -0.3212 0.2807 H 1 ****1 0.1548 29 H -5.1456 1.6671 0.8108 H 1 ****1 0.0356 30 H -5.0005 0.5049 -0.5161 H 1 ****1 0.0356 31 H -5.2552 3.4722 -0.8159 H 1 ****1 0.0234 32 H -6.5159 2.2995 -1.1134 H 1 ****1 0.0234 33 H -5.0873 2.3205 -2.1192 H 1 ****1 0.0234 @BOND 1 1 2 ar 2 2 3 ar 3 2 14 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 14 15 am 17 15 16 2 18 15 17 1 19 17 18 1 20 1 19 1 21 3 20 1 22 4 21 1 23 6 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 12 26 1 28 13 27 1 29 14 28 1 30 17 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 18 33 1 @MOLECULE DC-LH-0000940 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2240 1.1508 0.6848 C.ar 1 ****1 -0.0394 2 C2 -1.1986 0.2313 0.3012 C.ar 1 ****1 0.0335 3 C3 -0.7958 -1.0434 -0.1182 C.ar 1 ****1 -0.0394 4 C4 0.5585 -1.3902 -0.1582 C.ar 1 ****1 -0.0462 5 C5 1.5302 -0.4842 0.2708 C.ar 1 ****1 0.0128 6 C6 1.1315 0.7943 0.6715 C.ar 1 ****1 -0.0462 7 S1 3.2588 -0.9184 0.3094 S.3 1 ****1 -0.0894 8 C7 3.3275 -2.3406 1.3952 C.ar 1 ****1 0.0127 9 C8 2.4492 -2.5280 2.4693 C.ar 1 ****1 -0.0480 10 C9 2.5288 -3.6771 3.2627 C.ar 1 ****1 -0.0607 11 C10 3.5195 -4.6263 3.0227 C.ar 1 ****1 -0.0617 12 C11 4.4333 -4.4258 1.9912 C.ar 1 ****1 -0.0607 13 C12 4.3320 -3.2933 1.1769 C.ar 1 ****1 -0.0480 14 N1 -2.5820 0.4929 0.2903 N.am 1 ****1 -0.2853 15 C13 -3.2287 1.6720 0.6276 C.2 1 ****1 0.2198 16 O1 -2.6899 2.7059 0.9908 O.2 1 ****1 -0.2752 17 C14 -4.7524 1.5657 0.4532 C.3 1 ****1 0.0303 18 C15 -5.3406 0.4677 1.3392 C.3 1 ****1 -0.0544 19 C16 -5.4277 2.9016 0.7618 C.3 1 ****1 -0.0544 20 H -0.5019 2.0997 0.9803 H 1 ****1 0.0636 21 H -1.5074 -1.7352 -0.4011 H 1 ****1 0.0636 22 H 0.8407 -2.3198 -0.5064 H 1 ****1 0.0629 23 H 1.8431 1.4834 0.9608 H 1 ****1 0.0629 24 H 1.7363 -1.8115 2.6775 H 1 ****1 0.0629 25 H 1.8517 -3.8220 4.0280 H 1 ****1 0.0618 26 H 3.5761 -5.4751 3.6071 H 1 ****1 0.0618 27 H 5.1855 -5.1132 1.8275 H 1 ****1 0.0618 28 H 5.0047 -3.1576 0.4062 H 1 ****1 0.0629 29 H -3.1606 -0.2522 0.0088 H 1 ****1 0.1548 30 H -4.9401 1.3089 -0.5685 H 1 ****1 0.0389 31 H -5.1633 0.7057 2.3672 H 1 ****1 0.0237 32 H -4.8762 -0.4672 1.1043 H 1 ****1 0.0237 33 H -6.3941 0.3960 1.1663 H 1 ****1 0.0237 34 H -5.2450 3.1663 1.7823 H 1 ****1 0.0237 35 H -6.4817 2.8144 0.5992 H 1 ****1 0.0237 36 H -5.0293 3.6594 0.1200 H 1 ****1 0.0237 @BOND 1 1 2 ar 2 2 3 ar 3 2 14 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 14 15 am 17 15 16 2 18 15 17 1 19 17 18 1 20 17 19 1 21 1 20 1 22 3 21 1 23 4 22 1 24 6 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 @MOLECULE DC-LH-0000941 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3103 1.1435 0.5665 C.ar 1 ****1 -0.0394 2 C2 -1.4585 0.3916 0.3129 C.ar 1 ****1 0.0334 3 C3 -1.3106 -0.9400 -0.0917 C.ar 1 ****1 -0.0394 4 C4 -0.0368 -1.5136 -0.2161 C.ar 1 ****1 -0.0462 5 C5 1.1086 -0.7561 0.0437 C.ar 1 ****1 0.0128 6 C6 0.9617 0.5733 0.4379 C.ar 1 ****1 -0.0462 7 S1 2.7339 -1.4842 -0.0142 S.3 1 ****1 -0.0894 8 C7 3.2010 -1.2042 -1.7123 C.ar 1 ****1 0.0127 9 C8 2.9184 -2.1771 -2.6762 C.ar 1 ****1 -0.0480 10 C9 3.3305 -2.0039 -3.9995 C.ar 1 ****1 -0.0607 11 C10 4.0416 -0.8628 -4.3653 C.ar 1 ****1 -0.0617 12 C11 4.3378 0.1074 -3.4088 C.ar 1 ****1 -0.0607 13 C12 3.9180 -0.0615 -2.0852 C.ar 1 ****1 -0.0480 14 N1 -2.7689 0.8891 0.4666 N.am 1 ****1 -0.2855 15 C13 -3.1404 2.1687 0.8375 C.2 1 ****1 0.2172 16 O1 -2.3747 3.0956 1.0999 O.2 1 ****1 -0.2755 17 C14 -4.6498 2.3462 0.9596 C.3 1 ****1 0.0240 18 C15 -5.0931 1.9242 2.3594 C.3 1 ****1 -0.0476 19 C16 -5.0343 3.7962 0.6788 C.3 1 ****1 -0.0648 20 H -0.4001 2.1311 0.8520 H 1 ****1 0.0636 21 H -2.1478 -1.5059 -0.3009 H 1 ****1 0.0636 22 H 0.0553 -2.5011 -0.5012 H 1 ****1 0.0629 23 H 1.7991 1.1427 0.6370 H 1 ****1 0.0629 24 H 2.4016 -3.0292 -2.4078 H 1 ****1 0.0629 25 H 3.1081 -2.7217 -4.7069 H 1 ****1 0.0618 26 H 4.3486 -0.7360 -5.3424 H 1 ****1 0.0618 27 H 4.8674 0.9514 -3.6777 H 1 ****1 0.0618 28 H 4.1379 0.6597 -1.3805 H 1 ****1 0.0629 29 H -3.5010 0.2549 0.2903 H 1 ****1 0.1548 30 H -5.1420 1.7379 0.2297 H 1 ****1 0.0358 31 H -4.9059 3.3720 0.7952 H 1 ****1 0.0358 32 H -4.4276 1.8602 3.1948 H 1 ****1 0.0267 33 H -5.7336 1.2668 2.9094 H 1 ****1 0.0267 34 H -4.0186 4.0765 0.4925 H 1 ****1 0.0230 35 H -5.5717 4.6378 1.0634 H 1 ****1 0.0230 36 H -5.4876 3.4704 -0.2340 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 14 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 14 15 am 17 15 16 2 18 15 17 1 19 17 18 1 20 18 19 1 21 1 20 1 22 3 21 1 23 4 22 1 24 6 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 17 30 1 32 17 31 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 @MOLECULE DC-LH-0000942 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3868 1.1657 -0.3251 C.ar 1 ****1 -0.0394 2 C2 -1.3461 0.1832 -0.0742 C.ar 1 ****1 0.0335 3 C3 -0.9196 -1.1094 0.2516 C.ar 1 ****1 -0.0394 4 C4 0.4432 -1.4147 0.3145 C.ar 1 ****1 -0.0462 5 C5 1.4000 -0.4284 0.0643 C.ar 1 ****1 0.0128 6 C6 0.9783 0.8610 -0.2622 C.ar 1 ****1 -0.0462 7 S1 3.1421 -0.7967 0.1671 S.3 1 ****1 -0.0894 8 C7 3.2694 -1.3074 1.8733 C.ar 1 ****1 0.0127 9 C8 3.7345 -2.5897 2.1810 C.ar 1 ****1 -0.0480 10 C9 3.8237 -3.0043 3.5118 C.ar 1 ****1 -0.0607 11 C10 3.4522 -2.1384 4.5397 C.ar 1 ****1 -0.0617 12 C11 2.9948 -0.8566 4.2398 C.ar 1 ****1 -0.0607 13 C12 2.9077 -0.4404 2.9106 C.ar 1 ****1 -0.0480 14 N1 -2.7360 0.4070 -0.1350 N.am 1 ****1 -0.2853 15 C13 -3.3793 1.5890 -0.4314 C.2 1 ****1 0.2203 16 O1 -2.8680 2.6706 -0.6865 O.2 1 ****1 -0.2752 17 C14 -4.8693 1.4661 -0.3853 C.3 1 ****1 0.0359 18 C15 -5.7528 2.5972 -0.8588 C.3 1 ****1 -0.0412 19 C16 -5.6456 2.2998 0.6085 C.3 1 ****1 -0.0412 20 H -0.6864 2.1252 -0.5589 H 1 ****1 0.0636 21 H -1.6176 -1.8439 0.4472 H 1 ****1 0.0636 22 H 0.7439 -2.3741 0.5470 H 1 ****1 0.0629 23 H 1.6769 1.5946 -0.4586 H 1 ****1 0.0629 24 H 4.0128 -3.2316 1.4224 H 1 ****1 0.0629 25 H 4.1649 -3.9525 3.7345 H 1 ****1 0.0618 26 H 3.5160 -2.4468 5.5225 H 1 ****1 0.0618 27 H 2.7206 -0.2153 5.0005 H 1 ****1 0.0618 28 H 2.5750 0.5116 2.6915 H 1 ****1 0.0629 29 H -3.3122 -0.3682 0.0558 H 1 ****1 0.1548 30 H -4.7925 0.4253 -0.6212 H 1 ****1 0.0394 31 H -6.6609 2.3826 -1.3826 H 1 ****1 0.0273 32 H -5.6069 3.4661 -1.4659 H 1 ****1 0.0273 33 H -5.1297 2.9785 1.2550 H 1 ****1 0.0273 34 H -6.3457 2.0869 1.3891 H 1 ****1 0.0273 @BOND 1 1 2 ar 2 2 3 ar 3 2 14 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 14 15 am 17 15 16 2 18 15 17 1 19 17 18 1 20 17 19 1 21 19 18 1 22 1 20 1 23 3 21 1 24 4 22 1 25 6 23 1 26 9 24 1 27 10 25 1 28 11 26 1 29 12 27 1 30 13 28 1 31 14 29 1 32 17 30 1 33 18 31 1 34 18 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000943 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7167 0.9183 -0.6634 C.ar 1 ****1 -0.0189 2 C2 -1.4107 -0.1881 -0.1792 C.ar 1 ****1 0.1202 3 C3 -0.6966 -1.2716 0.3407 C.ar 1 ****1 -0.0189 4 C4 0.7024 -1.2575 0.3488 C.ar 1 ****1 -0.0445 5 C5 1.3971 -0.1568 -0.1554 C.ar 1 ****1 0.0130 6 C6 0.6795 0.9352 -0.6532 C.ar 1 ****1 -0.0445 7 S1 3.1800 -0.1375 -0.1379 S.3 1 ****1 -0.0894 8 C7 3.5368 0.0782 -1.8738 C.ar 1 ****1 0.0127 9 C8 3.1211 -0.8711 -2.8141 C.ar 1 ****1 -0.0480 10 C9 3.4224 -0.7022 -4.1665 C.ar 1 ****1 -0.0607 11 C10 4.1440 0.4140 -4.5859 C.ar 1 ****1 -0.0617 12 C11 4.5616 1.3641 -3.6546 C.ar 1 ****1 -0.0607 13 C12 4.2597 1.1965 -2.3011 C.ar 1 ****1 -0.0480 14 O1 -2.7740 -0.3002 -0.1331 O.3 1 ****1 -0.4951 15 C13 -3.4834 0.4972 -1.0769 C.3 1 ****1 0.0788 16 H -1.2372 1.7299 -1.0315 H 1 ****1 0.0654 17 H -1.2040 -2.0861 0.7204 H 1 ****1 0.0654 18 H 1.2225 -2.0637 0.7289 H 1 ****1 0.0630 19 H 1.1850 1.7588 -1.0153 H 1 ****1 0.0630 20 H 2.5892 -1.7001 -2.5061 H 1 ****1 0.0629 21 H 3.1108 -1.4040 -4.8561 H 1 ****1 0.0618 22 H 4.3691 0.5373 -5.5854 H 1 ****1 0.0618 23 H 5.0939 2.1917 -3.9656 H 1 ****1 0.0618 24 H 4.5713 1.9005 -1.6139 H 1 ****1 0.0629 25 H -4.5349 0.3382 -0.9592 H 1 ****1 0.0660 26 H -3.1898 0.2222 -2.0683 H 1 ****1 0.0660 27 H -3.2582 1.5301 -0.9118 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 14 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 6 1 ar 9 7 8 1 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 8 ar 16 14 15 1 17 1 16 1 18 3 17 1 19 4 18 1 20 6 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @MOLECULE DC-LH-0000944 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8370 -0.6883 -1.4769 C.ar 1 ****1 -0.0578 2 C2 -1.5450 -0.8908 -0.2985 C.ar 1 ****1 -0.0435 3 C3 -0.8417 -0.8950 0.8946 C.ar 1 ****1 0.0288 4 N1 0.4938 -0.7167 0.9816 N.ar 1 ****1 -0.2484 5 C4 1.1667 -0.5293 -0.1778 C.ar 1 ****1 0.1015 6 C5 0.5415 -0.5030 -1.4194 C.ar 1 ****1 -0.0295 7 S1 2.9325 -0.3145 -0.0650 S.3 1 ****1 -0.0699 8 C6 3.4652 -2.0123 -0.1971 C.ar 1 ****1 0.0142 9 C7 4.3063 -2.3931 -1.2477 C.ar 1 ****1 -0.0479 10 C8 4.7314 -3.7186 -1.3650 C.ar 1 ****1 -0.0607 11 C9 4.3233 -4.6682 -0.4293 C.ar 1 ****1 -0.0617 12 C10 3.4951 -4.2937 0.6270 C.ar 1 ****1 -0.0607 13 C11 3.0711 -2.9688 0.7452 C.ar 1 ****1 -0.0479 14 H -1.3277 -0.6755 -2.3847 H 1 ****1 0.0619 15 H -2.5669 -1.0342 -0.3120 H 1 ****1 0.0633 16 H -1.3697 -1.0432 1.7688 H 1 ****1 0.0830 17 H 1.0883 -0.3492 -2.2810 H 1 ****1 0.0644 18 H 4.6142 -1.6918 -1.9393 H 1 ****1 0.0629 19 H 5.3481 -3.9952 -2.1449 H 1 ****1 0.0618 20 H 4.6344 -5.6481 -0.5189 H 1 ****1 0.0618 21 H 3.1953 -4.9955 1.3217 H 1 ****1 0.0618 22 H 2.4634 -2.6931 1.5324 H 1 ****1 0.0629 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 1 14 1 16 2 15 1 17 3 16 1 18 6 17 1 19 9 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 @MOLECULE DC-LH-0000945 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5585 -0.4015 3.8469 C.ar 1 ****1 0.0319 2 C2 3.0634 0.7073 4.4832 C.ar 1 ****1 -0.0254 3 C3 3.4898 1.7210 3.6588 C.ar 1 ****1 0.0319 4 N1 3.4327 1.6611 2.3165 N.ar 1 ****1 -0.2300 5 C4 2.9279 0.5282 1.7935 C.ar 1 ****1 0.1929 6 N2 2.4767 -0.5183 2.5096 N.ar 1 ****1 -0.2300 7 S1 2.8471 0.4056 0.0248 S.3 1 ****1 -0.0500 8 C5 4.4718 -0.2538 -0.2899 C.ar 1 ****1 0.0156 9 C6 5.5520 0.6068 -0.5102 C.ar 1 ****1 -0.0479 10 C7 6.8235 0.0889 -0.7649 C.ar 1 ****1 -0.0607 11 C8 7.0196 -1.2909 -0.8047 C.ar 1 ****1 -0.0617 12 C9 5.9458 -2.1540 -0.5904 C.ar 1 ****1 -0.0607 13 C10 4.6739 -1.6370 -0.3356 C.ar 1 ****1 -0.0479 14 H 2.2239 -1.1869 4.4268 H 1 ****1 0.0831 15 H 3.1186 0.7742 5.5116 H 1 ****1 0.0648 16 H 3.8746 2.5742 4.0934 H 1 ****1 0.0831 17 H 5.4089 1.6285 -0.4843 H 1 ****1 0.0629 18 H 7.6184 0.7277 -0.9237 H 1 ****1 0.0618 19 H 7.9595 -1.6734 -0.9928 H 1 ****1 0.0618 20 H 6.0910 -3.1753 -0.6202 H 1 ****1 0.0618 21 H 3.8801 -2.2779 -0.1804 H 1 ****1 0.0629 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 5 7 1 7 6 1 ar 8 7 8 1 9 8 9 ar 10 9 10 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 8 ar 15 1 14 1 16 2 15 1 17 3 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 13 21 1 @MOLECULE DC-LH-0000946 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2710 0.2866 -0.4398 C.3 1 ****1 0.0234 2 S1 -0.4006 0.5848 0.2249 S.3 1 ****1 -0.1205 3 C2 -1.2088 -0.9176 -0.2948 C.ar 1 ****1 0.0082 4 C3 -0.7844 -2.1686 0.1609 C.ar 1 ****1 -0.0481 5 C4 -1.4490 -3.3314 -0.2405 C.ar 1 ****1 -0.0578 6 C5 -2.5473 -3.2591 -1.1042 C.ar 1 ****1 -0.0504 7 C6 -2.9879 -2.0033 -1.5366 C.ar 1 ****1 -0.0578 8 C7 -2.3225 -0.8411 -1.1350 C.ar 1 ****1 -0.0481 9 C8 2.1997 1.4378 -0.1413 C.ar 1 ****1 -0.0372 10 C9 2.9554 1.4549 1.0410 C.ar 1 ****1 -0.0578 11 C10 3.8133 2.5205 1.3191 C.ar 1 ****1 -0.0615 12 C11 3.9204 3.5827 0.4238 C.ar 1 ****1 -0.0617 13 C12 3.1662 3.5833 -0.7482 C.ar 1 ****1 -0.0615 14 C13 2.3078 2.5185 -1.0289 C.ar 1 ****1 -0.0578 15 C14 -3.2883 -4.5018 -1.5009 C.3 1 ****1 -0.0397 16 H 1.2056 0.1588 -1.5001 H 1 ****1 0.0428 17 H 1.6654 -0.5918 0.0268 H 1 ****1 0.0428 18 H 0.0250 -2.2347 0.7977 H 1 ****1 0.0629 19 H -1.1271 -4.2498 0.1029 H 1 ****1 0.0621 20 H -3.8100 -1.9346 -2.1566 H 1 ****1 0.0621 21 H -2.6562 0.0794 -1.4612 H 1 ****1 0.0629 22 H 2.8762 0.6735 1.7103 H 1 ****1 0.0621 23 H 4.3688 2.5215 2.1888 H 1 ****1 0.0618 24 H 4.5576 4.3683 0.6283 H 1 ****1 0.0618 25 H 3.2424 4.3719 -1.4095 H 1 ****1 0.0618 26 H 1.7485 2.5267 -1.8961 H 1 ****1 0.0621 27 H -2.8038 -5.3566 -1.0772 H 1 ****1 0.0278 28 H -3.2951 -4.5878 -2.5674 H 1 ****1 0.0278 29 H -4.2945 -4.4473 -1.1410 H 1 ****1 0.0278 @BOND 1 1 2 1 2 1 9 1 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 15 1 9 7 8 ar 10 8 3 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 ar 15 13 14 ar 16 14 9 ar 17 1 16 1 18 1 17 1 19 4 18 1 20 5 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @MOLECULE DC-LH-0000947 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.8409 0.8083 1.1825 C.ar 1 ****1 0.1015 2 S1 -3.0059 0.3479 -0.0857 S.3 1 ****1 -0.0699 3 C2 -3.9054 1.8773 -0.2702 C.ar 1 ****1 0.0142 4 C3 -5.2828 1.9071 -0.0331 C.ar 1 ****1 -0.0477 5 C4 -6.0015 3.0965 -0.1901 C.ar 1 ****1 -0.0578 6 C5 -5.3548 4.2675 -0.6025 C.ar 1 ****1 -0.0504 7 C6 -3.9752 4.2363 -0.8329 C.ar 1 ****1 -0.0578 8 C7 -3.2582 3.0475 -0.6765 C.ar 1 ****1 -0.0477 9 C8 -6.1189 5.5512 -0.7373 C.3 1 ****1 -0.0397 10 C9 -2.1769 0.6462 2.5215 C.ar 1 ****1 -0.0295 11 C10 -1.2484 1.0092 3.4925 C.ar 1 ****1 -0.0578 12 C11 -0.0169 1.5172 3.0994 C.ar 1 ****1 -0.0435 13 C12 0.2366 1.6399 1.7430 C.ar 1 ****1 0.0288 14 N1 -0.6441 1.2967 0.7780 N.ar 1 ****1 -0.2484 15 H -5.7720 1.0467 0.2594 H 1 ****1 0.0629 16 H -7.0158 3.1110 -0.0006 H 1 ****1 0.0621 17 H -3.4840 5.0971 -1.1204 H 1 ****1 0.0621 18 H -2.2432 3.0334 -0.8623 H 1 ****1 0.0629 19 H -7.1524 5.3753 -0.5234 H 1 ****1 0.0278 20 H -6.0195 5.9221 -1.7360 H 1 ****1 0.0278 21 H -5.7297 6.2719 -0.0488 H 1 ****1 0.0278 22 H -3.0970 0.2640 2.7903 H 1 ****1 0.0644 23 H -1.4725 0.9021 4.4942 H 1 ****1 0.0619 24 H 0.6896 1.7956 3.7983 H 1 ****1 0.0633 25 H 1.1528 2.0157 1.4525 H 1 ****1 0.0830 @BOND 1 1 2 1 2 1 10 ar 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 8 3 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 14 ar 15 14 1 ar 16 4 15 1 17 5 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 9 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 @MOLECULE DC-LH-0000948 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5333 0.6674 0.1939 C.ar 1 ****1 0.1934 2 S1 -1.4875 2.1523 0.3956 S.3 1 ****1 -0.0500 3 C2 -1.7531 2.5941 -1.3106 C.ar 1 ****1 0.0156 4 C3 -2.5151 1.7842 -2.1582 C.ar 1 ****1 -0.0476 5 C4 -2.7153 2.1472 -3.4931 C.ar 1 ****1 -0.0578 6 C5 -2.1545 3.3250 -3.9995 C.ar 1 ****1 -0.0504 7 C6 -1.4244 4.1536 -3.1399 C.ar 1 ****1 -0.0578 8 C7 -1.2231 3.7890 -1.8054 C.ar 1 ****1 -0.0476 9 C8 -2.3805 3.7237 -5.4277 C.3 1 ****1 -0.0397 10 N1 -1.2046 -0.4975 0.1456 N.ar 1 ****1 -0.2269 11 C9 -0.4683 -1.6161 0.0046 C.ar 1 ****1 0.0428 12 C10 0.9100 -1.5889 -0.0848 C.ar 1 ****1 -0.0195 13 C11 1.5112 -0.3475 -0.0164 C.ar 1 ****1 0.0428 14 N2 0.8047 0.7909 0.1221 N.ar 1 ****1 -0.2269 15 C12 -1.2032 -2.9211 -0.0518 C.3 1 ****1 -0.0222 16 C13 3.0023 -0.2247 -0.1150 C.3 1 ****1 -0.0222 17 H -2.9325 0.9126 -1.7959 H 1 ****1 0.0629 18 H -3.2806 1.5425 -4.1094 H 1 ****1 0.0621 19 H -1.0319 5.0401 -3.4936 H 1 ****1 0.0621 20 H -0.6798 4.4061 -1.1816 H 1 ****1 0.0629 21 H -2.9552 2.9687 -5.9222 H 1 ****1 0.0278 22 H -1.4374 3.8342 -5.9208 H 1 ****1 0.0278 23 H -2.9103 4.6529 -5.4590 H 1 ****1 0.0278 24 H 1.4628 -2.4531 -0.1971 H 1 ****1 0.0653 25 H -2.2547 -2.7421 0.0325 H 1 ****1 0.0293 26 H -0.8820 -3.5464 0.7548 H 1 ****1 0.0293 27 H -0.9974 -3.4063 -0.9830 H 1 ****1 0.0293 28 H 3.4341 -1.1980 -0.2209 H 1 ****1 0.0293 29 H 3.3814 0.2390 0.7717 H 1 ****1 0.0293 30 H 3.2556 0.3724 -0.9660 H 1 ****1 0.0293 @BOND 1 1 2 1 2 1 10 ar 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 8 3 ar 11 10 11 ar 12 11 12 ar 13 11 15 1 14 12 13 ar 15 13 14 ar 16 13 16 1 17 14 1 ar 18 4 17 1 19 5 18 1 20 7 19 1 21 8 20 1 22 9 21 1 23 9 22 1 24 9 23 1 25 12 24 1 26 15 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @MOLECULE DC-LH-0000949 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9821 -1.7301 1.7886 C.ar 1 ****1 0.1391 2 S1 2.2024 -1.8777 0.0560 S.3 1 ****1 -0.0628 3 C2 1.8572 -3.6212 -0.0933 C.ar 1 ****1 0.0147 4 C3 2.7163 -4.5786 0.4550 C.ar 1 ****1 -0.0477 5 C4 2.4351 -5.9413 0.3213 C.ar 1 ****1 -0.0578 6 C5 1.2997 -6.3657 -0.3777 C.ar 1 ****1 -0.0504 7 C6 0.4453 -5.4063 -0.9333 C.ar 1 ****1 -0.0578 8 C7 0.7262 -4.0436 -0.7984 C.ar 1 ****1 -0.0477 9 C8 0.9671 -7.8245 -0.4871 C.3 1 ****1 -0.0397 10 S2 0.4655 -1.3658 2.5060 S.2 1 ****1 -0.0691 11 C9 1.2097 -1.3809 4.0509 C.ar 1 ****1 -0.0037 12 C10 2.5533 -1.6601 3.9140 C.ar 1 ****1 0.0360 13 N1 2.9937 -1.8578 2.6197 N.ar 1 ****1 -0.2407 14 H 3.5633 -4.2772 0.9616 H 1 ****1 0.0629 15 H 3.0692 -6.6390 0.7409 H 1 ****1 0.0621 16 H -0.3982 -5.7071 -1.4463 H 1 ****1 0.0621 17 H 0.0951 -3.3453 -1.2216 H 1 ****1 0.0629 18 H 1.7301 -8.4012 -0.0073 H 1 ****1 0.0278 19 H 0.9076 -8.1003 -1.5192 H 1 ****1 0.0278 20 H 0.0266 -8.0125 -0.0129 H 1 ****1 0.0278 21 H 0.7262 -1.2075 4.9460 H 1 ****1 0.0709 22 H 3.1883 -1.7176 4.7256 H 1 ****1 0.0835 @BOND 1 1 2 1 2 1 10 ar 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 8 3 ar 11 10 11 ar 12 11 12 ar 13 12 13 ar 14 13 1 ar 15 4 14 1 16 5 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 9 19 1 21 9 20 1 22 11 21 1 23 12 22 1 @MOLECULE DC-LH-0000950 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0815 0.4289 -0.6601 C.ar 1 ****1 0.1404 2 S1 3.6281 0.7726 0.0926 S.3 1 ****1 -0.0628 3 C2 3.6689 2.5270 -0.2312 C.ar 1 ****1 0.0147 4 C3 2.7457 3.3942 0.3613 C.ar 1 ****1 -0.0477 5 C4 2.7875 4.7645 0.0912 C.ar 1 ****1 -0.0578 6 C5 3.7534 5.2870 -0.7758 C.ar 1 ****1 -0.0504 7 C6 4.7008 4.4234 -1.3375 C.ar 1 ****1 -0.0578 8 C7 4.6574 3.0522 -1.0689 C.ar 1 ****1 -0.0477 9 C8 3.8089 6.7603 -1.0521 C.3 1 ****1 -0.0397 10 S2 1.9385 -0.0547 -2.2950 S.2 1 ****1 -0.0606 11 C9 0.2280 -0.1446 -2.1125 C.ar 1 ****1 0.0400 12 C10 -0.1055 0.1975 -0.7998 C.ar 1 ****1 0.0795 13 N1 0.9621 0.5161 0.0219 N.ar 1 ****1 -0.2324 14 C11 -0.7489 -0.4932 -3.0602 C.ar 1 ****1 -0.0459 15 C12 -2.0891 -0.4907 -2.6609 C.ar 1 ****1 -0.0606 16 C13 -2.4452 -0.1523 -1.3592 C.ar 1 ****1 -0.0597 17 C14 -1.4643 0.1915 -0.4231 C.ar 1 ****1 -0.0352 18 H 2.0288 3.0197 1.0022 H 1 ****1 0.0629 19 H 2.1014 5.3954 0.5342 H 1 ****1 0.0621 20 H 5.4368 4.8017 -1.9542 H 1 ****1 0.0621 21 H 5.3589 2.4241 -1.4913 H 1 ****1 0.0629 22 H 3.0078 7.2499 -0.5388 H 1 ****1 0.0278 23 H 3.7146 6.9297 -2.1044 H 1 ****1 0.0278 24 H 4.7439 7.1523 -0.7101 H 1 ****1 0.0278 25 H -0.4843 -0.7446 -4.0255 H 1 ****1 0.0629 26 H -2.8235 -0.7430 -3.3406 H 1 ****1 0.0618 27 H -3.4394 -0.1550 -1.0825 H 1 ****1 0.0618 28 H -1.7346 0.4403 0.5413 H 1 ****1 0.0639 @BOND 1 1 2 1 2 1 10 ar 3 2 3 1 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 9 1 9 7 8 ar 10 8 3 ar 11 10 11 ar 12 11 12 ar 13 11 14 ar 14 12 13 ar 15 13 1 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 4 18 1 21 5 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 9 23 1 26 9 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 @MOLECULE DC-LH-0000951 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3907 -0.8747 0.3519 C.ar 1 ****1 -0.0582 2 C2 2.3865 0.4028 0.9034 C.ar 1 ****1 -0.0598 3 C3 1.2280 1.1864 0.8544 C.ar 1 ****1 -0.0364 4 C4 0.0568 0.7114 0.2414 C.ar 1 ****1 0.0830 5 C5 0.0668 -0.6043 -0.2459 C.ar 1 ****1 0.1428 6 C6 1.2280 -1.3802 -0.2217 C.ar 1 ****1 -0.0181 7 N1 -1.1469 1.4813 0.1403 N.am 1 ****1 -0.2340 8 C7 -2.3516 0.8288 -0.1524 C.2 1 ****1 0.2619 9 C8 -2.2289 -0.6872 -0.2400 C.3 1 ****1 0.1661 10 O1 -1.0340 -1.1987 -0.8014 O.3 1 ****1 -0.4809 11 O2 -3.4515 1.3667 -0.2933 O.2 1 ****1 -0.2712 12 C9 -1.1059 2.9079 0.2581 C.ar 1 ****1 0.0415 13 C10 -2.1141 3.5971 0.9474 C.ar 1 ****1 -0.0399 14 C11 -2.0924 4.9915 1.0504 C.ar 1 ****1 -0.0600 15 C12 -1.0696 5.7210 0.4509 C.ar 1 ****1 -0.0616 16 C13 -0.0735 5.0582 -0.2600 C.ar 1 ****1 -0.0600 17 C14 -0.0956 3.6639 -0.3610 C.ar 1 ****1 -0.0399 18 H 3.2513 -1.4441 0.3682 H 1 ****1 0.0619 19 H 3.2399 0.7734 1.3498 H 1 ****1 0.0618 20 H 1.2343 2.1285 1.2756 H 1 ****1 0.0637 21 H 1.2237 -2.3284 -0.6293 H 1 ****1 0.0655 22 H -3.0445 -1.0444 -0.8334 H 1 ****1 0.0795 23 H -2.2303 -1.0277 0.7744 H 1 ****1 0.0795 24 H -2.8838 3.0672 1.3853 H 1 ****1 0.0636 25 H -2.8364 5.4809 1.5720 H 1 ****1 0.0618 26 H -1.0499 6.7495 0.5334 H 1 ****1 0.0618 27 H 0.6818 5.5962 -0.7129 H 1 ****1 0.0618 28 H 0.6417 3.1820 -0.8988 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 1 18 1 21 2 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 9 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 @MOLECULE DC-LH-0000952 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3973 -0.8948 0.3477 C.ar 1 ****1 -0.0582 2 C2 2.3923 0.3793 0.9070 C.ar 1 ****1 -0.0598 3 C3 1.2352 1.1648 0.8577 C.ar 1 ****1 -0.0364 4 C4 0.0661 0.6954 0.2363 C.ar 1 ****1 0.0830 5 C5 0.0764 -0.6173 -0.2590 C.ar 1 ****1 0.1428 6 C6 1.2365 -1.3951 -0.2343 C.ar 1 ****1 -0.0181 7 N1 -1.1361 1.4674 0.1350 N.am 1 ****1 -0.2340 8 C7 -2.3406 0.8184 -0.1664 C.2 1 ****1 0.2619 9 C8 -2.2194 -0.6971 -0.2639 C.3 1 ****1 0.1661 10 O1 -1.0226 -1.2067 -0.8231 O.3 1 ****1 -0.4809 11 O2 -3.4394 1.3584 -0.3073 O.2 1 ****1 -0.2712 12 C9 -1.0941 2.8932 0.2619 C.ar 1 ****1 0.0415 13 C10 -2.1020 3.5785 0.9529 C.ar 1 ****1 -0.0397 14 C11 -2.0797 4.9732 1.0661 C.ar 1 ****1 -0.0571 15 C12 -1.0616 5.7190 0.4658 C.ar 1 ****1 -0.0503 16 C13 -0.0570 5.0470 -0.2348 C.ar 1 ****1 -0.0571 17 C14 -0.0808 3.6522 -0.3454 C.ar 1 ****1 -0.0397 18 C15 -1.0257 7.2111 0.6117 C.3 1 ****1 -0.0397 19 H 3.2570 -1.4655 0.3644 H 1 ****1 0.0619 20 H 3.2443 0.7460 1.3595 H 1 ****1 0.0618 21 H 1.2408 2.1043 1.2847 H 1 ****1 0.0637 22 H 1.2326 -2.3407 -0.6477 H 1 ****1 0.0655 23 H -3.0326 -1.0491 -0.8636 H 1 ****1 0.0795 24 H -2.2258 -1.0444 0.7482 H 1 ****1 0.0795 25 H -2.8732 3.0463 1.3853 H 1 ****1 0.0636 26 H -2.8216 5.4552 1.5975 H 1 ****1 0.0621 27 H 0.7079 5.5829 -0.6738 H 1 ****1 0.0621 28 H 0.6590 3.1733 -0.8824 H 1 ****1 0.0636 29 H -1.8750 7.5347 1.1764 H 1 ****1 0.0278 30 H -1.0476 7.6648 -0.3570 H 1 ****1 0.0278 31 H -0.1290 7.4983 1.1200 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 @MOLECULE DC-LH-0000953 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5511 -0.7630 -0.0594 C.ar 1 ****1 -0.0582 2 C2 2.5086 0.5832 -0.4087 C.ar 1 ****1 -0.0598 3 C3 1.2998 1.2862 -0.3547 C.ar 1 ****1 -0.0364 4 C4 0.1141 0.6587 0.0620 C.ar 1 ****1 0.0830 5 C5 0.1706 -0.7146 0.3435 C.ar 1 ****1 0.1428 6 C6 1.3795 -1.4139 0.3153 C.ar 1 ****1 -0.0181 7 N1 -1.1434 1.3375 0.1599 N.am 1 ****1 -0.2340 8 C7 -2.3221 0.5839 0.2325 C.2 1 ****1 0.2619 9 C8 -2.1050 -0.9184 0.1031 C.3 1 ****1 0.1661 10 O1 -0.9316 -1.4470 0.6934 O.3 1 ****1 -0.4809 11 O2 -3.4642 1.0335 0.3445 O.2 1 ****1 -0.2712 12 C9 -1.1889 2.7651 0.2604 C.ar 1 ****1 0.0418 13 C10 -2.1748 3.4982 -0.4129 C.ar 1 ****1 -0.0370 14 C11 -2.2374 4.8922 -0.3055 C.ar 1 ****1 -0.0487 15 C12 -1.3175 5.5865 0.4849 C.ar 1 ****1 -0.0587 16 C13 -0.3561 4.8618 1.1938 C.ar 1 ****1 -0.0597 17 C14 -0.2941 3.4683 1.0832 C.ar 1 ****1 -0.0399 18 C15 -1.4130 7.0758 0.6325 C.3 1 ****1 -0.0397 19 H 3.4464 -1.2759 -0.0780 H 1 ****1 0.0619 20 H 3.3709 1.0645 -0.7083 H 1 ****1 0.0618 21 H 1.2791 2.2818 -0.6254 H 1 ****1 0.0637 22 H 1.4039 -2.4130 0.5723 H 1 ****1 0.0655 23 H -2.0762 -1.1527 -0.9405 H 1 ****1 0.0795 24 H -2.9148 -1.3657 0.6408 H 1 ****1 0.0795 25 H -2.8659 3.0024 -0.9973 H 1 ****1 0.0639 26 H -1.3478 6.6164 0.5440 H 1 ****1 0.0620 27 H 0.3129 5.3577 1.8033 H 1 ****1 0.0618 28 H 0.4212 2.9485 1.6152 H 1 ****1 0.0636 29 H -2.0365 7.8721 0.2832 H 1 ****1 0.0278 30 H -0.4062 7.2442 0.3120 H 1 ****1 0.0278 31 H -1.4457 7.0399 1.7014 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 18 1 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 13 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 @MOLECULE DC-LH-0000954 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1458 -0.8790 1.0166 C.ar 1 ****1 -0.0582 2 C2 2.0030 0.4223 1.4889 C.ar 1 ****1 -0.0598 3 C3 0.9354 1.2144 1.0539 C.ar 1 ****1 -0.0364 4 C4 -0.0044 0.7183 0.1348 C.ar 1 ****1 0.0830 5 C5 0.1319 -0.6106 -0.2923 C.ar 1 ****1 0.1428 6 C6 1.2099 -1.3954 0.1245 C.ar 1 ****1 -0.0181 7 N1 -1.0951 1.4982 -0.3565 N.am 1 ****1 -0.2337 8 C7 -2.1044 0.8923 -1.1064 C.2 1 ****1 0.2619 9 C8 -2.0228 -0.6282 -1.1267 C.3 1 ****1 0.1661 10 O1 -0.7338 -1.2117 -1.1654 O.3 1 ****1 -0.4809 11 O2 -3.0311 1.4769 -1.6694 O.2 1 ****1 -0.2712 12 C9 -1.0656 2.9167 -0.2176 C.ar 1 ****1 0.0444 13 C10 -2.1115 3.6257 0.4080 C.ar 1 ****1 -0.0287 14 C11 -2.0488 5.0302 0.4555 C.ar 1 ****1 -0.0571 15 C12 -0.9627 5.7212 -0.0821 C.ar 1 ****1 -0.0614 16 C13 0.0747 5.0210 -0.6868 C.ar 1 ****1 -0.0600 17 C14 0.0216 3.6291 -0.7586 C.ar 1 ****1 -0.0397 18 C15 -3.3040 2.9510 1.0288 C.3 1 ****1 -0.0379 19 H 2.9416 -1.4584 1.3262 H 1 ****1 0.0619 20 H 2.6864 0.8038 2.1615 H 1 ****1 0.0618 21 H 0.8366 2.1769 1.4130 H 1 ****1 0.0637 22 H 1.3127 -2.3593 -0.2294 H 1 ****1 0.0655 23 H -2.5540 -0.9664 -1.9918 H 1 ****1 0.0795 24 H -2.4342 -0.9365 -0.1883 H 1 ****1 0.0795 25 H -2.8188 5.5580 0.8953 H 1 ****1 0.0621 26 H -0.9294 6.7513 -0.0308 H 1 ****1 0.0618 27 H 0.8815 5.5293 -1.0814 H 1 ****1 0.0618 28 H 0.7906 3.1139 -1.2150 H 1 ****1 0.0636 29 H -3.2128 1.8909 0.9162 H 1 ****1 0.0278 30 H -4.1964 3.2859 0.5426 H 1 ****1 0.0278 31 H -3.3511 3.1964 2.0692 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 13 18 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 @MOLECULE DC-LH-0000955 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4223 -1.0596 0.0099 C.ar 1 ****1 -0.0582 2 C2 2.5671 0.2720 0.3835 C.ar 1 ****1 -0.0598 3 C3 1.4435 1.1004 0.4767 C.ar 1 ****1 -0.0364 4 C4 0.1550 0.6147 0.1875 C.ar 1 ****1 0.0830 5 C5 0.0296 -0.7413 -0.1448 C.ar 1 ****1 0.1428 6 C6 1.1528 -1.5657 -0.2566 C.ar 1 ****1 -0.0181 7 N1 -1.0205 1.4258 0.2543 N.am 1 ****1 -0.2340 8 C7 -2.2850 0.8342 0.2113 C.2 1 ****1 0.2619 9 C8 -2.2540 -0.6895 0.2148 C.3 1 ****1 0.1661 10 O1 -1.1697 -1.3360 -0.4244 O.3 1 ****1 -0.4809 11 O2 -3.3598 1.4386 0.2156 O.2 1 ****1 -0.2712 12 C9 -0.9031 2.8426 0.2948 C.ar 1 ****1 0.0418 13 C10 -0.1248 3.5229 -0.6535 C.ar 1 ****1 -0.0365 14 C11 -0.0123 4.9138 -0.6083 C.ar 1 ****1 -0.0182 15 C12 -0.6697 5.6475 0.3805 C.ar 1 ****1 0.1202 16 C13 -1.4602 4.9772 1.3140 C.ar 1 ****1 -0.0182 17 C14 -1.5907 3.5845 1.2575 C.ar 1 ****1 -0.0365 18 O3 -0.4685 6.9987 0.3215 O.3 1 ****1 -0.4951 19 C15 -1.1292 7.7821 1.3075 C.3 1 ****1 0.0788 20 H 3.2511 -1.6694 -0.0694 H 1 ****1 0.0619 21 H 3.5046 0.6496 0.5924 H 1 ****1 0.0618 22 H 1.5618 2.0850 0.7624 H 1 ****1 0.0637 23 H 1.0409 -2.5524 -0.5376 H 1 ****1 0.0655 24 H -3.1506 -1.0266 -0.2621 H 1 ****1 0.0795 25 H -2.1484 -0.9510 1.2470 H 1 ****1 0.0795 26 H 0.3676 2.9921 -1.3890 H 1 ****1 0.0637 27 H 0.5618 5.4037 -1.3121 H 1 ****1 0.0655 28 H -1.9507 5.5100 2.0493 H 1 ****1 0.0655 29 H -2.2016 3.1010 1.9344 H 1 ****1 0.0637 30 H -0.8954 8.8154 1.1576 H 1 ****1 0.0660 31 H -0.8026 7.4801 2.2807 H 1 ****1 0.0660 32 H -2.1866 7.6401 1.2262 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 9 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 19 30 1 33 19 31 1 34 19 32 1 @MOLECULE DC-LH-0000956 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4535 -1.1072 0.0259 C.ar 1 ****1 -0.0582 2 C2 2.6075 0.1730 0.5514 C.ar 1 ****1 -0.0598 3 C3 1.5061 1.0292 0.6549 C.ar 1 ****1 -0.0364 4 C4 0.2312 0.6141 0.2371 C.ar 1 ****1 0.0830 5 C5 0.0877 -0.7004 -0.2291 C.ar 1 ****1 0.1428 6 C6 1.1919 -1.5436 -0.3675 C.ar 1 ****1 -0.0181 7 N1 -0.9239 1.4506 0.3170 N.am 1 ****1 -0.2339 8 C7 -2.2001 0.8833 0.2113 C.2 1 ****1 0.2619 9 C8 -2.1886 -0.6377 0.1055 C.3 1 ****1 0.1661 10 O1 -1.1174 -1.2263 -0.6103 O.3 1 ****1 -0.4809 11 O2 -3.2630 1.4952 0.2390 O.2 1 ****1 -0.2712 12 C9 -0.7802 2.8702 0.3796 C.ar 1 ****1 0.0450 13 C10 0.0686 3.5479 -0.5141 C.ar 1 ****1 0.0018 14 C11 0.1394 4.9438 -0.5077 C.ar 1 ****1 0.1219 15 C12 -0.6492 5.6697 0.3847 C.ar 1 ****1 -0.0198 16 C13 -1.4879 5.0115 1.2812 C.ar 1 ****1 -0.0565 17 C14 -1.5605 3.6188 1.2711 C.ar 1 ****1 -0.0397 18 O3 0.8942 5.7023 -1.3605 O.3 1 ****1 -0.4951 19 C15 2.0581 5.0744 -1.8840 C.3 1 ****1 0.0788 20 H 3.2710 -1.7295 -0.0714 H 1 ****1 0.0619 21 H 3.5375 0.4913 0.8657 H 1 ****1 0.0618 22 H 1.6319 1.9772 1.0428 H 1 ****1 0.0637 23 H 1.0726 -2.4900 -0.7614 H 1 ****1 0.0655 24 H -3.0981 -0.9344 -0.3737 H 1 ****1 0.0795 25 H -2.0734 -0.9845 1.1112 H 1 ****1 0.0795 26 H 0.6443 3.0097 -1.1804 H 1 ****1 0.0673 27 H -0.6111 6.7010 0.3808 H 1 ****1 0.0654 28 H -2.0548 5.5537 1.9518 H 1 ****1 0.0619 29 H -2.1945 3.1350 1.9261 H 1 ****1 0.0636 30 H 2.5684 5.7541 -2.5341 H 1 ****1 0.0660 31 H 1.7756 4.2003 -2.4327 H 1 ****1 0.0660 32 H 2.7060 4.7963 -1.0791 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 14 18 1 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 18 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 9 25 1 28 13 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 19 30 1 33 19 31 1 34 19 32 1 @MOLECULE DC-LH-0000957 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4919 -1.0970 0.3125 C.ar 1 ****1 -0.0582 2 C2 2.6712 0.2534 0.5940 C.ar 1 ****1 -0.0598 3 C3 1.5880 1.1361 0.5221 C.ar 1 ****1 -0.0364 4 C4 0.3090 0.6862 0.1523 C.ar 1 ****1 0.0831 5 C5 0.1420 -0.6864 -0.0835 C.ar 1 ****1 0.1428 6 C6 1.2258 -1.5674 -0.0246 C.ar 1 ****1 -0.0181 7 N1 -0.8196 1.5533 0.0291 N.am 1 ****1 -0.2304 8 C7 -2.0980 1.0205 -0.1478 C.2 1 ****1 0.2620 9 C8 -2.1593 -0.4900 0.0368 C.3 1 ****1 0.1661 10 O1 -1.0574 -1.2519 -0.4224 O.3 1 ****1 -0.4809 11 O2 -3.1186 1.6609 -0.4011 O.2 1 ****1 -0.2711 12 C9 -0.6369 2.9682 0.0166 C.ar 1 ****1 0.0831 13 C10 -1.3507 3.8025 0.9004 C.ar 1 ****1 0.1417 14 C11 -1.1574 5.1890 0.8542 C.ar 1 ****1 -0.0181 15 C12 -0.2882 5.7508 -0.0833 C.ar 1 ****1 -0.0582 16 C13 0.3998 4.9341 -0.9759 C.ar 1 ****1 -0.0598 17 C14 0.2256 3.5507 -0.9285 C.ar 1 ****1 -0.0364 18 O3 -2.1238 3.2006 1.8643 O.3 1 ****1 -0.4932 19 C15 -3.3121 3.9107 2.2027 C.3 1 ****1 0.0789 20 H 3.2929 -1.7464 0.3532 H 1 ****1 0.0619 21 H 3.6053 0.6049 0.8565 H 1 ****1 0.0618 22 H 1.7306 2.1338 0.7442 H 1 ****1 0.0637 23 H 1.0869 -2.5689 -0.2313 H 1 ****1 0.0655 24 H -3.0283 -0.8406 -0.4798 H 1 ****1 0.0795 25 H -2.1663 -0.6341 1.0970 H 1 ****1 0.0795 26 H -1.6605 5.7992 1.5171 H 1 ****1 0.0655 27 H -0.1557 6.7738 -0.1142 H 1 ****1 0.0619 28 H 1.0378 5.3511 -1.6717 H 1 ****1 0.0618 29 H 0.7351 2.9487 -1.5941 H 1 ****1 0.0637 30 H -3.8476 3.3714 2.9559 H 1 ****1 0.0660 31 H -3.9264 4.0131 1.3326 H 1 ****1 0.0660 32 H -3.0545 4.8807 2.5736 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 13 18 1 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 18 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 9 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 17 29 1 32 19 30 1 33 19 31 1 34 19 32 1 @MOLECULE DC-LH-0000958 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9901 -0.1731 -0.0235 C.ar 1 ****1 -0.0582 2 C2 2.5999 0.9146 0.7514 C.ar 1 ****1 -0.0598 3 C3 1.2916 1.3986 0.6681 C.ar 1 ****1 -0.0364 4 C4 0.3545 0.8041 -0.1951 C.ar 1 ****1 0.0830 5 C5 0.7502 -0.3260 -0.9210 C.ar 1 ****1 0.1428 6 C6 2.0645 -0.7941 -0.8595 C.ar 1 ****1 -0.0181 7 N1 -0.9831 1.2793 -0.3295 N.am 1 ****1 -0.2340 8 C7 -1.9492 0.4929 -0.9540 C.2 1 ****1 0.2619 9 C8 -1.4480 -0.8840 -1.3734 C.3 1 ****1 0.1661 10 O1 -0.0902 -1.0060 -1.7596 O.3 1 ****1 -0.4809 11 O2 -3.1248 0.8168 -1.1312 O.2 1 ****1 -0.2712 12 C9 -1.3029 2.5910 0.1078 C.ar 1 ****1 0.0416 13 C10 -2.3590 2.8002 1.0006 C.ar 1 ****1 -0.0391 14 C11 -2.6337 4.0855 1.4751 C.ar 1 ****1 -0.0460 15 C12 -1.8773 5.1788 1.0313 C.ar 1 ****1 0.0591 16 C13 -0.8610 4.9797 0.0902 C.ar 1 ****1 -0.0460 17 C14 -0.5722 3.6922 -0.3639 C.ar 1 ****1 -0.0391 18 C15 -2.0939 6.5573 1.5435 C.2 1 ****1 0.3392 19 O3 -3.0237 6.5424 2.5312 O.3 1 ****1 -0.4614 20 O4 -1.4759 7.5293 1.1488 O.2 1 ****1 -0.2450 21 C16 -3.2701 7.8007 3.1693 C.3 1 ****1 0.0900 22 C17 -2.1971 8.0842 4.2046 C.3 1 ****1 -0.0306 23 H 3.9615 -0.5186 0.0209 H 1 ****1 0.0619 24 H 3.2767 1.3640 1.3877 H 1 ****1 0.0618 25 H 1.0092 2.2040 1.2484 H 1 ****1 0.0637 26 H 2.3508 -1.6019 -1.4345 H 1 ****1 0.0655 27 H -2.0449 -1.2014 -2.2028 H 1 ****1 0.0795 28 H -1.5300 -1.4803 -0.4888 H 1 ****1 0.0795 29 H -2.9370 2.0031 1.3098 H 1 ****1 0.0636 30 H -3.3965 4.2303 2.1549 H 1 ****1 0.0626 31 H -0.3248 5.7854 -0.2680 H 1 ****1 0.0626 32 H 0.1840 3.5490 -1.0515 H 1 ****1 0.0636 33 H -4.2257 7.7718 3.6498 H 1 ****1 0.0695 34 H -3.2549 8.5748 2.4308 H 1 ****1 0.0695 35 H -2.2058 7.3140 4.9474 H 1 ****1 0.0262 36 H -2.3898 9.0291 4.6683 H 1 ****1 0.0262 37 H -1.2394 8.1095 3.7281 H 1 ****1 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 1 22 18 20 2 23 19 21 1 24 21 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 21 33 1 36 21 34 1 37 22 35 1 38 22 36 1 39 22 37 1 @MOLECULE DC-LH-0000959 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4284 -1.1205 -0.2509 C.ar 1 ****1 -0.0582 2 C2 2.6599 0.1944 0.1407 C.ar 1 ****1 -0.0598 3 C3 1.5850 1.0661 0.3474 C.ar 1 ****1 -0.0364 4 C4 0.2596 0.6384 0.1605 C.ar 1 ****1 0.0830 5 C5 0.0491 -0.7038 -0.1876 C.ar 1 ****1 0.1428 6 C6 1.1215 -1.5694 -0.4171 C.ar 1 ****1 -0.0181 7 N1 -0.8705 1.4888 0.3608 N.am 1 ****1 -0.2340 8 C7 -2.1497 0.9346 0.4595 C.2 1 ****1 0.2619 9 C8 -2.1758 -0.5879 0.4154 C.3 1 ****1 0.1661 10 O1 -1.1951 -1.2443 -0.3648 O.3 1 ****1 -0.4809 11 O2 -3.1937 1.5694 0.6154 O.2 1 ****1 -0.2712 12 C9 -0.7049 2.9036 0.4077 C.ar 1 ****1 0.0415 13 C10 -0.0023 3.5824 -0.5991 C.ar 1 ****1 -0.0394 14 C11 0.1089 4.9769 -0.5765 C.ar 1 ****1 -0.0484 15 C12 -0.4773 5.7221 0.4562 C.ar 1 ****1 0.0549 16 C13 -1.1799 5.0433 1.4622 C.ar 1 ****1 -0.0484 17 C14 -1.3044 3.6512 1.4287 C.ar 1 ****1 -0.0394 18 C15 -0.3774 7.2277 0.4931 C.3 1 ****1 0.4174 19 F1 0.2880 7.7561 -0.5721 F 1 ****1 -0.1659 20 F2 -1.5970 7.8331 0.5081 F 1 ****1 -0.1659 21 F3 0.2769 7.6771 1.6000 F 1 ****1 -0.1659 22 H 3.2215 -1.7595 -0.4172 H 1 ****1 0.0619 23 H 3.6268 0.5276 0.2791 H 1 ****1 0.0618 24 H 1.7685 2.0381 0.6416 H 1 ****1 0.0637 25 H 0.9443 -2.5429 -0.7102 H 1 ****1 0.0655 26 H -3.1327 -0.8793 0.0356 H 1 ****1 0.0795 27 H -1.9650 -0.8891 1.4203 H 1 ****1 0.0795 28 H 0.4372 3.0475 -1.3644 H 1 ****1 0.0636 29 H 0.6269 5.4611 -1.3264 H 1 ****1 0.0624 30 H -1.6090 5.5765 2.2347 H 1 ****1 0.0624 31 H -1.8440 3.1693 2.1646 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 1 22 18 20 1 23 18 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 @MOLECULE DC-LH-0000960 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3911 -0.8762 0.3528 C.ar 1 ****1 -0.0582 2 C2 2.3884 0.3993 0.9088 C.ar 1 ****1 -0.0598 3 C3 1.2311 1.1848 0.8620 C.ar 1 ****1 -0.0364 4 C4 0.0598 0.7134 0.2465 C.ar 1 ****1 0.0830 5 C5 0.0681 -0.6004 -0.2457 C.ar 1 ****1 0.1428 6 C6 1.2281 -1.3781 -0.2236 C.ar 1 ****1 -0.0181 7 N1 -1.1427 1.4851 0.1472 N.am 1 ****1 -0.2340 8 C7 -2.3478 0.8354 -0.1506 C.2 1 ****1 0.2619 9 C8 -2.2284 -0.6804 -0.2434 C.3 1 ****1 0.1661 10 O1 -1.0330 -1.1908 -0.8050 O.3 1 ****1 -0.4809 11 O2 -3.4451 1.3785 -0.2919 O.2 1 ****1 -0.2712 12 C9 -1.1008 2.9110 0.2685 C.ar 1 ****1 0.0416 13 C10 -2.1095 3.5987 0.9603 C.ar 1 ****1 -0.0389 14 C11 -2.0902 4.9939 1.0659 C.ar 1 ****1 -0.0460 15 C12 -1.0665 5.7187 0.4640 C.ar 1 ****1 0.0180 16 C13 -0.0678 5.0627 -0.2490 C.ar 1 ****1 -0.0460 17 C14 -0.0903 3.6675 -0.3506 C.ar 1 ****1 -0.0389 18 Br1 -1.0396 7.6029 0.6027 Br 1 ****1 -0.0503 19 H 3.2508 -1.4469 0.3677 H 1 ****1 0.0619 20 H 3.2421 0.7670 1.3570 H 1 ****1 0.0618 21 H 1.2384 2.1255 1.2864 H 1 ****1 0.0637 22 H 1.2228 -2.3247 -0.6345 H 1 ****1 0.0655 23 H -3.0435 -1.0340 -0.8396 H 1 ****1 0.0795 24 H -2.2330 -1.0254 0.7694 H 1 ****1 0.0795 25 H -2.8779 3.0670 1.3982 H 1 ****1 0.0637 26 H -2.8330 5.4836 1.5887 H 1 ****1 0.0629 27 H 0.6864 5.6030 -0.7009 H 1 ****1 0.0629 28 H 0.6468 3.1858 -0.8889 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 @MOLECULE DC-LH-0000961 27 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4124 -0.8590 0.2476 C.ar 1 ****1 -0.0582 2 C2 2.4328 0.4342 0.7606 C.ar 1 ****1 -0.0598 3 C3 1.2718 1.2157 0.7473 C.ar 1 ****1 -0.0364 4 C4 0.0730 0.7219 0.2067 C.ar 1 ****1 0.0830 5 C5 0.0612 -0.6085 -0.2397 C.ar 1 ****1 0.1428 6 C6 1.2235 -1.3827 -0.2509 C.ar 1 ****1 -0.0181 7 N1 -1.1360 1.4870 0.1396 N.am 1 ****1 -0.2325 8 C7 -2.3516 0.8238 -0.0721 C.2 1 ****1 0.2619 9 C8 -2.2315 -0.6942 -0.1134 C.3 1 ****1 0.1661 10 O1 -1.0652 -1.2196 -0.7207 O.3 1 ****1 -0.4809 11 O2 -3.4561 1.3595 -0.1791 O.2 1 ****1 -0.2711 12 C9 -1.0919 2.9167 0.1957 C.ar 1 ****1 0.0596 13 C10 -2.0788 3.6513 0.8608 C.ar 1 ****1 -0.0370 14 C11 -2.0262 5.0455 0.8840 C.ar 1 ****1 -0.0418 15 C12 -0.9848 5.6772 0.2277 C.ar 1 ****1 0.0277 16 N2 -0.0194 5.0182 -0.4439 N.ar 1 ****1 -0.2614 17 C13 -0.1070 3.6638 -0.4568 C.ar 1 ****1 0.0493 18 H 3.2742 -1.4267 0.2368 H 1 ****1 0.0619 19 H 3.3069 0.8184 1.1523 H 1 ****1 0.0618 20 H 1.2969 2.1695 1.1406 H 1 ****1 0.0637 21 H 1.2006 -2.3428 -0.6287 H 1 ****1 0.0655 22 H -3.0761 -1.0726 -0.6502 H 1 ****1 0.0795 23 H -2.1809 -1.0021 0.9101 H 1 ****1 0.0795 24 H -2.8507 3.1593 1.3374 H 1 ****1 0.0637 25 H -2.7474 5.5929 1.3792 H 1 ****1 0.0633 26 H -0.9450 6.7081 0.2536 H 1 ****1 0.0829 27 H 0.6090 3.1455 -0.9895 H 1 ****1 0.0848 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 17 ar 19 17 12 ar 20 1 18 1 21 2 19 1 22 3 20 1 23 6 21 1 24 9 22 1 25 9 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 17 27 1 @MOLECULE DC-LH-0000962 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4551 -0.7934 0.0214 C.ar 1 ****1 -0.0582 2 C2 2.4592 0.5818 0.2307 C.ar 1 ****1 -0.0598 3 C3 1.2539 1.2916 0.2792 C.ar 1 ****1 -0.0367 4 C4 0.0241 0.6356 0.1245 C.ar 1 ****1 0.0783 5 C5 0.0395 -0.7545 -0.0711 C.ar 1 ****1 0.1425 6 C6 1.2442 -1.4605 -0.1347 C.ar 1 ****1 -0.0181 7 N1 -1.2192 1.3327 0.1121 N.am 1 ****1 -0.2655 8 C7 -2.4120 0.6141 0.0625 C.2 1 ****1 0.2575 9 C8 -2.2543 -0.8948 0.2277 C.3 1 ****1 0.1658 10 O1 -1.0846 -1.5071 -0.2753 O.3 1 ****1 -0.4809 11 O2 -3.5229 1.1332 -0.0191 O.2 1 ****1 -0.2715 12 C9 -1.2835 2.7939 0.1183 C.3 1 ****1 0.0198 13 C10 -1.4302 4.8920 1.5192 C.3 1 ****1 -0.0638 14 C11 -1.3262 3.3736 1.5356 C.3 1 ****1 -0.0396 15 H 3.3444 -1.3155 -0.0179 H 1 ****1 0.0619 16 H 3.3546 1.0806 0.3508 H 1 ****1 0.0618 17 H 1.2704 2.3123 0.4309 H 1 ****1 0.0637 18 H 1.2353 -2.4795 -0.2979 H 1 ****1 0.0655 19 H -3.0875 -1.3553 -0.2608 H 1 ****1 0.0795 20 H -2.1921 -1.0385 1.2862 H 1 ****1 0.0795 21 H -2.1652 3.1007 -0.4046 H 1 ****1 0.0468 22 H -0.3971 3.1602 -0.3560 H 1 ****1 0.0468 23 H -1.4575 5.2585 2.5241 H 1 ****1 0.0230 24 H -2.3248 5.1827 1.0091 H 1 ****1 0.0230 25 H -0.5816 5.3022 1.0128 H 1 ****1 0.0230 26 H -2.1756 2.9733 2.0486 H 1 ****1 0.0278 27 H -0.4173 3.1066 2.0330 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 13 14 1 15 14 12 1 16 1 15 1 17 2 16 1 18 3 17 1 19 6 18 1 20 9 19 1 21 9 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 @MOLECULE DC-LH-0000963 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9059 -2.2625 -0.4662 C.ar 1 ****1 -0.0582 2 C2 2.2630 -0.9579 -0.1326 C.ar 1 ****1 -0.0598 3 C3 1.2750 0.0141 0.0740 C.ar 1 ****1 -0.0367 4 C4 -0.0837 -0.3083 -0.0419 C.ar 1 ****1 0.0783 5 C5 -0.4238 -1.6335 -0.3550 C.ar 1 ****1 0.1425 6 C6 0.5603 -2.5994 -0.5837 C.ar 1 ****1 -0.0181 7 N1 -1.1168 0.6629 0.1074 N.am 1 ****1 -0.2654 8 C7 -2.4453 0.2500 0.1427 C.2 1 ****1 0.2575 9 C8 -2.6418 -1.2621 0.1777 C.3 1 ****1 0.1658 10 O1 -1.7128 -2.0649 -0.5243 O.3 1 ****1 -0.4809 11 O2 -3.4015 1.0215 0.2275 O.2 1 ****1 -0.2715 12 C9 -0.8225 2.0967 0.1606 C.3 1 ****1 0.0221 13 C10 -0.3047 4.1080 1.6087 C.3 1 ****1 0.0487 14 C11 -0.6104 2.6117 1.5879 C.3 1 ****1 -0.0132 15 O3 0.9072 4.3445 0.8927 O.3 1 ****1 -0.3829 16 C12 1.2521 5.7245 0.8720 C.3 1 ****1 0.0364 17 H 2.6350 -2.9753 -0.6254 H 1 ****1 0.0619 18 H 3.2593 -0.7063 -0.0371 H 1 ****1 0.0618 19 H 1.5514 0.9789 0.3144 H 1 ****1 0.0637 20 H 0.2895 -3.5618 -0.8394 H 1 ****1 0.0655 21 H -3.6107 -1.4674 -0.2273 H 1 ****1 0.0795 22 H -2.5047 -1.5277 1.2051 H 1 ****1 0.0795 23 H -1.6414 2.6293 -0.2759 H 1 ****1 0.0469 24 H 0.0894 2.2564 -0.3761 H 1 ****1 0.0469 25 H -0.1937 4.4375 2.6206 H 1 ****1 0.0560 26 H -1.1069 4.6473 1.1498 H 1 ****1 0.0560 27 H -1.4982 2.4312 2.1572 H 1 ****1 0.0303 28 H 0.2265 2.0943 2.0085 H 1 ****1 0.0303 29 H 2.1635 5.8562 0.3271 H 1 ****1 0.0523 30 H 1.3822 6.0747 1.8747 H 1 ****1 0.0523 31 H 0.4700 6.2806 0.3986 H 1 ****1 0.0523 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 13 14 1 15 13 15 1 16 14 12 1 17 15 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 6 20 1 22 9 21 1 23 9 22 1 24 12 23 1 25 12 24 1 26 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE DC-LH-0000964 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5238 -0.7969 0.1410 C.ar 1 ****1 -0.0582 2 C2 2.4563 0.5825 0.3138 C.ar 1 ****1 -0.0598 3 C3 1.2183 1.2376 0.3019 C.ar 1 ****1 -0.0367 4 C4 0.0275 0.5202 0.1211 C.ar 1 ****1 0.0783 5 C5 0.1148 -0.8743 -0.0252 C.ar 1 ****1 0.1425 6 C6 1.3515 -1.5252 -0.0297 C.ar 1 ****1 -0.0181 7 N1 -1.2459 1.1539 0.0223 N.am 1 ****1 -0.2652 8 C7 -2.3952 0.3730 -0.0877 C.2 1 ****1 0.2575 9 C8 -2.1760 -1.1038 0.2096 C.3 1 ****1 0.1658 10 O1 -0.9674 -1.6866 -0.2346 O.3 1 ****1 -0.4809 11 O2 -3.5179 0.8168 -0.3101 O.2 1 ****1 -0.2715 12 C9 -1.3942 2.6015 -0.0455 C.3 1 ****1 0.0228 13 C10 -1.4893 3.2102 1.3283 C.3 1 ****1 -0.0248 14 C11 -2.6576 2.9369 2.2465 C.3 1 ****1 -0.0485 15 C12 -2.5153 4.2854 1.6014 C.3 1 ****1 -0.0485 16 H 3.4378 -1.2760 0.1396 H 1 ****1 0.0619 17 H 3.3230 1.1256 0.4514 H 1 ****1 0.0618 18 H 1.1823 2.2613 0.4277 H 1 ****1 0.0637 19 H 1.3949 -2.5480 -0.1600 H 1 ****1 0.0655 20 H -2.9790 -1.6450 -0.2456 H 1 ****1 0.0795 21 H -2.1310 -1.1632 1.2770 H 1 ****1 0.0795 22 H -2.2842 2.8349 -0.5918 H 1 ****1 0.0471 23 H -0.5317 3.0054 -0.5332 H 1 ****1 0.0471 24 H -0.4279 3.1137 1.4231 H 1 ****1 0.0316 25 H -2.4964 2.8281 3.2987 H 1 ****1 0.0269 26 H -3.4292 2.1968 2.2874 H 1 ****1 0.0269 27 H -2.2527 5.1365 2.1943 H 1 ****1 0.0269 28 H -3.1436 4.9020 0.9932 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 13 12 1 15 13 14 1 16 14 15 1 17 15 13 1 18 1 16 1 19 2 17 1 20 3 18 1 21 6 19 1 22 9 20 1 23 9 21 1 24 12 22 1 25 12 23 1 26 13 24 1 27 14 25 1 28 14 26 1 29 15 27 1 30 15 28 1 @MOLECULE DC-LH-0000965 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3614 -0.9119 0.3319 C.ar 1 ****1 -0.0582 2 C2 2.4051 0.3877 0.8288 C.ar 1 ****1 -0.0598 3 C3 1.2510 1.1793 0.8324 C.ar 1 ****1 -0.0364 4 C4 0.0362 0.6889 0.3273 C.ar 1 ****1 0.0830 5 C5 0.0027 -0.6464 -0.1024 C.ar 1 ****1 0.1432 6 C6 1.1569 -1.4314 -0.1327 C.ar 1 ****1 -0.0180 7 N1 -1.1675 1.4635 0.2745 N.am 1 ****1 -0.2337 8 C7 -2.3957 0.8077 0.0835 C.2 1 ****1 0.2647 9 C8 -2.2817 -0.7232 0.1353 C.3 1 ****1 0.1736 10 O1 -1.1459 -1.2501 -0.5410 O.3 1 ****1 -0.4780 11 O2 -3.4864 1.3643 -0.0545 O.2 1 ****1 -0.2708 12 C9 -1.1094 2.8943 0.3019 C.ar 1 ****1 0.0416 13 C10 -2.0674 3.6318 1.0102 C.ar 1 ****1 -0.0397 14 C11 -2.0315 5.0305 1.0306 C.ar 1 ****1 -0.0571 15 C12 -1.0491 5.7271 0.3213 C.ar 1 ****1 -0.0503 16 C13 -0.0966 5.0026 -0.3993 C.ar 1 ****1 -0.0571 17 C14 -0.1341 3.6037 -0.4173 C.ar 1 ****1 -0.0397 18 C15 -1.0069 7.2254 0.3648 C.3 1 ****1 -0.0397 19 C16 -3.5143 -1.3870 -0.4691 C.3 1 ****1 -0.0190 20 H 3.2179 -1.4871 0.3082 H 1 ****1 0.0619 21 H 3.2913 0.7686 1.1957 H 1 ****1 0.0618 22 H 1.2935 2.1379 1.2121 H 1 ****1 0.0637 23 H 1.1168 -2.3954 -0.4990 H 1 ****1 0.0655 24 H -2.1845 -0.9431 1.1779 H 1 ****1 0.0829 25 H -2.8114 3.1354 1.5251 H 1 ****1 0.0636 26 H -2.7367 5.5523 1.5742 H 1 ****1 0.0621 27 H 0.6398 5.5023 -0.9218 H 1 ****1 0.0621 28 H 0.5670 3.0847 -0.9687 H 1 ****1 0.0636 29 H -1.8158 7.5878 0.9642 H 1 ****1 0.0278 30 H -1.0970 7.6138 -0.6282 H 1 ****1 0.0278 31 H -0.0778 7.5439 0.7894 H 1 ****1 0.0278 32 H -3.5763 -1.1441 -1.5093 H 1 ****1 0.0270 33 H -4.3913 -1.0346 0.0324 H 1 ****1 0.0270 34 H -3.4402 -2.4483 -0.3546 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 19 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000966 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3304 -1.0326 0.5313 C.ar 1 ****1 -0.0582 2 C2 2.3636 0.2190 1.1396 C.ar 1 ****1 -0.0598 3 C3 1.2337 1.0442 1.1144 C.ar 1 ****1 -0.0364 4 C4 0.0550 0.6369 0.4692 C.ar 1 ****1 0.0830 5 C5 0.0252 -0.6562 -0.0745 C.ar 1 ****1 0.1432 6 C6 1.1577 -1.4727 -0.0753 C.ar 1 ****1 -0.0180 7 N1 -1.1197 1.4519 0.3817 N.am 1 ****1 -0.2337 8 C7 -2.3429 0.8544 0.0327 C.2 1 ****1 0.2647 9 C8 -2.2723 -0.6784 -0.0359 C.3 1 ****1 0.1736 10 O1 -1.0962 -1.1840 -0.6576 O.3 1 ****1 -0.4780 11 O2 -3.4031 1.4557 -0.1490 O.2 1 ****1 -0.2708 12 C9 -1.0282 2.8728 0.5382 C.ar 1 ****1 0.0418 13 C10 -2.0240 3.5766 1.2285 C.ar 1 ****1 -0.0399 14 C11 -1.9479 4.9631 1.3823 C.ar 1 ****1 -0.0597 15 C12 -0.8836 5.6722 0.8300 C.ar 1 ****1 -0.0587 16 C13 0.1019 5.0038 0.0992 C.ar 1 ****1 -0.0487 17 C14 0.0243 3.6085 -0.0357 C.ar 1 ****1 -0.0370 18 C15 -3.4650 -1.2506 -0.7945 C.3 1 ****1 -0.0190 19 C16 1.2535 5.7604 -0.4939 C.3 1 ****1 -0.0397 20 H 3.1711 -1.6311 0.5300 H 1 ****1 0.0619 21 H 3.2242 0.5393 1.6105 H 1 ****1 0.0618 22 H 1.2672 1.9661 1.5771 H 1 ****1 0.0637 23 H 1.1253 -2.4010 -0.5249 H 1 ****1 0.0655 24 H -2.2704 -0.9865 0.9888 H 1 ****1 0.0829 25 H -2.8249 3.0636 1.6290 H 1 ****1 0.0636 26 H -2.6825 5.4636 1.9067 H 1 ****1 0.0618 27 H -0.8228 6.6941 0.9611 H 1 ****1 0.0620 28 H 0.7558 3.1116 -0.5676 H 1 ****1 0.0639 29 H -3.4320 -0.9212 -1.8120 H 1 ****1 0.0270 30 H -4.3726 -0.9126 -0.3395 H 1 ****1 0.0270 31 H -3.4275 -2.3195 -0.7642 H 1 ****1 0.0270 32 H 1.1379 6.8042 -0.2888 H 1 ****1 0.0278 33 H 1.2751 5.6051 -1.5524 H 1 ****1 0.0278 34 H 2.1689 5.4116 -0.0635 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 18 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 12 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000967 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2534 -1.2832 0.3733 C.ar 1 ****1 -0.0582 2 C2 2.3547 -0.0103 0.9273 C.ar 1 ****1 -0.0598 3 C3 1.2335 0.8256 0.9804 C.ar 1 ****1 -0.0364 4 C4 -0.0053 0.4072 0.4688 C.ar 1 ****1 0.0830 5 C5 -0.0970 -0.9046 -0.0202 C.ar 1 ****1 0.1432 6 C6 1.0242 -1.7328 -0.0997 C.ar 1 ****1 -0.0180 7 N1 -1.1771 1.2310 0.4651 N.am 1 ****1 -0.2335 8 C7 -2.4327 0.6348 0.2584 C.2 1 ****1 0.2647 9 C8 -2.3805 -0.9002 0.2393 C.3 1 ****1 0.1736 10 O1 -1.2732 -1.4413 -0.4724 O.3 1 ****1 -0.4780 11 O2 -3.5010 1.2407 0.1579 O.2 1 ****1 -0.2708 12 C9 -1.0600 2.6554 0.5591 C.ar 1 ****1 0.0444 13 C10 -1.9802 3.3961 1.3127 C.ar 1 ****1 -0.0397 14 C11 -1.8880 4.7879 1.3928 C.ar 1 ****1 -0.0600 15 C12 -0.8792 5.4641 0.7102 C.ar 1 ****1 -0.0614 16 C13 0.0461 4.7545 -0.0593 C.ar 1 ****1 -0.0571 17 C14 -0.0643 3.3574 -0.1437 C.ar 1 ****1 -0.0287 18 C15 -3.6446 -1.4855 -0.3813 C.3 1 ****1 -0.0190 19 C16 1.0963 5.4778 -0.8494 C.3 1 ****1 -0.0379 20 H 3.0857 -1.8905 0.3136 H 1 ****1 0.0619 21 H 3.2593 0.3181 1.3001 H 1 ****1 0.0618 22 H 1.3186 1.7638 1.4020 H 1 ****1 0.0637 23 H 0.9416 -2.6767 -0.5085 H 1 ****1 0.0655 24 H -2.2828 -1.1713 1.2698 H 1 ****1 0.0829 25 H -2.7367 2.9066 1.8158 H 1 ****1 0.0636 26 H -2.5694 5.3167 1.9594 H 1 ****1 0.0618 27 H -0.8153 6.4922 0.7731 H 1 ****1 0.0618 28 H 0.8007 5.2505 -0.5588 H 1 ****1 0.0621 29 H -3.7060 -1.1929 -1.4086 H 1 ****1 0.0270 30 H -4.5019 -1.1213 0.1452 H 1 ****1 0.0270 31 H -3.6127 -2.5530 -0.3158 H 1 ****1 0.0270 32 H 1.9135 5.2385 -1.4973 H 1 ****1 0.0278 33 H 1.4648 5.9878 0.0161 H 1 ****1 0.0278 34 H 0.4037 6.1083 -1.3669 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 18 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 17 19 1 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000968 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3739 -1.1150 0.0363 C.ar 1 ****1 -0.0582 2 C2 2.5298 0.2295 0.3587 C.ar 1 ****1 -0.0598 3 C3 1.4110 1.0644 0.4436 C.ar 1 ****1 -0.0364 4 C4 0.1181 0.5696 0.2004 C.ar 1 ****1 0.0830 5 C5 -0.0183 -0.7978 -0.0777 C.ar 1 ****1 0.1432 6 C6 1.0985 -1.6281 -0.1845 C.ar 1 ****1 -0.0180 7 N1 -1.0550 1.3808 0.2465 N.am 1 ****1 -0.2337 8 C7 -2.3263 0.7897 0.2312 C.2 1 ****1 0.2647 9 C8 -2.2784 -0.7376 0.3957 C.3 1 ****1 0.1736 10 O1 -1.2301 -1.3936 -0.3029 O.3 1 ****1 -0.4780 11 O2 -3.3873 1.4051 0.1682 O.2 1 ****1 -0.2708 12 C9 -0.9375 2.7963 0.2279 C.ar 1 ****1 0.0418 13 C10 -0.1788 3.4454 -0.7560 C.ar 1 ****1 -0.0365 14 C11 -0.0686 4.8378 -0.7587 C.ar 1 ****1 -0.0182 15 C12 -0.7103 5.5983 0.2199 C.ar 1 ****1 0.1202 16 C13 -1.4723 4.9540 1.1957 C.ar 1 ****1 -0.0182 17 C14 -1.6045 3.5643 1.1858 C.ar 1 ****1 -0.0365 18 C15 -3.5890 -1.3740 -0.0623 C.3 1 ****1 -0.0190 19 O3 -0.5339 6.9515 0.1189 O.3 1 ****1 -0.4951 20 C16 -1.2008 7.7385 1.0998 C.3 1 ****1 0.0788 21 H 3.1998 -1.7291 -0.0388 H 1 ****1 0.0619 22 H 3.4722 0.6112 0.5355 H 1 ****1 0.0618 23 H 1.5367 2.0590 0.6885 H 1 ****1 0.0637 24 H 0.9788 -2.6239 -0.4275 H 1 ****1 0.0655 25 H -2.1023 -0.8718 1.4425 H 1 ****1 0.0829 26 H 0.3011 2.8914 -1.4825 H 1 ****1 0.0637 27 H 0.4904 5.3069 -1.4884 H 1 ****1 0.0655 28 H -1.9411 5.5084 1.9291 H 1 ****1 0.0655 29 H -2.1990 3.1010 1.8907 H 1 ****1 0.0637 30 H -3.7165 -1.2117 -1.1123 H 1 ****1 0.0270 31 H -4.4054 -0.9309 0.4688 H 1 ****1 0.0270 32 H -3.5633 -2.4252 0.1356 H 1 ****1 0.0270 33 H -0.9949 8.7741 0.9265 H 1 ****1 0.0660 34 H -0.8535 7.4639 2.0739 H 1 ****1 0.0660 35 H -2.2554 7.5691 1.0363 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 18 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 12 ar 22 19 20 1 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 9 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 18 32 1 35 20 33 1 36 20 34 1 37 20 35 1 @MOLECULE DC-LH-0000969 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4521 -1.6089 0.0743 C.ar 1 ****1 -0.0582 2 C2 2.6385 -0.3043 0.5224 C.ar 1 ****1 -0.0598 3 C3 1.5491 0.5657 0.6142 C.ar 1 ****1 -0.0364 4 C4 0.2581 0.1430 0.2552 C.ar 1 ****1 0.0830 5 C5 0.0811 -1.1936 -0.1223 C.ar 1 ****1 0.1432 6 C6 1.1716 -2.0552 -0.2468 C.ar 1 ****1 -0.0180 7 N1 -0.8769 1.0065 0.2864 N.am 1 ****1 -0.2337 8 C7 -2.1674 0.4703 0.2111 C.2 1 ****1 0.2647 9 C8 -2.1874 -1.0639 0.2910 C.3 1 ****1 0.1736 10 O1 -1.1463 -1.7168 -0.4301 O.3 1 ****1 -0.4780 11 O2 -3.2024 1.1362 0.1524 O.2 1 ****1 -0.2708 12 C9 -0.6831 2.4142 0.2389 C.ar 1 ****1 0.0416 13 C10 -1.3420 3.2489 1.1477 C.ar 1 ****1 -0.0391 14 C11 -1.1171 4.6298 1.1291 C.ar 1 ****1 -0.0460 15 C12 -0.2626 5.1945 0.1794 C.ar 1 ****1 0.0591 16 C13 0.3623 4.3688 -0.7641 C.ar 1 ****1 -0.0460 17 C14 0.1520 2.9863 -0.7323 C.ar 1 ****1 -0.0391 18 C15 -3.5089 -1.6235 -0.2240 C.3 1 ****1 -0.0190 19 C16 0.0234 6.6582 0.1278 C.2 1 ****1 0.3392 20 O3 -0.5374 7.2973 1.1825 O.3 1 ****1 -0.4614 21 O4 0.7056 7.1735 -0.7436 O.2 1 ****1 -0.2450 22 C17 -0.2899 8.6996 1.2574 C.3 1 ****1 0.0900 23 C18 1.0579 8.9511 1.9074 C.3 1 ****1 -0.0306 24 H 3.2600 -2.2440 -0.0199 H 1 ****1 0.0619 25 H 3.5817 0.0204 0.7870 H 1 ****1 0.0618 26 H 1.6944 1.5308 0.9497 H 1 ****1 0.0637 27 H 1.0299 -3.0227 -0.5766 H 1 ****1 0.0655 28 H -2.0445 -1.2652 1.3321 H 1 ****1 0.0829 29 H -1.9969 2.8444 1.8350 H 1 ****1 0.0636 30 H -1.5856 5.2349 1.8215 H 1 ****1 0.0626 31 H 0.9780 4.7806 -1.4828 H 1 ****1 0.0626 32 H 0.6151 2.3821 -1.4292 H 1 ****1 0.0636 33 H -3.6093 -1.3996 -1.2655 H 1 ****1 0.0270 34 H -4.3189 -1.1794 0.3160 H 1 ****1 0.0270 35 H -3.5258 -2.6841 -0.0839 H 1 ****1 0.0270 36 H -1.0573 9.1649 1.8401 H 1 ****1 0.0695 37 H -0.2871 9.1105 0.2695 H 1 ****1 0.0695 38 H 1.0591 8.5415 2.8959 H 1 ****1 0.0262 39 H 1.2386 10.0045 1.9576 H 1 ****1 0.0262 40 H 1.8263 8.4846 1.3271 H 1 ****1 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 18 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 12 ar 22 19 20 1 23 19 21 2 24 20 22 1 25 22 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 18 33 1 36 18 34 1 37 18 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @MOLECULE DC-LH-0000970 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3802 -1.2034 -0.4295 C.ar 1 ****1 -0.0545 2 C2 2.7103 0.0461 0.1218 C.ar 1 ****1 -0.0400 3 C3 1.6427 0.9315 0.3846 C.ar 1 ****1 -0.0327 4 C4 0.3012 0.6009 0.0921 C.ar 1 ****1 0.0832 5 C5 0.0268 -0.6791 -0.3963 C.ar 1 ****1 0.1428 6 C6 1.0571 -1.5639 -0.6843 C.ar 1 ****1 -0.0178 7 N1 -0.7893 1.5016 0.3019 N.am 1 ****1 -0.2339 8 C7 -2.0987 1.0160 0.2901 C.2 1 ****1 0.2619 9 C8 -2.1950 -0.4984 0.1689 C.3 1 ****1 0.1661 10 O1 -1.2373 -1.1266 -0.6645 O.3 1 ****1 -0.4809 11 O2 -3.1229 1.7002 0.4082 O.2 1 ****1 -0.2712 12 C9 -0.5429 2.9061 0.3658 C.ar 1 ****1 0.0450 13 C10 -1.1642 3.6922 1.3387 C.ar 1 ****1 -0.0397 14 C11 -0.9174 5.0651 1.3973 C.ar 1 ****1 -0.0565 15 C12 -0.0817 5.6717 0.4573 C.ar 1 ****1 -0.0198 16 C13 0.5053 4.9073 -0.5489 C.ar 1 ****1 0.1219 17 C14 0.2866 3.5289 -0.5810 C.ar 1 ****1 0.0018 18 C15 4.1680 0.4501 0.4259 C.3 1 ****1 -0.0126 19 C16 4.3506 0.7518 1.9295 C.3 1 ****1 -0.0560 20 C17 5.1722 -0.6637 0.0486 C.3 1 ****1 -0.0560 21 C18 4.5681 1.7152 -0.3656 C.3 1 ****1 -0.0560 22 O3 1.3387 5.3873 -1.5216 O.3 1 ****1 -0.4951 23 C19 1.1093 6.7359 -1.9147 C.3 1 ****1 0.0788 24 H 3.1353 -1.8709 -0.6513 H 1 ****1 0.0622 25 H 1.8495 1.8512 0.8046 H 1 ****1 0.0640 26 H 0.8438 -2.4896 -1.0875 H 1 ****1 0.0655 27 H -3.1653 -0.7329 -0.2164 H 1 ****1 0.0795 28 H -2.0056 -0.8745 1.1525 H 1 ****1 0.0795 29 H -1.8083 3.2564 2.0171 H 1 ****1 0.0636 30 H -1.3546 5.6343 2.1388 H 1 ****1 0.0619 31 H 0.1010 6.6861 0.5078 H 1 ****1 0.0654 32 H 0.7414 2.9591 -1.3113 H 1 ****1 0.0673 33 H 4.0796 -0.1106 2.5019 H 1 ****1 0.0238 34 H 3.7254 1.5747 2.2067 H 1 ****1 0.0238 35 H 5.3735 1.0004 2.1218 H 1 ****1 0.0238 36 H 4.9268 -1.5599 0.5792 H 1 ****1 0.0238 37 H 6.1626 -0.3545 0.3097 H 1 ****1 0.0238 38 H 5.1219 -0.8475 -1.0043 H 1 ****1 0.0238 39 H 3.8934 2.5116 -0.1300 H 1 ****1 0.0238 40 H 4.5236 1.5086 -1.4145 H 1 ****1 0.0238 41 H 5.5644 2.0016 -0.1005 H 1 ****1 0.0238 42 H 1.8104 7.0100 -2.6751 H 1 ****1 0.0660 43 H 1.2309 7.3796 -1.0687 H 1 ****1 0.0660 44 H 0.1141 6.8320 -2.2958 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 22 1 21 17 12 ar 22 18 19 1 23 18 20 1 24 18 21 1 25 22 23 1 26 1 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 17 32 1 35 19 33 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 23 42 1 45 23 43 1 46 23 44 1 @MOLECULE DC-LH-0000971 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5755 -0.9725 0.1815 C.ar 1 ****1 -0.0545 2 C2 2.7406 0.3122 0.7276 C.ar 1 ****1 -0.0400 3 C3 1.5788 1.0885 0.9132 C.ar 1 ****1 -0.0327 4 C4 0.2926 0.6138 0.5895 C.ar 1 ****1 0.0834 5 C5 0.1758 -0.6920 0.1042 C.ar 1 ****1 0.1428 6 C6 1.3080 -1.4689 -0.1285 C.ar 1 ****1 -0.0178 7 N1 -0.8896 1.3931 0.7737 N.am 1 ****1 -0.2304 8 C7 -2.1475 0.7942 0.6765 C.2 1 ****1 0.2620 9 C8 -2.0880 -0.7238 0.5545 C.3 1 ****1 0.1661 10 O1 -1.0240 -1.2733 -0.2037 O.3 1 ****1 -0.4809 11 O2 -3.2308 1.3779 0.7074 O.2 1 ****1 -0.2711 12 C9 -0.7908 2.8011 0.9775 C.ar 1 ****1 0.0831 13 C10 -0.1187 3.5903 0.0265 C.ar 1 ****1 -0.0364 14 C11 -0.0370 4.9737 0.1803 C.ar 1 ****1 -0.0598 15 C12 -0.6260 5.5832 1.2842 C.ar 1 ****1 -0.0582 16 C13 -1.3002 4.8135 2.2360 C.ar 1 ****1 -0.0181 17 C14 -1.3990 3.4244 2.0859 C.ar 1 ****1 0.1417 18 C15 4.1416 0.8177 1.1208 C.3 1 ****1 -0.0126 19 C16 4.1440 2.2414 1.7245 C.3 1 ****1 -0.0560 20 C17 4.7524 -0.1236 2.1818 C.3 1 ****1 -0.0560 21 C18 5.0596 0.8470 -0.1193 C.3 1 ****1 -0.0560 22 O3 -1.9532 2.6107 3.0447 O.3 1 ****1 -0.4932 23 C19 -3.0765 3.1547 3.7304 C.3 1 ****1 0.0789 24 H 3.4062 -1.5593 0.0065 H 1 ****1 0.0622 25 H 1.6740 2.0402 1.3007 H 1 ****1 0.0640 26 H 1.2098 -2.4140 -0.5312 H 1 ****1 0.0655 27 H -3.0036 -1.0463 0.1044 H 1 ****1 0.0795 28 H -1.9239 -1.0735 1.5523 H 1 ****1 0.0795 29 H 0.3183 3.1408 -0.7932 H 1 ****1 0.0637 30 H 0.4587 5.5441 -0.5225 H 1 ****1 0.0618 31 H -0.5646 6.6068 1.4002 H 1 ****1 0.0619 32 H -1.7285 5.2719 3.0554 H 1 ****1 0.0655 33 H 3.5159 2.2626 2.5905 H 1 ****1 0.0238 34 H 3.7755 2.9368 0.9995 H 1 ****1 0.0238 35 H 5.1421 2.5098 2.0011 H 1 ****1 0.0238 36 H 4.1195 -0.1476 3.0441 H 1 ****1 0.0238 37 H 5.7215 0.2342 2.4605 H 1 ****1 0.0238 38 H 4.8396 -1.1098 1.7758 H 1 ****1 0.0238 39 H 4.6407 1.4981 -0.8578 H 1 ****1 0.0238 40 H 5.1464 -0.1404 -0.5222 H 1 ****1 0.0238 41 H 6.0283 1.2036 0.1625 H 1 ****1 0.0238 42 H -3.4312 2.4476 4.4509 H 1 ****1 0.0660 43 H -3.8543 3.3685 3.0274 H 1 ****1 0.0660 44 H -2.7878 4.0568 4.2282 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 17 22 1 22 18 19 1 23 18 20 1 24 18 21 1 25 22 23 1 26 1 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 19 33 1 36 19 34 1 37 19 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 23 42 1 45 23 43 1 46 23 44 1 @MOLECULE DC-LH-0000972 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5616 -0.9793 -0.2616 C.ar 1 ****1 -0.0545 2 C2 2.6509 0.3303 0.2347 C.ar 1 ****1 -0.0400 3 C3 1.4378 1.0256 0.4145 C.ar 1 ****1 -0.0327 4 C4 0.1842 0.4594 0.0902 C.ar 1 ****1 0.0832 5 C5 0.1465 -0.8694 -0.3334 C.ar 1 ****1 0.1428 6 C6 1.3270 -1.5751 -0.5332 C.ar 1 ****1 -0.0178 7 N1 -1.0406 1.1873 0.1824 N.am 1 ****1 -0.2340 8 C7 -2.2625 0.5225 0.0677 C.2 1 ****1 0.2619 9 C8 -2.1316 -0.9949 0.0447 C.3 1 ****1 0.1661 10 O1 -1.0096 -1.5358 -0.6310 O.3 1 ****1 -0.4809 11 O2 -3.3691 1.0626 0.0296 O.2 1 ****1 -0.2712 12 C9 -1.0027 2.6068 0.1931 C.ar 1 ****1 0.0416 13 C10 -1.7341 3.3315 1.1414 C.ar 1 ****1 -0.0391 14 C11 -1.6528 4.7272 1.1704 C.ar 1 ****1 -0.0460 15 C12 -0.8712 5.4022 0.2253 C.ar 1 ****1 0.0591 16 C13 -0.1649 4.6862 -0.7433 C.ar 1 ****1 -0.0460 17 C14 -0.2378 3.2965 -0.7614 C.ar 1 ****1 -0.0391 18 C15 3.9983 0.9975 0.5781 C.3 1 ****1 -0.0126 19 C16 4.2049 2.2887 -0.2454 C.3 1 ****1 -0.0560 20 C17 4.0432 1.3711 2.0759 C.3 1 ****1 -0.0560 21 C18 5.2075 0.0787 0.2912 C.3 1 ****1 -0.0560 22 C19 -0.7957 6.8783 0.2839 C.2 1 ****1 0.3392 23 O3 -0.6234 7.3741 -0.9698 O.3 1 ****1 -0.4614 24 O4 -0.9164 7.5166 1.3084 O.2 1 ****1 -0.2450 25 C20 -0.5859 8.8043 -1.0550 C.3 1 ****1 0.0900 26 C21 -1.9940 9.3701 -1.0517 C.3 1 ****1 -0.0306 27 H 3.4276 -1.5148 -0.4298 H 1 ****1 0.0622 28 H 1.4663 1.9836 0.7972 H 1 ****1 0.0640 29 H 1.2917 -2.5449 -0.8844 H 1 ****1 0.0655 30 H -3.0100 -1.3872 -0.4239 H 1 ****1 0.0795 31 H -2.0008 -1.2771 1.0685 H 1 ****1 0.0795 32 H -2.3335 2.8356 1.8195 H 1 ****1 0.0636 33 H -2.1689 5.2594 1.8884 H 1 ****1 0.0626 34 H 0.4081 5.1848 -1.4419 H 1 ****1 0.0626 35 H 0.2755 2.7675 -1.4837 H 1 ****1 0.0636 36 H 3.3857 2.9555 -0.0748 H 1 ****1 0.0238 37 H 4.2548 2.0439 -1.2859 H 1 ****1 0.0238 38 H 5.1173 2.7606 0.0541 H 1 ****1 0.0238 39 H 3.2166 2.0092 2.3093 H 1 ****1 0.0238 40 H 4.9591 1.8816 2.2888 H 1 ****1 0.0238 41 H 3.9849 0.4813 2.6673 H 1 ****1 0.0238 42 H 5.2066 -0.1999 -0.7419 H 1 ****1 0.0238 43 H 5.1394 -0.8002 0.8977 H 1 ****1 0.0238 44 H 6.1136 0.6001 0.5192 H 1 ****1 0.0238 45 H -0.0927 9.0910 -1.9603 H 1 ****1 0.0695 46 H -0.0546 9.1892 -0.2098 H 1 ****1 0.0695 47 H -2.5331 8.9902 -1.8943 H 1 ****1 0.0262 48 H -1.9496 10.4377 -1.1085 H 1 ****1 0.0262 49 H -2.4922 9.0814 -0.1498 H 1 ****1 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 22 1 20 16 17 ar 21 17 12 ar 22 18 19 1 23 18 20 1 24 18 21 1 25 22 23 1 26 22 24 2 27 23 25 1 28 25 26 1 29 1 27 1 30 3 28 1 31 6 29 1 32 9 30 1 33 9 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 19 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 21 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @MOLECULE DC-LH-0000973 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5265 -0.7938 -0.2822 C.ar 1 ****1 -0.0545 2 C2 2.7050 0.5387 0.1277 C.ar 1 ****1 -0.0400 3 C3 1.5434 1.3112 0.3296 C.ar 1 ****1 -0.0327 4 C4 0.2463 0.7981 0.1256 C.ar 1 ****1 0.0832 5 C5 0.1221 -0.5446 -0.2405 C.ar 1 ****1 0.1428 6 C6 1.2507 -1.3291 -0.4661 C.ar 1 ****1 -0.0178 7 N1 -0.9354 1.5745 0.3315 N.am 1 ****1 -0.2340 8 C7 -2.1798 0.9460 0.4137 C.2 1 ****1 0.2619 9 C8 -2.1156 -0.5745 0.3293 C.3 1 ****1 0.1661 10 O1 -1.0818 -1.1616 -0.4379 O.3 1 ****1 -0.4809 11 O2 -3.2578 1.5126 0.5857 O.2 1 ****1 -0.2712 12 C9 -0.8490 2.9930 0.4322 C.ar 1 ****1 0.0415 13 C10 -0.2135 3.7483 -0.5637 C.ar 1 ****1 -0.0397 14 C11 -0.1618 5.1428 -0.4750 C.ar 1 ****1 -0.0571 15 C12 -0.7297 5.8046 0.6188 C.ar 1 ****1 -0.0503 16 C13 -1.3779 5.0535 1.6053 C.ar 1 ****1 -0.0571 17 C14 -1.4471 3.6611 1.5067 C.ar 1 ****1 -0.0397 18 C15 4.1219 1.1038 0.3442 C.3 1 ****1 -0.0126 19 C16 4.1402 2.5851 0.7883 C.3 1 ****1 -0.0560 20 C17 4.8504 0.2927 1.4374 C.3 1 ****1 -0.0560 21 C18 4.9278 1.0162 -0.9700 C.3 1 ****1 -0.0560 22 C19 -0.7172 7.3023 0.7009 C.3 1 ****1 -0.0397 23 H 3.3539 -1.3873 -0.4501 H 1 ****1 0.0622 24 H 1.6464 2.2904 0.6388 H 1 ****1 0.0640 25 H 1.1432 -2.3093 -0.7704 H 1 ****1 0.0655 26 H -3.0447 -0.9082 -0.0833 H 1 ****1 0.0795 27 H -1.9090 -0.8856 1.3320 H 1 ****1 0.0795 28 H 0.2198 3.2707 -1.3694 H 1 ****1 0.0636 29 H 0.2983 5.6872 -1.2212 H 1 ****1 0.0621 30 H -1.8084 5.5315 2.4123 H 1 ****1 0.0621 31 H -1.9434 3.1209 2.2326 H 1 ****1 0.0636 32 H 3.5902 2.6909 1.7000 H 1 ****1 0.0238 33 H 3.6916 3.1907 0.0288 H 1 ****1 0.0238 34 H 5.1515 2.8985 0.9434 H 1 ****1 0.0238 35 H 4.2972 0.3491 2.3515 H 1 ****1 0.0238 36 H 5.8299 0.6963 1.5878 H 1 ****1 0.0238 37 H 4.9290 -0.7293 1.1304 H 1 ****1 0.0238 38 H 4.4284 1.5765 -1.7326 H 1 ****1 0.0238 39 H 5.0062 -0.0070 -1.2727 H 1 ****1 0.0238 40 H 5.9071 1.4185 -0.8153 H 1 ****1 0.0238 41 H -0.1790 7.7008 -0.1337 H 1 ****1 0.0278 42 H -0.2415 7.6058 1.6099 H 1 ****1 0.0278 43 H -1.7224 7.6688 0.6848 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 22 1 20 16 17 ar 21 17 12 ar 22 18 19 1 23 18 20 1 24 18 21 1 25 1 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 @MOLECULE DC-LH-0000974 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4411 -0.7734 -0.1368 C.ar 1 ****1 -0.0553 2 C2 2.4901 0.5057 0.4225 C.ar 1 ****1 -0.0485 3 C3 1.3070 1.2576 0.5219 C.ar 1 ****1 -0.0334 4 C4 0.0732 0.7467 0.0826 C.ar 1 ****1 0.0832 5 C5 0.0481 -0.5712 -0.3945 C.ar 1 ****1 0.1428 6 C6 1.2213 -1.3136 -0.5364 C.ar 1 ****1 -0.0178 7 N1 -1.1523 1.4858 0.1471 N.am 1 ****1 -0.2340 8 C7 -2.3690 0.8010 0.0325 C.2 1 ****1 0.2619 9 C8 -2.2204 -0.7122 -0.0622 C.3 1 ****1 0.1661 10 O1 -1.1041 -1.1984 -0.7850 O.3 1 ****1 -0.4809 11 O2 -3.4914 1.3099 0.0457 O.2 1 ****1 -0.2712 12 C9 -1.1313 2.9140 0.2468 C.ar 1 ****1 0.0415 13 C10 -2.0469 3.5871 1.0660 C.ar 1 ****1 -0.0397 14 C11 -2.0447 4.9838 1.1550 C.ar 1 ****1 -0.0571 15 C12 -1.1291 5.7418 0.4199 C.ar 1 ****1 -0.0503 16 C13 -0.2393 5.0829 -0.4321 C.ar 1 ****1 -0.0571 17 C14 -0.2419 3.6863 -0.5178 C.ar 1 ****1 -0.0397 18 C15 3.7994 1.0961 0.8583 C.3 1 ****1 -0.0396 19 C16 -1.1573 7.2397 0.4844 C.3 1 ****1 -0.0397 20 H 3.3095 -1.3185 -0.2539 H 1 ****1 0.0621 21 H 1.3448 2.2062 0.9264 H 1 ****1 0.0640 22 H 1.1849 -2.2636 -0.9377 H 1 ****1 0.0655 23 H -3.1022 -1.0957 -0.5315 H 1 ****1 0.0795 24 H -2.0691 -1.0430 0.9440 H 1 ****1 0.0795 25 H -2.7339 3.0445 1.6125 H 1 ****1 0.0636 26 H -2.7252 5.4582 1.7689 H 1 ****1 0.0621 27 H 0.4245 5.6300 -1.0022 H 1 ****1 0.0621 28 H 0.4210 3.2158 -1.1536 H 1 ****1 0.0636 29 H 4.5807 0.3805 0.7086 H 1 ****1 0.0278 30 H 3.7465 1.3548 1.8952 H 1 ****1 0.0278 31 H 4.0044 1.9739 0.2817 H 1 ****1 0.0278 32 H -1.8994 7.5525 1.1890 H 1 ****1 0.0278 33 H -1.3941 7.6340 -0.4817 H 1 ****1 0.0278 34 H -0.1985 7.6016 0.7921 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 12 ar 22 1 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000975 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4482 -0.8517 -0.0427 C.ar 1 ****1 -0.0553 2 C2 2.4822 0.3550 0.6601 C.ar 1 ****1 -0.0485 3 C3 1.3188 1.1397 0.7340 C.ar 1 ****1 -0.0334 4 C4 0.1184 0.7322 0.1263 C.ar 1 ****1 0.0832 5 C5 0.0989 -0.5231 -0.4974 C.ar 1 ****1 0.1428 6 C6 1.2568 -1.2935 -0.6127 C.ar 1 ****1 -0.0178 7 N1 -1.0838 1.5105 0.1589 N.am 1 ****1 -0.2340 8 C7 -2.3044 0.8941 -0.1453 C.2 1 ****1 0.2619 9 C8 -2.1946 -0.6044 -0.3966 C.3 1 ****1 0.1661 10 O1 -1.0288 -1.0549 -1.0622 O.3 1 ****1 -0.4809 11 O2 -3.4063 1.4453 -0.1788 O.2 1 ****1 -0.2712 12 C9 -1.0284 2.9174 0.4204 C.ar 1 ****1 0.0418 13 C10 -1.9956 3.5313 1.2270 C.ar 1 ****1 -0.0399 14 C11 -1.9526 4.9046 1.4798 C.ar 1 ****1 -0.0597 15 C12 -0.9525 5.6911 0.9120 C.ar 1 ****1 -0.0587 16 C13 0.0002 5.1149 0.0680 C.ar 1 ****1 -0.0487 17 C14 -0.0421 3.7314 -0.1660 C.ar 1 ****1 -0.0370 18 C15 3.7602 0.8398 1.2802 C.3 1 ****1 -0.0396 19 C16 1.0825 5.9553 -0.5426 C.3 1 ****1 -0.0397 20 H 3.3066 -1.4162 -0.1397 H 1 ****1 0.0621 21 H 1.3462 2.0353 1.2460 H 1 ****1 0.0640 22 H 1.2301 -2.1914 -1.1206 H 1 ****1 0.0655 23 H -3.0380 -0.8966 -0.9867 H 1 ****1 0.0795 24 H -2.1527 -1.0497 0.5754 H 1 ****1 0.0795 25 H -2.7501 2.9612 1.6401 H 1 ****1 0.0636 26 H -2.6639 5.3379 2.0891 H 1 ****1 0.0618 27 H -0.9154 6.7022 1.1155 H 1 ****1 0.0620 28 H 0.6660 3.3019 -0.7817 H 1 ****1 0.0639 29 H 4.5304 0.1138 1.1236 H 1 ****1 0.0278 30 H 3.6146 0.9846 2.3303 H 1 ****1 0.0278 31 H 4.0466 1.7666 0.8286 H 1 ****1 0.0278 32 H 0.9480 6.9762 -0.2520 H 1 ****1 0.0278 33 H 1.0348 5.8787 -1.6088 H 1 ****1 0.0278 34 H 2.0365 5.6103 -0.2026 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 12 ar 22 1 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000976 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3514 -1.0693 -0.0597 C.ar 1 ****1 -0.0553 2 C2 2.4413 0.1877 0.5428 C.ar 1 ****1 -0.0485 3 C3 1.2797 0.9658 0.6846 C.ar 1 ****1 -0.0334 4 C4 0.0275 0.5034 0.2437 C.ar 1 ****1 0.0832 5 C5 -0.0385 -0.7958 -0.2785 C.ar 1 ****1 0.1428 6 C6 1.1127 -1.5632 -0.4615 C.ar 1 ****1 -0.0178 7 N1 -1.1768 1.2720 0.3488 N.am 1 ****1 -0.2337 8 C7 -2.4127 0.6242 0.2266 C.2 1 ****1 0.2619 9 C8 -2.3059 -0.8882 0.0780 C.3 1 ****1 0.1661 10 O1 -1.2118 -1.3785 -0.6753 O.3 1 ****1 -0.4809 11 O2 -3.5207 1.1620 0.2723 O.2 1 ****1 -0.2712 12 C9 -1.1163 2.6951 0.4966 C.ar 1 ****1 0.0444 13 C10 -2.0013 3.3616 1.3541 C.ar 1 ****1 -0.0397 14 C11 -1.9552 4.7509 1.4944 C.ar 1 ****1 -0.0600 15 C12 -1.0346 5.4999 0.7645 C.ar 1 ****1 -0.0614 16 C13 -0.1632 4.8672 -0.1252 C.ar 1 ****1 -0.0571 17 C14 -0.2123 3.4698 -0.2524 C.ar 1 ****1 -0.0287 18 C15 3.7701 0.7295 0.9826 C.3 1 ****1 -0.0396 19 C16 0.8254 5.6573 -0.9305 C.3 1 ****1 -0.0379 20 H 3.2035 -1.6325 -0.2073 H 1 ****1 0.0621 21 H 1.3475 1.8979 1.1224 H 1 ****1 0.0640 22 H 1.0461 -2.4974 -0.8948 H 1 ****1 0.0655 23 H -3.2033 -1.2317 -0.3928 H 1 ****1 0.0795 24 H -2.1516 -1.2576 1.0703 H 1 ****1 0.0795 25 H -2.6968 2.8188 1.8895 H 1 ****1 0.0636 26 H -2.6056 5.2242 2.1410 H 1 ****1 0.0618 27 H -0.9963 6.5246 0.8814 H 1 ****1 0.0618 28 H 0.5079 5.4196 -0.6816 H 1 ****1 0.0621 29 H 4.5313 0.0006 0.7977 H 1 ****1 0.0278 30 H 3.7360 0.9521 2.0286 H 1 ****1 0.0278 31 H 3.9902 1.6220 0.4350 H 1 ****1 0.0278 32 H 1.5786 5.4808 -1.6697 H 1 ****1 0.0278 33 H 1.2678 6.1228 -0.0746 H 1 ****1 0.0278 34 H 0.0714 6.2993 -1.3358 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 17 19 1 22 1 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @MOLECULE DC-LH-0000977 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4906 -1.4206 -0.2571 C.ar 1 ****1 -0.0553 2 C2 2.7544 -0.1235 0.1907 C.ar 1 ****1 -0.0485 3 C3 1.6826 0.7491 0.4326 C.ar 1 ****1 -0.0334 4 C4 0.3539 0.3514 0.2159 C.ar 1 ****1 0.0832 5 C5 0.1175 -0.9739 -0.1680 C.ar 1 ****1 0.1432 6 C6 1.1741 -1.8481 -0.4246 C.ar 1 ****1 -0.0178 7 N1 -0.7547 1.2314 0.3976 N.am 1 ****1 -0.2337 8 C7 -2.0562 0.7153 0.4526 C.2 1 ****1 0.2647 9 C8 -2.0952 -0.8254 0.4732 C.3 1 ****1 0.1736 10 O1 -1.1418 -1.4734 -0.3619 O.3 1 ****1 -0.4780 11 O2 -3.0767 1.3928 0.5430 O.2 1 ****1 -0.2708 12 C9 -0.5375 2.6399 0.3939 C.ar 1 ****1 0.0418 13 C10 -1.0464 3.4378 1.4228 C.ar 1 ****1 -0.0365 14 C11 -0.8086 4.8184 1.4392 C.ar 1 ****1 -0.0182 15 C12 -0.0805 5.4242 0.4143 C.ar 1 ****1 0.1202 16 C13 0.4032 4.6367 -0.6314 C.ar 1 ****1 -0.0182 17 C14 0.1747 3.2567 -0.6458 C.ar 1 ****1 -0.0365 18 C15 4.1619 0.3727 0.3433 C.3 1 ****1 -0.0396 19 C16 -3.4687 -1.3477 0.0646 C.3 1 ****1 -0.0190 20 O3 0.2159 6.7571 0.3239 O.3 1 ****1 -0.4951 21 C17 -0.2960 7.5898 1.3587 C.3 1 ****1 0.0788 22 H 3.2713 -2.0630 -0.4640 H 1 ****1 0.0621 23 H 1.8751 1.7028 0.7768 H 1 ****1 0.0640 24 H 0.9810 -2.8120 -0.7386 H 1 ****1 0.0655 25 H -1.8548 -1.0616 1.4888 H 1 ****1 0.0829 26 H -1.6024 3.0059 2.1773 H 1 ****1 0.0637 27 H -1.1746 5.3918 2.2153 H 1 ****1 0.0655 28 H 0.9336 5.0759 -1.4001 H 1 ****1 0.0655 29 H 0.5332 2.6872 -1.4282 H 1 ****1 0.0637 30 H 4.8456 -0.4199 0.1214 H 1 ****1 0.0278 31 H 4.3158 0.7055 1.3485 H 1 ****1 0.0278 32 H 4.3283 1.1865 -0.3313 H 1 ****1 0.0278 33 H -3.6607 -1.0866 -0.9551 H 1 ****1 0.0270 34 H -4.2175 -0.9107 0.6917 H 1 ****1 0.0270 35 H -3.4915 -2.4122 0.1706 H 1 ****1 0.0270 36 H -0.0007 8.6027 1.1804 H 1 ****1 0.0660 37 H 0.0921 7.2660 2.3018 H 1 ****1 0.0660 38 H -1.3640 7.5267 1.3719 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 19 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 20 1 21 16 17 ar 22 17 12 ar 23 20 21 1 24 1 22 1 25 3 23 1 26 6 24 1 27 9 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 18 32 1 35 19 33 1 36 19 34 1 37 19 35 1 38 21 36 1 39 21 37 1 40 21 38 1 @MOLECULE DC-LH-0000978 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5347 -1.6610 -0.2125 C.ar 1 ****1 -0.0553 2 C2 2.8341 -0.4712 0.4581 C.ar 1 ****1 -0.0485 3 C3 1.8015 0.4392 0.7370 C.ar 1 ****1 -0.0334 4 C4 0.4735 0.1642 0.3734 C.ar 1 ****1 0.0832 5 C5 0.1934 -1.0768 -0.2128 C.ar 1 ****1 0.1432 6 C6 1.2151 -1.9670 -0.5398 C.ar 1 ****1 -0.0178 7 N1 -0.6002 1.0766 0.6045 N.am 1 ****1 -0.2337 8 C7 -1.9251 0.6285 0.5040 C.2 1 ****1 0.2647 9 C8 -2.0311 -0.8987 0.3585 C.3 1 ****1 0.1736 10 O1 -1.0787 -1.4688 -0.5350 O.3 1 ****1 -0.4780 11 O2 -2.9201 1.3497 0.5847 O.2 1 ****1 -0.2708 12 C9 -0.3249 2.4661 0.7585 C.ar 1 ****1 0.0416 13 C10 0.4812 3.1467 -0.1691 C.ar 1 ****1 -0.0391 14 C11 0.7231 4.5182 -0.0342 C.ar 1 ****1 -0.0460 15 C12 0.1653 5.2274 1.0347 C.ar 1 ****1 0.0591 16 C13 -0.6369 4.5544 1.9652 C.ar 1 ****1 -0.0460 17 C14 -0.8975 3.1874 1.8135 C.ar 1 ****1 -0.0391 18 C15 4.2501 -0.1342 0.8236 C.3 1 ****1 -0.0396 19 C16 -3.4118 -1.3247 -0.1266 C.3 1 ****1 -0.0190 20 C17 0.4439 6.6805 1.1469 C.2 1 ****1 0.3392 21 O3 1.4080 7.2279 0.6284 O.2 1 ****1 -0.2450 22 O4 -0.5350 7.2824 1.8645 O.3 1 ****1 -0.4614 23 C18 -0.4116 8.7020 2.0316 C.3 1 ****1 0.0900 24 C19 0.5558 9.0119 3.1582 C.3 1 ****1 -0.0306 25 H 3.2926 -2.3141 -0.4657 H 1 ****1 0.0621 26 H 2.0227 1.3254 1.2174 H 1 ****1 0.0640 27 H 0.9946 -2.8515 -1.0236 H 1 ****1 0.0655 28 H -1.8356 -1.2625 1.3456 H 1 ****1 0.0829 29 H 0.8993 2.6297 -0.9583 H 1 ****1 0.0636 30 H 1.3141 5.0073 -0.7246 H 1 ****1 0.0626 31 H -1.0373 5.0683 2.7655 H 1 ****1 0.0626 32 H -1.5168 2.7071 2.4848 H 1 ****1 0.0636 33 H 4.8937 -0.9397 0.5374 H 1 ****1 0.0278 34 H 4.3189 0.0191 1.8803 H 1 ****1 0.0278 35 H 4.5474 0.7583 0.3136 H 1 ****1 0.0278 36 H -3.5756 -0.9458 -1.1138 H 1 ****1 0.0270 37 H -4.1579 -0.9343 0.5336 H 1 ****1 0.0270 38 H -3.4712 -2.3929 -0.1401 H 1 ****1 0.0270 39 H -1.3705 9.1157 2.2646 H 1 ****1 0.0695 40 H -0.0411 9.1307 1.1239 H 1 ****1 0.0695 41 H 0.1907 8.5856 4.0692 H 1 ****1 0.0262 42 H 0.6442 10.0723 3.2709 H 1 ****1 0.0262 43 H 1.5149 8.5963 2.9292 H 1 ****1 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 19 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 20 1 21 16 17 ar 22 17 12 ar 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 1 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 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 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 24 43 1 @MOLECULE DC-LH-0000979 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4042 -0.7642 -0.0462 C.ar 1 ****1 -0.0371 2 C2 2.3765 0.5670 0.3420 C.ar 1 ****1 0.0406 3 N1 1.2292 1.2857 0.3993 N.ar 1 ****1 -0.2330 4 C3 0.0542 0.6947 0.0652 C.ar 1 ****1 0.1746 5 C4 0.0179 -0.6564 -0.2892 C.ar 1 ****1 0.1617 6 C5 1.2040 -1.3819 -0.3690 C.ar 1 ****1 -0.0148 7 N2 -1.1706 1.4346 0.0963 N.am 1 ****1 -0.2187 8 C6 -2.3816 0.7453 -0.0028 C.2 1 ****1 0.2629 9 C7 -2.2493 -0.7723 0.0313 C.3 1 ****1 0.1662 10 O1 -1.1218 -1.3379 -0.6061 O.3 1 ****1 -0.4793 11 O2 -3.5047 1.2499 -0.0670 O.2 1 ****1 -0.2711 12 C8 -1.1329 2.8667 0.2251 C.ar 1 ****1 0.0429 13 C9 -2.1427 3.5504 0.9210 C.ar 1 ****1 -0.0396 14 C10 -2.1360 4.9465 1.0395 C.ar 1 ****1 -0.0571 15 C11 -1.1257 5.7047 0.4462 C.ar 1 ****1 -0.0503 16 C12 -0.1122 5.0419 -0.2471 C.ar 1 ****1 -0.0571 17 C13 -0.1230 3.6456 -0.3626 C.ar 1 ****1 -0.0396 18 C14 3.6463 1.2732 0.7118 C.3 1 ****1 -0.0223 19 C15 -1.1004 7.1955 0.6004 C.3 1 ****1 -0.0397 20 H 3.2953 -1.2826 -0.0940 H 1 ****1 0.0636 21 H 1.1906 -2.3702 -0.6656 H 1 ****1 0.0656 22 H -3.1212 -1.1817 -0.4346 H 1 ****1 0.0795 23 H -2.1309 -1.0151 1.0666 H 1 ****1 0.0795 24 H -2.9082 3.0118 1.3556 H 1 ****1 0.0636 25 H -2.8849 5.4182 1.5702 H 1 ****1 0.0621 26 H 0.6521 5.5849 -0.6785 H 1 ****1 0.0621 27 H 0.6292 3.1783 -0.8925 H 1 ****1 0.0636 28 H 4.4698 0.5956 0.6240 H 1 ****1 0.0292 29 H 3.5787 1.6236 1.7206 H 1 ****1 0.0292 30 H 3.7966 2.1042 0.0549 H 1 ****1 0.0292 31 H -1.9571 7.5109 1.1585 H 1 ****1 0.0278 32 H -1.1157 7.6543 -0.3662 H 1 ****1 0.0278 33 H -0.2104 7.4854 1.1188 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 12 ar 22 1 20 1 23 6 21 1 24 9 22 1 25 9 23 1 26 13 24 1 27 14 25 1 28 16 26 1 29 17 27 1 30 18 28 1 31 18 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 19 33 1 @MOLECULE DC-LH-0000980 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4254 -1.0535 -0.1793 C.ar 1 ****1 -0.0371 2 C2 2.4881 0.2913 0.1536 C.ar 1 ****1 0.0406 3 N1 1.3783 1.0461 0.3159 N.ar 1 ****1 -0.2330 4 C3 0.1564 0.4756 0.1572 C.ar 1 ****1 0.1746 5 C4 0.0253 -0.8822 -0.1250 C.ar 1 ****1 0.1617 6 C5 1.1744 -1.6466 -0.3128 C.ar 1 ****1 -0.0148 7 N2 -1.0152 1.2706 0.2826 N.am 1 ****1 -0.2187 8 C6 -2.2732 0.6808 0.2847 C.2 1 ****1 0.2629 9 C7 -2.2487 -0.8455 0.3123 C.3 1 ****1 0.1662 10 O1 -1.1646 -1.5292 -0.2872 O.3 1 ****1 -0.4793 11 O2 -3.3438 1.2823 0.3062 O.2 1 ****1 -0.2711 12 C8 -0.8664 2.6833 0.3723 C.ar 1 ****1 0.0431 13 C9 -0.0708 3.3814 -0.5458 C.ar 1 ****1 -0.0364 14 C10 0.0629 4.7680 -0.4611 C.ar 1 ****1 -0.0182 15 C11 -0.5819 5.4832 0.5477 C.ar 1 ****1 0.1202 16 C12 -1.3783 4.7985 1.4657 C.ar 1 ****1 -0.0182 17 C13 -1.5348 3.4089 1.3660 C.ar 1 ****1 -0.0364 18 C14 3.8052 0.9966 0.2702 C.3 1 ****1 -0.0223 19 O3 -0.3506 6.8301 0.5227 O.3 1 ****1 -0.4951 20 C15 -1.0165 7.6138 1.5029 C.3 1 ****1 0.0788 21 H 3.2875 -1.6017 -0.3248 H 1 ****1 0.0636 22 H 1.0980 -2.6481 -0.5497 H 1 ****1 0.0656 23 H -3.1391 -1.1813 -0.1769 H 1 ****1 0.0795 24 H -2.1539 -1.0798 1.3520 H 1 ****1 0.0795 25 H 0.4211 2.8653 -1.2919 H 1 ****1 0.0637 26 H 0.6442 5.2687 -1.1513 H 1 ****1 0.0655 27 H -1.8540 5.3166 2.2208 H 1 ****1 0.0655 28 H -2.1493 2.9154 2.0322 H 1 ****1 0.0637 29 H 4.5997 0.2951 0.1229 H 1 ****1 0.0292 30 H 3.8910 1.4335 1.2431 H 1 ****1 0.0292 31 H 3.8655 1.7647 -0.4723 H 1 ****1 0.0292 32 H -0.7530 8.6431 1.3759 H 1 ****1 0.0660 33 H -0.7233 7.2884 2.4792 H 1 ****1 0.0660 34 H -2.0746 7.5003 1.3919 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 12 ar 22 19 20 1 23 1 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 18 29 1 32 18 30 1 33 18 31 1 34 20 32 1 35 20 33 1 36 20 34 1 @MOLECULE DC-LH-0000981 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4021 -0.8236 -0.0175 C.ar 1 ****1 -0.0371 2 C2 2.3827 0.4689 0.4852 C.ar 1 ****1 0.0406 3 N1 1.2511 1.2119 0.5412 N.ar 1 ****1 -0.2330 4 C3 0.0845 0.6863 0.0894 C.ar 1 ****1 0.1746 5 C4 0.0374 -0.6270 -0.3851 C.ar 1 ****1 0.1617 6 C5 1.2088 -1.3763 -0.4614 C.ar 1 ****1 -0.0148 7 N2 -1.1220 1.4559 0.1157 N.am 1 ****1 -0.2186 8 C6 -2.3410 0.8136 -0.1132 C.2 1 ****1 0.2629 9 C7 -2.2474 -0.7043 -0.2076 C.3 1 ****1 0.1662 10 O1 -1.0972 -1.2450 -0.8261 O.3 1 ****1 -0.4793 11 O2 -3.4458 1.3547 -0.1959 O.2 1 ****1 -0.2711 12 C8 -1.0575 2.8692 0.3757 C.ar 1 ****1 0.0431 13 C9 -2.0877 3.5149 1.0781 C.ar 1 ****1 -0.0399 14 C10 -2.0477 4.8899 1.3309 C.ar 1 ****1 -0.0597 15 C11 -0.9795 5.6553 0.8739 C.ar 1 ****1 -0.0587 16 C12 0.0480 5.0539 0.1457 C.ar 1 ****1 -0.0487 17 C13 0.0031 3.6684 -0.0884 C.ar 1 ****1 -0.0370 18 C14 3.6447 1.1043 0.9866 C.3 1 ****1 -0.0223 19 C15 1.2166 5.8626 -0.3345 C.3 1 ****1 -0.0397 20 H 3.2820 -1.3612 -0.0604 H 1 ****1 0.0636 21 H 1.1897 -2.3343 -0.8446 H 1 ****1 0.0656 22 H -3.0990 -1.0454 -0.7582 H 1 ****1 0.0795 23 H -2.1976 -1.0403 0.8071 H 1 ****1 0.0795 24 H -2.8919 2.9629 1.4151 H 1 ****1 0.0636 25 H -2.8132 5.3382 1.8582 H 1 ****1 0.0618 26 H -0.9470 6.6673 1.0732 H 1 ****1 0.0620 27 H 0.7708 3.2245 -0.6163 H 1 ****1 0.0639 28 H 4.4560 0.4140 0.8858 H 1 ****1 0.0292 29 H 3.5265 1.3677 2.0169 H 1 ****1 0.0292 30 H 3.8523 1.9846 0.4149 H 1 ****1 0.0292 31 H 1.0745 6.8887 -0.0663 H 1 ****1 0.0278 32 H 1.2947 5.7795 -1.3984 H 1 ****1 0.0278 33 H 2.1141 5.4966 0.1188 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 16 19 1 21 17 12 ar 22 1 20 1 23 6 21 1 24 9 22 1 25 9 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 17 27 1 30 18 28 1 31 18 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 19 33 1 @MOLECULE DC-LH-0000982 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3224 -1.0271 -0.0167 C.ar 1 ****1 -0.0371 2 C2 2.3232 0.2987 0.3905 C.ar 1 ****1 0.0406 3 N1 1.1870 1.0292 0.4957 N.ar 1 ****1 -0.2330 4 C3 -0.0052 0.4567 0.1917 C.ar 1 ****1 0.1746 5 C4 -0.0692 -0.8885 -0.1805 C.ar 1 ****1 0.1617 6 C5 1.1049 -1.6263 -0.3088 C.ar 1 ****1 -0.0148 7 N2 -1.2192 1.2106 0.2725 N.am 1 ****1 -0.2184 8 C6 -2.4411 0.5376 0.2024 C.2 1 ****1 0.2630 9 C7 -2.3268 -0.9818 0.2097 C.3 1 ****1 0.1662 10 O1 -1.2267 -1.5518 -0.4703 O.3 1 ****1 -0.4793 11 O2 -3.5592 1.0567 0.1818 O.2 1 ****1 -0.2711 12 C8 -1.1584 2.6398 0.4235 C.ar 1 ****1 0.0458 13 C9 -2.1357 3.3237 1.1640 C.ar 1 ****1 -0.0396 14 C10 -2.1071 4.7154 1.2995 C.ar 1 ****1 -0.0600 15 C11 -1.0994 5.4581 0.6921 C.ar 1 ****1 -0.0614 16 C12 -0.1098 4.8133 -0.0511 C.ar 1 ****1 -0.0571 17 C13 -0.1592 3.4154 -0.1920 C.ar 1 ****1 -0.0286 18 C14 3.6124 0.9853 0.7285 C.3 1 ****1 -0.0223 19 C15 0.9564 5.6028 -0.7511 C.3 1 ****1 -0.0379 20 H 3.2052 -1.5551 -0.1004 H 1 ****1 0.0636 21 H 1.0701 -2.6101 -0.6185 H 1 ****1 0.0656 22 H -3.2177 -1.3734 -0.2351 H 1 ****1 0.0795 23 H -2.1795 -1.2415 1.2372 H 1 ****1 0.0795 24 H -2.8916 2.7877 1.6183 H 1 ****1 0.0636 25 H -2.8361 5.1932 1.8520 H 1 ****1 0.0618 26 H -1.0839 6.4852 0.7911 H 1 ****1 0.0618 27 H 0.6492 5.3561 -0.4920 H 1 ****1 0.0621 28 H 4.4247 0.3000 0.6041 H 1 ****1 0.0292 29 H 3.5818 1.3217 1.7438 H 1 ****1 0.0292 30 H 3.7508 1.8242 0.0788 H 1 ****1 0.0292 31 H 1.8152 5.4192 -1.3624 H 1 ****1 0.0278 32 H 1.2591 6.0899 0.1522 H 1 ****1 0.0278 33 H 0.2689 6.2287 -1.2807 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 16 17 ar 20 17 12 ar 21 17 19 1 22 1 20 1 23 6 21 1 24 9 22 1 25 9 23 1 26 13 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 18 28 1 31 18 29 1 32 18 30 1 33 19 31 1 34 19 32 1 35 19 33 1 @MOLECULE DC-LH-0000983 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3673 -0.7503 -0.2190 C.ar 1 ****1 -0.0545 2 C2 2.4833 0.5856 0.1959 C.ar 1 ****1 -0.0400 3 C3 1.2868 1.3248 0.3340 C.ar 1 ****1 -0.0327 4 C4 0.0165 0.7675 0.0826 C.ar 1 ****1 0.0832 5 C5 -0.0435 -0.5889 -0.2517 C.ar 1 ****1 0.1428 6 C6 1.1182 -1.3340 -0.4316 C.ar 1 ****1 -0.0178 7 N1 -1.2050 1.5071 0.1975 N.am 1 ****1 -0.2340 8 C7 -2.4226 0.8177 0.2531 C.2 1 ****1 0.2619 9 C8 -2.2787 -0.6977 0.2817 C.3 1 ****1 0.1661 10 O1 -1.2170 -1.2568 -0.4681 O.3 1 ****1 -0.4809 11 O2 -3.5401 1.3335 0.3195 O.2 1 ****1 -0.2712 12 C9 -1.1941 2.9373 0.1760 C.ar 1 ****1 0.0416 13 C10 -0.4231 3.6479 -0.7596 C.ar 1 ****1 -0.0389 14 C11 -0.4478 5.0459 -0.7983 C.ar 1 ****1 -0.0460 15 C12 -1.2527 5.7477 0.0947 C.ar 1 ****1 0.0180 16 C13 -2.0373 5.0649 1.0189 C.ar 1 ****1 -0.0460 17 C14 -2.0135 3.6668 1.0513 C.ar 1 ****1 -0.0389 18 C15 3.8618 1.2368 0.4262 C.3 1 ****1 -0.0126 19 C16 4.3169 1.8711 -0.9027 C.3 1 ****1 -0.0560 20 C17 3.8275 2.3379 1.5116 C.3 1 ****1 -0.0560 21 C18 4.9354 0.2175 0.8756 C.3 1 ****1 -0.0560 22 Br1 -1.2937 7.6360 0.0400 Br 1 ****1 -0.0503 23 H 3.2209 -1.3105 -0.3693 H 1 ****1 0.0622 24 H 1.3452 2.3116 0.6307 H 1 ****1 0.0640 25 H 1.0553 -2.3219 -0.7234 H 1 ****1 0.0655 26 H -3.1911 -1.1156 -0.0897 H 1 ****1 0.0795 27 H -2.0549 -0.9362 1.3005 H 1 ****1 0.0795 28 H 0.1697 3.1309 -1.4277 H 1 ****1 0.0637 29 H 0.1286 5.5552 -1.4863 H 1 ****1 0.0629 30 H -2.6346 5.5882 1.6780 H 1 ****1 0.0629 31 H -2.6074 3.1640 1.7292 H 1 ****1 0.0637 32 H 3.5847 2.5800 -1.2287 H 1 ****1 0.0238 33 H 4.4279 1.1068 -1.6432 H 1 ****1 0.0238 34 H 5.2541 2.3670 -0.7586 H 1 ****1 0.0238 35 H 3.0968 3.0743 1.2497 H 1 ****1 0.0238 36 H 4.7901 2.7998 1.5817 H 1 ****1 0.0238 37 H 3.5719 1.9014 2.4545 H 1 ****1 0.0238 38 H 5.0016 -0.5715 0.1559 H 1 ****1 0.0238 39 H 4.6645 -0.1897 1.8273 H 1 ****1 0.0238 40 H 5.8827 0.7087 0.9544 H 1 ****1 0.0238 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 22 1 20 16 17 ar 21 17 12 ar 22 18 19 1 23 18 20 1 24 18 21 1 25 1 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE DC-LH-0000984 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4107 -0.7664 -0.1465 C.ar 1 ****1 -0.0545 2 C2 2.5330 0.5925 0.1842 C.ar 1 ****1 -0.0400 3 C3 1.3388 1.3301 0.3137 C.ar 1 ****1 -0.0327 4 C4 0.0636 0.7686 0.1005 C.ar 1 ****1 0.0832 5 C5 -0.0067 -0.5956 -0.1913 C.ar 1 ****1 0.1428 6 C6 1.1558 -1.3530 -0.3324 C.ar 1 ****1 -0.0178 7 N1 -1.1452 1.5252 0.2092 N.am 1 ****1 -0.2340 8 C7 -2.3802 0.8748 0.2250 C.2 1 ****1 0.2619 9 C8 -2.2820 -0.6469 0.2408 C.3 1 ****1 0.1661 10 O1 -1.1811 -1.2635 -0.3987 O.3 1 ****1 -0.4809 11 O2 -3.4753 1.4306 0.2697 O.2 1 ****1 -0.2712 12 C9 -1.0937 2.9481 0.2597 C.ar 1 ****1 0.0417 13 C10 -0.3961 3.6738 -0.7220 C.ar 1 ****1 -0.0372 14 C11 -0.3282 5.0662 -0.6599 C.ar 1 ****1 -0.0247 15 C12 -0.9614 5.7364 0.3788 C.ar 1 ****1 0.1235 16 C13 -1.6785 5.0419 1.3458 C.ar 1 ****1 -0.0247 17 C14 -1.7589 3.6481 1.2777 C.ar 1 ****1 -0.0372 18 C15 3.9194 1.2345 0.3894 C.3 1 ****1 -0.0126 19 C16 3.8563 2.7388 0.7458 C.3 1 ****1 -0.0560 20 C17 4.6686 0.5268 1.5377 C.3 1 ****1 -0.0560 21 C18 4.7544 1.1114 -0.9035 C.3 1 ****1 -0.0560 22 F1 -0.8828 7.0716 0.4457 F 1 ****1 -0.2055 23 H 3.2609 -1.3414 -0.2540 H 1 ****1 0.0622 24 H 1.4010 2.3262 0.5763 H 1 ****1 0.0640 25 H 1.0889 -2.3536 -0.5759 H 1 ****1 0.0655 26 H -3.1684 -1.0244 -0.2247 H 1 ****1 0.0795 27 H -2.1499 -0.8879 1.2749 H 1 ****1 0.0795 28 H 0.0696 3.1726 -1.4946 H 1 ****1 0.0637 29 H 0.1886 5.5941 -1.3805 H 1 ****1 0.0647 30 H -2.1489 5.5522 2.1095 H 1 ****1 0.0647 31 H -2.3105 3.1310 1.9801 H 1 ****1 0.0637 32 H 3.2838 2.8697 1.6402 H 1 ****1 0.0238 33 H 3.3937 3.2761 -0.0556 H 1 ****1 0.0238 34 H 4.8477 3.1109 0.8992 H 1 ****1 0.0238 35 H 4.0974 0.6067 2.4389 H 1 ****1 0.0238 36 H 5.6235 0.9886 1.6786 H 1 ****1 0.0238 37 H 4.8045 -0.5057 1.2920 H 1 ****1 0.0238 38 H 4.2427 1.5996 -1.7065 H 1 ****1 0.0238 39 H 4.8902 0.0774 -1.1433 H 1 ****1 0.0238 40 H 5.7091 1.5717 -0.7567 H 1 ****1 0.0238 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 22 1 20 16 17 ar 21 17 12 ar 22 18 19 1 23 18 20 1 24 18 21 1 25 1 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 19 32 1 35 19 33 1 36 19 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 21 40 1 @MOLECULE DC-LH-0000985 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3918 -0.8780 0.3499 C.ar 1 ****1 -0.0582 2 C2 2.3888 0.3976 0.9058 C.ar 1 ****1 -0.0598 3 C3 1.2313 1.1827 0.8595 C.ar 1 ****1 -0.0364 4 C4 0.0598 0.7109 0.2446 C.ar 1 ****1 0.0830 5 C5 0.0684 -0.6031 -0.2475 C.ar 1 ****1 0.1428 6 C6 1.2287 -1.3803 -0.2259 C.ar 1 ****1 -0.0181 7 N1 -1.1430 1.4821 0.1458 N.am 1 ****1 -0.2340 8 C7 -2.3479 0.8318 -0.1520 C.2 1 ****1 0.2619 9 C8 -2.2281 -0.6840 -0.2443 C.3 1 ****1 0.1661 10 O1 -1.0326 -1.1939 -0.8063 O.3 1 ****1 -0.4809 11 O2 -3.4450 1.3749 -0.2935 O.2 1 ****1 -0.2712 12 C9 -1.1017 2.9080 0.2666 C.ar 1 ****1 0.0417 13 C10 -2.1122 3.5950 0.9596 C.ar 1 ****1 -0.0372 14 C11 -2.0927 4.9893 1.0628 C.ar 1 ****1 -0.0247 15 C12 -1.0704 5.7074 0.4589 C.ar 1 ****1 0.1235 16 C13 -0.0712 5.0588 -0.2532 C.ar 1 ****1 -0.0247 17 C14 -0.0906 3.6647 -0.3548 C.ar 1 ****1 -0.0372 18 F1 -1.0524 7.0429 0.5556 F 1 ****1 -0.2055 19 H 3.2517 -1.4483 0.3644 H 1 ****1 0.0619 20 H 3.2427 0.7657 1.3536 H 1 ****1 0.0618 21 H 1.2385 2.1234 1.2839 H 1 ****1 0.0637 22 H 1.2235 -2.3270 -0.6368 H 1 ****1 0.0655 23 H -3.0433 -1.0380 -0.8401 H 1 ****1 0.0795 24 H -2.2323 -1.0288 0.7686 H 1 ****1 0.0795 25 H -2.8798 3.0631 1.3988 H 1 ****1 0.0637 26 H -2.8343 5.4815 1.5851 H 1 ****1 0.0647 27 H 0.6812 5.6021 -0.7047 H 1 ****1 0.0647 28 H 0.6468 3.1835 -0.8929 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 1 19 1 22 2 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 @MOLECULE DC-LH-0000986 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4385 -0.7570 -0.0815 C.ar 1 ****1 -0.0553 2 C2 2.4789 0.5283 0.4639 C.ar 1 ****1 -0.0485 3 C3 1.2935 1.2793 0.5412 C.ar 1 ****1 -0.0334 4 C4 0.0662 0.7616 0.0919 C.ar 1 ****1 0.0832 5 C5 0.0487 -0.5616 -0.3708 C.ar 1 ****1 0.1428 6 C6 1.2245 -1.3036 -0.4900 C.ar 1 ****1 -0.0178 7 N1 -1.1609 1.4996 0.1319 N.am 1 ****1 -0.2340 8 C7 -2.3750 0.8113 0.0078 C.2 1 ****1 0.2619 9 C8 -2.2242 -0.7027 -0.0655 C.3 1 ****1 0.1661 10 O1 -1.0978 -1.1944 -0.7688 O.3 1 ****1 -0.4809 11 O2 -3.4965 1.3222 -0.0025 O.2 1 ****1 -0.2712 12 C9 -1.1449 2.9290 0.2099 C.ar 1 ****1 0.0417 13 C10 -2.0766 3.6105 1.0103 C.ar 1 ****1 -0.0372 14 C11 -2.0832 5.0072 1.0746 C.ar 1 ****1 -0.0247 15 C12 -1.1677 5.7325 0.3252 C.ar 1 ****1 0.1235 16 C13 -0.2507 5.0885 -0.4936 C.ar 1 ****1 -0.0247 17 C14 -0.2439 3.6920 -0.5563 C.ar 1 ****1 -0.0372 18 F1 -1.1750 7.0703 0.3849 F 1 ****1 -0.2055 19 C15 3.7808 1.1263 0.9116 C.3 1 ****1 -0.0396 20 H 3.3091 -1.3021 -0.1820 H 1 ****1 0.0621 21 H 1.3248 2.2320 0.9365 H 1 ****1 0.0640 22 H 1.1943 -2.2581 -0.8811 H 1 ****1 0.0655 23 H -3.0996 -1.0936 -0.5407 H 1 ****1 0.0795 24 H -2.0862 -1.0218 0.9465 H 1 ****1 0.0795 25 H -2.7660 3.0727 1.5586 H 1 ****1 0.0637 26 H -2.7649 5.4959 1.6759 H 1 ****1 0.0647 27 H 0.4216 5.6369 -1.0525 H 1 ****1 0.0647 28 H 0.4312 3.2137 -1.1731 H 1 ****1 0.0637 29 H 4.5659 0.4115 0.7791 H 1 ****1 0.0278 30 H 3.7134 1.3945 1.9452 H 1 ****1 0.0278 31 H 3.9912 1.9992 0.3296 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 1 20 1 23 3 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @MOLECULE DC-LH-0000987 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3901 -0.7806 -0.0371 C.ar 1 ****1 -0.0553 2 C2 2.4562 0.5233 0.4609 C.ar 1 ****1 -0.0485 3 C3 1.2784 1.2847 0.5528 C.ar 1 ****1 -0.0334 4 C4 0.0347 0.7585 0.1650 C.ar 1 ****1 0.0832 5 C5 -0.0057 -0.5806 -0.2478 C.ar 1 ****1 0.1432 6 C6 1.1599 -1.3344 -0.3829 C.ar 1 ****1 -0.0178 7 N1 -1.1873 1.5045 0.2127 N.am 1 ****1 -0.2337 8 C7 -2.4113 0.8174 0.1406 C.2 1 ****1 0.2647 9 C8 -2.2562 -0.7093 0.2007 C.3 1 ****1 0.1736 10 O1 -1.1745 -1.2164 -0.5729 O.3 1 ****1 -0.4780 11 O2 -3.5216 1.3496 0.0929 O.2 1 ****1 -0.2708 12 C9 -1.1628 2.9362 0.2105 C.ar 1 ****1 0.0417 13 C10 -2.0746 3.6642 0.9929 C.ar 1 ****1 -0.0372 14 C11 -2.0745 5.0623 0.9829 C.ar 1 ****1 -0.0247 15 C12 -1.1720 5.7421 0.1773 C.ar 1 ****1 0.1235 16 C13 -0.2748 5.0508 -0.6248 C.ar 1 ****1 -0.0247 17 C14 -0.2749 3.6529 -0.6134 C.ar 1 ****1 -0.0372 18 F1 -1.1726 7.0812 0.1658 F 1 ****1 -0.2055 19 C15 3.7757 1.1286 0.8422 C.3 1 ****1 -0.0396 20 C16 -3.5224 -1.4102 -0.2793 C.3 1 ****1 -0.0190 21 H 3.2540 -1.3339 -0.1489 H 1 ****1 0.0621 22 H 1.3282 2.2506 0.9127 H 1 ****1 0.0640 23 H 1.1109 -2.3019 -0.7389 H 1 ****1 0.0655 24 H -2.0592 -0.9141 1.2323 H 1 ****1 0.0829 25 H -2.7542 3.1598 1.5834 H 1 ****1 0.0637 26 H -2.7417 5.5856 1.5711 H 1 ****1 0.0647 27 H 0.3879 5.5654 -1.2257 H 1 ****1 0.0647 28 H 0.3855 3.1392 -1.2176 H 1 ****1 0.0637 29 H 4.5522 0.4048 0.7079 H 1 ****1 0.0278 30 H 3.7454 1.4332 1.8675 H 1 ****1 0.0278 31 H 3.9701 1.9794 0.2230 H 1 ****1 0.0278 32 H -3.6864 -1.1827 -1.3119 H 1 ****1 0.0270 33 H -4.3578 -1.0720 0.2975 H 1 ****1 0.0270 34 H -3.4116 -2.4678 -0.1603 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 2 19 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 20 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 1 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 19 29 1 32 19 30 1 33 19 31 1 34 20 32 1 35 20 33 1 36 20 34 1 @MOLECULE DC-LH-0000988 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3579 -0.8888 0.3442 C.ar 1 ****1 -0.0582 2 C2 2.3994 0.4147 0.8308 C.ar 1 ****1 -0.0598 3 C3 1.2437 1.2040 0.8294 C.ar 1 ****1 -0.0364 4 C4 0.0296 0.7067 0.3296 C.ar 1 ****1 0.0830 5 C5 -0.0016 -0.6320 -0.0896 C.ar 1 ****1 0.1432 6 C6 1.1541 -1.4147 -0.1151 C.ar 1 ****1 -0.0180 7 N1 -1.1757 1.4782 0.2713 N.am 1 ****1 -0.2337 8 C7 -2.4023 0.8179 0.0841 C.2 1 ****1 0.2647 9 C8 -2.2863 -0.7121 0.1498 C.3 1 ****1 0.1736 10 O1 -1.1493 -1.2412 -0.5230 O.3 1 ****1 -0.4780 11 O2 -3.4921 1.3743 -0.0613 O.2 1 ****1 -0.2708 12 C9 -1.1216 2.9091 0.2843 C.ar 1 ****1 0.0417 13 C10 -2.0857 3.6505 0.9874 C.ar 1 ****1 -0.0372 14 C11 -2.0563 5.0484 0.9903 C.ar 1 ****1 -0.0247 15 C12 -1.0706 5.7148 0.2762 C.ar 1 ****1 0.1235 16 C13 -0.1186 5.0105 -0.4475 C.ar 1 ****1 -0.0247 17 C14 -0.1482 3.6128 -0.4490 C.ar 1 ****1 -0.0372 18 F1 -1.0429 7.0536 0.2770 F 1 ****1 -0.2055 19 C15 -3.5178 -1.3832 -0.4485 C.3 1 ****1 -0.0190 20 H 3.2156 -1.4624 0.3242 H 1 ****1 0.0619 21 H 3.2852 0.8003 1.1937 H 1 ****1 0.0618 22 H 1.2845 2.1658 1.2013 H 1 ****1 0.0637 23 H 1.1158 -2.3816 -0.4739 H 1 ****1 0.0655 24 H -2.1893 -0.9241 1.1941 H 1 ****1 0.0829 25 H -2.8263 3.1563 1.5092 H 1 ****1 0.0637 26 H -2.7634 5.5814 1.5204 H 1 ****1 0.0647 27 H 0.6064 5.5153 -0.9810 H 1 ****1 0.0647 28 H 0.5537 3.0897 -0.9956 H 1 ****1 0.0637 29 H -3.5808 -1.1489 -1.4907 H 1 ****1 0.0270 30 H -4.3953 -1.0283 0.0505 H 1 ****1 0.0270 31 H -3.4416 -2.4433 -0.3253 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 19 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 13 25 1 28 14 26 1 29 16 27 1 30 17 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @MOLECULE DC-LH-0000989 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4923 -1.3489 0.0435 C.ar 1 ****1 -0.0582 2 C2 2.6717 -0.0893 0.6067 C.ar 1 ****1 -0.0598 3 C3 1.5852 0.7787 0.7388 C.ar 1 ****1 -0.0364 4 C4 0.3062 0.4066 0.2924 C.ar 1 ****1 0.0830 5 C5 0.1321 -0.8950 -0.1971 C.ar 1 ****1 0.1428 6 C6 1.2198 -1.7560 -0.3505 C.ar 1 ****1 -0.0181 7 N1 -0.8165 1.2888 0.3311 N.am 1 ****1 -0.2340 8 C7 -2.1024 0.7803 0.1253 C.2 1 ****1 0.2619 9 C8 -2.1502 -0.7434 0.0837 C.3 1 ****1 0.1661 10 O1 -1.0829 -1.3851 -0.5948 O.3 1 ****1 -0.4809 11 O2 -3.1314 1.4504 0.0303 O.2 1 ****1 -0.2712 12 C9 -0.6015 2.6939 0.4217 C.ar 1 ****1 0.0416 13 C10 -1.3225 3.4642 1.3393 C.ar 1 ****1 -0.0391 14 C11 -1.0789 4.8371 1.4533 C.ar 1 ****1 -0.0460 15 C12 -0.1284 5.4656 0.6398 C.ar 1 ****1 0.0591 16 C13 0.5742 4.7067 -0.3024 C.ar 1 ****1 -0.0460 17 C14 0.3305 3.3324 -0.4134 C.ar 1 ****1 -0.0391 18 C15 0.1930 6.9206 0.7715 C.2 1 ****1 0.3389 19 O3 -0.5380 7.4362 1.7995 O.3 1 ****1 -0.4645 20 O4 1.0261 7.5077 0.1069 O.2 1 ****1 -0.2450 21 C16 -0.1873 8.7626 2.1860 C.3 1 ****1 0.0820 22 H 3.2995 -1.9796 -0.0820 H 1 ****1 0.0619 23 H 3.6079 0.2039 0.9269 H 1 ****1 0.0618 24 H 1.7239 1.7059 1.1703 H 1 ****1 0.0637 25 H 1.0812 -2.6947 -0.7561 H 1 ****1 0.0655 26 H -3.0619 -1.0284 -0.3986 H 1 ****1 0.0795 27 H -2.0733 -1.0602 1.1028 H 1 ****1 0.0795 28 H -2.0374 3.0180 1.9350 H 1 ****1 0.0636 29 H -1.6059 5.3930 2.1449 H 1 ****1 0.0626 30 H 1.2709 5.1591 -0.9147 H 1 ****1 0.0626 31 H 0.8430 2.7805 -1.1189 H 1 ****1 0.0636 32 H -0.8136 9.0759 2.9950 H 1 ****1 0.0661 33 H -0.3208 9.4234 1.3550 H 1 ****1 0.0661 34 H 0.8360 8.7844 2.4981 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 1 22 18 20 2 23 19 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 21 32 1 35 21 33 1 36 21 34 1 @MOLECULE DC-LH-0000990 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3712 -1.3569 -0.2762 C.ar 1 ****1 -0.0582 2 C2 2.7052 -0.1102 0.2456 C.ar 1 ****1 -0.0598 3 C3 1.7093 0.8440 0.4787 C.ar 1 ****1 -0.0364 4 C4 0.3624 0.5616 0.1984 C.ar 1 ****1 0.0830 5 C5 0.0418 -0.7199 -0.2715 C.ar 1 ****1 0.1428 6 C6 1.0380 -1.6611 -0.5384 C.ar 1 ****1 -0.0181 7 N1 -0.6890 1.5001 0.4187 N.am 1 ****1 -0.2340 8 C7 -2.0178 1.0709 0.4209 C.2 1 ****1 0.2619 9 C8 -2.1792 -0.4373 0.2810 C.3 1 ****1 0.1661 10 O1 -1.2414 -1.1167 -0.5351 O.3 1 ****1 -0.4809 11 O2 -3.0024 1.7969 0.5684 O.2 1 ****1 -0.2712 12 C9 -0.3920 2.8858 0.5385 C.ar 1 ****1 0.0416 13 C10 0.3567 3.5441 -0.4495 C.ar 1 ****1 -0.0393 14 C11 0.5901 4.9198 -0.3632 C.ar 1 ****1 -0.0511 15 C12 0.0807 5.6525 0.7148 C.ar 1 ****1 -0.0026 16 C13 -0.6601 5.0012 1.7072 C.ar 1 ****1 -0.0511 17 C14 -0.9074 3.6280 1.6090 C.ar 1 ****1 -0.0393 18 C15 0.3357 7.1103 0.7584 C.2 1 ****1 0.0717 19 O3 -0.4646 7.7509 1.6267 O.co2 1 ****1 -0.5446 20 O4 1.1426 7.7139 0.0719 O.co2 1 ****1 -0.5446 21 H 3.1088 -2.0528 -0.4680 H 1 ****1 0.0619 22 H 3.6900 0.1105 0.4611 H 1 ****1 0.0618 23 H 1.9675 1.7669 0.8614 H 1 ****1 0.0637 24 H 0.7862 -2.5822 -0.9299 H 1 ****1 0.0655 25 H -3.1518 -0.6204 -0.1258 H 1 ****1 0.0795 26 H -2.0186 -0.8240 1.2656 H 1 ****1 0.0795 27 H 0.7377 3.0088 -1.2453 H 1 ****1 0.0636 28 H 1.1390 5.3960 -1.0959 H 1 ****1 0.0625 29 H -1.0244 5.5344 2.5121 H 1 ****1 0.0625 30 H -1.4745 3.1575 2.3315 H 1 ****1 0.0636 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 ar 22 18 20 ar 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 9 25 1 28 9 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 17 30 1 @MOLECULE DC-LH-0000991 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4246 -1.5651 -0.1537 C.ar 1 ****1 -0.0582 2 C2 2.7701 -0.3605 0.4499 C.ar 1 ****1 -0.0598 3 C3 1.7973 0.6210 0.6662 C.ar 1 ****1 -0.0364 4 C4 0.4628 0.4174 0.2752 C.ar 1 ****1 0.0830 5 C5 0.1291 -0.8205 -0.2928 C.ar 1 ****1 0.1428 6 C6 1.1032 -1.7946 -0.5268 C.ar 1 ****1 -0.0181 7 N1 -0.5652 1.3891 0.4710 N.am 1 ****1 -0.2340 8 C7 -1.9050 1.0320 0.3161 C.2 1 ****1 0.2619 9 C8 -2.1269 -0.4506 0.0473 C.3 1 ****1 0.1661 10 O1 -1.1394 -1.1463 -0.6892 O.3 1 ****1 -0.4809 11 O2 -2.8634 1.7986 0.4326 O.2 1 ****1 -0.2712 12 C9 -0.2235 2.7252 0.8166 C.ar 1 ****1 0.0416 13 C10 0.6624 3.4693 0.0251 C.ar 1 ****1 -0.0392 14 C11 0.9884 4.7834 0.3732 C.ar 1 ****1 -0.0479 15 C12 0.4314 5.3716 1.5153 C.ar 1 ****1 0.0366 16 C13 -0.4544 4.6331 2.3080 C.ar 1 ****1 -0.0479 17 C14 -0.7946 3.3250 1.9467 C.ar 1 ****1 -0.0392 18 C15 0.8271 6.7664 1.8510 C.2 1 ****1 0.2415 19 N2 -0.0042 7.4808 2.6697 N.am 1 ****1 -0.3253 20 O3 1.8408 7.2727 1.3935 O.2 1 ****1 -0.2704 21 H 3.1442 -2.2850 -0.3241 H 1 ****1 0.0619 22 H 3.7462 -0.1906 0.7388 H 1 ****1 0.0618 23 H 2.0637 1.5088 1.1200 H 1 ****1 0.0637 24 H 0.8426 -2.6859 -0.9771 H 1 ****1 0.0655 25 H -3.0480 -0.5425 -0.4894 H 1 ****1 0.0795 26 H -2.1071 -0.9041 1.0162 H 1 ****1 0.0795 27 H 1.0764 3.0446 -0.8194 H 1 ****1 0.0636 28 H 1.6430 5.3228 -0.2147 H 1 ****1 0.0626 29 H -0.8570 5.0538 3.1599 H 1 ****1 0.0626 30 H -1.4727 2.7969 2.5180 H 1 ****1 0.0636 31 H -0.8180 7.0614 3.0319 H 1 ****1 0.1453 32 H 0.2113 8.4142 2.8967 H 1 ****1 0.1453 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 9 25 1 28 9 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 19 31 1 34 19 32 1 @MOLECULE DC-LH-0000992 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3925 -0.8882 0.3481 C.ar 1 ****1 -0.0582 2 C2 2.3966 0.3932 0.8906 C.ar 1 ****1 -0.0598 3 C3 1.2417 1.1821 0.8411 C.ar 1 ****1 -0.0364 4 C4 0.0660 0.7077 0.2364 C.ar 1 ****1 0.0830 5 C5 0.0674 -0.6116 -0.2411 C.ar 1 ****1 0.1428 6 C6 1.2250 -1.3926 -0.2167 C.ar 1 ****1 -0.0181 7 N1 -1.1342 1.4825 0.1337 N.am 1 ****1 -0.2340 8 C7 -2.3427 0.8329 -0.1520 C.2 1 ****1 0.2619 9 C8 -2.2294 -0.6844 -0.2252 C.3 1 ****1 0.1661 10 O1 -1.0386 -1.2042 -0.7881 O.3 1 ****1 -0.4809 11 O2 -3.4375 1.3798 -0.2975 O.2 1 ****1 -0.2712 12 C9 -1.0872 2.9098 0.2323 C.ar 1 ****1 0.0416 13 C10 -2.0936 3.6122 0.9120 C.ar 1 ****1 -0.0387 14 C11 -2.0737 5.0101 0.9900 C.ar 1 ****1 -0.0426 15 C12 -1.0512 5.7333 0.3733 C.ar 1 ****1 0.0519 16 C13 -0.0536 5.0515 -0.3266 C.ar 1 ****1 -0.0426 17 C14 -0.0767 3.6535 -0.4010 C.ar 1 ****1 -0.0387 18 C15 -1.0301 7.1647 0.4494 C.1 1 ****1 0.0992 19 N2 -1.0059 8.3233 0.5135 N.1 1 ****1 -0.1909 20 H 3.2505 -1.4613 0.3646 H 1 ****1 0.0619 21 H 3.2538 0.7629 1.3306 H 1 ****1 0.0618 22 H 1.2541 2.1272 1.2554 H 1 ****1 0.0637 23 H 1.2145 -2.3436 -0.6173 H 1 ****1 0.0655 24 H -3.0494 -1.0434 -0.8114 H 1 ****1 0.0795 25 H -2.2296 -1.0169 0.7918 H 1 ****1 0.0795 26 H -2.8614 3.0898 1.3621 H 1 ****1 0.0637 27 H -2.8172 5.5073 1.5048 H 1 ****1 0.0631 28 H 0.7024 5.5793 -0.7902 H 1 ****1 0.0631 29 H 0.6604 3.1611 -0.9294 H 1 ****1 0.0637 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 3 22 1 20 1 23 2 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 9 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 @MOLECULE DC-LH-0000993 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3594 -0.9056 0.3321 C.ar 1 ****1 -0.0582 2 C2 2.4086 0.3978 0.8185 C.ar 1 ****1 -0.0598 3 C3 1.2569 1.1929 0.8197 C.ar 1 ****1 -0.0364 4 C4 0.0392 0.7015 0.3227 C.ar 1 ****1 0.0830 5 C5 0.0002 -0.6373 -0.0958 C.ar 1 ****1 0.1432 6 C6 1.1519 -1.4257 -0.1241 C.ar 1 ****1 -0.0180 7 N1 -1.1622 1.4790 0.2663 N.am 1 ****1 -0.2337 8 C7 -2.3924 0.8242 0.0816 C.2 1 ****1 0.2647 9 C8 -2.2840 -0.7061 0.1506 C.3 1 ****1 0.1736 10 O1 -1.1517 -1.2408 -0.5259 O.3 1 ****1 -0.4780 11 O2 -3.4790 1.3868 -0.0644 O.2 1 ****1 -0.2708 12 C9 -1.1017 2.9095 0.2748 C.ar 1 ****1 0.0416 13 C10 -2.0625 3.6579 0.9715 C.ar 1 ****1 -0.0387 14 C11 -2.0315 5.0578 0.9679 C.ar 1 ****1 -0.0426 15 C12 -1.0437 5.7362 0.2517 C.ar 1 ****1 0.0519 16 C13 -0.0930 5.0073 -0.4659 C.ar 1 ****1 -0.0426 17 C14 -0.1272 3.6075 -0.4587 C.ar 1 ****1 -0.0387 18 C15 -3.5209 -1.3728 -0.4415 C.3 1 ****1 -0.0190 19 C16 -1.0107 7.1693 0.2449 C.1 1 ****1 0.0992 20 N2 -0.9765 8.3294 0.2419 N.1 1 ****1 -0.1909 21 H 3.2143 -1.4833 0.3099 H 1 ****1 0.0619 22 H 3.2971 0.7789 1.1793 H 1 ****1 0.0618 23 H 1.3033 2.1545 1.1914 H 1 ****1 0.0637 24 H 1.1080 -2.3924 -0.4825 H 1 ****1 0.0655 25 H -2.1849 -0.9172 1.1949 H 1 ****1 0.0829 26 H -2.8046 3.1683 1.4955 H 1 ****1 0.0637 27 H -2.7408 5.5896 1.4961 H 1 ****1 0.0631 28 H 0.6367 5.5016 -1.0028 H 1 ****1 0.0631 29 H 0.5746 3.0798 -1.0008 H 1 ****1 0.0637 30 H -3.5869 -1.1402 -1.4838 H 1 ****1 0.0270 31 H -4.3947 -1.0129 0.0603 H 1 ****1 0.0270 32 H -3.4490 -2.4330 -0.3165 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 18 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 12 ar 22 19 20 3 23 1 21 1 24 2 22 1 25 3 23 1 26 6 24 1 27 9 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 18 32 1 @MOLECULE DC-LH-0000994 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4381 -0.7649 -0.0899 C.ar 1 ****1 -0.0553 2 C2 2.4816 0.5207 0.4549 C.ar 1 ****1 -0.0485 3 C3 1.2978 1.2740 0.5334 C.ar 1 ****1 -0.0334 4 C4 0.0692 0.7585 0.0856 C.ar 1 ****1 0.0832 5 C5 0.0483 -0.5650 -0.3762 C.ar 1 ****1 0.1428 6 C6 1.2224 -1.3093 -0.4965 C.ar 1 ****1 -0.0178 7 N1 -1.1563 1.4991 0.1255 N.am 1 ****1 -0.2340 8 C7 -2.3719 0.8128 0.0023 C.2 1 ****1 0.2619 9 C8 -2.2244 -0.7017 -0.0674 C.3 1 ****1 0.1661 10 O1 -1.1000 -1.1956 -0.7724 O.3 1 ****1 -0.4809 11 O2 -3.4917 1.3274 -0.0101 O.2 1 ****1 -0.2712 12 C9 -1.1381 2.9286 0.1973 C.ar 1 ****1 0.0416 13 C10 -2.0703 3.6159 0.9889 C.ar 1 ****1 -0.0387 14 C11 -2.0803 5.0150 1.0443 C.ar 1 ****1 -0.0426 15 C12 -1.1645 5.7540 0.2932 C.ar 1 ****1 0.0519 16 C13 -0.2443 5.0867 -0.5179 C.ar 1 ****1 -0.0426 17 C14 -0.2370 3.6875 -0.5692 C.ar 1 ****1 -0.0387 18 C15 3.7850 1.1161 0.9020 C.3 1 ****1 -0.0396 19 C16 -1.1742 7.1866 0.3463 C.1 1 ****1 0.0992 20 N2 -1.1745 8.3463 0.3910 N.1 1 ****1 -0.1909 21 H 3.3074 -1.3116 -0.1912 H 1 ****1 0.0621 22 H 1.3313 2.2267 0.9286 H 1 ****1 0.0640 23 H 1.1900 -2.2640 -0.8871 H 1 ****1 0.0655 24 H -3.1015 -1.0923 -0.5397 H 1 ****1 0.0795 25 H -2.0856 -1.0194 0.9449 H 1 ****1 0.0795 26 H -2.7602 3.0813 1.5397 H 1 ****1 0.0637 27 H -2.7666 5.5013 1.6421 H 1 ****1 0.0631 28 H 0.4320 5.6260 -1.0808 H 1 ****1 0.0631 29 H 0.4411 3.2055 -1.1798 H 1 ****1 0.0637 30 H 4.5687 0.3999 0.7686 H 1 ****1 0.0278 31 H 3.7188 1.3839 1.9358 H 1 ****1 0.0278 32 H 3.9966 1.9889 0.3203 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 19 1 20 16 17 ar 21 17 12 ar 22 19 20 3 23 1 21 1 24 3 22 1 25 6 23 1 26 9 24 1 27 9 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 18 32 1 @MOLECULE DC-LH-0000995 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3723 -0.8454 -0.2144 C.ar 1 ****1 -0.0553 2 C2 2.4853 0.5426 -0.1449 C.ar 1 ****1 -0.0485 3 C3 1.3225 1.3212 -0.0004 C.ar 1 ****1 -0.0334 4 C4 0.0481 0.7384 0.1302 C.ar 1 ****1 0.0832 5 C5 -0.0282 -0.6594 0.0308 C.ar 1 ****1 0.1432 6 C6 1.1177 -1.4419 -0.1401 C.ar 1 ****1 -0.0178 7 N1 -1.1646 1.4950 0.2398 N.am 1 ****1 -0.2337 8 C7 -2.4002 0.8340 0.2776 C.2 1 ****1 0.2647 9 C8 -2.2801 -0.6612 0.6009 C.3 1 ****1 0.1736 10 O1 -1.2030 -1.3594 0.0059 O.3 1 ****1 -0.4780 11 O2 -3.4984 1.3912 0.2191 O.2 1 ****1 -0.2708 12 C9 -1.1307 2.9199 0.2848 C.ar 1 ****1 0.0416 13 C10 -1.9166 3.6758 -0.5961 C.ar 1 ****1 -0.0387 14 C11 -1.9199 5.0735 -0.5341 C.ar 1 ****1 -0.0426 15 C12 -1.1500 5.7348 0.4258 C.ar 1 ****1 0.0519 16 C13 -0.3844 4.9911 1.3283 C.ar 1 ****1 -0.0426 17 C14 -0.3822 3.5933 1.2629 C.ar 1 ****1 -0.0387 18 C15 3.8218 1.2112 -0.2875 C.3 1 ****1 -0.0396 19 C16 -3.5589 -1.4011 0.2197 C.3 1 ****1 -0.0190 20 C17 -1.1529 7.1671 0.4920 C.1 1 ****1 0.0992 21 N2 -1.1473 8.3262 0.5463 N.1 1 ****1 -0.1909 22 H 3.2170 -1.4286 -0.3207 H 1 ****1 0.0621 23 H 1.4064 2.3498 0.0103 H 1 ****1 0.0640 24 H 1.0324 -2.4679 -0.2116 H 1 ****1 0.0655 25 H -2.0947 -0.6564 1.6547 H 1 ****1 0.0829 26 H -2.4999 3.1954 -1.2989 H 1 ****1 0.0637 27 H -2.4922 5.6171 -1.1989 H 1 ****1 0.0631 28 H 0.1806 5.4739 2.0444 H 1 ****1 0.0631 29 H 0.1757 3.0515 1.9413 H 1 ****1 0.0637 30 H 4.5843 0.4670 -0.3858 H 1 ****1 0.0278 31 H 4.0160 1.8085 0.5788 H 1 ****1 0.0278 32 H 3.8178 1.8348 -1.1570 H 1 ****1 0.0278 33 H -3.6861 -1.3697 -0.8422 H 1 ****1 0.0270 34 H -4.3965 -0.9331 0.6933 H 1 ****1 0.0270 35 H -3.4909 -2.4196 0.5408 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 2 18 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 19 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 20 1 21 16 17 ar 22 17 12 ar 23 20 21 3 24 1 22 1 25 3 23 1 26 6 24 1 27 9 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 18 32 1 35 19 33 1 36 19 34 1 37 19 35 1 @MOLECULE DC-LH-0000996 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6896 -0.4104 0.8840 C.ar 1 ****1 -0.0582 2 C2 2.2560 0.6964 1.6061 C.ar 1 ****1 -0.0598 3 C3 1.0529 1.3239 1.2704 C.ar 1 ****1 -0.0364 4 C4 0.2661 0.8584 0.2025 C.ar 1 ****1 0.0830 5 C5 0.7000 -0.2833 -0.4842 C.ar 1 ****1 0.1428 6 C6 1.9122 -0.8992 -0.1630 C.ar 1 ****1 -0.0181 7 N1 -0.9670 1.4667 -0.1756 N.am 1 ****1 -0.2340 8 C7 -1.8414 0.8066 -1.0382 C.2 1 ****1 0.2619 9 C8 -1.3813 -0.5863 -1.4496 C.3 1 ****1 0.1661 10 O1 0.0083 -0.8418 -1.5238 O.3 1 ****1 -0.4809 11 O2 -2.9268 1.2468 -1.4232 O.2 1 ****1 -0.2712 12 C9 -1.3032 2.7509 0.3295 C.ar 1 ****1 0.0416 13 C10 -2.5181 2.9411 0.9980 C.ar 1 ****1 -0.0392 14 C11 -2.8545 4.1962 1.5091 C.ar 1 ****1 -0.0479 15 C12 -1.9972 5.2867 1.3166 C.ar 1 ****1 0.0368 16 C13 -0.7847 5.1048 0.6425 C.ar 1 ****1 -0.0479 17 C14 -0.4408 3.8431 0.1490 C.ar 1 ****1 -0.0392 18 C15 -2.3351 6.6402 1.8370 C.2 1 ****1 0.2438 19 N2 -3.6825 6.9238 1.9349 N.am 1 ****1 -0.3144 20 O3 -1.4486 7.4311 2.1272 O.2 1 ****1 -0.2702 21 C16 -4.1386 8.2110 2.3906 C.3 1 ****1 0.0004 22 H 3.5835 -0.8674 1.1230 H 1 ****1 0.0619 23 H 2.8229 1.0546 2.3905 H 1 ****1 0.0618 24 H 0.7373 2.1417 1.8151 H 1 ****1 0.0637 25 H 2.2323 -1.7183 -0.7030 H 1 ****1 0.0655 26 H -1.7909 -0.7812 -2.4187 H 1 ****1 0.0795 27 H -1.7233 -1.2203 -0.6584 H 1 ****1 0.0795 28 H -3.1692 2.1488 1.1138 H 1 ****1 0.0636 29 H -3.7368 4.3206 2.0299 H 1 ****1 0.0626 30 H -0.1439 5.9027 0.5095 H 1 ****1 0.0626 31 H 0.4527 3.7140 -0.3511 H 1 ****1 0.0636 32 H -4.3418 6.2351 1.6892 H 1 ****1 0.1487 33 H -3.2948 8.8305 2.6121 H 1 ****1 0.0426 34 H -4.7317 8.0875 3.2726 H 1 ****1 0.0426 35 H -4.7283 8.6717 1.6258 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 19 32 1 35 21 33 1 36 21 34 1 37 21 35 1 @MOLECULE DC-LH-0000997 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7046 -0.5626 -0.7941 C.ar 1 ****1 -0.0582 2 C2 2.5107 0.6618 -0.1618 C.ar 1 ****1 -0.0598 3 C3 1.2158 1.1111 0.1136 C.ar 1 ****1 -0.0364 4 C4 0.0944 0.3462 -0.2482 C.ar 1 ****1 0.0830 5 C5 0.3150 -0.9182 -0.8121 C.ar 1 ****1 0.1428 6 C6 1.6059 -1.3564 -1.1146 C.ar 1 ****1 -0.0181 7 N1 -1.2487 0.7830 -0.0370 N.am 1 ****1 -0.2340 8 C7 -2.2990 -0.1323 -0.1272 C.2 1 ****1 0.2619 9 C8 -1.8404 -1.5727 -0.3182 C.3 1 ****1 0.1661 10 O1 -0.7015 -1.7760 -1.1373 O.3 1 ****1 -0.4809 11 O2 -3.4960 0.1399 -0.0135 O.2 1 ****1 -0.2712 12 C9 -1.5146 2.1591 0.2062 C.ar 1 ****1 0.0416 13 C10 -2.2901 2.5372 1.3052 C.ar 1 ****1 -0.0392 14 C11 -2.4885 3.8906 1.6049 C.ar 1 ****1 -0.0479 15 C12 -2.0047 4.8927 0.7613 C.ar 1 ****1 0.0370 16 C13 -1.2532 4.5097 -0.3626 C.ar 1 ****1 -0.0479 17 C14 -1.0046 3.1580 -0.6337 C.ar 1 ****1 -0.0392 18 C15 -2.1386 6.3577 1.0438 C.2 1 ****1 0.2461 19 N2 -3.2548 6.8816 1.7118 N.am 1 ****1 -0.3036 20 O3 -1.2185 7.0756 0.6598 O.2 1 ****1 -0.2700 21 C16 -3.2794 8.3110 1.9852 C.3 1 ****1 0.0031 22 C17 -4.4953 6.1744 1.9898 C.3 1 ****1 0.0031 23 H 3.6587 -0.8812 -1.0247 H 1 ****1 0.0619 24 H 3.3238 1.2389 0.1042 H 1 ****1 0.0618 25 H 1.0819 2.0171 0.5892 H 1 ****1 0.0637 26 H 1.7459 -2.2689 -1.5759 H 1 ****1 0.0655 27 H -2.6531 -2.1166 -0.7524 H 1 ****1 0.0795 28 H -1.5486 -1.9058 0.6559 H 1 ****1 0.0795 29 H -2.7204 1.8128 1.9012 H 1 ****1 0.0636 30 H -3.0001 4.1514 2.4623 H 1 ****1 0.0626 31 H -0.8797 5.2334 -0.9964 H 1 ****1 0.0626 32 H -0.4417 2.8960 -1.4580 H 1 ****1 0.0636 33 H -2.3260 8.7358 1.7495 H 1 ****1 0.0428 34 H -3.4956 8.4724 3.0206 H 1 ****1 0.0428 35 H -4.0348 8.7757 1.3865 H 1 ****1 0.0428 36 H -4.3742 5.1370 1.7573 H 1 ****1 0.0428 37 H -5.2816 6.5847 1.3912 H 1 ****1 0.0428 38 H -4.7424 6.2814 3.0254 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 19 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 21 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 @MOLECULE DC-LH-0000998 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8952 -0.3930 0.5703 C.ar 1 ****1 -0.0582 2 C2 2.5364 0.7351 1.3018 C.ar 1 ****1 -0.0598 3 C3 1.2640 1.2943 1.1492 C.ar 1 ****1 -0.0364 4 C4 0.3323 0.7361 0.2576 C.ar 1 ****1 0.0830 5 C5 0.6918 -0.4375 -0.4195 C.ar 1 ****1 0.1428 6 C6 1.9717 -0.9804 -0.2908 C.ar 1 ****1 -0.0181 7 N1 -0.9654 1.2903 0.0388 N.am 1 ****1 -0.2340 8 C7 -1.9348 0.5459 -0.6378 C.2 1 ****1 0.2619 9 C8 -1.5128 -0.8886 -0.9248 C.3 1 ****1 0.1661 10 O1 -0.1544 -1.0969 -1.2701 O.3 1 ****1 -0.4809 11 O2 -3.0583 0.9462 -0.9463 O.2 1 ****1 -0.2712 12 C9 -1.2320 2.6381 0.4073 C.ar 1 ****1 0.0416 13 C10 -2.3878 2.9573 1.1309 C.ar 1 ****1 -0.0392 14 C11 -2.6554 4.2812 1.4940 C.ar 1 ****1 -0.0479 15 C12 -1.7798 5.3055 1.1116 C.ar 1 ****1 0.0368 16 C13 -0.6491 4.9984 0.3487 C.ar 1 ****1 -0.0479 17 C14 -0.3739 3.6731 0.0051 C.ar 1 ****1 -0.0392 18 C15 -2.0332 6.7282 1.4644 C.2 1 ****1 0.2441 19 N2 -2.7390 6.9457 2.6257 N.am 1 ****1 -0.3116 20 O3 -1.5958 7.6300 0.7522 O.2 1 ****1 -0.2702 21 C16 -2.9891 8.2812 3.1225 C.3 1 ****1 0.0091 22 C17 -4.1646 8.2724 4.0796 C.3 1 ****1 -0.0495 23 H 3.8418 -0.7927 0.6655 H 1 ****1 0.0619 24 H 3.2105 1.1596 1.9579 H 1 ****1 0.0618 25 H 1.0055 2.1285 1.6991 H 1 ****1 0.0637 26 H 2.2336 -1.8178 -0.8342 H 1 ****1 0.0655 27 H -2.1117 -1.2463 -1.7361 H 1 ****1 0.0795 28 H -1.6509 -1.4116 -0.0016 H 1 ****1 0.0795 29 H -3.0472 2.2098 1.3982 H 1 ****1 0.0636 30 H -3.4993 4.5037 2.0447 H 1 ****1 0.0626 31 H -0.0165 5.7526 0.0390 H 1 ****1 0.0626 32 H 0.4680 3.4530 -0.5496 H 1 ****1 0.0636 33 H -3.0822 6.1735 3.1308 H 1 ****1 0.1490 34 H -3.2083 8.9291 2.2996 H 1 ****1 0.0459 35 H -2.1200 8.6295 3.6403 H 1 ****1 0.0459 36 H -5.0381 7.9249 3.5685 H 1 ****1 0.0245 37 H -4.3352 9.2638 4.4441 H 1 ****1 0.0245 38 H -3.9501 7.6221 4.9018 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 19 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 @MOLECULE DC-LH-0000999 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.0578 -0.3046 -0.3352 C.ar 1 ****1 -0.0582 2 C2 2.7849 0.6944 0.5960 C.ar 1 ****1 -0.0598 3 C3 1.4930 1.2131 0.7073 C.ar 1 ****1 -0.0364 4 C4 0.4584 0.7345 -0.1107 C.ar 1 ****1 0.0830 5 C5 0.7311 -0.3377 -0.9698 C.ar 1 ****1 0.1428 6 C6 2.0296 -0.8238 -1.1191 C.ar 1 ****1 -0.0181 7 N1 -0.8628 1.2748 -0.0818 N.am 1 ****1 -0.2340 8 C7 -1.9209 0.5513 -0.6487 C.2 1 ****1 0.2619 9 C8 -1.5005 -0.8537 -1.0865 C.3 1 ****1 0.1661 10 O1 -0.2381 -0.9398 -1.7287 O.3 1 ****1 -0.4809 11 O2 -3.0755 0.9337 -0.7656 O.2 1 ****1 -0.2712 12 C9 -1.0573 2.6172 0.3576 C.ar 1 ****1 0.0416 13 C10 -2.0940 2.9265 1.2389 C.ar 1 ****1 -0.0392 14 C11 -2.2757 4.2415 1.6884 C.ar 1 ****1 -0.0479 15 C12 -1.5325 5.2983 1.1561 C.ar 1 ****1 0.0370 16 C13 -0.4725 4.9859 0.2921 C.ar 1 ****1 -0.0479 17 C14 -0.2302 3.6584 -0.0908 C.ar 1 ****1 -0.0392 18 C15 -1.8025 6.7448 1.4581 C.2 1 ****1 0.2466 19 N2 -3.1117 7.2362 1.6425 N.am 1 ****1 -0.2981 20 O3 -0.8238 7.4897 1.4929 O.2 1 ****1 -0.2700 21 C16 -3.2670 8.6727 1.9152 C.3 1 ****1 0.0121 22 C17 -3.4675 9.4941 0.6487 C.3 1 ****1 -0.0493 23 C18 -4.3611 6.4938 1.4492 C.3 1 ****1 0.0121 24 C19 -4.5502 5.9338 0.0499 C.3 1 ****1 -0.0493 25 H 4.0205 -0.6599 -0.4446 H 1 ****1 0.0619 26 H 3.5380 1.0516 1.2044 H 1 ****1 0.0618 27 H 1.2977 1.9551 1.3974 H 1 ****1 0.0637 28 H 2.2284 -1.5659 -1.8082 H 1 ****1 0.0655 29 H -2.2413 -1.2237 -1.7641 H 1 ****1 0.0795 30 H -1.4136 -1.4284 -0.1881 H 1 ****1 0.0795 31 H -2.7313 2.1818 1.5620 H 1 ****1 0.0636 32 H -2.9714 4.4329 2.4263 H 1 ****1 0.0626 33 H 0.1349 5.7399 -0.0652 H 1 ****1 0.0626 34 H 0.5669 3.4446 -0.7105 H 1 ****1 0.0636 35 H -2.3880 9.0231 2.4146 H 1 ****1 0.0462 36 H -4.1413 8.7937 2.5200 H 1 ****1 0.0462 37 H -2.6079 9.3948 0.0194 H 1 ****1 0.0245 38 H -3.6022 10.5233 0.9087 H 1 ****1 0.0245 39 H -4.3333 9.1415 0.1282 H 1 ****1 0.0245 40 H -5.1775 7.1529 1.6586 H 1 ****1 0.0462 41 H -4.3217 5.6537 2.1107 H 1 ****1 0.0462 42 H -4.5960 6.7390 -0.6533 H 1 ****1 0.0245 43 H -5.4607 5.3733 0.0101 H 1 ****1 0.0245 44 H -3.7270 5.2948 -0.1928 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 19 23 1 25 21 22 1 26 23 24 1 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 9 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @MOLECULE DC-LH-0001000 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1671 0.1593 -1.8779 C.ar 1 ****1 -0.0582 2 C2 3.1489 1.0419 -0.8017 C.ar 1 ****1 -0.0598 3 C3 1.9543 1.2869 -0.1234 C.ar 1 ****1 -0.0364 4 C4 0.7629 0.6516 -0.5142 C.ar 1 ****1 0.0830 5 C5 0.8157 -0.2894 -1.5485 C.ar 1 ****1 0.1428 6 C6 2.0002 -0.5059 -2.2525 C.ar 1 ****1 -0.0181 7 N1 -0.4902 0.9323 0.1056 N.am 1 ****1 -0.2340 8 C7 -1.5861 0.1000 -0.1369 C.2 1 ****1 0.2619 9 C8 -1.2269 -1.1573 -0.9196 C.3 1 ****1 0.1661 10 O1 -0.2797 -0.9971 -1.9649 O.3 1 ****1 -0.4809 11 O2 -2.7374 0.2989 0.2530 O.2 1 ****1 -0.2712 12 C9 -0.6960 2.2134 0.6886 C.ar 1 ****1 0.0416 13 C10 -1.3531 2.3495 1.9171 C.ar 1 ****1 -0.0392 14 C11 -1.6025 3.6224 2.4472 C.ar 1 ****1 -0.0479 15 C12 -1.2274 4.7668 1.7317 C.ar 1 ****1 0.0368 16 C13 -0.5573 4.6336 0.5129 C.ar 1 ****1 -0.0479 17 C14 -0.2997 3.3664 -0.0060 C.ar 1 ****1 -0.0392 18 C15 -1.5113 6.1481 2.2148 C.2 1 ****1 0.2441 19 N2 -2.6531 6.3075 2.9762 N.am 1 ****1 -0.3114 20 O3 -0.7733 7.0670 1.8963 O.2 1 ****1 -0.2702 21 C16 -3.0883 7.6181 3.4251 C.3 1 ****1 0.0116 22 C17 -4.0284 8.2762 2.4171 C.3 1 ****1 -0.0402 23 C18 -4.5115 9.6416 2.8843 C.3 1 ****1 -0.0639 24 H 4.0435 -0.0027 -2.3981 H 1 ****1 0.0619 25 H 4.0175 1.5144 -0.5059 H 1 ****1 0.0618 26 H 1.9454 1.9417 0.6742 H 1 ****1 0.0637 27 H 2.0130 -1.1589 -3.0515 H 1 ****1 0.0655 28 H -2.1274 -1.5412 -1.3515 H 1 ****1 0.0795 29 H -0.7631 -1.8120 -0.2116 H 1 ****1 0.0795 30 H -1.6551 1.5091 2.4343 H 1 ****1 0.0636 31 H -2.0631 3.7169 3.3658 H 1 ****1 0.0626 32 H -0.2532 5.4740 -0.0030 H 1 ****1 0.0626 33 H 0.1878 3.2749 -0.9109 H 1 ****1 0.0636 34 H -3.1835 5.5147 3.2200 H 1 ****1 0.1490 35 H -2.2294 8.2424 3.5573 H 1 ****1 0.0462 36 H -3.6188 7.4963 4.3463 H 1 ****1 0.0462 37 H -4.8777 7.6414 2.2733 H 1 ****1 0.0278 38 H -3.4857 8.4152 1.5055 H 1 ****1 0.0278 39 H -5.0592 9.5330 3.7970 H 1 ****1 0.0230 40 H -5.1455 10.0705 2.1367 H 1 ****1 0.0230 41 H -3.6694 10.2811 3.0476 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 19 34 1 37 21 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 @MOLECULE DC-LH-0001001 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.5908 -1.0586 -0.9976 C.ar 1 ****1 -0.0582 2 C2 -4.5786 0.3189 -1.1981 C.ar 1 ****1 -0.0598 3 C3 -3.4288 1.0579 -0.9079 C.ar 1 ****1 -0.0364 4 C4 -2.2761 0.4285 -0.4098 C.ar 1 ****1 0.0830 5 C5 -2.2828 -0.9684 -0.2932 C.ar 1 ****1 0.1428 6 C6 -3.4412 -1.7037 -0.5466 C.ar 1 ****1 -0.0181 7 N1 -1.1009 1.1465 -0.0347 N.am 1 ****1 -0.2340 8 C7 0.0891 0.4512 0.1997 C.2 1 ****1 0.2619 9 C8 0.0188 -1.0146 -0.2084 C.3 1 ****1 0.1661 10 O1 -1.1891 -1.6860 0.1136 O.3 1 ****1 -0.4809 11 O2 1.1299 0.9397 0.6425 O.2 1 ****1 -0.2712 12 C9 -1.1927 2.5298 0.2858 C.ar 1 ****1 0.0416 13 C10 -2.1904 2.9985 1.1542 C.ar 1 ****1 -0.0392 14 C11 -2.2661 4.3550 1.4916 C.ar 1 ****1 -0.0479 15 C12 -1.3359 5.2572 0.9623 C.ar 1 ****1 0.0368 16 C13 -0.3485 4.7964 0.0880 C.ar 1 ****1 -0.0479 17 C14 -0.2613 3.4378 -0.2315 C.ar 1 ****1 -0.0392 18 C15 -1.4464 6.6982 1.3466 C.2 1 ****1 0.2443 19 N2 -0.2483 7.3963 1.3184 N.am 1 ****1 -0.3090 20 O3 -2.5189 7.1789 1.6820 O.2 1 ****1 -0.2702 21 C16 -0.1525 8.7788 1.7338 C.3 1 ****1 0.0178 22 C17 0.0714 8.9293 3.2372 C.3 1 ****1 -0.0469 23 C18 1.3654 8.2733 3.7013 C.3 1 ****1 -0.0469 24 H -5.4492 -1.6007 -1.1825 H 1 ****1 0.0619 25 H -5.4193 0.7946 -1.5613 H 1 ****1 0.0618 26 H -3.4264 2.0784 -1.0614 H 1 ****1 0.0637 27 H -3.4464 -2.7252 -0.4001 H 1 ****1 0.0655 28 H 0.8208 -1.5299 0.2775 H 1 ****1 0.0795 29 H 0.0813 -1.0231 -1.2765 H 1 ****1 0.0795 30 H -2.8761 2.3357 1.5485 H 1 ****1 0.0636 31 H -3.0059 4.6890 2.1289 H 1 ****1 0.0626 32 H 0.3216 5.4636 -0.3252 H 1 ****1 0.0626 33 H 0.4930 3.1031 -0.8513 H 1 ****1 0.0636 34 H 0.5637 6.9359 1.0054 H 1 ****1 0.1493 35 H -0.5279 9.3628 0.9196 H 1 ****1 0.0493 36 H 0.4897 8.0252 3.6278 H 1 ****1 0.0247 37 H -0.8632 9.1271 3.7191 H 1 ****1 0.0247 38 H 0.7448 9.7410 3.4180 H 1 ****1 0.0247 39 H 1.1103 7.3191 4.1127 H 1 ****1 0.0247 40 H 1.2431 9.0285 4.4494 H 1 ****1 0.0247 41 H 2.3834 8.2592 3.3720 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 21 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 19 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 @MOLECULE DC-LH-0001002 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1305 -0.3372 0.7338 C.ar 1 ****1 -0.0582 2 C2 2.6780 0.6435 1.6129 C.ar 1 ****1 -0.0598 3 C3 1.3870 1.1625 1.4798 C.ar 1 ****1 -0.0364 4 C4 0.5333 0.7086 0.4620 C.ar 1 ****1 0.0830 5 C5 0.9738 -0.3464 -0.3495 C.ar 1 ****1 0.1428 6 C6 2.2755 -0.8372 -0.2456 C.ar 1 ****1 -0.0181 7 N1 -0.7645 1.2581 0.2349 N.am 1 ****1 -0.2340 8 C7 -1.6709 0.5667 -0.5773 C.2 1 ****1 0.2619 9 C8 -1.1902 -0.8245 -0.9671 C.3 1 ****1 0.1661 10 O1 0.1839 -0.9230 -1.3087 O.3 1 ****1 -0.4809 11 O2 -2.7768 0.9766 -0.9328 O.2 1 ****1 -0.2712 12 C9 -1.0538 2.5917 0.6471 C.ar 1 ****1 0.0416 13 C10 -2.2910 2.8984 1.2259 C.ar 1 ****1 -0.0392 14 C11 -2.6044 4.2126 1.5836 C.ar 1 ****1 -0.0479 15 C12 -1.6975 5.2491 1.3296 C.ar 1 ****1 0.0368 16 C13 -0.4583 4.9536 0.7539 C.ar 1 ****1 -0.0479 17 C14 -0.1414 3.6346 0.4139 C.ar 1 ****1 -0.0392 18 C15 -2.0284 6.6643 1.6523 C.2 1 ****1 0.2441 19 N2 -3.3610 6.9968 1.5755 N.am 1 ****1 -0.3111 20 O3 -1.1350 7.4592 1.9342 O.2 1 ****1 -0.2702 21 C16 -3.8442 8.3328 1.8302 C.3 1 ****1 0.0147 22 C17 -5.0740 8.5672 1.0078 C.3 1 ****1 -0.0254 23 C18 -4.9912 8.5317 -0.4996 C.3 1 ****1 -0.0485 24 C19 -5.2390 9.8344 0.2057 C.3 1 ****1 -0.0485 25 H 4.0966 -0.6924 0.8077 H 1 ****1 0.0619 26 H 3.2968 0.9876 2.3637 H 1 ****1 0.0618 27 H 1.0578 1.8871 2.1368 H 1 ****1 0.0637 28 H 2.6046 -1.5699 -0.8936 H 1 ****1 0.0655 29 H -1.7635 -1.1470 -1.8111 H 1 ****1 0.0795 30 H -1.3211 -1.4347 -0.0980 H 1 ****1 0.0795 31 H -2.9785 2.1465 1.3901 H 1 ****1 0.0636 32 H -3.5080 4.4201 2.0369 H 1 ****1 0.0626 33 H 0.2229 5.7091 0.5798 H 1 ****1 0.0626 34 H 0.7741 3.4246 -0.0137 H 1 ****1 0.0636 35 H -4.0104 6.2962 1.3375 H 1 ****1 0.1490 36 H -3.0914 9.0445 1.5623 H 1 ****1 0.0465 37 H -4.0754 8.4435 2.8691 H 1 ****1 0.0465 38 H -5.6561 8.0660 1.7526 H 1 ****1 0.0316 39 H -5.7740 8.0738 -1.0674 H 1 ****1 0.0269 40 H -4.2709 8.1812 -1.2090 H 1 ****1 0.0269 41 H -6.1982 10.3040 0.1395 H 1 ****1 0.0269 42 H -4.7678 10.7951 0.2055 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 22 1 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 19 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 @MOLECULE DC-LH-0001003 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9394 -0.7806 0.9763 C.ar 1 ****1 -0.0582 2 C2 2.6194 0.3943 1.6494 C.ar 1 ****1 -0.0598 3 C3 1.3614 0.9799 1.4785 C.ar 1 ****1 -0.0364 4 C4 0.4057 0.4048 0.6242 C.ar 1 ****1 0.0830 5 C5 0.7243 -0.8150 0.0110 C.ar 1 ****1 0.1428 6 C6 1.9896 -1.3883 0.1589 C.ar 1 ****1 -0.0181 7 N1 -0.8787 0.9877 0.3895 N.am 1 ****1 -0.2340 8 C7 -1.8860 0.2251 -0.2054 C.2 1 ****1 0.2619 9 C8 -1.4980 -1.2332 -0.4352 C.3 1 ****1 0.1661 10 O1 -0.1514 -1.4935 -0.7931 O.3 1 ****1 -0.4809 11 O2 -3.0139 0.6307 -0.4903 O.2 1 ****1 -0.2712 12 C9 -1.0902 2.3665 0.6833 C.ar 1 ****1 0.0416 13 C10 -2.1973 2.7795 1.4370 C.ar 1 ****1 -0.0392 14 C11 -2.3632 4.1292 1.7876 C.ar 1 ****1 -0.0479 15 C12 -1.4418 5.0888 1.3479 C.ar 1 ****1 0.0368 16 C13 -0.3622 4.6842 0.5540 C.ar 1 ****1 -0.0479 17 C14 -0.1908 3.3387 0.2213 C.ar 1 ****1 -0.0392 18 C15 -1.5218 6.5282 1.7268 C.2 1 ****1 0.2443 19 N2 -2.7746 7.0390 2.0066 N.am 1 ****1 -0.3085 20 O3 -0.4909 7.2018 1.7558 O.2 1 ****1 -0.2702 21 C16 -2.9729 8.4131 2.3603 C.3 1 ****1 0.0235 22 C17 -3.5983 8.7663 3.6812 C.3 1 ****1 -0.0328 23 C18 -4.3490 9.0180 2.4070 C.3 1 ****1 -0.0328 24 H 3.8764 -1.1999 1.0823 H 1 ****1 0.0619 25 H 3.3117 0.8342 2.2756 H 1 ****1 0.0618 26 H 1.1314 1.8476 1.9875 H 1 ****1 0.0637 27 H 2.2206 -2.2628 -0.3380 H 1 ****1 0.0655 28 H -2.1192 -1.6124 -1.2195 H 1 ****1 0.0795 29 H -1.6291 -1.7079 0.5147 H 1 ****1 0.0795 30 H -2.8981 2.0842 1.7376 H 1 ****1 0.0636 31 H -3.1655 4.4149 2.3705 H 1 ****1 0.0626 32 H 0.3126 5.3860 0.2118 H 1 ****1 0.0626 33 H 0.6060 3.0567 -0.3709 H 1 ****1 0.0636 34 H -3.5550 6.4405 1.9615 H 1 ****1 0.1493 35 H -2.0626 8.6588 1.8545 H 1 ****1 0.0498 36 H -3.2184 9.5894 4.2496 H 1 ****1 0.0284 37 H -3.8030 8.2348 4.5870 H 1 ****1 0.0284 38 H -4.5043 10.0206 2.0669 H 1 ****1 0.0284 39 H -5.3104 8.7404 2.0282 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 21 1 27 1 24 1 28 2 25 1 29 3 26 1 30 6 27 1 31 9 28 1 32 9 29 1 33 13 30 1 34 14 31 1 35 16 32 1 36 17 33 1 37 19 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 @MOLECULE DC-LH-0001004 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4489 -0.6392 -2.6569 C.ar 1 ****1 -0.0582 2 C2 2.3968 0.7347 -2.4434 C.ar 1 ****1 -0.0598 3 C3 1.5034 1.2690 -1.5078 C.ar 1 ****1 -0.0364 4 C4 0.6270 0.4397 -0.7892 C.ar 1 ****1 0.0830 5 C5 0.7341 -0.9465 -0.9813 C.ar 1 ****1 0.1428 6 C6 1.6238 -1.4812 -1.9177 C.ar 1 ****1 -0.0181 7 N1 -0.3355 0.9421 0.1387 N.am 1 ****1 -0.2340 8 C7 -1.0258 0.0596 0.9725 C.2 1 ****1 0.2619 9 C8 -0.5191 -1.3761 0.9169 C.3 1 ****1 0.1661 10 O1 -0.0371 -1.8626 -0.3202 O.3 1 ****1 -0.4809 11 O2 -1.9398 0.3720 1.7380 O.2 1 ****1 -0.2712 12 C9 -0.6762 2.3264 0.1477 C.ar 1 ****1 0.0416 13 C10 -1.1000 2.9755 -1.0218 C.ar 1 ****1 -0.0392 14 C11 -1.4944 4.3202 -0.9906 C.ar 1 ****1 -0.0479 15 C12 -1.4772 5.0328 0.2147 C.ar 1 ****1 0.0368 16 C13 -1.0394 4.3954 1.3802 C.ar 1 ****1 -0.0479 17 C14 -0.6550 3.0482 1.3486 C.ar 1 ****1 -0.0392 18 C15 -1.8817 6.4708 0.2964 C.2 1 ****1 0.2443 19 N2 -2.7852 6.9018 -0.6585 N.am 1 ****1 -0.3085 20 O3 -1.4291 7.1888 1.1742 O.2 1 ****1 -0.2702 21 C16 -3.2719 8.2734 -0.6837 C.3 1 ****1 0.0234 22 C17 -4.4644 8.4963 0.2597 C.3 1 ****1 -0.0345 23 C18 -5.6703 8.6855 -0.6523 C.3 1 ****1 -0.0513 24 C19 -5.0839 9.3822 -1.8673 C.3 1 ****1 -0.0513 25 C20 -3.7708 8.6472 -2.0877 C.3 1 ****1 -0.0345 26 H 3.0954 -1.0314 -3.3592 H 1 ****1 0.0619 27 H 3.0190 1.3620 -2.9768 H 1 ****1 0.0618 28 H 1.4886 2.2877 -1.3435 H 1 ****1 0.0637 29 H 1.6687 -2.5022 -2.0610 H 1 ****1 0.0655 30 H -1.3275 -2.0106 1.2151 H 1 ****1 0.0795 31 H 0.3372 -1.3823 1.5584 H 1 ****1 0.0795 32 H -1.1215 2.4576 -1.9141 H 1 ****1 0.0636 33 H -1.7987 4.7869 -1.8593 H 1 ****1 0.0626 34 H -0.9993 4.9199 2.2681 H 1 ****1 0.0626 35 H -0.3531 2.5827 2.2188 H 1 ****1 0.0636 36 H -3.1067 6.2655 -1.3374 H 1 ****1 0.1493 37 H -2.4411 8.8738 -0.3771 H 1 ****1 0.0498 38 H -4.3088 9.3678 0.8606 H 1 ****1 0.0283 39 H -4.5988 7.6754 0.9327 H 1 ****1 0.0283 40 H -6.4139 9.2950 -0.1828 H 1 ****1 0.0266 41 H -6.1611 7.7658 -0.8934 H 1 ****1 0.0266 42 H -4.9146 10.4201 -1.6702 H 1 ****1 0.0266 43 H -5.7295 9.3538 -2.7201 H 1 ****1 0.0266 44 H -3.0640 9.2827 -2.5791 H 1 ****1 0.0283 45 H -3.8968 7.7845 -2.7080 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 21 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0001005 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7006 -0.3040 -2.2046 C.ar 1 ****1 -0.0582 2 C2 1.6731 0.9951 -1.7078 C.ar 1 ****1 -0.0598 3 C3 0.6950 1.3700 -0.7826 C.ar 1 ****1 -0.0364 4 C4 -0.2749 0.4524 -0.3435 C.ar 1 ****1 0.0830 5 C5 -0.1981 -0.8637 -0.8175 C.ar 1 ****1 0.1428 6 C6 0.7634 -1.2336 -1.7603 C.ar 1 ****1 -0.0181 7 N1 -1.3005 0.7944 0.5872 N.am 1 ****1 -0.2340 8 C7 -2.0492 -0.2077 1.2049 C.2 1 ****1 0.2619 9 C8 -1.5936 -1.6218 0.8608 C.3 1 ****1 0.1661 10 O1 -1.0675 -1.8483 -0.4344 O.3 1 ****1 -0.4809 11 O2 -2.9703 -0.0192 2.0017 O.2 1 ****1 -0.2712 12 C9 -1.5885 2.1630 0.8391 C.ar 1 ****1 0.0416 13 C10 -1.5831 2.6527 2.1495 C.ar 1 ****1 -0.0392 14 C11 -1.8207 4.0074 2.3958 C.ar 1 ****1 -0.0479 15 C12 -2.1158 4.8779 1.3416 C.ar 1 ****1 0.0368 16 C13 -2.1436 4.3907 0.0292 C.ar 1 ****1 -0.0479 17 C14 -1.8811 3.0391 -0.2182 C.ar 1 ****1 -0.0392 18 C15 -2.3753 6.3291 1.5795 C.2 1 ****1 0.2443 19 N2 -2.9091 6.6355 2.8203 N.am 1 ****1 -0.3085 20 O3 -2.1371 7.1541 0.7105 O.2 1 ****1 -0.2702 21 C16 -3.2974 7.9901 3.1908 C.3 1 ****1 0.0234 22 C17 -3.2166 8.1600 4.7144 C.3 1 ****1 -0.0345 23 C18 -4.3454 7.4460 5.4595 C.3 1 ****1 -0.0514 24 C19 -5.7158 7.8445 4.9234 C.3 1 ****1 -0.0529 25 C20 -5.8158 7.6289 3.4167 C.3 1 ****1 -0.0514 26 C21 -4.6949 8.3463 2.6641 C.3 1 ****1 -0.0345 27 H 2.4126 -0.5778 -2.8996 H 1 ****1 0.0619 28 H 2.3754 1.6825 -2.0227 H 1 ****1 0.0618 29 H 0.6848 2.3348 -0.4164 H 1 ****1 0.0637 30 H 0.7796 -2.1975 -2.1285 H 1 ****1 0.0655 31 H -2.4386 -2.2674 0.9796 H 1 ****1 0.0795 32 H -0.7734 -1.8095 1.5218 H 1 ****1 0.0795 33 H -1.4029 2.0109 2.9373 H 1 ****1 0.0636 34 H -1.7781 4.3680 3.3618 H 1 ****1 0.0626 35 H -2.3573 5.0275 -0.7542 H 1 ****1 0.0626 36 H -1.9027 2.6828 -1.1866 H 1 ****1 0.0636 37 H -3.0305 5.9113 3.4761 H 1 ****1 0.1493 38 H -2.6114 8.6713 2.7322 H 1 ****1 0.0498 39 H -3.2646 9.2041 4.9434 H 1 ****1 0.0283 40 H -2.2952 7.7208 5.0355 H 1 ****1 0.0283 41 H -4.2915 7.7012 6.4972 H 1 ****1 0.0266 42 H -4.2250 6.3925 5.3166 H 1 ****1 0.0266 43 H -5.8848 8.8791 5.1377 H 1 ****1 0.0265 44 H -6.4517 7.2298 5.3982 H 1 ****1 0.0265 45 H -6.7577 8.0042 3.0750 H 1 ****1 0.0266 46 H -5.7267 6.5800 3.2245 H 1 ****1 0.0266 47 H -4.8382 9.4020 2.7636 H 1 ****1 0.0283 48 H -4.7423 8.0323 1.6423 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 9 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0001006 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1882 -2.2590 2.8461 C.ar 1 ****1 -0.0582 2 C2 -3.8410 -1.0414 2.6717 C.ar 1 ****1 -0.0598 3 C3 -3.2413 -0.0211 1.9252 C.ar 1 ****1 -0.0364 4 C4 -1.9769 -0.2043 1.3439 C.ar 1 ****1 0.0830 5 C5 -1.3712 -1.4637 1.4708 C.ar 1 ****1 0.1428 6 C6 -1.9516 -2.4711 2.2434 C.ar 1 ****1 -0.0181 7 N1 -1.3079 0.8145 0.6002 N.am 1 ****1 -0.2340 8 C7 -0.2122 0.4735 -0.2028 C.2 1 ****1 0.2619 9 C8 0.0456 -1.0249 -0.2902 C.3 1 ****1 0.1661 10 O1 -0.1694 -1.7735 0.8930 O.3 1 ****1 -0.4809 11 O2 0.4869 1.2664 -0.8367 O.2 1 ****1 -0.2712 12 C9 -1.6282 2.1909 0.8069 C.ar 1 ****1 0.0416 13 C10 -1.7459 2.7258 2.1010 C.ar 1 ****1 -0.0392 14 C11 -1.9109 4.1048 2.2970 C.ar 1 ****1 -0.0479 15 C12 -1.9623 4.9685 1.1989 C.ar 1 ****1 0.0368 16 C13 -1.9070 4.4349 -0.0947 C.ar 1 ****1 -0.0479 17 C14 -1.7205 3.0623 -0.2859 C.ar 1 ****1 -0.0392 18 C15 -2.0477 6.4449 1.4237 C.2 1 ****1 0.2443 19 N2 -1.4675 7.2150 0.4352 N.am 1 ****1 -0.3083 20 O3 -2.5687 6.8980 2.4311 O.2 1 ****1 -0.2702 21 C16 -1.4046 8.6762 0.4692 C.3 1 ****1 0.0276 22 C17 -1.3739 9.2342 -0.9574 C.3 1 ****1 -0.0109 23 C18 -0.0336 8.9567 -1.6294 C.3 1 ****1 0.0493 24 O4 1.0467 9.4581 -0.8453 O.3 1 ****1 -0.3796 25 C19 1.0999 8.8870 0.4628 C.3 1 ****1 0.0493 26 C20 -0.1794 9.1799 1.2358 C.3 1 ****1 -0.0109 27 H -3.6192 -3.0007 3.4197 H 1 ****1 0.0619 28 H -4.7704 -0.8911 3.0945 H 1 ****1 0.0618 29 H -3.7344 0.8769 1.8006 H 1 ****1 0.0637 30 H -1.4643 -3.3723 2.3677 H 1 ****1 0.0655 31 H 1.0660 -1.1627 -0.5811 H 1 ****1 0.0795 32 H -0.6711 -1.3948 -0.9933 H 1 ****1 0.0795 33 H -1.7106 2.0958 2.9176 H 1 ****1 0.0636 34 H -1.9945 4.4826 3.2537 H 1 ****1 0.0626 35 H -2.0044 5.0581 -0.9115 H 1 ****1 0.0626 36 H -1.6500 2.6865 -1.2444 H 1 ****1 0.0636 37 H -1.0723 6.7528 -0.3391 H 1 ****1 0.1493 38 H -2.2798 9.0201 0.9797 H 1 ****1 0.0500 39 H -1.5343 10.2915 -0.9221 H 1 ****1 0.0305 40 H -2.1434 8.7545 -1.5254 H 1 ****1 0.0305 41 H -0.0187 9.4306 -2.5886 H 1 ****1 0.0560 42 H 0.0830 7.8980 -1.7315 H 1 ****1 0.0560 43 H 1.9321 9.3016 0.9925 H 1 ****1 0.0560 44 H 1.2077 7.8266 0.3690 H 1 ****1 0.0560 45 H -0.2669 10.2363 1.3820 H 1 ****1 0.0305 46 H -0.1336 8.6761 2.1786 H 1 ****1 0.0305 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 9 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE DC-LH-0001007 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.4063 -1.4493 -0.1261 C.ar 1 ****1 -0.0582 2 C2 -4.6356 -0.0835 -0.2587 C.ar 1 ****1 -0.0598 3 C3 -3.5729 0.8178 -0.1523 C.ar 1 ****1 -0.0364 4 C4 -2.2655 0.3662 0.0963 C.ar 1 ****1 0.0830 5 C5 -2.0466 -1.0159 0.1674 C.ar 1 ****1 0.1428 6 C6 -3.1109 -1.9158 0.0854 C.ar 1 ****1 -0.0181 7 N1 -1.1561 1.2472 0.2455 N.am 1 ****1 -0.2340 8 C7 0.1468 0.7489 0.2274 C.2 1 ****1 0.2619 9 C8 0.2341 -0.7347 -0.0992 C.3 1 ****1 0.1661 10 O1 -0.8109 -1.5704 0.3644 O.3 1 ****1 -0.4809 11 O2 1.1682 1.4173 0.3980 O.2 1 ****1 -0.2712 12 C9 -1.3769 2.6285 0.4790 C.ar 1 ****1 0.0416 13 C10 -2.1826 3.0646 1.5392 C.ar 1 ****1 -0.0392 14 C11 -2.3351 4.4320 1.7916 C.ar 1 ****1 -0.0479 15 C12 -1.7010 5.3813 0.9761 C.ar 1 ****1 0.0370 16 C13 -0.9608 4.9374 -0.1214 C.ar 1 ****1 -0.0479 17 C14 -0.7571 3.5745 -0.3403 C.ar 1 ****1 -0.0392 18 C15 -1.8938 6.8259 1.3025 C.2 1 ****1 0.2466 19 N2 -0.8979 7.7505 1.0181 N.am 1 ****1 -0.2975 20 O3 -2.9448 7.1562 1.8443 O.2 1 ****1 -0.2700 21 C16 -1.0911 9.1491 1.3662 C.3 1 ****1 0.0150 22 C17 0.1297 9.8575 0.7968 C.3 1 ****1 -0.0357 23 C18 1.2171 8.8000 0.9221 C.3 1 ****1 -0.0357 24 C19 0.4723 7.5220 0.5712 C.3 1 ****1 0.0150 25 H -5.1931 -2.1145 -0.1843 H 1 ****1 0.0619 26 H -5.5910 0.2643 -0.4356 H 1 ****1 0.0618 27 H -3.7507 1.8289 -0.2578 H 1 ****1 0.0637 28 H -2.9375 -2.9286 0.1816 H 1 ****1 0.0655 29 H 1.1475 -1.1017 0.3202 H 1 ****1 0.0795 30 H 0.1675 -0.7827 -1.1661 H 1 ****1 0.0795 31 H -2.6652 2.3746 2.1358 H 1 ****1 0.0636 32 H -2.9183 4.7448 2.5835 H 1 ****1 0.0626 33 H -0.5599 5.6251 -0.7782 H 1 ****1 0.0626 34 H -0.1454 3.2640 -1.1114 H 1 ****1 0.0636 35 H -1.1379 9.2713 2.4281 H 1 ****1 0.0465 36 H -2.0070 9.5418 0.9766 H 1 ****1 0.0465 37 H 0.3714 10.7294 1.3680 H 1 ****1 0.0281 38 H -0.0102 10.2068 -0.2048 H 1 ****1 0.0281 39 H 1.6055 8.7605 1.9183 H 1 ****1 0.0281 40 H 2.0666 8.9846 0.2982 H 1 ****1 0.0281 41 H 0.9001 6.6847 1.0819 H 1 ****1 0.0465 42 H 0.5231 7.3006 -0.4744 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 19 1 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 21 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 @MOLECULE DC-LH-0001008 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8436 -2.6791 3.1398 C.ar 1 ****1 -0.0582 2 C2 -3.3286 -1.3740 3.1648 C.ar 1 ****1 -0.0598 3 C3 -2.7989 -0.3987 2.3051 C.ar 1 ****1 -0.0364 4 C4 -1.7779 -0.7159 1.3962 C.ar 1 ****1 0.0830 5 C5 -1.3396 -2.0531 1.3603 C.ar 1 ****1 0.1428 6 C6 -1.8427 -3.0182 2.2379 C.ar 1 ****1 -0.0181 7 N1 -1.2020 0.2257 0.4799 N.am 1 ****1 -0.2340 8 C7 -0.4117 -0.2413 -0.5766 C.2 1 ****1 0.2619 9 C8 -0.3873 -1.7591 -0.7108 C.3 1 ****1 0.1661 10 O1 -0.3798 -2.5018 0.4924 O.3 1 ****1 -0.4809 11 O2 0.1772 0.4699 -1.3930 O.2 1 ****1 -0.2712 12 C9 -1.4860 1.6223 0.5894 C.ar 1 ****1 0.0416 13 C10 -1.2214 2.3465 1.7601 C.ar 1 ****1 -0.0392 14 C11 -1.4969 3.7278 1.8282 C.ar 1 ****1 -0.0479 15 C12 -2.0825 4.4015 0.7432 C.ar 1 ****1 0.0370 16 C13 -2.3890 3.6622 -0.4016 C.ar 1 ****1 -0.0479 17 C14 -2.0263 2.3108 -0.5050 C.ar 1 ****1 -0.0392 18 C15 -2.4447 5.8566 0.8792 C.2 1 ****1 0.2466 19 N2 -2.4248 6.7171 -0.2500 N.am 1 ****1 -0.2975 20 O3 -2.7704 6.2515 1.9936 O.2 1 ****1 -0.2700 21 C16 -2.8106 8.1163 0.0109 C.3 1 ****1 0.0150 22 C17 -3.0938 8.9239 -1.2599 C.3 1 ****1 -0.0371 23 C18 -1.9516 8.7904 -2.2583 C.3 1 ****1 -0.0502 24 C19 -1.7488 7.3182 -2.5763 C.3 1 ****1 -0.0371 25 C20 -1.4301 6.5312 -1.3105 C.3 1 ****1 0.0150 26 H -3.2243 -3.3884 3.7856 H 1 ****1 0.0619 27 H -4.0841 -1.1215 3.8210 H 1 ****1 0.0618 28 H -3.1655 0.5653 2.3420 H 1 ****1 0.0637 29 H -1.4712 -3.9807 2.2158 H 1 ****1 0.0655 30 H 0.4926 -2.0222 -1.2600 H 1 ****1 0.0795 31 H -1.3075 -2.0141 -1.1936 H 1 ****1 0.0795 32 H -0.8211 1.8642 2.5800 H 1 ****1 0.0636 33 H -1.2652 4.2511 2.6869 H 1 ****1 0.0626 34 H -2.8890 4.1161 -1.1819 H 1 ****1 0.0626 35 H -2.1595 1.8161 -1.4009 H 1 ****1 0.0636 36 H -2.0142 8.5926 0.5435 H 1 ****1 0.0464 37 H -3.7200 8.0902 0.5742 H 1 ****1 0.0464 38 H -3.2123 9.9550 -0.9999 H 1 ****1 0.0280 39 H -3.9870 8.5458 -1.7117 H 1 ****1 0.0280 40 H -1.0553 9.1937 -1.8354 H 1 ****1 0.0266 41 H -2.1869 9.3267 -3.1537 H 1 ****1 0.0266 42 H -0.9373 7.2168 -3.2664 H 1 ****1 0.0280 43 H -2.6505 6.9316 -3.0033 H 1 ****1 0.0280 44 H -0.4771 6.8497 -0.9428 H 1 ****1 0.0464 45 H -1.4334 5.4935 -1.5716 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 19 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0001009 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9244 0.0356 -0.9362 C.ar 1 ****1 -0.0582 2 C2 2.7686 1.2099 -0.2064 C.ar 1 ****1 -0.0598 3 C3 1.4931 1.6351 0.1755 C.ar 1 ****1 -0.0364 4 C4 0.3498 0.9094 -0.1917 C.ar 1 ****1 0.0830 5 C5 0.5385 -0.3206 -0.8420 C.ar 1 ****1 0.1428 6 C6 1.8094 -0.7402 -1.2406 C.ar 1 ****1 -0.0181 7 N1 -0.9835 1.3509 0.0841 N.am 1 ****1 -0.2340 8 C7 -2.0439 0.4468 -0.0630 C.2 1 ****1 0.2619 9 C8 -1.5830 -0.9931 -0.2616 C.3 1 ****1 0.1661 10 O1 -0.4942 -1.1658 -1.1533 O.3 1 ****1 -0.4809 11 O2 -3.2411 0.7253 0.0140 O.2 1 ****1 -0.2712 12 C9 -1.2297 2.7119 0.4464 C.ar 1 ****1 0.0416 13 C10 -2.0607 3.0066 1.5327 C.ar 1 ****1 -0.0392 14 C11 -2.2531 4.3314 1.9488 C.ar 1 ****1 -0.0479 15 C12 -1.7210 5.4014 1.2191 C.ar 1 ****1 0.0370 16 C13 -0.8736 5.1133 0.1422 C.ar 1 ****1 -0.0479 17 C14 -0.6410 3.7835 -0.2455 C.ar 1 ****1 -0.0392 18 C15 -1.9957 6.8354 1.5664 C.2 1 ****1 0.2467 19 N2 -3.2716 7.2095 2.0147 N.am 1 ****1 -0.2932 20 O3 -1.0821 7.6368 1.4415 O.2 1 ****1 -0.2700 21 C16 -3.5342 8.6297 2.3104 C.3 1 ****1 0.0385 22 C17 -4.6067 8.7799 3.4018 C.3 1 ****1 0.0635 23 O4 -5.8019 8.0529 3.0706 O.3 1 ****1 -0.3767 24 C18 -5.5070 6.6614 2.8955 C.3 1 ****1 0.0635 25 C19 -4.5065 6.4578 1.7574 C.3 1 ****1 0.0385 26 H 3.8623 -0.2590 -1.2504 H 1 ****1 0.0619 27 H 3.5967 1.7681 0.0535 H 1 ****1 0.0618 28 H 1.3908 2.4957 0.7359 H 1 ****1 0.0637 29 H 1.9218 -1.6246 -1.7604 H 1 ****1 0.0655 30 H -2.4112 -1.5557 -0.6391 H 1 ****1 0.0795 31 H -1.2368 -1.3263 0.6944 H 1 ****1 0.0795 32 H -2.5374 2.2402 2.0331 H 1 ****1 0.0636 33 H -2.7954 4.5210 2.8062 H 1 ****1 0.0626 34 H -0.4166 5.8836 -0.3703 H 1 ****1 0.0626 35 H -0.0272 3.5904 -1.0523 H 1 ****1 0.0636 36 H -3.8725 9.1153 1.4190 H 1 ****1 0.0487 37 H -2.6276 9.0765 2.6617 H 1 ****1 0.0487 38 H -4.8493 9.8164 3.5104 H 1 ****1 0.0575 39 H -4.2144 8.3824 4.3145 H 1 ****1 0.0575 40 H -6.4111 6.1373 2.6658 H 1 ****1 0.0575 41 H -5.0782 6.2850 3.8007 H 1 ****1 0.0575 42 H -4.9416 6.7990 0.8414 H 1 ****1 0.0487 43 H -4.2689 5.4168 1.6889 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 19 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 @MOLECULE DC-LH-0001010 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9879 -0.0805 -0.4334 C.ar 1 ****1 -0.0582 2 C2 2.7367 1.0487 0.3386 C.ar 1 ****1 -0.0598 3 C3 1.4259 1.4948 0.5127 C.ar 1 ****1 -0.0364 4 C4 0.3498 0.8344 -0.1048 C.ar 1 ****1 0.0830 5 C5 0.6141 -0.3463 -0.8090 C.ar 1 ****1 0.1428 6 C6 1.9258 -0.7851 -0.9974 C.ar 1 ****1 -0.0181 7 N1 -0.9919 1.3080 -0.0306 N.am 1 ****1 -0.2340 8 C7 -2.0483 0.4841 -0.4220 C.2 1 ****1 0.2619 9 C8 -1.6220 -0.9395 -0.7613 C.3 1 ****1 0.1661 10 O1 -0.3636 -1.1063 -1.3920 O.3 1 ****1 -0.4809 11 O2 -3.2355 0.8133 -0.4539 O.2 1 ****1 -0.2712 12 C9 -1.2373 2.6442 0.3844 C.ar 1 ****1 0.0416 13 C10 -2.1304 2.8867 1.4274 C.ar 1 ****1 -0.0392 14 C11 -2.3054 4.1849 1.9085 C.ar 1 ****1 -0.0479 15 C12 -1.7381 5.2816 1.2498 C.ar 1 ****1 0.0370 16 C13 -0.8381 5.0420 0.2039 C.ar 1 ****1 -0.0479 17 C14 -0.5756 3.7300 -0.2123 C.ar 1 ****1 -0.0392 18 C15 -2.0318 6.6975 1.6490 C.2 1 ****1 0.2470 19 N2 -3.3036 7.0267 2.1421 N.am 1 ****1 -0.2874 20 O3 -1.1366 7.5215 1.5311 O.2 1 ****1 -0.2700 21 C16 -3.5583 8.4250 2.5370 C.3 1 ****1 0.0552 22 C17 -4.6555 8.5323 3.6213 C.3 1 ****1 -0.0174 23 N3 -5.8927 7.7978 3.2839 N.4 1 ****1 0.2292 24 C18 -5.5468 6.3970 2.9960 C.3 1 ****1 -0.0174 25 C19 -4.5328 6.2777 1.8501 C.3 1 ****1 0.0552 26 H 3.9583 -0.3958 -0.5884 H 1 ****1 0.0619 27 H 3.5185 1.5558 0.7822 H 1 ****1 0.0618 28 H 1.2442 2.3215 1.1031 H 1 ****1 0.0637 29 H 2.1095 -1.6334 -1.5557 H 1 ****1 0.0655 30 H -2.3651 -1.3515 -1.4117 H 1 ****1 0.0795 31 H -1.5238 -1.4306 0.1842 H 1 ****1 0.0795 32 H -2.6620 2.1062 1.8435 H 1 ****1 0.0636 33 H -2.8621 4.3386 2.7638 H 1 ****1 0.0626 34 H -0.3671 5.8336 -0.2614 H 1 ****1 0.0626 35 H 0.1103 3.5600 -0.9643 H 1 ****1 0.0636 36 H -3.8707 8.9758 1.6744 H 1 ****1 0.0517 37 H -2.6524 8.8227 2.9443 H 1 ****1 0.0517 38 H -4.9005 9.5654 3.7539 H 1 ****1 0.0829 39 H -4.2609 8.0908 4.5125 H 1 ****1 0.0829 40 H -6.3290 8.2190 2.4637 H 1 ****1 0.2015 41 H -6.5462 7.8405 4.0659 H 1 ****1 0.2015 42 H -6.4378 5.8701 2.7249 H 1 ****1 0.0829 43 H -5.1020 5.9795 3.8751 H 1 ****1 0.0829 44 H -4.9722 6.6653 0.9547 H 1 ****1 0.0517 45 H -4.2780 5.2453 1.7320 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 19 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0001011 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.4446 -0.9129 -1.5523 C.ar 1 ****1 -0.0582 2 C2 -4.4868 0.4779 -1.5268 C.ar 1 ****1 -0.0598 3 C3 -3.4288 1.2057 -0.9675 C.ar 1 ****1 -0.0364 4 C4 -2.3135 0.5519 -0.4168 C.ar 1 ****1 0.0830 5 C5 -2.2672 -0.8478 -0.5089 C.ar 1 ****1 0.1428 6 C6 -3.3320 -1.5763 -1.0444 C.ar 1 ****1 -0.0181 7 N1 -1.2161 1.2376 0.1911 N.am 1 ****1 -0.2340 8 C7 -0.0275 0.5531 0.4550 C.2 1 ****1 0.2619 9 C8 0.0012 -0.8665 -0.0900 C.3 1 ****1 0.1661 10 O1 -1.2126 -1.5931 -0.0540 O.3 1 ****1 -0.4809 11 O2 0.9587 1.0275 1.0220 O.2 1 ****1 -0.2712 12 C9 -1.3314 2.6098 0.5473 C.ar 1 ****1 0.0416 13 C10 -2.3966 3.0770 1.3303 C.ar 1 ****1 -0.0392 14 C11 -2.4811 4.4312 1.6795 C.ar 1 ****1 -0.0479 15 C12 -1.5186 5.3424 1.2240 C.ar 1 ****1 0.0370 16 C13 -0.4748 4.8769 0.4181 C.ar 1 ****1 -0.0479 17 C14 -0.3486 3.5161 0.1347 C.ar 1 ****1 -0.0392 18 C15 -1.7025 6.7949 1.5187 C.2 1 ****1 0.2470 19 N2 -0.5875 7.6345 1.6321 N.am 1 ****1 -0.2874 20 O3 -2.8505 7.2116 1.6059 O.2 1 ****1 -0.2700 21 C16 -0.8442 9.0677 1.8237 C.3 1 ****1 0.0552 22 C17 0.3337 9.9403 1.3399 C.3 1 ****1 -0.0159 23 N3 1.6653 9.5351 1.8428 N.4 1 ****1 0.2353 24 C18 1.8584 8.0924 1.5954 C.3 1 ****1 -0.0159 25 C19 0.7237 7.1998 2.1330 C.3 1 ****1 0.0552 26 C20 1.8297 9.8541 3.2603 C.3 1 ****1 -0.0430 27 H -5.2338 -1.4490 -1.9457 H 1 ****1 0.0619 28 H -5.3007 0.9749 -1.9214 H 1 ****1 0.0618 29 H -3.4689 2.2368 -0.9598 H 1 ****1 0.0637 30 H -3.2934 -2.6074 -1.0633 H 1 ****1 0.0655 31 H 0.7232 -1.4156 0.4776 H 1 ****1 0.0795 32 H 0.2309 -0.7604 -1.1297 H 1 ****1 0.0795 33 H -3.1235 2.4187 1.6517 H 1 ****1 0.0636 34 H -3.2567 4.7597 2.2758 H 1 ****1 0.0626 35 H 0.2083 5.5457 0.0295 H 1 ****1 0.0626 36 H 0.4765 3.1756 -0.3835 H 1 ****1 0.0636 37 H -1.0053 9.2527 2.8652 H 1 ****1 0.0517 38 H -1.7055 9.3276 1.2445 H 1 ****1 0.0517 39 H 0.1523 10.9463 1.6561 H 1 ****1 0.0830 40 H 0.3705 9.8270 0.2765 H 1 ****1 0.0830 41 H 2.3793 10.0627 1.3405 H 1 ****1 0.2032 42 H 2.7721 7.7913 2.0638 H 1 ****1 0.0830 43 H 1.8732 7.9628 0.5334 H 1 ****1 0.0830 44 H 0.7207 7.2476 3.2019 H 1 ****1 0.0517 45 H 0.8963 6.1988 1.7966 H 1 ****1 0.0517 46 H 1.0991 9.3218 3.8328 H 1 ****1 0.0778 47 H 1.7000 10.9061 3.4065 H 1 ****1 0.0778 48 H 2.8102 9.5679 3.5789 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 23 26 1 28 24 25 1 29 25 19 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 9 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 21 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0001012 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9459 -0.1353 -0.4384 C.ar 1 ****1 -0.0582 2 C2 2.7374 1.0202 0.3089 C.ar 1 ****1 -0.0598 3 C3 1.4412 1.5042 0.5023 C.ar 1 ****1 -0.0364 4 C4 0.3352 0.8412 -0.0539 C.ar 1 ****1 0.0830 5 C5 0.5598 -0.3615 -0.7376 C.ar 1 ****1 0.1428 6 C6 1.8560 -0.8295 -0.9592 C.ar 1 ****1 -0.0181 7 N1 -1.0013 1.3207 0.0756 N.am 1 ****1 -0.2340 8 C7 -2.0743 0.4841 -0.2326 C.2 1 ****1 0.2619 9 C8 -1.6618 -0.9498 -0.5381 C.3 1 ****1 0.1661 10 O1 -0.4530 -1.1211 -1.2599 O.3 1 ****1 -0.4809 11 O2 -3.2640 0.8132 -0.2149 O.2 1 ****1 -0.2712 12 C9 -1.2292 2.6733 0.4435 C.ar 1 ****1 0.0416 13 C10 -2.0648 2.9680 1.5231 C.ar 1 ****1 -0.0392 14 C11 -2.2605 4.2928 1.9224 C.ar 1 ****1 -0.0479 15 C12 -1.7400 5.3514 1.1692 C.ar 1 ****1 0.0370 16 C13 -0.8926 5.0562 0.0924 C.ar 1 ****1 -0.0479 17 C14 -0.6302 3.7276 -0.2613 C.ar 1 ****1 -0.0392 18 C15 -1.9861 6.7853 1.5052 C.2 1 ****1 0.2467 19 N2 -3.2356 7.2384 1.9573 N.am 1 ****1 -0.2960 20 O3 -1.0310 7.5561 1.3446 O.2 1 ****1 -0.2700 21 C16 -4.4243 6.3940 2.1536 C.3 1 ****1 0.0240 22 C17 -5.7522 7.0330 1.7588 C.3 1 ****1 0.0096 23 S1 -6.0657 8.5656 2.6717 S.3 1 ****1 -0.1577 24 C18 -4.5190 9.4047 2.2153 C.3 1 ****1 0.0096 25 C19 -3.2821 8.5767 2.5699 C.3 1 ****1 0.0240 26 H 3.9051 -0.4770 -0.6062 H 1 ****1 0.0619 27 H 3.5411 1.5200 0.7205 H 1 ****1 0.0618 28 H 1.2946 2.3596 1.0608 H 1 ****1 0.0637 29 H 2.0070 -1.6898 -1.5089 H 1 ****1 0.0655 30 H -2.4474 -1.3995 -1.1087 H 1 ****1 0.0795 31 H -1.4887 -1.4036 0.4153 H 1 ****1 0.0795 32 H -2.5400 2.2038 2.0283 H 1 ****1 0.0636 33 H -2.7948 4.4928 2.7824 H 1 ****1 0.0626 34 H -0.4590 5.8241 -0.4435 H 1 ****1 0.0626 35 H 0.0082 3.5225 -1.0458 H 1 ****1 0.0636 36 H -4.4778 6.1348 3.1903 H 1 ****1 0.0473 37 H -4.2981 5.5514 1.5062 H 1 ****1 0.0473 38 H -6.5427 6.3414 1.9631 H 1 ****1 0.0392 39 H -5.7070 7.2724 0.7169 H 1 ****1 0.0392 40 H -4.4682 10.3388 2.7347 H 1 ****1 0.0392 41 H -4.5246 9.5468 1.1548 H 1 ****1 0.0392 42 H -3.2558 8.4569 3.6328 H 1 ****1 0.0473 43 H -2.4409 9.1132 2.1833 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 am 22 18 20 2 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 19 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 24 40 1 44 24 41 1 45 25 42 1 46 25 43 1 @MOLECULE DC-LH-0001013 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1683 -0.9219 -3.0675 C.ar 1 ****1 -0.0582 2 C2 -3.1972 0.4624 -3.2232 C.ar 1 ****1 -0.0598 3 C3 -2.4325 1.2816 -2.3854 C.ar 1 ****1 -0.0364 4 C4 -1.6061 0.7222 -1.3986 C.ar 1 ****1 0.0830 5 C5 -1.5369 -0.6758 -1.3090 C.ar 1 ****1 0.1428 6 C6 -2.3435 -1.4923 -2.1018 C.ar 1 ****1 -0.0181 7 N1 -0.8005 1.5113 -0.5224 N.am 1 ****1 -0.2340 8 C7 0.2461 0.9056 0.1816 C.2 1 ****1 0.2619 9 C8 0.4660 -0.5563 -0.1962 C.3 1 ****1 0.1661 10 O1 -0.7114 -1.3163 -0.4233 O.3 1 ****1 -0.4809 11 O2 0.9746 1.4627 1.0039 O.2 1 ****1 -0.2712 12 C9 -1.1816 2.8530 -0.2275 C.ar 1 ****1 0.0416 13 C10 -2.4973 3.1433 0.1666 C.ar 1 ****1 -0.0392 14 C11 -2.8634 4.4399 0.5411 C.ar 1 ****1 -0.0479 15 C12 -1.9242 5.4730 0.5163 C.ar 1 ****1 0.0368 16 C13 -0.6161 5.2020 0.0908 C.ar 1 ****1 -0.0479 17 C14 -0.2418 3.8918 -0.2498 C.ar 1 ****1 -0.0392 18 C15 -2.2959 6.8664 0.9196 C.2 1 ****1 0.2443 19 O3 -1.7498 7.8329 0.4075 O.2 1 ****1 -0.2702 20 N2 -3.2642 6.9533 1.9048 N.am 1 ****1 -0.3072 21 C16 -3.7018 8.2319 2.4200 C.3 1 ****1 0.0371 22 C17 -4.7446 8.0593 3.4995 C.ar 1 ****1 -0.0303 23 C18 -4.3651 7.9232 4.8435 C.ar 1 ****1 -0.0571 24 C19 -5.3283 7.7511 5.8415 C.ar 1 ****1 -0.0615 25 C20 -6.6802 7.7036 5.5076 C.ar 1 ****1 -0.0617 26 C21 -7.0702 7.8279 4.1756 C.ar 1 ****1 -0.0615 27 C22 -6.1084 8.0007 3.1762 C.ar 1 ****1 -0.0571 28 H -3.7565 -1.5225 -3.6662 H 1 ****1 0.0619 29 H -3.7846 0.8849 -3.9590 H 1 ****1 0.0618 30 H -2.4766 2.3069 -2.4941 H 1 ****1 0.0637 31 H -2.3289 -2.5162 -1.9728 H 1 ****1 0.0655 32 H 1.0106 -1.0228 0.5979 H 1 ****1 0.0795 33 H 0.9885 -0.5412 -1.1298 H 1 ****1 0.0795 34 H -3.2031 2.3905 0.1801 H 1 ****1 0.0636 35 H -3.8327 4.6343 0.8373 H 1 ****1 0.0626 36 H 0.0735 5.9672 0.0277 H 1 ****1 0.0626 37 H 0.7344 3.6925 -0.5189 H 1 ****1 0.0636 38 H -3.6634 6.1274 2.2623 H 1 ****1 0.1493 39 H -4.1199 8.8059 1.6196 H 1 ****1 0.0512 40 H -2.8566 8.7334 2.8431 H 1 ****1 0.0512 41 H -3.3652 7.9505 5.0974 H 1 ****1 0.0621 42 H -5.0377 7.6590 6.8274 H 1 ****1 0.0618 43 H -7.3909 7.5766 6.2450 H 1 ****1 0.0618 44 H -8.0711 7.7924 3.9266 H 1 ****1 0.0618 45 H -6.4043 8.0859 2.1912 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 22 ar 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 9 32 1 36 9 33 1 37 13 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 23 41 1 45 24 42 1 46 25 43 1 47 26 44 1 48 27 45 1 @MOLECULE DC-LH-0001014 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0747 -0.6721 -3.2341 C.ar 1 ****1 -0.0582 2 C2 -2.9991 0.7150 -3.3265 C.ar 1 ****1 -0.0598 3 C3 -2.2728 1.4435 -2.3787 C.ar 1 ****1 -0.0364 4 C4 -1.6077 0.7934 -1.3260 C.ar 1 ****1 0.0830 5 C5 -1.6344 -0.6081 -1.2966 C.ar 1 ****1 0.1428 6 C6 -2.3905 -1.3348 -2.2184 C.ar 1 ****1 -0.0181 7 N1 -0.8874 1.4956 -0.3107 N.am 1 ****1 -0.2340 8 C7 -0.0149 0.7946 0.5272 C.2 1 ****1 0.2619 9 C8 0.1782 -0.6635 0.1231 C.3 1 ****1 0.1661 10 O1 -0.9726 -1.3438 -0.3505 O.3 1 ****1 -0.4809 11 O2 0.5959 1.2712 1.4846 O.2 1 ****1 -0.2712 12 C9 -1.1999 2.8599 -0.0387 C.ar 1 ****1 0.0416 13 C10 -2.5335 3.2573 0.1386 C.ar 1 ****1 -0.0392 14 C11 -2.8546 4.5835 0.4359 C.ar 1 ****1 -0.0479 15 C12 -1.8399 5.5429 0.5678 C.ar 1 ****1 0.0368 16 C13 -0.5072 5.1566 0.3833 C.ar 1 ****1 -0.0479 17 C14 -0.1876 3.8183 0.1071 C.ar 1 ****1 -0.0392 18 C15 -2.1620 6.9699 0.8799 C.2 1 ****1 0.2443 19 O3 -1.4485 7.8734 0.4839 O.2 1 ****1 -0.2702 20 N2 -3.3053 7.1571 1.6390 N.am 1 ****1 -0.3072 21 C16 -3.7460 8.4690 2.0642 C.3 1 ****1 0.0385 22 C17 -5.2386 8.4646 2.2836 C.ar 1 ****1 -0.0120 23 C18 -6.0763 8.7403 1.1871 C.ar 1 ****1 -0.0557 24 C19 -7.4656 8.6737 1.3073 C.ar 1 ****1 -0.0614 25 C20 -8.0431 8.3190 2.5227 C.ar 1 ****1 -0.0604 26 C21 -7.2301 8.0465 3.6222 C.ar 1 ****1 -0.0431 27 C22 -5.8369 8.1210 3.5067 C.ar 1 ****1 0.0456 28 Cl1 -4.9017 7.7585 4.9126 Cl 1 ****1 -0.0832 29 H -3.6355 -1.2070 -3.9156 H 1 ****1 0.0619 30 H -3.4799 1.2067 -4.0959 H 1 ****1 0.0618 31 H -2.2250 2.4716 -2.4538 H 1 ****1 0.0637 32 H -2.4422 -2.3631 -2.1469 H 1 ****1 0.0655 33 H 0.5405 -1.1934 0.9792 H 1 ****1 0.0795 34 H 0.8565 -0.6420 -0.7041 H 1 ****1 0.0795 35 H -3.2884 2.5594 0.0479 H 1 ****1 0.0636 36 H -3.8417 4.8586 0.5591 H 1 ****1 0.0626 37 H 0.2448 5.8602 0.4509 H 1 ****1 0.0626 38 H 0.8008 3.5376 0.0105 H 1 ****1 0.0636 39 H -3.8370 6.3702 1.8985 H 1 ****1 0.1493 40 H -3.5006 9.1872 1.3100 H 1 ****1 0.0512 41 H -3.2566 8.7244 2.9808 H 1 ****1 0.0512 42 H -5.6569 8.9958 0.2795 H 1 ****1 0.0621 43 H -8.0645 8.8877 0.4946 H 1 ****1 0.0618 44 H -9.0696 8.2577 2.6099 H 1 ****1 0.0618 45 H -7.6575 7.7888 4.5255 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 22 ar 31 27 28 1 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 @MOLECULE DC-LH-0001015 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1760 -0.8670 -3.2138 C.ar 1 ****1 -0.0582 2 C2 -3.1614 0.5190 -3.3487 C.ar 1 ****1 -0.0598 3 C3 -2.4322 1.3011 -2.4507 C.ar 1 ****1 -0.0364 4 C4 -1.6972 0.7037 -1.4146 C.ar 1 ****1 0.0830 5 C5 -1.6708 -0.6943 -1.3347 C.ar 1 ****1 0.1428 6 C6 -2.4347 -1.4748 -2.2021 C.ar 1 ****1 -0.0181 7 N1 -0.9429 1.4629 -0.4774 N.am 1 ****1 -0.2340 8 C7 0.0187 0.8363 0.3173 C.2 1 ****1 0.2619 9 C8 0.2160 -0.6389 -0.0128 C.3 1 ****1 0.1661 10 O1 -0.9411 -1.3680 -0.3921 O.3 1 ****1 -0.4809 11 O2 0.7006 1.3880 1.1821 O.2 1 ****1 -0.2712 12 C9 -1.2854 2.8203 -0.2417 C.ar 1 ****1 0.0416 13 C10 -2.6011 3.1650 0.1003 C.ar 1 ****1 -0.0392 14 C11 -2.9187 4.4779 0.4441 C.ar 1 ****1 -0.0479 15 C12 -1.9254 5.4660 0.4468 C.ar 1 ****1 0.0368 16 C13 -0.6245 5.1407 0.0444 C.ar 1 ****1 -0.0479 17 C14 -0.3024 3.8165 -0.2756 C.ar 1 ****1 -0.0392 18 C15 -2.2430 6.8450 0.9121 C.2 1 ****1 0.2443 19 O3 -1.6416 7.8144 0.4527 O.2 1 ****1 -0.2702 20 N2 -3.2064 6.9237 1.8945 N.am 1 ****1 -0.3071 21 C16 -3.6332 8.1676 2.4910 C.3 1 ****1 0.0399 22 C17 -4.7809 8.7860 1.7445 C.ar 1 ****1 0.0048 23 C18 -4.5423 9.6743 0.6865 C.ar 1 ****1 -0.0543 24 C19 -5.6060 10.2398 -0.0210 C.ar 1 ****1 -0.0613 25 C20 -6.9210 9.9190 0.3145 C.ar 1 ****1 -0.0590 26 C21 -7.1717 9.0351 1.3625 C.ar 1 ****1 -0.0261 27 C22 -6.1055 8.4767 2.0655 C.ar 1 ****1 0.1281 28 F1 -6.3715 7.6283 3.0698 F 1 ****1 -0.2051 29 H -3.7350 -1.4433 -3.8622 H 1 ****1 0.0619 30 H -3.6897 0.9683 -4.1129 H 1 ****1 0.0618 31 H -2.4338 2.3283 -2.5496 H 1 ****1 0.0637 32 H -2.4512 -2.5011 -2.0950 H 1 ****1 0.0655 33 H 0.6280 -1.1126 0.8537 H 1 ****1 0.0795 34 H 0.8509 -0.6516 -0.8739 H 1 ****1 0.0795 35 H -3.3381 2.4426 0.0975 H 1 ****1 0.0636 36 H -3.8887 4.7230 0.6973 H 1 ****1 0.0626 37 H 0.0965 5.8767 -0.0162 H 1 ****1 0.0626 38 H 0.6656 3.5731 -0.5381 H 1 ****1 0.0636 39 H -3.6252 6.0888 2.2056 H 1 ****1 0.1493 40 H -2.8107 8.8520 2.4883 H 1 ****1 0.0513 41 H -3.9613 7.9602 3.4881 H 1 ****1 0.0513 42 H -3.5721 9.9126 0.4280 H 1 ****1 0.0622 43 H -5.4180 10.8969 -0.7942 H 1 ****1 0.0618 44 H -7.7057 10.3347 -0.2113 H 1 ****1 0.0618 45 H -8.1426 8.7949 1.6168 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 22 ar 31 27 28 1 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 @MOLECULE DC-LH-0001016 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1763 -0.7103 -3.0516 C.ar 1 ****1 -0.0582 2 C2 -3.2829 0.6766 -3.0376 C.ar 1 ****1 -0.0598 3 C3 -2.5305 1.4288 -2.1300 C.ar 1 ****1 -0.0364 4 C4 -1.6647 0.8051 -1.2151 C.ar 1 ****1 0.0830 5 C5 -1.5341 -0.5887 -1.2823 C.ar 1 ****1 0.1428 6 C6 -2.3014 -1.3440 -2.1719 C.ar 1 ****1 -0.0181 7 N1 -0.8869 1.5299 -0.2617 N.am 1 ****1 -0.2340 8 C7 0.1661 0.8973 0.4030 C.2 1 ****1 0.2619 9 C8 0.4237 -0.5311 -0.0611 C.3 1 ****1 0.1661 10 O1 -0.6940 -1.2995 -0.4686 O.3 1 ****1 -0.4809 11 O2 0.8808 1.4139 1.2638 O.2 1 ****1 -0.2712 12 C9 -1.2346 2.8713 0.0667 C.ar 1 ****1 0.0416 13 C10 -2.5523 3.2011 0.4203 C.ar 1 ****1 -0.0392 14 C11 -2.8945 4.5122 0.7610 C.ar 1 ****1 -0.0479 15 C12 -1.9169 5.5131 0.7605 C.ar 1 ****1 0.0368 16 C13 -0.6022 5.1941 0.4055 C.ar 1 ****1 -0.0479 17 C14 -0.2588 3.8763 0.0827 C.ar 1 ****1 -0.0392 18 C15 -2.2427 6.9228 1.1114 C.2 1 ****1 0.2443 19 O3 -1.5829 7.8444 0.6504 O.2 1 ****1 -0.2702 20 N2 -3.2933 7.0980 1.9859 N.am 1 ****1 -0.3072 21 C16 -3.6575 8.4119 2.4629 C.3 1 ****1 0.0374 22 C17 -5.0833 8.4193 2.9603 C.ar 1 ****1 -0.0274 23 C18 -6.1082 8.6855 2.0334 C.ar 1 ****1 -0.0568 24 C19 -7.4450 8.7165 2.4286 C.ar 1 ****1 -0.0614 25 C20 -7.7793 8.4734 3.7557 C.ar 1 ****1 -0.0615 26 C21 -6.7790 8.1836 4.6834 C.ar 1 ****1 -0.0585 27 C22 -5.4277 8.1362 4.2993 C.ar 1 ****1 -0.0458 28 C23 -4.3891 7.8295 5.3426 C.3 1 ****1 -0.0394 29 H -3.7426 -1.2671 -3.7105 H 1 ****1 0.0619 30 H -3.9183 1.1511 -3.6980 H 1 ****1 0.0618 31 H -2.6122 2.4575 -2.1320 H 1 ****1 0.0637 32 H -2.2202 -2.3728 -2.1776 H 1 ****1 0.0655 33 H 0.8918 -1.0513 0.7483 H 1 ****1 0.0795 34 H 1.0184 -0.4268 -0.9444 H 1 ****1 0.0795 35 H -3.2770 2.4664 0.4288 H 1 ****1 0.0636 36 H -3.8685 4.7423 1.0130 H 1 ****1 0.0626 37 H 0.1174 5.9334 0.3815 H 1 ****1 0.0626 38 H 0.7204 3.6433 -0.1452 H 1 ****1 0.0636 39 H -3.8046 6.3139 2.2909 H 1 ****1 0.1493 40 H -3.5603 9.1160 1.6631 H 1 ****1 0.0512 41 H -3.0084 8.6782 3.2708 H 1 ****1 0.0512 42 H -5.8665 8.8606 1.0455 H 1 ****1 0.0621 43 H -8.1842 8.9194 1.7377 H 1 ****1 0.0618 44 H -8.7666 8.5073 4.0543 H 1 ****1 0.0618 45 H -7.0347 8.0011 5.6664 H 1 ****1 0.0620 46 H -4.8694 7.6469 6.2812 H 1 ****1 0.0278 47 H -3.7233 8.6616 5.4386 H 1 ****1 0.0278 48 H -3.8355 6.9617 5.0505 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 22 ar 31 27 28 1 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 26 45 1 49 28 46 1 50 28 47 1 51 28 48 1 @MOLECULE DC-LH-0001017 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6517 -0.4087 -4.0273 C.ar 1 ****1 -0.0582 2 C2 -1.6039 0.9815 -4.0494 C.ar 1 ****1 -0.0598 3 C3 -1.1837 1.6839 -2.9171 C.ar 1 ****1 -0.0364 4 C4 -0.8126 1.0064 -1.7428 C.ar 1 ****1 0.0830 5 C5 -0.8080 -0.3941 -1.7621 C.ar 1 ****1 0.1428 6 C6 -1.2533 -1.0972 -2.8835 C.ar 1 ****1 -0.0181 7 N1 -0.4117 1.6838 -0.5538 N.am 1 ****1 -0.2340 8 C7 0.2097 0.9780 0.4778 C.2 1 ****1 0.2619 9 C8 0.5034 -0.4778 0.1384 C.3 1 ****1 0.1661 10 O1 -0.4232 -1.1552 -0.6921 O.3 1 ****1 -0.4809 11 O2 0.5543 1.4521 1.5618 O.2 1 ****1 -0.2712 12 C9 -0.7592 3.0509 -0.3722 C.ar 1 ****1 0.0416 13 C10 -2.0853 3.4794 -0.5449 C.ar 1 ****1 -0.0392 14 C11 -2.4351 4.8163 -0.3318 C.ar 1 ****1 -0.0479 15 C12 -1.4558 5.7427 0.0397 C.ar 1 ****1 0.0368 16 C13 -0.1349 5.3164 0.2352 C.ar 1 ****1 -0.0479 17 C14 0.2071 3.9756 0.0417 C.ar 1 ****1 -0.0392 18 C15 -1.8531 7.1580 0.2616 C.2 1 ****1 0.2443 19 O3 -2.9773 7.4373 0.6563 O.2 1 ****1 -0.2702 20 N2 -0.8885 8.0978 -0.0290 N.am 1 ****1 -0.3072 21 C16 -1.1159 9.5065 0.1827 C.3 1 ****1 0.0371 22 C17 0.1490 10.2937 -0.0697 C.ar 1 ****1 -0.0301 23 C18 1.0398 10.4632 1.0103 C.ar 1 ****1 -0.0571 24 C19 2.2451 11.1484 0.8565 C.ar 1 ****1 -0.0612 25 C20 2.5904 11.6682 -0.3836 C.ar 1 ****1 -0.0588 26 C21 1.7313 11.4979 -1.4675 C.ar 1 ****1 -0.0501 27 C22 0.5062 10.8167 -1.3301 C.ar 1 ****1 -0.0542 28 C23 -0.3220 10.6540 -2.5758 C.3 1 ****1 -0.0397 29 H -1.9814 -0.9285 -4.8557 H 1 ****1 0.0619 30 H -1.8787 1.4938 -4.9021 H 1 ****1 0.0618 31 H -1.1453 2.7149 -2.9432 H 1 ****1 0.0637 32 H -1.2874 -2.1285 -2.8649 H 1 ****1 0.0655 33 H 0.5608 -1.0168 1.0609 H 1 ****1 0.0795 34 H 1.4088 -0.4478 -0.4311 H 1 ****1 0.0795 35 H -2.8084 2.8012 -0.8317 H 1 ****1 0.0636 36 H -3.4148 5.1189 -0.4484 H 1 ****1 0.0626 37 H 0.5874 5.9951 0.5229 H 1 ****1 0.0626 38 H 1.1776 3.6651 0.2049 H 1 ****1 0.0636 39 H -0.0223 7.8004 -0.3901 H 1 ****1 0.1493 40 H -1.4322 9.6637 1.1927 H 1 ****1 0.0512 41 H -1.8710 9.8399 -0.4982 H 1 ****1 0.0512 42 H 0.7950 10.0722 1.9334 H 1 ****1 0.0621 43 H 2.8784 11.2687 1.6624 H 1 ****1 0.0618 44 H 3.4795 12.1785 -0.5023 H 1 ****1 0.0620 45 H -0.1219 10.7018 -2.1409 H 1 ****1 0.0623 46 H -0.2929 10.9009 -3.6164 H 1 ****1 0.0278 47 H -1.1814 11.1056 -2.1259 H 1 ****1 0.0278 48 H -0.3773 9.5914 -2.4628 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 28 1 31 27 22 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 27 45 1 49 28 46 1 50 28 47 1 51 28 48 1 @MOLECULE DC-LH-0001018 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0622 -0.6127 -3.2943 C.ar 1 ****1 -0.0582 2 C2 -2.9365 0.7676 -3.4254 C.ar 1 ****1 -0.0598 3 C3 -2.1980 1.4951 -2.4881 C.ar 1 ****1 -0.0364 4 C4 -1.5609 0.8471 -1.4160 C.ar 1 ****1 0.0830 5 C5 -1.6420 -0.5492 -1.3425 C.ar 1 ****1 0.1428 6 C6 -2.4198 -1.2710 -2.2479 C.ar 1 ****1 -0.0181 7 N1 -0.8182 1.5485 -0.4201 N.am 1 ****1 -0.2340 8 C7 0.0295 0.8438 0.4398 C.2 1 ****1 0.2619 9 C8 0.1612 -0.6327 0.0876 C.3 1 ****1 0.1661 10 O1 -1.0193 -1.2772 -0.3644 O.3 1 ****1 -0.4809 11 O2 0.6611 1.3279 1.3802 O.2 1 ****1 -0.2712 12 C9 -1.1135 2.9152 -0.1604 C.ar 1 ****1 0.0416 13 C10 -2.4447 3.3240 0.0126 C.ar 1 ****1 -0.0392 14 C11 -2.7434 4.6408 0.3553 C.ar 1 ****1 -0.0479 15 C12 -1.7134 5.5701 0.5305 C.ar 1 ****1 0.0368 16 C13 -0.3844 5.1833 0.3243 C.ar 1 ****1 -0.0479 17 C14 -0.0859 3.8530 0.0039 C.ar 1 ****1 -0.0392 18 C15 -2.0222 6.9678 0.9408 C.2 1 ****1 0.2443 19 O3 -1.3152 7.8952 0.5818 O.2 1 ****1 -0.2702 20 N2 -3.1318 7.1027 1.7506 N.am 1 ****1 -0.3072 21 C16 -3.5575 8.3855 2.2518 C.3 1 ****1 0.0372 22 C17 -5.0505 8.3947 2.4609 C.ar 1 ****1 -0.0289 23 C18 -5.6132 7.9971 3.6832 C.ar 1 ****1 -0.0570 24 C19 -6.9988 8.0128 3.8654 C.ar 1 ****1 -0.0601 25 C20 -7.8365 8.4152 2.8253 C.ar 1 ****1 -0.0434 26 C21 -7.2860 8.7891 1.6016 C.ar 1 ****1 0.0413 27 C22 -5.9039 8.7734 1.4128 C.ar 1 ****1 -0.0387 28 Cl1 -8.3188 9.2793 0.3154 Cl 1 ****1 -0.0835 29 H -3.6299 -1.1469 -3.9706 H 1 ****1 0.0619 30 H -3.3890 1.2539 -4.2152 H 1 ****1 0.0618 31 H -2.1195 2.5196 -2.5844 H 1 ****1 0.0637 32 H -2.5195 -2.2928 -2.1426 H 1 ****1 0.0655 33 H 0.4998 -1.1479 0.9621 H 1 ****1 0.0795 34 H 0.8415 -0.6705 -0.7374 H 1 ****1 0.0795 35 H -3.2094 2.6429 -0.1153 H 1 ****1 0.0636 36 H -3.7260 4.9307 0.4799 H 1 ****1 0.0626 37 H 0.3747 5.8774 0.4081 H 1 ****1 0.0626 38 H 0.8973 3.5618 -0.1119 H 1 ****1 0.0636 39 H -3.6472 6.2997 1.9930 H 1 ****1 0.1493 40 H -3.2949 9.1453 1.5457 H 1 ****1 0.0512 41 H -3.0732 8.5724 3.1875 H 1 ****1 0.0512 42 H -4.9990 7.6906 4.4538 H 1 ****1 0.0621 43 H -7.4026 7.7264 4.7709 H 1 ****1 0.0618 44 H -8.8592 8.4358 2.9617 H 1 ****1 0.0632 45 H -5.5072 9.0414 0.4986 H 1 ****1 0.0635 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 28 1 31 27 22 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 25 44 1 48 27 45 1 @MOLECULE DC-LH-0001019 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6697 -0.3304 -4.1923 C.ar 1 ****1 -0.0582 2 C2 -2.6234 1.0568 -4.0840 C.ar 1 ****1 -0.0598 3 C3 -2.0489 1.6516 -2.9583 C.ar 1 ****1 -0.0364 4 C4 -1.5152 0.8676 -1.9219 C.ar 1 ****1 0.0830 5 C5 -1.5174 -0.5251 -2.0770 C.ar 1 ****1 0.1428 6 C6 -2.1164 -1.1216 -3.1880 C.ar 1 ****1 -0.0181 7 N1 -0.9458 1.4305 -0.7437 N.am 1 ****1 -0.2340 8 C7 -0.1942 0.6343 0.1215 C.2 1 ****1 0.2619 9 C8 0.0516 -0.7757 -0.3995 C.3 1 ****1 0.1661 10 O1 -0.9863 -1.3812 -1.1505 O.3 1 ****1 -0.4809 11 O2 0.2930 1.0066 1.1905 O.2 1 ****1 -0.2712 12 C9 -1.2245 2.7797 -0.4030 C.ar 1 ****1 0.0416 13 C10 -2.5504 3.2287 -0.2820 C.ar 1 ****1 -0.0392 14 C11 -2.8187 4.5499 0.0968 C.ar 1 ****1 -0.0479 15 C12 -1.7662 5.4399 0.3342 C.ar 1 ****1 0.0368 16 C13 -0.4431 4.9901 0.2228 C.ar 1 ****1 -0.0479 17 C14 -0.1762 3.6654 -0.1325 C.ar 1 ****1 -0.0392 18 C15 -2.0715 6.8389 0.7401 C.2 1 ****1 0.2443 19 O3 -3.0918 7.0980 1.3652 O.2 1 ****1 -0.2702 20 N2 -1.1557 7.7902 0.3357 N.am 1 ****1 -0.3072 21 C16 -1.3345 9.1847 0.6578 C.3 1 ****1 0.0371 22 C17 -0.2121 10.0294 0.1062 C.ar 1 ****1 -0.0303 23 C18 0.9518 10.2462 0.8568 C.ar 1 ****1 -0.0568 24 C19 1.9798 11.0579 0.3646 C.ar 1 ****1 -0.0585 25 C20 1.8651 11.6675 -0.8892 C.ar 1 ****1 -0.0504 26 C21 0.7220 11.4197 -1.6583 C.ar 1 ****1 -0.0585 27 C22 -0.3058 10.6076 -1.1670 C.ar 1 ****1 -0.0568 28 C23 2.9574 12.5448 -1.4266 C.3 1 ****1 -0.0397 29 H -3.1124 -0.7711 -5.0137 H 1 ****1 0.0619 30 H -3.0138 1.6460 -4.8359 H 1 ****1 0.0618 31 H -2.0161 2.6806 -2.8869 H 1 ****1 0.0637 32 H -2.1494 -2.1501 -3.2654 H 1 ****1 0.0655 33 H 0.2436 -1.4020 0.4465 H 1 ****1 0.0795 34 H 0.8658 -0.6766 -1.0866 H 1 ****1 0.0795 35 H -3.3309 2.5812 -0.4735 H 1 ****1 0.0636 36 H -3.7950 4.8675 0.2011 H 1 ****1 0.0626 37 H 0.3374 5.6405 0.4040 H 1 ****1 0.0626 38 H 0.8006 3.3384 -0.1957 H 1 ****1 0.0636 39 H -0.3661 7.5113 -0.1820 H 1 ****1 0.1493 40 H -1.3617 9.2949 1.7217 H 1 ****1 0.0512 41 H -2.2512 9.5158 0.2163 H 1 ****1 0.0512 42 H 1.0516 9.8021 1.7829 H 1 ****1 0.0621 43 H 2.8293 11.2080 0.9311 H 1 ****1 0.0620 44 H 0.6367 11.8401 -2.5968 H 1 ****1 0.0620 45 H -1.1409 10.4328 -1.7476 H 1 ****1 0.0621 46 H 3.7437 12.6182 -0.7046 H 1 ****1 0.0278 47 H 2.5654 13.5200 -1.6272 H 1 ****1 0.0278 48 H 3.3420 12.1220 -2.3311 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 28 1 30 26 27 ar 31 27 22 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 26 44 1 48 27 45 1 49 28 46 1 50 28 47 1 51 28 48 1 @MOLECULE DC-LH-0001020 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4813 -0.4366 0.5177 C.ar 1 ****1 -0.0582 2 C2 1.9566 0.6117 1.2696 C.ar 1 ****1 -0.0598 3 C3 0.7633 1.2275 0.8802 C.ar 1 ****1 -0.0364 4 C4 0.0806 0.8052 -0.2706 C.ar 1 ****1 0.0830 5 C5 0.5788 -0.3096 -0.9608 C.ar 1 ****1 0.1428 6 C6 1.7879 -0.9034 -0.5960 C.ar 1 ****1 -0.0181 7 N1 -1.1141 1.4348 -0.7380 N.am 1 ****1 -0.2340 8 C7 -1.9211 0.7691 -1.6663 C.2 1 ****1 0.2619 9 C8 -1.4677 -0.6640 -1.9397 C.3 1 ****1 0.1661 10 O1 -0.0647 -0.8575 -2.0388 O.3 1 ****1 -0.4809 11 O2 -2.9331 1.2277 -2.1960 O.2 1 ****1 -0.2712 12 C9 -1.3897 2.7828 -0.3599 C.ar 1 ****1 0.0416 13 C10 -2.6480 3.1490 0.1349 C.ar 1 ****1 -0.0392 14 C11 -2.8959 4.4653 0.5590 C.ar 1 ****1 -0.0479 15 C12 -1.8990 5.4368 0.4656 C.ar 1 ****1 0.0368 16 C13 -0.6579 5.0936 -0.0896 C.ar 1 ****1 -0.0479 17 C14 -0.4059 3.7758 -0.4905 C.ar 1 ****1 -0.0392 18 C15 -2.0993 6.8558 0.9010 C.2 1 ****1 0.2443 19 O3 -1.4671 7.7591 0.3709 O.2 1 ****1 -0.2702 20 N2 -2.9814 7.0517 1.9450 N.am 1 ****1 -0.3072 21 C16 -3.2452 8.3777 2.4653 C.3 1 ****1 0.0371 22 C17 -3.5893 8.3299 3.9321 C.ar 1 ****1 -0.0301 23 C18 -4.9094 8.1659 4.3714 C.ar 1 ****1 -0.0536 24 C19 -5.2015 8.1498 5.7402 C.ar 1 ****1 -0.0196 25 C20 -4.1842 8.3079 6.6833 C.ar 1 ****1 0.1201 26 C21 -2.8635 8.4190 6.2524 C.ar 1 ****1 -0.0196 27 C22 -2.5687 8.4281 4.8870 C.ar 1 ****1 -0.0536 28 O4 -4.5754 8.3023 7.9952 O.3 1 ****1 -0.4951 29 C23 -3.7644 9.0886 8.8656 C.3 1 ****1 0.0788 30 H 3.3809 -0.8660 0.7851 H 1 ****1 0.0619 31 H 2.4499 0.9349 2.1165 H 1 ****1 0.0618 32 H 0.3803 2.0013 1.4455 H 1 ****1 0.0637 33 H 2.1673 -1.6868 -1.1505 H 1 ****1 0.0655 34 H -1.9089 -0.9780 -2.8626 H 1 ****1 0.0795 35 H -1.7820 -1.2362 -1.0919 H 1 ****1 0.0795 36 H -3.4005 2.4448 0.1886 H 1 ****1 0.0636 37 H -3.8211 4.7151 0.9419 H 1 ****1 0.0626 38 H 0.0720 5.8144 -0.2030 H 1 ****1 0.0626 39 H 0.5150 3.5313 -0.8871 H 1 ****1 0.0636 40 H -3.4393 6.2763 2.3429 H 1 ****1 0.1493 41 H -4.0654 8.8064 1.9283 H 1 ****1 0.0512 42 H -2.3630 8.9709 2.3436 H 1 ****1 0.0512 43 H -5.6701 8.0563 3.6827 H 1 ****1 0.0622 44 H -6.1758 8.0201 6.0546 H 1 ****1 0.0654 45 H -2.1012 8.4948 6.9439 H 1 ****1 0.0654 46 H -1.5874 8.5080 4.5778 H 1 ****1 0.0622 47 H -4.1449 9.0231 9.8636 H 1 ****1 0.0660 48 H -3.7812 10.1089 8.5438 H 1 ****1 0.0660 49 H -2.7588 8.7238 8.8426 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 28 1 30 26 27 ar 31 27 22 ar 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 9 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 23 43 1 47 24 44 1 48 26 45 1 49 27 46 1 50 29 47 1 51 29 48 1 52 29 49 1 @MOLECULE DC-LH-0001021 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.6387 -1.5186 -2.6130 C.ar 1 ****1 -0.0582 2 C2 -3.9362 -0.1733 -2.8102 C.ar 1 ****1 -0.0598 3 C3 -2.9979 0.8058 -2.4745 C.ar 1 ****1 -0.0364 4 C4 -1.7527 0.4524 -1.9272 C.ar 1 ****1 0.0830 5 C5 -1.4393 -0.9084 -1.8192 C.ar 1 ****1 0.1428 6 C6 -2.3868 -1.8869 -2.1240 C.ar 1 ****1 -0.0181 7 N1 -0.7970 1.4195 -1.4945 N.am 1 ****1 -0.2340 8 C7 0.5152 1.0240 -1.2213 C.2 1 ****1 0.2619 9 C8 0.8069 -0.4213 -1.6014 C.3 1 ****1 0.1661 10 O1 -0.2292 -1.3608 -1.3662 O.3 1 ****1 -0.4809 11 O2 1.4005 1.7472 -0.7622 O.2 1 ****1 -0.2712 12 C9 -1.2312 2.7295 -1.1432 C.ar 1 ****1 0.0416 13 C10 -2.3452 2.9135 -0.3095 C.ar 1 ****1 -0.0392 14 C11 -2.7504 4.1973 0.0672 C.ar 1 ****1 -0.0479 15 C12 -2.0558 5.3160 -0.4015 C.ar 1 ****1 0.0368 16 C13 -0.9226 5.1368 -1.2018 C.ar 1 ****1 -0.0479 17 C14 -0.5071 3.8505 -1.5652 C.ar 1 ****1 -0.0392 18 C15 -2.5383 6.6748 -0.0217 C.2 1 ****1 0.2443 19 O3 -3.1404 6.8531 1.0308 O.2 1 ****1 -0.2702 20 N2 -2.3043 7.6739 -0.9456 N.am 1 ****1 -0.3072 21 C16 -2.7704 9.0198 -0.7131 C.3 1 ****1 0.0371 22 C17 -2.4352 9.9274 -1.8755 C.ar 1 ****1 -0.0301 23 C18 -1.1942 10.5831 -1.9247 C.ar 1 ****1 -0.0544 24 C19 -0.8940 11.4562 -2.9725 C.ar 1 ****1 -0.0261 25 C20 -1.8255 11.6632 -3.9823 C.ar 1 ****1 0.1234 26 C21 -3.0464 10.9999 -3.9718 C.ar 1 ****1 -0.0261 27 C22 -3.3507 10.1280 -2.9224 C.ar 1 ****1 -0.0544 28 F1 -1.5442 12.5158 -4.9765 F 1 ****1 -0.2055 29 H -4.3432 -2.2413 -2.8284 H 1 ****1 0.0619 30 H -4.8497 0.1008 -3.2044 H 1 ****1 0.0618 31 H -3.2220 1.8010 -2.6303 H 1 ****1 0.0637 32 H -2.1601 -2.8844 -1.9870 H 1 ****1 0.0655 33 H 1.6641 -0.7370 -1.0441 H 1 ****1 0.0795 34 H 0.9440 -0.4120 -2.6625 H 1 ****1 0.0795 35 H -2.8707 2.0924 0.0290 H 1 ****1 0.0636 36 H -3.5628 4.3191 0.6918 H 1 ****1 0.0626 37 H -0.3893 5.9584 -1.5265 H 1 ****1 0.0626 38 H 0.3366 3.7282 -2.1467 H 1 ****1 0.0636 39 H -1.8133 7.4656 -1.7731 H 1 ****1 0.1493 40 H -2.3057 9.4013 0.1720 H 1 ****1 0.0512 41 H -3.8343 8.9936 -0.6016 H 1 ****1 0.0512 42 H -0.4984 10.4183 -1.1805 H 1 ****1 0.0622 43 H 0.0146 11.9450 -2.9966 H 1 ****1 0.0646 44 H -3.7250 11.1501 -4.7348 H 1 ****1 0.0646 45 H -4.2537 9.6285 -2.9165 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 28 1 30 26 27 ar 31 27 22 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 26 44 1 48 27 45 1 @MOLECULE DC-LH-0001022 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1393 -0.4086 -3.8029 C.ar 1 ****1 -0.0582 2 C2 -3.0960 0.9799 -3.7166 C.ar 1 ****1 -0.0598 3 C3 -2.4303 1.5958 -2.6522 C.ar 1 ****1 -0.0364 4 C4 -1.7880 0.8300 -1.6642 C.ar 1 ****1 0.0830 5 C5 -1.8039 -0.5650 -1.7959 C.ar 1 ****1 0.1428 6 C6 -2.4989 -1.1818 -2.8377 C.ar 1 ****1 -0.0181 7 N1 -1.0867 1.4093 -0.5668 N.am 1 ****1 -0.2340 8 C7 -0.2338 0.6298 0.2140 C.2 1 ****1 0.2619 9 C8 -0.0700 -0.7968 -0.2878 C.3 1 ****1 0.1661 10 O1 -1.1903 -1.4046 -0.9060 O.3 1 ****1 -0.4809 11 O2 0.3900 1.0257 1.2002 O.2 1 ****1 -0.2712 12 C9 -1.3174 2.7631 -0.2139 C.ar 1 ****1 0.0416 13 C10 -2.6185 3.2150 0.0482 C.ar 1 ****1 -0.0392 14 C11 -2.8411 4.5334 0.4493 C.ar 1 ****1 -0.0479 15 C12 -1.7610 5.4106 0.5988 C.ar 1 ****1 0.0368 16 C13 -0.4604 4.9634 0.3367 C.ar 1 ****1 -0.0479 17 C14 -0.2394 3.6412 -0.0556 C.ar 1 ****1 -0.0392 18 C15 -1.9531 6.8268 1.0130 C.2 1 ****1 0.2443 19 O3 -1.1696 7.6862 0.6383 O.2 1 ****1 -0.2702 20 N2 -3.0253 7.0781 1.8411 N.am 1 ****1 -0.3072 21 C16 -3.3151 8.4142 2.3062 C.3 1 ****1 0.0371 22 C17 -3.9893 8.3855 3.6550 C.ar 1 ****1 -0.0302 23 C18 -3.3298 7.8336 4.7655 C.ar 1 ****1 -0.0557 24 C19 -3.9401 7.8241 6.0220 C.ar 1 ****1 -0.0431 25 C20 -5.2113 8.3713 6.1769 C.ar 1 ****1 0.0410 26 C21 -5.8795 8.9216 5.0852 C.ar 1 ****1 -0.0431 27 C22 -5.2707 8.9280 3.8273 C.ar 1 ****1 -0.0557 28 Cl1 -5.9612 8.3689 7.7254 Cl 1 ****1 -0.0835 29 H -3.6442 -0.8636 -4.5795 H 1 ****1 0.0619 30 H -3.5559 1.5557 -4.4391 H 1 ****1 0.0618 31 H -2.4104 2.6258 -2.5915 H 1 ****1 0.0637 32 H -2.5382 -2.2116 -2.8926 H 1 ****1 0.0655 33 H 0.2011 -1.4027 0.5513 H 1 ****1 0.0795 34 H 0.6662 -0.7311 -1.0615 H 1 ****1 0.0795 35 H -3.4165 2.5691 -0.0561 H 1 ****1 0.0636 36 H -3.8018 4.8611 0.6357 H 1 ****1 0.0626 37 H 0.3365 5.6119 0.4337 H 1 ****1 0.0626 38 H 0.7227 3.3107 -0.2295 H 1 ****1 0.0636 39 H -3.6046 6.3329 2.1210 H 1 ****1 0.1493 40 H -3.9613 8.8966 1.6028 H 1 ****1 0.0512 41 H -2.3932 8.9494 2.3985 H 1 ****1 0.0512 42 H -2.3861 7.4317 4.6522 H 1 ****1 0.0621 43 H -3.4508 7.4131 6.8324 H 1 ****1 0.0632 44 H -6.8223 9.3238 5.2052 H 1 ****1 0.0632 45 H -5.7678 9.3349 3.0196 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 28 1 30 26 27 ar 31 27 22 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 21 40 1 44 21 41 1 45 23 42 1 46 24 43 1 47 26 44 1 48 27 45 1 @MOLECULE DC-LH-0001023 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.5840 -0.5600 -3.4978 C.ar 1 ****1 -0.0582 2 C2 -3.4259 0.8220 -3.5482 C.ar 1 ****1 -0.0598 3 C3 -2.6235 1.4680 -2.6049 C.ar 1 ****1 -0.0364 4 C4 -1.9678 0.7396 -1.5981 C.ar 1 ****1 0.0830 5 C5 -2.0849 -0.6557 -1.6053 C.ar 1 ****1 0.1428 6 C6 -2.9141 -1.2997 -2.5250 C.ar 1 ****1 -0.0181 7 N1 -1.1658 1.3632 -0.5979 N.am 1 ****1 -0.2340 8 C7 -0.3002 0.5933 0.1813 C.2 1 ****1 0.2619 9 C8 -0.2398 -0.8717 -0.2375 C.3 1 ****1 0.1661 10 O1 -1.4460 -1.4586 -0.6995 O.3 1 ****1 -0.4809 11 O2 0.3989 1.0160 1.1032 O.2 1 ****1 -0.2712 12 C9 -1.3898 2.7303 -0.2767 C.ar 1 ****1 0.0416 13 C10 -2.6913 3.1870 -0.0136 C.ar 1 ****1 -0.0392 14 C11 -2.9219 4.5143 0.3498 C.ar 1 ****1 -0.0479 15 C12 -1.8488 5.4040 0.4628 C.ar 1 ****1 0.0368 16 C13 -0.5507 4.9628 0.1771 C.ar 1 ****1 -0.0479 17 C14 -0.3199 3.6257 -0.1682 C.ar 1 ****1 -0.0392 18 C15 -2.0535 6.8180 0.8885 C.2 1 ****1 0.2443 19 O3 -1.2954 7.6964 0.5084 O.2 1 ****1 -0.2702 20 N2 -3.1135 7.0378 1.7440 N.am 1 ****1 -0.3072 21 C16 -3.3737 8.3487 2.2933 C.3 1 ****1 0.0371 22 C17 -4.5592 8.3259 3.2272 C.ar 1 ****1 -0.0303 23 C18 -5.8289 7.9568 2.7587 C.ar 1 ****1 -0.0565 24 C19 -6.9313 7.9471 3.6177 C.ar 1 ****1 -0.0498 25 C20 -6.7895 8.3149 4.9629 C.ar 1 ****1 0.0548 26 C21 -5.5194 8.6824 5.4320 C.ar 1 ****1 -0.0498 27 C22 -4.4157 8.6853 4.5737 C.ar 1 ****1 -0.0565 28 C23 -7.9735 8.3289 5.8988 C.3 1 ****1 0.4174 29 F1 -9.1423 7.9563 5.3053 F 1 ****1 -0.1659 30 F2 -7.8108 7.4890 6.9585 F 1 ****1 -0.1659 31 F3 -8.2034 9.5616 6.4307 F 1 ****1 -0.1659 32 H -4.1958 -1.0358 -4.1793 H 1 ****1 0.0619 33 H -3.9016 1.3694 -4.2824 H 1 ****1 0.0618 34 H -2.5109 2.4929 -2.6479 H 1 ****1 0.0637 35 H -3.0312 -2.3242 -2.4846 H 1 ****1 0.0655 36 H 0.0905 -1.4363 0.6093 H 1 ****1 0.0795 37 H 0.4207 -0.8936 -1.0790 H 1 ****1 0.0795 38 H -3.4863 2.5335 -0.0900 H 1 ****1 0.0636 39 H -3.8837 4.8392 0.5351 H 1 ****1 0.0626 40 H 0.2389 5.6259 0.2211 H 1 ****1 0.0626 41 H 0.6433 3.2991 -0.3433 H 1 ****1 0.0636 42 H -3.7036 6.2874 1.9846 H 1 ****1 0.1493 43 H -3.5740 9.0290 1.4921 H 1 ****1 0.0512 44 H -2.5129 8.6599 2.8475 H 1 ****1 0.0512 45 H -5.9503 7.6895 1.7694 H 1 ****1 0.0621 46 H -7.8573 7.6668 3.2587 H 1 ****1 0.0623 47 H -5.3985 8.9532 6.4205 H 1 ****1 0.0623 48 H -3.4873 8.9547 4.9351 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 10 5 1 14 12 13 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 17 12 ar 21 18 19 2 22 18 20 am 23 20 21 1 24 21 22 1 25 22 23 ar 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 25 28 1 30 26 27 ar 31 27 22 ar 32 28 29 1 33 28 30 1 34 28 31 1 35 1 32 1 36 2 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 23 45 1 49 24 46 1 50 26 47 1 51 27 48 1 @MOLECULE DC-LH-0001024 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4043 -1.0911 0.0839 C.ar 1 ****1 -0.0582 2 C2 2.5551 0.2463 0.4368 C.ar 1 ****1 -0.0598 3 C3 1.4365 1.0797 0.5101 C.ar 1 ****1 -0.0364 4 C4 0.1515 0.5901 0.2200 C.ar 1 ****1 0.0830 5 C5 0.0150 -0.7722 -0.0743 C.ar 1 ****1 0.1432 6 C6 1.1331 -1.6014 -0.1712 C.ar 1 ****1 -0.0180 7 N1 -1.0147 1.4112 0.2343 N.am 1 ****1 -0.2337 8 C7 -2.2863 0.8269 0.1937 C.2 1 ****1 0.2647 9 C8 -2.2513 -0.6981 0.3705 C.3 1 ****1 0.1736 10 O1 -1.1974 -1.3581 -0.3236 O.3 1 ****1 -0.4780 11 O2 -3.3437 1.4515 0.0969 O.2 1 ****1 -0.2708 12 C9 -0.8753 2.8224 0.1627 C.ar 1 ****1 0.0416 13 C10 -1.5478 3.6375 1.0769 C.ar 1 ****1 -0.0391 14 C11 -1.3834 5.0219 1.0326 C.ar 1 ****1 -0.0460 15 C12 -0.5734 5.6127 0.0531 C.ar 1 ****1 0.0591 16 C13 0.0744 4.8042 -0.8859 C.ar 1 ****1 -0.0460 17 C14 -0.0787 3.4157 -0.8301 C.ar 1 ****1 -0.0391 18 C15 -0.3852 7.0903 -0.0164 C.2 1 ****1 0.3389 19 O3 0.3251 7.6606 -0.8220 O.2 1 ****1 -0.2450 20 C16 -3.5592 -1.3395 -0.0798 C.3 1 ****1 -0.0190 21 O4 -1.1208 7.6722 0.9689 O.3 1 ****1 -0.4645 22 C17 -1.0237 9.0872 1.0428 C.3 1 ****1 0.0820 23 H 3.2318 -1.7035 0.0112 H 1 ****1 0.0619 24 H 3.4934 0.6226 0.6445 H 1 ****1 0.0618 25 H 1.5553 2.0684 0.7811 H 1 ****1 0.0637 26 H 1.0184 -2.5933 -0.4319 H 1 ****1 0.0655 27 H -2.0871 -0.8255 1.4201 H 1 ****1 0.0829 28 H -2.1670 3.2147 1.7860 H 1 ****1 0.0636 29 H -1.8623 5.6164 1.7271 H 1 ****1 0.0626 30 H 0.6637 5.2311 -1.6178 H 1 ****1 0.0626 31 H 0.3985 2.8208 -1.5253 H 1 ****1 0.0636 32 H -3.6859 -1.1905 -1.1318 H 1 ****1 0.0270 33 H -4.3762 -0.8900 0.4450 H 1 ****1 0.0270 34 H -3.5334 -2.3882 0.1312 H 1 ****1 0.0270 35 H -1.6351 9.4453 1.8446 H 1 ****1 0.0661 36 H -1.3572 9.5162 0.1210 H 1 ****1 0.0661 37 H -0.0058 9.3662 1.2184 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 1 24 21 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 20 32 1 35 20 33 1 36 20 34 1 37 22 35 1 38 22 36 1 39 22 37 1 @MOLECULE DC-LH-0001025 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4175 -1.4630 -0.1805 C.ar 1 ****1 -0.0582 2 C2 2.7555 -0.1709 0.2112 C.ar 1 ****1 -0.0598 3 C3 1.7566 0.7905 0.3936 C.ar 1 ****1 -0.0364 4 C4 0.4033 0.4743 0.1866 C.ar 1 ****1 0.0830 5 C5 0.0826 -0.8462 -0.1561 C.ar 1 ****1 0.1432 6 C6 1.0794 -1.8003 -0.3673 C.ar 1 ****1 -0.0180 7 N1 -0.6522 1.4241 0.3368 N.am 1 ****1 -0.2337 8 C7 -1.9845 0.9894 0.3771 C.2 1 ****1 0.2647 9 C8 -2.1205 -0.5395 0.4635 C.3 1 ****1 0.1736 10 O1 -1.2054 -1.2694 -0.3463 O.3 1 ****1 -0.4780 11 O2 -2.9638 1.7365 0.4075 O.2 1 ****1 -0.2708 12 C9 -0.3598 2.8168 0.2943 C.ar 1 ****1 0.0416 13 C10 -0.8753 3.6822 1.2703 C.ar 1 ****1 -0.0393 14 C11 -0.5787 5.0502 1.2375 C.ar 1 ****1 -0.0511 15 C12 0.1972 5.5726 0.1955 C.ar 1 ****1 -0.0026 16 C13 0.7011 4.7195 -0.7892 C.ar 1 ****1 -0.0511 17 C14 0.4249 3.3514 -0.7381 C.ar 1 ****1 -0.0393 18 C15 0.5512 7.0141 0.1113 C.2 1 ****1 0.0717 19 O3 1.5928 7.4079 -0.3826 O.co2 1 ****1 -0.5446 20 C16 -3.5229 -0.9975 0.0763 C.3 1 ****1 -0.0190 21 O4 -0.3993 7.8408 0.5928 O.co2 1 ****1 -0.5446 22 H 3.1555 -2.1683 -0.3319 H 1 ****1 0.0619 23 H 3.7448 0.0779 0.3673 H 1 ****1 0.0618 24 H 2.0171 1.7459 0.6844 H 1 ****1 0.0637 25 H 0.8245 -2.7559 -0.6621 H 1 ****1 0.0655 26 H -1.9010 -0.7512 1.4892 H 1 ****1 0.0829 27 H -1.4785 3.3074 2.0192 H 1 ****1 0.0636 28 H -0.9318 5.6730 1.9808 H 1 ****1 0.0625 29 H 1.2781 5.1005 -1.5552 H 1 ****1 0.0625 30 H 0.8023 2.7270 -1.4680 H 1 ****1 0.0636 31 H -3.7014 -0.7679 -0.9534 H 1 ****1 0.0270 32 H -4.2437 -0.4922 0.6846 H 1 ****1 0.0270 33 H -3.6072 -2.0536 0.2261 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 ar 23 18 21 ar 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 20 31 1 34 20 32 1 35 20 33 1 @MOLECULE DC-LH-0001026 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3623 -1.5100 -0.4519 C.ar 1 ****1 -0.0582 2 C2 2.7540 -0.2396 -0.0397 C.ar 1 ****1 -0.0598 3 C3 1.7911 0.7332 0.2444 C.ar 1 ****1 -0.0364 4 C4 0.4209 0.4496 0.1198 C.ar 1 ****1 0.0830 5 C5 0.0488 -0.8516 -0.2417 C.ar 1 ****1 0.1432 6 C6 1.0075 -1.8162 -0.5560 C.ar 1 ****1 -0.0180 7 N1 -0.5996 1.4117 0.3873 N.am 1 ****1 -0.2337 8 C7 -1.9251 0.9954 0.5589 C.2 1 ****1 0.2647 9 C8 -2.0857 -0.5346 0.5734 C.3 1 ****1 0.1736 10 O1 -1.2594 -1.2412 -0.3459 O.3 1 ****1 -0.4780 11 O2 -2.8789 1.7524 0.7483 O.2 1 ****1 -0.2708 12 C9 -0.2754 2.7979 0.3746 C.ar 1 ****1 0.0416 13 C10 -0.6622 3.6280 1.4349 C.ar 1 ****1 -0.0392 14 C11 -0.3070 4.9826 1.4431 C.ar 1 ****1 -0.0479 15 C12 0.4074 5.5260 0.3690 C.ar 1 ****1 0.0366 16 C13 0.7686 4.7101 -0.7071 C.ar 1 ****1 -0.0479 17 C14 0.4249 3.3568 -0.7060 C.ar 1 ****1 -0.0392 18 C15 0.8286 6.9499 0.3385 C.2 1 ****1 0.2415 19 O3 1.8184 7.3120 -0.2798 O.2 1 ****1 -0.2704 20 C16 -3.5261 -0.9390 0.2769 C.3 1 ****1 -0.0190 21 N2 0.0381 7.8488 0.9988 N.am 1 ****1 -0.3253 22 H 3.0731 -2.2227 -0.6795 H 1 ****1 0.0619 23 H 3.7568 -0.0155 0.0564 H 1 ****1 0.0618 24 H 2.0909 1.6723 0.5498 H 1 ****1 0.0637 25 H 0.7127 -2.7556 -0.8653 H 1 ****1 0.0655 26 H -1.7830 -0.8062 1.5631 H 1 ****1 0.0829 27 H -1.2131 3.2382 2.2157 H 1 ****1 0.0636 28 H -0.5721 5.5805 2.2414 H 1 ****1 0.0626 29 H 1.2900 5.1087 -1.5036 H 1 ****1 0.0626 30 H 0.6883 2.7618 -1.5071 H 1 ****1 0.0636 31 H -3.7804 -0.6471 -0.7205 H 1 ****1 0.0270 32 H -4.1823 -0.4538 0.9689 H 1 ****1 0.0270 33 H -3.6260 -1.9998 0.3746 H 1 ****1 0.0270 34 H -0.7554 7.5377 1.4916 H 1 ****1 0.1453 35 H 0.2623 8.8073 0.9815 H 1 ****1 0.1453 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 1 22 1 25 2 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 20 31 1 34 20 32 1 35 20 33 1 36 21 34 1 37 21 35 1 @MOLECULE DC-LH-0001027 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4552 -1.8101 -0.1472 C.ar 1 ****1 -0.0582 2 C2 2.8645 -0.5756 0.3486 C.ar 1 ****1 -0.0598 3 C3 1.9245 0.4319 0.5872 C.ar 1 ****1 -0.0364 4 C4 0.5599 0.2204 0.3300 C.ar 1 ****1 0.0830 5 C5 0.1644 -1.0471 -0.1191 C.ar 1 ****1 0.1432 6 C6 1.1033 -2.0458 -0.3834 C.ar 1 ****1 -0.0180 7 N1 -0.4370 1.2190 0.5439 N.am 1 ****1 -0.2337 8 C7 -1.7928 0.8675 0.5394 C.2 1 ****1 0.2647 9 C8 -2.0300 -0.6486 0.4811 C.3 1 ****1 0.1736 10 O1 -1.1429 -1.3722 -0.3633 O.3 1 ****1 -0.4780 11 O2 -2.7251 1.6668 0.6427 O.2 1 ****1 -0.2708 12 C9 -0.0595 2.5868 0.6534 C.ar 1 ****1 0.0416 13 C10 0.7570 3.1885 -0.3159 C.ar 1 ****1 -0.0392 14 C11 1.0843 4.5448 -0.2255 C.ar 1 ****1 -0.0479 15 C12 0.6123 5.3147 0.8436 C.ar 1 ****1 0.0368 16 C13 -0.2164 4.7239 1.8048 C.ar 1 ****1 -0.0479 17 C14 -0.5573 3.3711 1.7017 C.ar 1 ****1 -0.0392 18 C15 0.9687 6.7612 0.8899 C.2 1 ****1 0.2438 19 O3 1.2706 7.3550 -0.1369 O.2 1 ****1 -0.2702 20 C16 -3.4479 -0.9613 0.0133 C.3 1 ****1 -0.0190 21 N2 0.9663 7.3517 2.1377 N.am 1 ****1 -0.3144 22 C17 1.3377 8.7345 2.2968 C.3 1 ****1 0.0004 23 H 3.1509 -2.5479 -0.3389 H 1 ****1 0.0619 24 H 3.8638 -0.4035 0.5405 H 1 ****1 0.0618 25 H 2.2376 1.3430 0.9572 H 1 ****1 0.0637 26 H 0.7956 -2.9586 -0.7537 H 1 ****1 0.0655 27 H -1.8534 -0.9678 1.4870 H 1 ****1 0.0829 28 H 1.1189 2.6257 -1.1016 H 1 ****1 0.0636 29 H 1.6763 4.9799 -0.9502 H 1 ****1 0.0626 30 H -0.5765 5.2873 2.5909 H 1 ****1 0.0626 31 H -1.1820 2.9467 2.4051 H 1 ****1 0.0636 32 H -3.5736 -0.6238 -0.9943 H 1 ****1 0.0270 33 H -4.1508 -0.4619 0.6469 H 1 ****1 0.0270 34 H -3.6139 -2.0173 0.0590 H 1 ****1 0.0270 35 H 0.7081 6.8226 2.9268 H 1 ****1 0.1487 36 H 1.5860 9.1493 1.3422 H 1 ****1 0.0426 37 H 2.1847 8.8038 2.9470 H 1 ****1 0.0426 38 H 0.5183 9.2776 2.7195 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 1 23 1 26 2 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 20 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 @MOLECULE DC-LH-0001028 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1187 -0.3797 1.1939 C.ar 1 ****1 -0.0582 2 C2 2.1331 0.2926 1.9132 C.ar 1 ****1 -0.0598 3 C3 1.0034 0.7929 1.2590 C.ar 1 ****1 -0.0364 4 C4 0.8418 0.6181 -0.1238 C.ar 1 ****1 0.0830 5 C5 1.8029 -0.1345 -0.8102 C.ar 1 ****1 0.1432 6 C6 2.9540 -0.5942 -0.1715 C.ar 1 ****1 -0.0180 7 N1 -0.2724 1.1450 -0.8481 N.am 1 ****1 -0.2337 8 C7 -0.5500 0.6555 -2.1338 C.2 1 ****1 0.2647 9 C8 0.3179 -0.5619 -2.5107 C.3 1 ****1 0.1736 10 O1 1.6889 -0.4287 -2.1414 O.3 1 ****1 -0.4780 11 O2 -1.4296 1.0932 -2.8820 O.2 1 ****1 -0.2708 12 C9 -0.9378 2.3053 -0.3448 C.ar 1 ****1 0.0416 13 C10 -2.3350 2.3665 -0.2833 C.ar 1 ****1 -0.0392 14 C11 -2.9791 3.4920 0.2620 C.ar 1 ****1 -0.0479 15 C12 -2.2441 4.6116 0.6636 C.ar 1 ****1 0.0370 16 C13 -0.8454 4.5561 0.5881 C.ar 1 ****1 -0.0479 17 C14 -0.2008 3.4140 0.0979 C.ar 1 ****1 -0.0392 18 C15 -2.8598 5.8145 1.3045 C.2 1 ****1 0.2461 19 O3 -2.2111 6.3570 2.1988 O.2 1 ****1 -0.2700 20 C16 0.3009 -0.8579 -4.0060 C.3 1 ****1 -0.0190 21 N2 -4.1232 6.2944 0.9111 N.am 1 ****1 -0.3036 22 C17 -4.5938 7.4730 1.6280 C.3 1 ****1 0.0031 23 C18 -4.6280 6.1611 -0.4481 C.3 1 ****1 0.0031 24 H 3.9686 -0.7177 1.6720 H 1 ****1 0.0619 25 H 2.2372 0.4216 2.9318 H 1 ****1 0.0618 26 H 0.2813 1.2957 1.7984 H 1 ****1 0.0637 27 H 3.6810 -1.0916 -0.7090 H 1 ****1 0.0655 28 H -0.1310 -1.3601 -1.9572 H 1 ****1 0.0829 29 H -2.8976 1.5788 -0.6412 H 1 ****1 0.0636 30 H -4.0058 3.4914 0.3668 H 1 ****1 0.0626 31 H -0.2849 5.3657 0.8970 H 1 ****1 0.0626 32 H 0.8302 3.3873 0.0617 H 1 ****1 0.0636 33 H 0.7545 -0.0462 -4.5355 H 1 ****1 0.0270 34 H -0.7104 -0.9772 -4.3346 H 1 ****1 0.0270 35 H 0.8468 -1.7580 -4.1977 H 1 ****1 0.0270 36 H -4.1721 7.4845 2.6113 H 1 ****1 0.0428 37 H -5.6612 7.4454 1.6980 H 1 ****1 0.0428 38 H -4.2937 8.3545 1.1009 H 1 ****1 0.0428 39 H -4.2302 5.2719 -0.8907 H 1 ****1 0.0428 40 H -4.3287 7.0113 -1.0247 H 1 ****1 0.0428 41 H -5.6962 6.1021 -0.4276 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 21 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 20 33 1 36 20 34 1 37 20 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 @MOLECULE DC-LH-0001029 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3328 -0.8192 -3.0439 C.ar 1 ****1 -0.0582 2 C2 -3.3987 0.5708 -3.0318 C.ar 1 ****1 -0.0598 3 C3 -2.6323 1.3014 -2.1188 C.ar 1 ****1 -0.0364 4 C4 -1.7917 0.6514 -1.1997 C.ar 1 ****1 0.0830 5 C5 -1.7036 -0.7458 -1.2622 C.ar 1 ****1 0.1432 6 C6 -2.4853 -1.4785 -2.1566 C.ar 1 ****1 -0.0180 7 N1 -1.0022 1.3496 -0.2381 N.am 1 ****1 -0.2337 8 C7 0.0074 0.6808 0.4631 C.2 1 ****1 0.2647 9 C8 0.2635 -0.7454 -0.0453 C.3 1 ****1 0.1736 10 O1 -0.8925 -1.4761 -0.4363 O.3 1 ****1 -0.4780 11 O2 0.6892 1.1863 1.3574 O.2 1 ****1 -0.2708 12 C9 -1.3010 2.7045 0.0682 C.ar 1 ****1 0.0416 13 C10 -2.5946 3.0900 0.4507 C.ar 1 ****1 -0.0392 14 C11 -2.8701 4.4216 0.7760 C.ar 1 ****1 -0.0479 15 C12 -1.8543 5.3835 0.7209 C.ar 1 ****1 0.0368 16 C13 -0.5671 5.0041 0.3194 C.ar 1 ****1 -0.0479 17 C14 -0.2880 3.6685 0.0198 C.ar 1 ****1 -0.0392 18 C15 -2.1795 6.7934 1.0787 C.2 1 ****1 0.2441 19 O3 -3.3299 7.2040 0.9910 O.2 1 ****1 -0.2702 20 C16 0.9803 -1.5808 1.0113 C.3 1 ****1 -0.0190 21 N2 -1.1227 7.5600 1.5240 N.am 1 ****1 -0.3116 22 C17 -1.2938 8.9319 1.9488 C.3 1 ****1 0.0091 23 C18 -1.6127 9.0192 3.4290 C.3 1 ****1 -0.0495 24 H -3.9095 -1.3594 -3.7077 H 1 ****1 0.0619 25 H -4.0143 1.0632 -3.6978 H 1 ****1 0.0618 26 H -2.6849 2.3320 -2.1199 H 1 ****1 0.0637 27 H -2.4354 -2.5092 -2.1606 H 1 ****1 0.0655 28 H 0.8592 -0.5906 -0.9205 H 1 ****1 0.0829 29 H -3.3480 2.3859 0.4921 H 1 ****1 0.0636 30 H -3.8243 4.6961 1.0573 H 1 ****1 0.0626 31 H 0.1781 5.7142 0.2447 H 1 ****1 0.0626 32 H 0.6718 3.3910 -0.2389 H 1 ****1 0.0636 33 H 0.3424 -1.7045 1.8614 H 1 ****1 0.0270 34 H 1.8796 -1.0834 1.3095 H 1 ****1 0.0270 35 H 1.2218 -2.5403 0.6039 H 1 ****1 0.0270 36 H -0.2233 7.1606 1.5536 H 1 ****1 0.1490 37 H -2.0967 9.3702 1.3937 H 1 ****1 0.0459 38 H -0.3777 9.4554 1.7711 H 1 ****1 0.0459 39 H -2.5272 8.5007 3.6280 H 1 ****1 0.0245 40 H -1.7161 10.0460 3.7116 H 1 ****1 0.0245 41 H -0.8197 8.5725 3.9916 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 1 24 1 27 2 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 20 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 @MOLECULE DC-LH-0001030 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5032 -0.5288 -3.5751 C.ar 1 ****1 -0.0582 2 C2 -2.0037 0.7729 -3.5731 C.ar 1 ****1 -0.0598 3 C3 -1.6267 1.3809 -2.3720 C.ar 1 ****1 -0.0364 4 C4 -1.7226 0.6757 -1.1651 C.ar 1 ****1 0.0830 5 C5 -2.1243 -0.6638 -1.2012 C.ar 1 ****1 0.1432 6 C6 -2.5673 -1.2525 -2.3880 C.ar 1 ****1 -0.0180 7 N1 -1.3664 1.2463 0.1015 N.am 1 ****1 -0.2337 8 C7 -1.1034 0.4067 1.1914 C.2 1 ****1 0.2647 9 C8 -1.0283 -1.0749 0.7622 C.3 1 ****1 0.1736 10 O1 -2.1085 -1.4638 -0.0878 O.3 1 ****1 -0.4780 11 O2 -0.8890 0.7824 2.3576 O.2 1 ****1 -0.2708 12 C9 -1.4297 2.6597 0.2666 C.ar 1 ****1 0.0416 13 C10 -2.5666 3.3998 -0.0674 C.ar 1 ****1 -0.0392 14 C11 -2.6455 4.7656 0.2498 C.ar 1 ****1 -0.0479 15 C12 -1.5776 5.4228 0.8898 C.ar 1 ****1 0.0370 16 C13 -0.3949 4.7096 1.0671 C.ar 1 ****1 -0.0479 17 C14 -0.3364 3.3299 0.8263 C.ar 1 ****1 -0.0392 18 C15 -1.7810 6.8487 1.3218 C.2 1 ****1 0.2466 19 O3 -2.5800 7.5035 0.6547 O.2 1 ****1 -0.2700 20 C16 -0.9932 -2.0467 1.9396 C.3 1 ****1 -0.0190 21 N2 -1.1461 7.4037 2.4560 N.am 1 ****1 -0.2981 22 C17 -1.4869 8.7942 2.7923 C.3 1 ****1 0.0121 23 C18 -2.6649 8.8991 3.7505 C.3 1 ****1 -0.0493 24 C19 -0.2282 6.7466 3.3953 C.3 1 ****1 0.0121 25 C20 -0.8317 5.6312 4.2285 C.3 1 ****1 -0.0493 26 H -2.8256 -0.9560 -4.4575 H 1 ****1 0.0619 27 H -1.9119 1.2895 -4.4617 H 1 ****1 0.0618 28 H -1.2769 2.3518 -2.3743 H 1 ****1 0.0637 29 H -2.9388 -2.2153 -2.3845 H 1 ****1 0.0655 30 H -0.1043 -1.1347 0.2258 H 1 ****1 0.0829 31 H -3.3539 2.9396 -0.5505 H 1 ****1 0.0636 32 H -3.4984 5.2950 0.0104 H 1 ****1 0.0626 33 H 0.4538 5.2056 1.3813 H 1 ****1 0.0626 34 H 0.5196 2.8045 1.0636 H 1 ****1 0.0636 35 H -1.9162 -1.9887 2.4776 H 1 ****1 0.0270 36 H -0.1840 -1.7892 2.5906 H 1 ****1 0.0270 37 H -0.8547 -3.0433 1.5754 H 1 ****1 0.0270 38 H -1.7334 9.3134 1.8897 H 1 ****1 0.0462 39 H -0.6370 9.2248 3.2792 H 1 ****1 0.0462 40 H -3.5351 8.4761 3.2935 H 1 ****1 0.0245 41 H -2.8472 9.9281 3.9803 H 1 ****1 0.0245 42 H -2.4406 8.3668 4.6512 H 1 ****1 0.0245 43 H 0.1470 7.4920 4.0650 H 1 ****1 0.0462 44 H 0.5275 6.2868 2.7933 H 1 ****1 0.0462 45 H -1.6001 6.0310 4.8567 H 1 ****1 0.0245 46 H -0.0702 5.1871 4.8350 H 1 ****1 0.0245 47 H -1.2503 4.8890 3.5813 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 21 24 1 26 22 23 1 27 24 25 1 28 1 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 @MOLECULE DC-LH-0001031 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9965 -0.6317 1.6916 C.ar 1 ****1 -0.0582 2 C2 1.4649 0.5203 2.2634 C.ar 1 ****1 -0.0598 3 C3 0.4354 1.2136 1.6184 C.ar 1 ****1 -0.0364 4 C4 -0.0718 0.7701 0.3852 C.ar 1 ****1 0.0830 5 C5 0.4419 -0.4212 -0.1447 C.ar 1 ****1 0.1432 6 C6 1.4844 -1.1031 0.4858 C.ar 1 ****1 -0.0180 7 N1 -1.0994 1.4570 -0.3306 N.am 1 ****1 -0.2337 8 C7 -1.7405 0.8324 -1.4075 C.2 1 ****1 0.2647 9 C8 -1.3718 -0.6509 -1.5576 C.3 1 ****1 0.1736 10 O1 -0.0045 -0.9632 -1.3197 O.3 1 ****1 -0.4780 11 O2 -2.5719 1.3741 -2.1384 O.2 1 ****1 -0.2708 12 C9 -1.3853 2.8175 -0.0278 C.ar 1 ****1 0.0416 13 C10 -2.7082 3.2300 0.1729 C.ar 1 ****1 -0.0392 14 C11 -2.9953 4.5600 0.4934 C.ar 1 ****1 -0.0479 15 C12 -1.9634 5.5049 0.5717 C.ar 1 ****1 0.0368 16 C13 -0.6433 5.1053 0.3418 C.ar 1 ****1 -0.0479 17 C14 -0.3575 3.7708 0.0417 C.ar 1 ****1 -0.0392 18 C15 -2.2297 6.9320 0.9204 C.2 1 ****1 0.2443 19 O3 -1.3736 7.6023 1.4766 O.2 1 ****1 -0.2702 20 C16 -1.7067 -1.1579 -2.9565 C.3 1 ****1 -0.0190 21 N2 -3.4733 7.4044 0.5564 N.am 1 ****1 -0.3090 22 C17 -3.8791 8.7862 0.7627 C.3 1 ****1 0.0178 23 C18 -3.4572 9.6551 -0.4196 C.3 1 ****1 -0.0469 24 C19 -5.3902 8.8367 0.9617 C.3 1 ****1 -0.0469 25 H 2.7669 -1.1345 2.1594 H 1 ****1 0.0619 26 H 1.8310 0.8638 3.1651 H 1 ****1 0.0618 27 H 0.0427 2.0626 2.0544 H 1 ****1 0.0637 28 H 1.8756 -1.9569 0.0578 H 1 ****1 0.0655 29 H -1.9544 -1.1317 -0.7998 H 1 ****1 0.0829 30 H -3.4768 2.5471 0.0836 H 1 ****1 0.0636 31 H -3.9703 4.8470 0.6729 H 1 ****1 0.0626 32 H 0.1209 5.7969 0.3939 H 1 ****1 0.0626 33 H 0.6186 3.4835 -0.1304 H 1 ****1 0.0636 34 H -1.0999 -0.6482 -3.6754 H 1 ****1 0.0270 35 H -2.7395 -0.9718 -3.1655 H 1 ****1 0.0270 36 H -1.5158 -2.2094 -3.0100 H 1 ****1 0.0270 37 H -4.1121 6.7815 0.1403 H 1 ****1 0.1493 38 H -3.3952 9.1722 1.6355 H 1 ****1 0.0493 39 H -3.9253 9.2949 -1.3118 H 1 ****1 0.0247 40 H -2.3940 9.6122 -0.5323 H 1 ****1 0.0247 41 H -3.7567 10.6671 -0.2432 H 1 ****1 0.0247 42 H -5.8778 8.4514 0.0906 H 1 ****1 0.0247 43 H -5.6951 9.8497 1.1223 H 1 ****1 0.0247 44 H -5.6581 8.2445 1.8117 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 22 24 1 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 21 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 46 24 44 1 @MOLECULE DC-LH-0001032 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6957 -1.0339 0.7785 C.ar 1 ****1 -0.0582 2 C2 0.8594 -0.1301 1.4262 C.ar 1 ****1 -0.0598 3 C3 0.0832 0.7638 0.6826 C.ar 1 ****1 -0.0364 4 C4 0.1420 0.7785 -0.7210 C.ar 1 ****1 0.0830 5 C5 0.9438 -0.1814 -1.3533 C.ar 1 ****1 0.1432 6 C6 1.7350 -1.0626 -0.6132 C.ar 1 ****1 -0.0180 7 N1 -0.5968 1.7004 -1.5238 N.am 1 ****1 -0.2337 8 C7 -0.7095 1.4921 -2.9039 C.2 1 ****1 0.2647 9 C8 -0.1533 0.1349 -3.3642 C.3 1 ****1 0.1736 10 O1 1.0386 -0.2903 -2.7144 O.3 1 ****1 -0.4780 11 O2 -1.2591 2.2694 -3.6866 O.2 1 ****1 -0.2708 12 C9 -1.1475 2.8719 -0.9292 C.ar 1 ****1 0.0416 13 C10 -2.4925 3.1996 -1.1399 C.ar 1 ****1 -0.0392 14 C11 -3.0589 4.3212 -0.5217 C.ar 1 ****1 -0.0479 15 C12 -2.2776 5.1531 0.2889 C.ar 1 ****1 0.0368 16 C13 -0.9231 4.8481 0.4750 C.ar 1 ****1 -0.0479 17 C14 -0.3615 3.7197 -0.1348 C.ar 1 ****1 -0.0392 18 C15 -2.8431 6.3349 1.0071 C.2 1 ****1 0.2441 19 O3 -2.3203 6.7368 2.0354 O.2 1 ****1 -0.2702 20 C16 0.1369 0.1390 -4.8621 C.3 1 ****1 -0.0190 21 N2 -3.9536 6.9205 0.4281 N.am 1 ****1 -0.3114 22 C17 -4.5853 8.1125 0.9881 C.3 1 ****1 0.0116 23 C18 -3.9106 9.3900 0.4908 C.3 1 ****1 -0.0402 24 C19 -6.0648 8.1086 0.6142 C.3 1 ****1 -0.0639 25 H 2.2843 -1.6801 1.3270 H 1 ****1 0.0619 26 H 0.8120 -0.1196 2.4571 H 1 ****1 0.0618 27 H -0.5424 1.4226 1.1720 H 1 ****1 0.0637 28 H 2.3491 -1.7356 -1.0980 H 1 ****1 0.0655 29 H -0.9316 -0.5505 -3.1008 H 1 ****1 0.0829 30 H -3.0720 2.6089 -1.7566 H 1 ****1 0.0636 31 H -4.0582 4.5358 -0.6645 H 1 ****1 0.0626 32 H -0.3360 5.4584 1.0649 H 1 ****1 0.0626 33 H 0.6398 3.5099 0.0015 H 1 ****1 0.0636 34 H 0.9194 0.8379 -5.0719 H 1 ****1 0.0270 35 H -0.7464 0.4217 -5.3957 H 1 ****1 0.0270 36 H 0.4412 -0.8398 -5.1691 H 1 ****1 0.0270 37 H -4.3311 6.5208 -0.3886 H 1 ****1 0.1490 38 H -4.5146 8.0747 2.0551 H 1 ****1 0.0462 39 H -5.6081 8.1291 0.6743 H 1 ****1 0.0462 40 H -3.2981 9.4305 -0.3856 H 1 ****1 0.0278 41 H -3.4122 10.2866 0.7952 H 1 ****1 0.0278 42 H -5.9672 7.1934 0.0686 H 1 ****1 0.0230 43 H -6.8532 8.6946 0.1898 H 1 ****1 0.0230 44 H -6.2926 7.8916 1.6369 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 1 25 1 28 2 26 1 29 3 27 1 30 6 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @MOLECULE DC-LH-0001033 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.7632 1.2119 -0.3326 C.ar 1 ****1 -0.0582 2 C2 4.0084 2.0334 0.5003 C.ar 1 ****1 -0.0598 3 C3 2.6549 2.2496 0.2298 C.ar 1 ****1 -0.0364 4 C4 2.0411 1.6552 -0.8843 C.ar 1 ****1 0.0830 5 C5 2.7961 0.7625 -1.6561 C.ar 1 ****1 0.1432 6 C6 4.1552 0.5698 -1.4090 C.ar 1 ****1 -0.0180 7 N1 0.6842 1.9087 -1.2510 N.am 1 ****1 -0.2337 8 C7 0.0520 1.0699 -2.1828 C.2 1 ****1 0.2647 9 C8 0.8768 -0.1884 -2.5048 C.3 1 ****1 0.1736 10 O1 2.2642 0.0675 -2.7097 O.3 1 ****1 -0.4780 11 O2 -1.0670 1.2604 -2.6601 O.2 1 ****1 -0.2708 12 C9 0.0569 3.1144 -0.8175 C.ar 1 ****1 0.0416 13 C10 -1.2482 3.0938 -0.3143 C.ar 1 ****1 -0.0392 14 C11 -1.8566 4.2730 0.1332 C.ar 1 ****1 -0.0479 15 C12 -1.1781 5.4953 0.0654 C.ar 1 ****1 0.0368 16 C13 0.1093 5.5326 -0.4823 C.ar 1 ****1 -0.0479 17 C14 0.7208 4.3495 -0.9155 C.ar 1 ****1 -0.0392 18 C15 -1.8076 6.7673 0.5353 C.2 1 ****1 0.2441 19 O3 -1.4942 7.8344 0.0343 O.2 1 ****1 -0.2702 20 C16 0.3638 -0.9092 -3.7461 C.3 1 ****1 -0.0190 21 N2 -2.7188 6.6338 1.5668 N.am 1 ****1 -0.3111 22 C17 -3.3853 7.7678 2.1698 C.3 1 ****1 0.0147 23 C18 -2.5658 8.3093 3.2997 C.3 1 ****1 -0.0254 24 C19 -2.2191 7.4510 4.4926 C.3 1 ****1 -0.0485 25 C20 -3.1696 8.6018 4.6560 C.3 1 ****1 -0.0485 26 H 5.7708 1.0789 -0.1530 H 1 ****1 0.0619 27 H 4.4490 2.4830 1.3180 H 1 ****1 0.0618 28 H 2.0998 2.8533 0.8563 H 1 ****1 0.0637 29 H 4.7095 -0.0476 -2.0226 H 1 ****1 0.0655 30 H 0.7598 -0.7986 -1.6337 H 1 ****1 0.0829 31 H -1.7667 2.2025 -0.2725 H 1 ****1 0.0636 32 H -2.8143 4.2405 0.5165 H 1 ****1 0.0626 33 H 0.6081 6.4321 -0.5671 H 1 ****1 0.0626 34 H 1.6727 4.3850 -1.3125 H 1 ****1 0.0636 35 H 0.4914 -0.2801 -4.6021 H 1 ****1 0.0270 36 H -0.6743 -1.1373 -3.6226 H 1 ****1 0.0270 37 H 0.9142 -1.8163 -3.8848 H 1 ****1 0.0270 38 H -2.9221 5.7316 1.9043 H 1 ****1 0.1490 39 H -4.3400 7.4597 2.5418 H 1 ****1 0.0465 40 H -3.5098 8.5323 1.4316 H 1 ****1 0.0465 41 H -2.0130 8.8775 2.5811 H 1 ****1 0.0316 42 H -1.2399 7.5020 4.9209 H 1 ****1 0.0269 43 H -2.2590 6.4032 4.7056 H 1 ****1 0.0269 44 H -2.8668 9.4723 5.1995 H 1 ****1 0.0269 45 H -4.1650 8.7126 5.0323 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 23 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 20 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0001034 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1959 -0.5711 1.6457 C.ar 1 ****1 -0.0582 2 C2 1.6228 0.5517 2.2369 C.ar 1 ****1 -0.0598 3 C3 0.5492 1.2060 1.6191 C.ar 1 ****1 -0.0364 4 C4 0.0421 0.7557 0.3898 C.ar 1 ****1 0.0830 5 C5 0.5935 -0.4158 -0.1527 C.ar 1 ****1 0.1432 6 C6 1.6751 -1.0605 0.4522 C.ar 1 ****1 -0.0180 7 N1 -1.0181 1.4110 -0.3133 N.am 1 ****1 -0.2337 8 C7 -1.6430 0.7621 -1.3882 C.2 1 ****1 0.2647 9 C8 -1.2373 -0.7156 -1.5246 C.3 1 ****1 0.1736 10 O1 0.1457 -0.9757 -1.3193 O.3 1 ****1 -0.4780 11 O2 -2.4889 1.2772 -2.1211 O.2 1 ****1 -0.2708 12 C9 -1.3748 2.7528 0.0175 C.ar 1 ****1 0.0416 13 C10 -2.7120 3.0823 0.2800 C.ar 1 ****1 -0.0392 14 C11 -3.0745 4.3888 0.6397 C.ar 1 ****1 -0.0479 15 C12 -2.1065 5.3988 0.6957 C.ar 1 ****1 0.0368 16 C13 -0.7743 5.0824 0.4089 C.ar 1 ****1 -0.0479 17 C14 -0.4118 3.7722 0.0644 C.ar 1 ****1 -0.0392 18 C15 -2.4399 6.8142 1.0498 C.2 1 ****1 0.2443 19 O3 -1.6014 7.5214 1.5886 O.2 1 ****1 -0.2702 20 C16 -1.5953 -1.2728 -2.8987 C.3 1 ****1 -0.0190 21 N2 -3.7058 7.2428 0.6892 N.am 1 ****1 -0.3085 22 C17 -4.1496 8.5883 0.8820 C.3 1 ****1 0.0235 23 C18 -4.9615 8.9705 2.0868 C.3 1 ****1 -0.0328 24 C19 -5.6137 8.9149 0.7376 C.3 1 ****1 -0.0328 25 H 3.0022 -1.0373 2.0901 H 1 ****1 0.0619 26 H 1.9906 0.9035 3.1346 H 1 ****1 0.0618 27 H 0.1256 2.0300 2.0735 H 1 ****1 0.0637 28 H 2.0873 -1.8991 0.0141 H 1 ****1 0.0655 29 H -1.7906 -1.1968 -0.7454 H 1 ****1 0.0829 30 H -3.4394 2.3538 0.2077 H 1 ****1 0.0636 31 H -4.0582 4.6063 0.8637 H 1 ****1 0.0626 32 H -0.0526 5.8189 0.4513 H 1 ****1 0.0626 33 H 0.5727 3.5558 -0.1567 H 1 ****1 0.0636 34 H -1.0230 -0.7677 -3.6485 H 1 ****1 0.0270 35 H -2.6382 -1.1219 -3.0841 H 1 ****1 0.0270 36 H -1.3757 -2.3196 -2.9273 H 1 ****1 0.0270 37 H -4.3259 6.5947 0.2833 H 1 ****1 0.1493 38 H -3.2384 8.9446 0.4488 H 1 ****1 0.0498 39 H -4.7989 9.9147 2.5631 H 1 ****1 0.0284 40 H -5.1567 8.5228 3.0389 H 1 ****1 0.0284 41 H -5.9149 9.8191 0.2512 H 1 ****1 0.0284 42 H -6.4647 8.4115 0.3285 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 22 1 28 1 25 1 29 2 26 1 30 3 27 1 31 6 28 1 32 9 29 1 33 13 30 1 34 14 31 1 35 16 32 1 36 17 33 1 37 20 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 @MOLECULE DC-LH-0001035 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.7130 -0.8686 -2.6781 C.ar 1 ****1 -0.0582 2 C2 -3.7007 0.5182 -2.7956 C.ar 1 ****1 -0.0598 3 C3 -2.8303 1.2804 -2.0104 C.ar 1 ****1 -0.0364 4 C4 -1.9665 0.6672 -1.0872 C.ar 1 ****1 0.0830 5 C5 -1.9527 -0.7328 -1.0291 C.ar 1 ****1 0.1432 6 C6 -2.8374 -1.4952 -1.7943 C.ar 1 ****1 -0.0180 7 N1 -1.0929 1.4045 -0.2299 N.am 1 ****1 -0.2337 8 C7 -0.0820 0.7377 0.4743 C.2 1 ****1 0.2647 9 C8 0.0960 -0.7238 0.0373 C.3 1 ****1 0.1736 10 O1 -1.1176 -1.4307 -0.1982 O.3 1 ****1 -0.4780 11 O2 0.6436 1.2575 1.3233 O.2 1 ****1 -0.2708 12 C9 -1.3733 2.7710 0.0592 C.ar 1 ****1 0.0416 13 C10 -2.6675 3.1683 0.4287 C.ar 1 ****1 -0.0392 14 C11 -2.9456 4.5009 0.7387 C.ar 1 ****1 -0.0479 15 C12 -1.9281 5.4589 0.6932 C.ar 1 ****1 0.0368 16 C13 -0.6330 5.0720 0.3280 C.ar 1 ****1 -0.0479 17 C14 -0.3537 3.7311 0.0326 C.ar 1 ****1 -0.0392 18 C15 -2.1927 6.8943 1.0051 C.2 1 ****1 0.2443 19 O3 -1.5130 7.7723 0.4960 O.2 1 ****1 -0.2702 20 C16 0.8805 -1.5139 1.0795 C.3 1 ****1 -0.0190 21 N2 -3.2192 7.1291 1.8966 N.am 1 ****1 -0.3085 22 C17 -3.5416 8.4673 2.3593 C.3 1 ****1 0.0234 23 C18 -2.6868 8.9209 3.5511 C.3 1 ****1 -0.0345 24 C19 -3.6451 9.6133 4.5243 C.3 1 ****1 -0.0513 25 C20 -4.9584 9.7653 3.7711 C.3 1 ****1 -0.0513 26 C21 -4.9809 8.5504 2.8622 C.3 1 ****1 -0.0345 27 H -4.3683 -1.4305 -3.2436 H 1 ****1 0.0619 28 H -4.3347 0.9845 -3.4631 H 1 ****1 0.0618 29 H -2.8223 2.3076 -2.1102 H 1 ****1 0.0637 30 H -2.8427 -2.5234 -1.7050 H 1 ****1 0.0655 31 H 0.6213 -0.6511 -0.8921 H 1 ****1 0.0829 32 H -3.4231 2.4667 0.4718 H 1 ****1 0.0636 33 H -3.9038 4.7794 1.0019 H 1 ****1 0.0626 34 H 0.1187 5.7772 0.2762 H 1 ****1 0.0626 35 H 0.6099 3.4489 -0.2061 H 1 ****1 0.0636 36 H 0.3188 -1.5605 1.9890 H 1 ****1 0.0270 37 H 1.8171 -1.0301 1.2631 H 1 ****1 0.0270 38 H 1.0562 -2.5054 0.7176 H 1 ****1 0.0270 39 H -3.7481 6.3679 2.2285 H 1 ****1 0.1493 40 H -3.3638 9.0874 1.5056 H 1 ****1 0.0498 41 H -1.9302 9.6042 3.2263 H 1 ****1 0.0283 42 H -2.1918 8.0929 4.0138 H 1 ****1 0.0283 43 H -3.2630 10.5725 4.8052 H 1 ****1 0.0266 44 H -3.7694 9.0489 5.4248 H 1 ****1 0.0266 45 H -4.9711 10.6708 3.2012 H 1 ****1 0.0266 46 H -5.8088 9.8204 4.4182 H 1 ****1 0.0266 47 H -5.6639 8.6905 2.0505 H 1 ****1 0.0283 48 H -5.3050 7.6597 3.3587 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 22 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0001036 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4218 0.0778 -5.0797 C.ar 1 ****1 -0.0582 2 C2 -0.4660 1.4206 -4.7148 C.ar 1 ****1 -0.0598 3 C3 -0.3116 1.7901 -3.3748 C.ar 1 ****1 -0.0364 4 C4 -0.1342 0.8183 -2.3773 C.ar 1 ****1 0.0830 5 C5 -0.0058 -0.5186 -2.7776 C.ar 1 ****1 0.1432 6 C6 -0.1769 -0.8924 -4.1117 C.ar 1 ****1 -0.0180 7 N1 -0.0670 1.1362 -0.9859 N.am 1 ****1 -0.2337 8 C7 0.3648 0.1635 -0.0727 C.2 1 ****1 0.2647 9 C8 0.9589 -1.0825 -0.7545 C.3 1 ****1 0.1736 10 O1 0.2398 -1.5363 -1.8969 O.3 1 ****1 -0.4780 11 O2 0.3370 0.2885 1.1521 O.2 1 ****1 -0.2708 12 C9 -0.6363 2.3579 -0.5158 C.ar 1 ****1 0.0416 13 C10 -1.9365 2.7377 -0.8893 C.ar 1 ****1 -0.0392 14 C11 -2.4928 3.9452 -0.4455 C.ar 1 ****1 -0.0479 15 C12 -1.7568 4.7911 0.3916 C.ar 1 ****1 0.0368 16 C13 -0.4677 4.4055 0.7846 C.ar 1 ****1 -0.0479 17 C14 0.0827 3.1922 0.3471 C.ar 1 ****1 -0.0392 18 C15 -2.2717 6.1181 0.8441 C.2 1 ****1 0.2443 19 O3 -1.4806 7.0101 1.1410 O.2 1 ****1 -0.2702 20 C16 1.0429 -2.2650 0.2053 C.3 1 ****1 -0.0190 21 N2 -3.6408 6.2670 0.9184 N.am 1 ****1 -0.3085 22 C17 -4.2699 7.5307 1.2977 C.3 1 ****1 0.0234 23 C18 -5.6297 7.2761 1.9624 C.3 1 ****1 -0.0345 24 C19 -6.7050 6.8301 0.9708 C.3 1 ****1 -0.0514 25 C20 -6.8217 7.7896 -0.2088 C.3 1 ****1 -0.0529 26 C21 -5.4772 8.0005 -0.8976 C.3 1 ****1 -0.0514 27 C22 -4.4103 8.4710 0.0905 C.3 1 ****1 -0.0345 28 H -0.5700 -0.1972 -6.0633 H 1 ****1 0.0619 29 H -0.6131 2.1452 -5.4348 H 1 ****1 0.0618 30 H -0.3282 2.7890 -3.1162 H 1 ****1 0.0637 31 H -0.1218 -1.8874 -4.3802 H 1 ****1 0.0655 32 H 1.9275 -0.7527 -1.0673 H 1 ****1 0.0829 33 H -2.4907 2.1176 -1.5003 H 1 ****1 0.0636 34 H -3.4466 4.2109 -0.7366 H 1 ****1 0.0626 35 H 0.0826 5.0216 1.4031 H 1 ****1 0.0626 36 H 1.0244 2.9129 0.6637 H 1 ****1 0.0636 37 H 0.0558 -2.5621 0.4923 H 1 ****1 0.0270 38 H 1.5966 -1.9796 1.0752 H 1 ****1 0.0270 39 H 1.5350 -3.0827 -0.2784 H 1 ****1 0.0270 40 H -4.2146 5.4949 0.7087 H 1 ****1 0.1493 41 H -3.6347 8.0168 2.0084 H 1 ****1 0.0498 42 H -5.9539 8.1807 2.4330 H 1 ****1 0.0283 43 H -5.4973 6.4837 2.6691 H 1 ****1 0.0283 44 H -7.6466 6.7877 1.4771 H 1 ****1 0.0266 45 H -6.4284 5.8688 0.5910 H 1 ****1 0.0266 46 H -7.1819 8.7329 0.1454 H 1 ****1 0.0265 47 H -7.4986 7.3642 -0.9200 H 1 ****1 0.0265 48 H -5.5910 8.7383 -1.6641 H 1 ****1 0.0266 49 H -5.1621 7.0660 -1.3127 H 1 ****1 0.0266 50 H -4.6758 9.4455 0.4437 H 1 ****1 0.0283 51 H -3.4724 8.4809 -0.4244 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 9 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 20 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0001037 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.7819 -0.6356 -1.8245 C.ar 1 ****1 -0.0582 2 C2 -4.6960 0.7540 -1.8374 C.ar 1 ****1 -0.0598 3 C3 -3.5978 1.3962 -1.2560 C.ar 1 ****1 -0.0364 4 C4 -2.5678 0.6566 -0.6537 C.ar 1 ****1 0.0830 5 C5 -2.6393 -0.7436 -0.7188 C.ar 1 ****1 0.1432 6 C6 -3.7511 -1.3868 -1.2654 C.ar 1 ****1 -0.0180 7 N1 -1.4372 1.2568 -0.0210 N.am 1 ****1 -0.2337 8 C7 -0.3115 0.4765 0.2816 C.2 1 ****1 0.2647 9 C8 -0.3739 -0.9251 -0.3418 C.3 1 ****1 0.1736 10 O1 -1.6460 -1.5569 -0.2362 O.3 1 ****1 -0.4780 11 O2 0.6690 0.8712 0.9071 O.2 1 ****1 -0.2708 12 C9 -1.4589 2.6354 0.3290 C.ar 1 ****1 0.0416 13 C10 -2.5110 3.1918 1.0647 C.ar 1 ****1 -0.0392 14 C11 -2.5027 4.5551 1.3889 C.ar 1 ****1 -0.0479 15 C12 -1.4516 5.3946 0.9807 C.ar 1 ****1 0.0370 16 C13 -0.4162 4.8339 0.2306 C.ar 1 ****1 -0.0479 17 C14 -0.4017 3.4635 -0.0602 C.ar 1 ****1 -0.0392 18 C15 -1.5743 6.8506 1.3044 C.2 1 ****1 0.2466 19 O3 -2.7173 7.2960 1.4438 O.2 1 ****1 -0.2700 20 C16 0.6614 -1.8542 0.2810 C.3 1 ****1 -0.0190 21 N2 -0.4697 7.6763 1.4552 N.am 1 ****1 -0.2975 22 C17 0.9511 7.3552 1.4422 C.3 1 ****1 0.0150 23 C18 1.6578 8.6300 1.8923 C.3 1 ****1 -0.0357 24 C19 0.6772 9.7253 1.4981 C.3 1 ****1 -0.0357 25 C20 -0.6673 9.0800 1.7862 C.3 1 ****1 0.0150 26 H -5.6064 -1.1073 -2.2279 H 1 ****1 0.0619 27 H -5.4447 1.3118 -2.2771 H 1 ****1 0.0618 28 H -3.5440 2.4267 -1.2700 H 1 ****1 0.0637 29 H -3.8091 -2.4171 -1.2553 H 1 ****1 0.0655 30 H -0.1716 -0.7614 -1.3797 H 1 ****1 0.0829 31 H -3.2963 2.5958 1.3699 H 1 ****1 0.0636 32 H -3.2826 4.9500 1.9374 H 1 ****1 0.0626 33 H 0.3478 5.4361 -0.1138 H 1 ****1 0.0626 34 H 0.4004 3.0596 -0.5687 H 1 ****1 0.0636 35 H 0.4338 -1.9989 1.3164 H 1 ****1 0.0270 36 H 1.6341 -1.4183 0.1872 H 1 ****1 0.0270 37 H 0.6433 -2.7977 -0.2234 H 1 ****1 0.0270 38 H 1.2642 7.0816 0.4563 H 1 ****1 0.0465 39 H 1.1780 6.5274 2.0810 H 1 ****1 0.0465 40 H 2.5925 8.7504 1.3856 H 1 ****1 0.0281 41 H 1.8954 8.6334 2.9356 H 1 ****1 0.0281 42 H 0.7723 9.9753 0.4620 H 1 ****1 0.0281 43 H 0.8307 10.6452 2.0227 H 1 ****1 0.0281 44 H -1.4331 9.5096 1.1747 H 1 ****1 0.0465 45 H -0.9803 9.2213 2.7996 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 21 1 29 1 26 1 30 2 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 20 35 1 39 20 36 1 40 20 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0001038 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2548 -0.3901 -3.4320 C.ar 1 ****1 -0.0582 2 C2 -3.0326 0.9821 -3.3598 C.ar 1 ****1 -0.0598 3 C3 -2.3870 1.5309 -2.2472 C.ar 1 ****1 -0.0364 4 C4 -1.9555 0.7143 -1.1886 C.ar 1 ****1 0.0830 5 C5 -2.1359 -0.6696 -1.3103 C.ar 1 ****1 0.1432 6 C6 -2.8068 -1.2174 -2.4053 C.ar 1 ****1 -0.0180 7 N1 -1.3094 1.2278 -0.0236 N.am 1 ****1 -0.2337 8 C7 -0.6379 0.3578 0.8432 C.2 1 ****1 0.2647 9 C8 -0.5523 -1.0837 0.3187 C.3 1 ****1 0.1736 10 O1 -1.7111 -1.5570 -0.3589 O.3 1 ****1 -0.4780 11 O2 -0.1017 0.6954 1.9014 O.2 1 ****1 -0.2708 12 C9 -1.4586 2.6025 0.3177 C.ar 1 ****1 0.0416 13 C10 -2.7322 3.1921 0.3729 C.ar 1 ****1 -0.0392 14 C11 -2.8819 4.5357 0.7285 C.ar 1 ****1 -0.0479 15 C12 -1.7540 5.3203 0.9859 C.ar 1 ****1 0.0370 16 C13 -0.4861 4.7271 0.9821 C.ar 1 ****1 -0.0479 17 C14 -0.3413 3.3729 0.6631 C.ar 1 ****1 -0.0392 18 C15 -1.8700 6.7530 1.3650 C.2 1 ****1 0.2466 19 O3 -1.1317 7.1614 2.2607 O.2 1 ****1 -0.2700 20 C16 -0.2754 -2.0595 1.4582 C.3 1 ****1 -0.0190 21 N2 -2.8102 7.5738 0.7236 N.am 1 ****1 -0.2975 22 C17 -2.8918 8.9524 1.2069 C.3 1 ****1 0.0150 23 C18 -4.2527 9.5830 0.9255 C.3 1 ****1 -0.0371 24 C19 -4.6509 9.4320 -0.5389 C.3 1 ****1 -0.0502 25 C20 -4.5756 7.9683 -0.9614 C.3 1 ****1 -0.0371 26 C21 -3.1908 7.3923 -0.6808 C.3 1 ****1 0.0150 27 H -3.7497 -0.7928 -4.2432 H 1 ****1 0.0619 28 H -3.3448 1.5956 -4.1287 H 1 ****1 0.0618 29 H -2.2253 2.5492 -2.2033 H 1 ****1 0.0637 30 H -2.9706 -2.2352 -2.4538 H 1 ****1 0.0655 31 H 0.2466 -1.0443 -0.3919 H 1 ****1 0.0829 32 H -3.5663 2.6274 0.1485 H 1 ****1 0.0636 33 H -3.8251 4.9483 0.8011 H 1 ****1 0.0626 34 H 0.3457 5.2915 1.2157 H 1 ****1 0.0626 35 H 0.5947 2.9387 0.6825 H 1 ****1 0.0636 36 H -1.1027 -2.0594 2.1368 H 1 ****1 0.0270 37 H 0.6113 -1.7599 1.9768 H 1 ****1 0.0270 38 H -0.1407 -3.0435 1.0603 H 1 ****1 0.0270 39 H -2.1359 9.5331 0.7208 H 1 ****1 0.0464 40 H -2.7500 8.9373 2.2673 H 1 ****1 0.0464 41 H -4.2093 10.6244 1.1678 H 1 ****1 0.0280 42 H -4.9838 9.0809 1.5241 H 1 ****1 0.0280 43 H -3.9858 10.0092 -1.1466 H 1 ****1 0.0266 44 H -5.6557 9.7782 -0.6632 H 1 ****1 0.0266 45 H -4.7800 7.8949 -2.0092 H 1 ****1 0.0280 46 H -5.2976 7.4124 -0.4005 H 1 ****1 0.0280 47 H -2.4750 7.8885 -1.3024 H 1 ****1 0.0464 48 H -3.2137 6.3434 -0.8906 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0001039 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.1140 -0.5025 -3.2460 C.ar 1 ****1 -0.0582 2 C2 -2.9361 0.8782 -3.2254 C.ar 1 ****1 -0.0598 3 C3 -2.2808 1.4854 -2.1498 C.ar 1 ****1 -0.0364 4 C4 -1.7964 0.7197 -1.0769 C.ar 1 ****1 0.0830 5 C5 -1.9352 -0.6732 -1.1457 C.ar 1 ****1 0.1432 6 C6 -2.6134 -1.2794 -2.2044 C.ar 1 ****1 -0.0180 7 N1 -1.1450 1.2949 0.0540 N.am 1 ****1 -0.2337 8 C7 -0.4554 0.4747 0.9585 C.2 1 ****1 0.2647 9 C8 -0.3161 -0.9784 0.4752 C.3 1 ****1 0.1736 10 O1 -1.4629 -1.5146 -0.1749 O.3 1 ****1 -0.4780 11 O2 0.0529 0.8616 2.0088 O.2 1 ****1 -0.2708 12 C9 -1.3303 2.6752 0.3494 C.ar 1 ****1 0.0416 13 C10 -2.6204 3.2193 0.4524 C.ar 1 ****1 -0.0392 14 C11 -2.8077 4.5554 0.8307 C.ar 1 ****1 -0.0479 15 C12 -1.7068 5.3886 1.0457 C.ar 1 ****1 0.0370 16 C13 -0.4176 4.8406 0.9522 C.ar 1 ****1 -0.0479 17 C14 -0.2311 3.4919 0.6287 C.ar 1 ****1 -0.0392 18 C15 -1.8298 6.7945 1.5302 C.2 1 ****1 0.2467 19 O3 -0.9214 7.2173 2.2478 O.2 1 ****1 -0.2700 20 C16 0.0154 -1.9137 1.6341 C.3 1 ****1 -0.0190 21 N2 -2.9464 7.5837 1.2271 N.am 1 ****1 -0.2932 22 C17 -2.9576 8.9199 1.8360 C.3 1 ****1 0.0385 23 C18 -4.3664 9.5121 1.8845 C.3 1 ****1 0.0635 24 O4 -4.9730 9.5123 0.5840 O.3 1 ****1 -0.3767 25 C19 -5.0603 8.1740 0.0747 C.3 1 ****1 0.0635 26 C20 -3.6707 7.5340 -0.0512 C.3 1 ****1 0.0385 27 H -3.6149 -0.9485 -4.0303 H 1 ****1 0.0619 28 H -3.2887 1.4545 -4.0054 H 1 ****1 0.0618 29 H -2.1515 2.5093 -2.1443 H 1 ****1 0.0637 30 H -2.7439 -2.3030 -2.2152 H 1 ****1 0.0655 31 H 0.4749 -0.9262 -0.2436 H 1 ****1 0.0829 32 H -3.4409 2.6280 0.2469 H 1 ****1 0.0636 33 H -3.7633 4.9258 0.9511 H 1 ****1 0.0626 34 H 0.4041 5.4407 1.1245 H 1 ****1 0.0626 35 H 0.7224 3.0985 0.5963 H 1 ****1 0.0636 36 H -0.8031 -1.9318 2.3231 H 1 ****1 0.0270 37 H 0.8947 -1.5645 2.1339 H 1 ****1 0.0270 38 H 0.1870 -2.9006 1.2581 H 1 ****1 0.0270 39 H -2.3295 9.5676 1.2607 H 1 ****1 0.0487 40 H -2.6008 8.8296 2.8408 H 1 ****1 0.0487 41 H -4.3100 10.5185 2.2437 H 1 ****1 0.0575 42 H -4.9645 8.9120 2.5379 H 1 ****1 0.0575 43 H -5.5220 8.1976 -0.8903 H 1 ****1 0.0575 44 H -5.6409 7.5897 0.7576 H 1 ****1 0.0575 45 H -3.1083 8.0630 -0.7921 H 1 ****1 0.0487 46 H -3.7932 6.5089 -0.3323 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE DC-LH-0001040 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9069 -1.4735 0.9500 C.ar 1 ****1 -0.0582 2 C2 1.5957 -0.2941 1.6196 C.ar 1 ****1 -0.0598 3 C3 0.5548 0.5209 1.1618 C.ar 1 ****1 -0.0364 4 C4 -0.1813 0.1755 0.0165 C.ar 1 ****1 0.0830 5 C5 0.1162 -1.0411 -0.6125 C.ar 1 ****1 0.1432 6 C6 1.1647 -1.8497 -0.1660 C.ar 1 ****1 -0.0180 7 N1 -1.2271 0.9925 -0.5179 N.am 1 ****1 -0.2337 8 C7 -2.0597 0.4930 -1.5228 C.2 1 ****1 0.2647 9 C8 -1.8954 -1.0180 -1.7524 C.3 1 ****1 0.1736 10 O1 -0.5569 -1.4962 -1.7142 O.3 1 ****1 -0.4780 11 O2 -2.9011 1.1650 -2.1379 O.2 1 ****1 -0.2708 12 C9 -1.3544 2.3473 -0.0958 C.ar 1 ****1 0.0416 13 C10 -2.5835 2.8105 0.3888 C.ar 1 ****1 -0.0392 14 C11 -2.7226 4.1417 0.7989 C.ar 1 ****1 -0.0479 15 C12 -1.6491 5.0415 0.7056 C.ar 1 ****1 0.0370 16 C13 -0.4128 4.5684 0.2558 C.ar 1 ****1 -0.0479 17 C14 -0.2756 3.2376 -0.1660 C.ar 1 ****1 -0.0392 18 C15 -1.8636 6.4290 1.2077 C.2 1 ****1 0.2467 19 O3 -2.6378 6.5539 2.1628 O.2 1 ****1 -0.2700 20 C16 -2.4803 -1.4485 -3.0974 C.3 1 ****1 -0.0190 21 N2 -1.2230 7.5371 0.6389 N.am 1 ****1 -0.2960 22 C17 -1.5312 8.8482 1.2283 C.3 1 ****1 0.0240 23 C18 -2.6978 9.5451 0.5208 C.3 1 ****1 0.0096 24 S1 -2.3434 9.8397 -1.2508 S.3 1 ****1 -0.1577 25 C19 -1.8068 8.1529 -1.7009 C.3 1 ****1 0.0096 26 C20 -0.7378 7.6168 -0.7455 C.3 1 ****1 0.0240 27 H 2.6845 -2.0668 1.2794 H 1 ****1 0.0619 28 H 2.1342 -0.0198 2.4561 H 1 ****1 0.0618 29 H 0.3247 1.3876 1.6725 H 1 ****1 0.0637 30 H 1.3889 -2.7256 -0.6635 H 1 ****1 0.0655 31 H -2.4252 -1.4460 -0.9271 H 1 ****1 0.0829 32 H -3.3896 2.1684 0.4440 H 1 ****1 0.0636 33 H -3.6272 4.4662 1.1751 H 1 ****1 0.0626 34 H 0.4024 5.2009 0.2340 H 1 ****1 0.0626 35 H 0.6319 2.9104 -0.5327 H 1 ****1 0.0636 36 H -1.9207 -0.9979 -3.8903 H 1 ****1 0.0270 37 H -3.5016 -1.1353 -3.1589 H 1 ****1 0.0270 38 H -2.4281 -2.5137 -3.1845 H 1 ****1 0.0270 39 H -0.6637 9.4704 1.1556 H 1 ****1 0.0473 40 H -1.8148 8.6898 2.2478 H 1 ****1 0.0473 41 H -2.8800 10.4852 0.9981 H 1 ****1 0.0392 42 H -3.5542 8.9070 0.5861 H 1 ****1 0.0392 43 H -1.4058 8.1712 -2.6927 H 1 ****1 0.0392 44 H -2.6584 7.5079 -1.6393 H 1 ****1 0.0392 45 H 0.1106 8.2682 -0.7767 H 1 ****1 0.0473 46 H -0.4799 6.6276 -1.0616 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE DC-LH-0001041 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.4297 -0.8396 -1.6848 C.ar 1 ****1 -0.0582 2 C2 -4.3122 0.5290 -1.9130 C.ar 1 ****1 -0.0598 3 C3 -3.2445 1.2455 -1.3609 C.ar 1 ****1 -0.0364 4 C4 -2.2864 0.6048 -0.5597 C.ar 1 ****1 0.0830 5 C5 -2.3736 -0.7894 -0.4237 C.ar 1 ****1 0.1432 6 C6 -3.4537 -1.5021 -0.9458 C.ar 1 ****1 -0.0180 7 N1 -1.2285 1.3000 0.1099 N.am 1 ****1 -0.2337 8 C7 -0.1761 0.5586 0.6796 C.2 1 ****1 0.2647 9 C8 -0.1583 -0.8992 0.1957 C.3 1 ****1 0.1736 10 O1 -1.4358 -1.5277 0.2493 O.3 1 ****1 -0.4780 11 O2 0.6796 1.0078 1.4356 O.2 1 ****1 -0.2708 12 C9 -1.3600 2.6914 0.4094 C.ar 1 ****1 0.0416 13 C10 -2.5673 3.2114 0.9018 C.ar 1 ****1 -0.0392 14 C11 -2.6782 4.5568 1.2691 C.ar 1 ****1 -0.0479 15 C12 -1.6009 5.4278 1.0955 C.ar 1 ****1 0.0370 16 C13 -0.3811 4.9120 0.6376 C.ar 1 ****1 -0.0479 17 C14 -0.2591 3.5536 0.3107 C.ar 1 ****1 -0.0392 18 C15 -1.6684 6.8580 1.5101 C.2 1 ****1 0.2470 19 O3 -0.6504 7.3546 1.9917 O.2 1 ****1 -0.2700 20 C16 0.8085 -1.7608 0.9979 C.3 1 ****1 -0.0190 21 N2 -2.8608 7.5847 1.3806 N.am 1 ****1 -0.2874 22 C17 -2.8273 8.9662 1.8762 C.3 1 ****1 0.0552 23 C18 -4.2320 9.5342 2.1477 C.3 1 ****1 -0.0174 24 N3 -5.1494 9.3841 1.0020 N.4 1 ****1 0.2292 25 C19 -5.2134 7.9605 0.6300 C.3 1 ****1 -0.0174 26 C20 -3.8324 7.3625 0.2996 C.3 1 ****1 0.0552 27 H -5.2368 -1.3605 -2.0618 H 1 ****1 0.0619 28 H -5.0147 1.0164 -2.4909 H 1 ****1 0.0618 29 H -3.1605 2.2574 -1.5451 H 1 ****1 0.0637 30 H -3.5287 -2.5186 -0.7844 H 1 ****1 0.0655 31 H 0.1590 -0.8322 -0.8240 H 1 ****1 0.0829 32 H -3.3867 2.5909 0.9944 H 1 ****1 0.0636 33 H -3.5616 4.9076 1.6709 H 1 ****1 0.0626 34 H 0.4344 5.5370 0.5400 H 1 ****1 0.0626 35 H 0.6512 3.1847 -0.0059 H 1 ****1 0.0636 36 H 0.4772 -1.8174 2.0137 H 1 ****1 0.0270 37 H 1.7855 -1.3257 0.9651 H 1 ****1 0.0270 38 H 0.8419 -2.7445 0.5783 H 1 ****1 0.0270 39 H -2.3451 9.5806 1.1449 H 1 ****1 0.0517 40 H -2.2947 8.9638 2.8043 H 1 ****1 0.0517 41 H -4.1398 10.5756 2.3758 H 1 ****1 0.0829 42 H -4.6475 8.9802 2.9634 H 1 ****1 0.0829 43 H -4.8043 9.9298 0.2124 H 1 ****1 0.2015 44 H -6.0790 9.7186 1.2557 H 1 ****1 0.2015 45 H -5.8429 7.8605 -0.2294 H 1 ****1 0.0829 46 H -5.6005 7.4264 1.4725 H 1 ****1 0.0829 47 H -3.4637 7.8193 -0.5950 H 1 ****1 0.0517 48 H -3.9517 6.3065 0.1755 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 2 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0001042 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4858 -0.4489 -3.8253 C.ar 1 ****1 -0.0582 2 C2 -1.5179 0.9309 -3.6510 C.ar 1 ****1 -0.0598 3 C3 -1.3354 1.4840 -2.3785 C.ar 1 ****1 -0.0364 4 C4 -1.1360 0.6650 -1.2544 C.ar 1 ****1 0.0830 5 C5 -1.0707 -0.7205 -1.4606 C.ar 1 ****1 0.1432 6 C6 -1.2602 -1.2753 -2.7288 C.ar 1 ****1 -0.0180 7 N1 -0.9628 1.1752 0.0677 N.am 1 ****1 -0.2337 8 C7 -0.5460 0.3272 1.1007 C.2 1 ****1 0.2647 9 C8 -0.1203 -1.0681 0.6242 C.3 1 ****1 0.1736 10 O1 -0.8657 -1.6197 -0.4505 O.3 1 ****1 -0.4780 11 O2 -0.4492 0.6631 2.2835 O.2 1 ****1 -0.2708 12 C9 -1.2504 2.5386 0.3566 C.ar 1 ****1 0.0416 13 C10 -2.4898 3.1103 0.0388 C.ar 1 ****1 -0.0392 14 C11 -2.7707 4.4336 0.3999 C.ar 1 ****1 -0.0479 15 C12 -1.8106 5.2069 1.0686 C.ar 1 ****1 0.0370 16 C13 -0.5506 4.6597 1.3158 C.ar 1 ****1 -0.0479 17 C14 -0.2906 3.3219 1.0109 C.ar 1 ****1 -0.0392 18 C15 -2.1484 6.6133 1.4255 C.2 1 ****1 0.2470 19 O3 -2.9029 7.2196 0.6687 O.2 1 ****1 -0.2700 20 C16 -0.1966 -2.0722 1.7712 C.3 1 ****1 -0.0190 21 N2 -1.6023 7.2063 2.5761 N.am 1 ****1 -0.2874 22 C17 -1.9977 8.6005 2.8085 C.3 1 ****1 0.0552 23 C18 -1.1104 9.3283 3.8374 C.3 1 ****1 -0.0159 24 N3 -0.8763 8.5931 5.0972 N.4 1 ****1 0.2353 25 C19 -0.3947 7.2373 4.7726 C.3 1 ****1 -0.0159 26 C20 -1.3027 6.4507 3.8055 C.3 1 ****1 0.0552 27 C21 -2.0775 8.5492 5.9304 C.3 1 ****1 -0.0430 28 H -1.6286 -0.8572 -4.7623 H 1 ****1 0.0619 29 H -1.6766 1.5484 -4.4625 H 1 ****1 0.0618 30 H -1.3475 2.5095 -2.2640 H 1 ****1 0.0637 31 H -1.2327 -2.2995 -2.8525 H 1 ****1 0.0655 32 H 0.8759 -0.9077 0.2681 H 1 ****1 0.0829 33 H -3.1986 2.5534 -0.4636 H 1 ****1 0.0636 34 H -3.6905 4.8427 0.1724 H 1 ****1 0.0626 35 H 0.1925 5.2466 1.7260 H 1 ****1 0.0626 36 H 0.6177 2.9061 1.2700 H 1 ****1 0.0636 37 H -1.2152 -2.1858 2.0786 H 1 ****1 0.0270 38 H 0.3871 -1.7177 2.5950 H 1 ****1 0.0270 39 H 0.1848 -3.0169 1.4442 H 1 ****1 0.0270 40 H -3.0069 8.6116 3.1638 H 1 ****1 0.0517 41 H -1.8891 9.1175 1.8780 H 1 ****1 0.0517 42 H -1.5795 10.2591 4.0794 H 1 ****1 0.0830 43 H -0.1515 9.4403 3.3762 H 1 ****1 0.0830 44 H -0.1676 9.0831 5.6430 H 1 ****1 0.2032 45 H -0.3179 6.6827 5.6845 H 1 ****1 0.0830 46 H 0.5455 7.3588 4.2765 H 1 ****1 0.0830 47 H -2.2227 6.2264 4.3037 H 1 ****1 0.0517 48 H -0.7827 5.5595 3.5221 H 1 ****1 0.0517 49 H -2.8588 8.0425 5.4035 H 1 ****1 0.0778 50 H -2.3899 9.5468 6.1586 H 1 ****1 0.0778 51 H -1.8625 8.0262 6.8388 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 27 1 29 25 26 1 30 26 21 1 31 1 28 1 32 2 29 1 33 3 30 1 34 6 31 1 35 9 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 20 37 1 41 20 38 1 42 20 39 1 43 22 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0001043 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3633 -0.9335 -2.7343 C.ar 1 ****1 -0.0582 2 C2 -3.3643 0.4553 -2.8503 C.ar 1 ****1 -0.0598 3 C3 -2.6088 1.2377 -1.9701 C.ar 1 ****1 -0.0364 4 C4 -1.8233 0.6375 -0.9756 C.ar 1 ****1 0.0830 5 C5 -1.7842 -0.7653 -0.9225 C.ar 1 ****1 0.1432 6 C6 -2.5779 -1.5461 -1.7621 C.ar 1 ****1 -0.0180 7 N1 -1.0327 1.3843 -0.0489 N.am 1 ****1 -0.2337 8 C7 -0.0648 0.7172 0.7235 C.2 1 ****1 0.2647 9 C8 0.2095 -0.7056 0.2124 C.3 1 ****1 0.1736 10 O1 -0.9831 -1.4450 -0.0413 O.3 1 ****1 -0.4780 11 O2 0.5546 1.2110 1.6655 O.2 1 ****1 -0.2708 12 C9 -1.3577 2.7433 0.2307 C.ar 1 ****1 0.0416 13 C10 -2.6667 3.1066 0.5797 C.ar 1 ****1 -0.0392 14 C11 -2.9617 4.4117 0.9948 C.ar 1 ****1 -0.0479 15 C12 -1.9770 5.4024 0.9835 C.ar 1 ****1 0.0370 16 C13 -0.6710 5.0462 0.6113 C.ar 1 ****1 -0.0479 17 C14 -0.3594 3.7235 0.2623 C.ar 1 ****1 -0.0392 18 C15 -2.2175 6.7909 1.4930 C.2 1 ****1 0.2466 19 O3 -1.2701 7.3577 2.0307 O.2 1 ****1 -0.2700 20 C16 1.0707 -1.5266 1.1631 C.3 1 ****1 -0.0190 21 N2 -3.4885 7.4007 1.3865 N.am 1 ****1 -0.2975 22 C17 -3.5632 8.7403 1.9744 C.3 1 ****1 0.0157 23 C18 -5.0056 9.2256 2.1948 C.3 1 ****1 -0.0242 24 C19 -5.8501 9.0911 0.9306 C.3 1 ****1 0.0593 25 C20 -5.7807 7.6326 0.4494 C.3 1 ****1 -0.0242 26 C21 -4.3449 7.1756 0.2216 C.3 1 ****1 0.0157 27 C22 -5.4786 10.1126 -0.1450 C.2 1 ****1 0.3100 28 O4 -5.8035 9.6246 -1.3763 O.3 1 ****1 -0.4677 29 O5 -5.0647 11.2432 0.0903 O.2 1 ****1 -0.2505 30 C23 -5.9644 10.6182 -2.3805 C.3 1 ****1 0.0817 31 H -3.9432 -1.5060 -3.3674 H 1 ****1 0.0619 32 H -3.9248 0.9087 -3.5887 H 1 ****1 0.0618 33 H -2.6299 2.2661 -2.0535 H 1 ****1 0.0637 34 H -2.5829 -2.5733 -1.6630 H 1 ****1 0.0655 35 H 0.7386 -0.5506 -0.7046 H 1 ****1 0.0829 36 H -3.4213 2.4043 0.5301 H 1 ****1 0.0636 37 H -3.9159 4.6435 1.3120 H 1 ****1 0.0626 38 H 0.0685 5.7658 0.5941 H 1 ****1 0.0626 39 H 0.6133 3.4715 0.0272 H 1 ****1 0.0636 40 H 0.5415 -1.6814 2.0801 H 1 ****1 0.0270 41 H 1.9822 -1.0024 1.3615 H 1 ****1 0.0270 42 H 1.2934 -2.4727 0.7157 H 1 ****1 0.0270 43 H -3.0696 9.4273 1.3191 H 1 ****1 0.0465 44 H -3.0935 8.6928 2.9346 H 1 ****1 0.0465 45 H -4.9836 10.2543 2.4883 H 1 ****1 0.0288 46 H -5.4479 8.6171 2.9557 H 1 ****1 0.0288 47 H -6.8693 9.3242 1.1583 H 1 ****1 0.0414 48 H -6.3211 7.5458 -0.4700 H 1 ****1 0.0288 49 H -6.2087 7.0126 1.2093 H 1 ****1 0.0288 50 H -3.9415 7.7160 -0.6092 H 1 ****1 0.0465 51 H -4.3669 6.1221 0.0357 H 1 ****1 0.0465 52 H -6.2168 10.1497 -3.3087 H 1 ****1 0.0661 53 H -5.0503 11.1629 -2.4930 H 1 ****1 0.0661 54 H -6.7470 11.2899 -2.0955 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 24 27 1 29 25 26 1 30 26 21 1 31 27 28 1 32 27 29 2 33 28 30 1 34 1 31 1 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5.3668 1.0994 C.ar 1 ****1 0.0368 16 C13 -0.5285 5.0096 0.3293 C.ar 1 ****1 -0.0479 17 C14 -0.3281 3.6750 -0.0295 C.ar 1 ****1 -0.0392 18 C15 -1.8765 6.7802 1.5012 C.2 1 ****1 0.2445 19 O3 -2.4445 7.0434 2.5604 O.2 1 ****1 -0.2702 20 C16 -2.5454 -1.3421 -2.2128 C.3 1 ****1 -0.0190 21 N2 -1.4392 7.7413 0.6204 N.am 1 ****1 -0.3008 22 C17 -1.6417 9.1544 0.8903 C.3 1 ****1 0.1093 23 C18 -1.1272 10.0369 -0.2328 C.2 1 ****1 0.3242 24 O4 -1.3042 11.3422 0.1015 O.3 1 ****1 -0.4668 25 O5 -0.5894 9.6243 -1.2623 O.2 1 ****1 -0.2491 26 C19 -0.5651 12.2901 -0.6698 C.3 1 ****1 0.0817 27 H 3.5786 -1.0979 0.7091 H 1 ****1 0.0619 28 H 3.0376 0.8634 2.0284 H 1 ****1 0.0618 29 H 0.9273 2.0075 1.6997 H 1 ****1 0.0637 30 H 1.9860 -1.9350 -0.9194 H 1 ****1 0.0655 31 H -1.8879 -1.2715 -0.1566 H 1 ****1 0.0829 32 H -3.0398 2.3261 1.4086 H 1 ****1 0.0636 33 H -3.3511 4.6304 2.1055 H 1 ****1 0.0626 34 H 0.1440 5.7322 0.0281 H 1 ****1 0.0626 35 H 0.4963 3.4164 -0.5939 H 1 ****1 0.0636 36 H -2.3180 -0.8294 -3.1240 H 1 ****1 0.0270 37 H -3.5796 -1.2053 -1.9751 H 1 ****1 0.0270 38 H -2.3415 -2.3859 -2.3304 H 1 ****1 0.0270 39 H -0.9812 7.4673 -0.2069 H 1 ****1 0.1496 40 H -1.1253 9.4096 1.7921 H 1 ****1 0.0577 41 H -2.6946 9.3220 0.9811 H 1 ****1 0.0577 42 H -0.7803 13.2787 -0.3216 H 1 ****1 0.0661 43 H -0.8430 12.2062 -1.6996 H 1 ****1 0.0661 44 H 0.4820 12.0955 -0.5660 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 1 27 23 25 2 28 24 26 1 29 1 27 1 30 2 28 1 31 3 29 1 32 6 30 1 33 9 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26 44 1 @MOLECULE DC-LH-0001045 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.7287 -1.0276 -2.2537 C.ar 1 ****1 -0.0582 2 C2 -3.7049 0.3363 -2.5407 C.ar 1 ****1 -0.0598 3 C3 -2.8183 1.1828 -1.8662 C.ar 1 ****1 -0.0364 4 C4 -1.9279 0.6682 -0.9123 C.ar 1 ****1 0.0830 5 C5 -1.9165 -0.7179 -0.6974 C.ar 1 ****1 0.1432 6 C6 -2.8379 -1.5558 -1.3232 C.ar 1 ****1 -0.0180 7 N1 -1.0051 1.4828 -0.1882 N.am 1 ****1 -0.2337 8 C7 0.0705 0.8748 0.4815 C.2 1 ****1 0.2647 9 C8 0.2209 -0.6122 0.1262 C.3 1 ****1 0.1736 10 O1 -1.0189 -1.3180 0.1475 O.3 1 ****1 -0.4780 11 O2 0.8556 1.4528 1.2338 O.2 1 ****1 -0.2708 12 C9 -1.3000 2.8592 0.0371 C.ar 1 ****1 0.0416 13 C10 -2.5727 3.2553 0.4833 C.ar 1 ****1 -0.0392 14 C11 -2.8373 4.5923 0.8020 C.ar 1 ****1 -0.0479 15 C12 -1.8326 5.5507 0.6690 C.ar 1 ****1 0.0368 16 C13 -0.5735 5.1755 0.1857 C.ar 1 ****1 -0.0479 17 C14 -0.3029 3.8317 -0.1030 C.ar 1 ****1 -0.0392 18 C15 -2.0440 6.9763 1.0480 C.2 1 ****1 0.2441 19 O3 -1.4763 7.8648 0.4363 O.2 1 ****1 -0.2702 20 C16 1.1794 -1.3369 1.0616 C.3 1 ****1 -0.0190 21 N2 -2.8652 7.2014 2.1325 N.am 1 ****1 -0.3092 22 C17 -3.1404 8.5404 2.6237 C.3 1 ****1 0.0353 23 C18 -4.3227 9.2025 1.9144 C.3 1 ****1 0.0628 24 O4 -5.5147 8.4456 2.1632 O.3 1 ****1 -0.3814 25 C19 -6.6334 9.0040 1.4848 C.3 1 ****1 0.0365 26 H -4.4052 -1.6445 -2.7300 H 1 ****1 0.0619 27 H -4.3434 0.7230 -3.2533 H 1 ****1 0.0618 28 H -2.8195 2.1940 -2.0722 H 1 ****1 0.0637 29 H -2.8597 -2.5627 -1.0979 H 1 ****1 0.0655 30 H 0.6116 -0.6091 -0.8700 H 1 ****1 0.0829 31 H -3.3215 2.5514 0.5770 H 1 ****1 0.0636 32 H -3.7742 4.8685 1.1350 H 1 ****1 0.0626 33 H 0.1568 5.8903 0.0418 H 1 ****1 0.0626 34 H 0.6393 3.5564 -0.4216 H 1 ****1 0.0636 35 H 0.7796 -1.3342 2.0541 H 1 ****1 0.0270 36 H 2.1266 -0.8392 1.0574 H 1 ****1 0.0270 37 H 1.3056 -2.3466 0.7307 H 1 ****1 0.0270 38 H -3.2773 6.4317 2.5875 H 1 ****1 0.1491 39 H -2.2702 9.1448 2.4737 H 1 ****1 0.0485 40 H -3.3930 8.4570 3.6601 H 1 ****1 0.0485 41 H -4.1342 9.2350 0.8617 H 1 ****1 0.0575 42 H -4.4487 10.1981 2.2855 H 1 ****1 0.0575 43 H -7.5045 8.4176 1.6906 H 1 ****1 0.0523 44 H -6.4464 9.0073 0.4313 H 1 ****1 0.0523 45 H -6.7909 10.0071 1.8222 H 1 ****1 0.0523 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 1 27 24 25 1 28 1 26 1 29 2 27 1 30 3 28 1 31 6 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE DC-LH-0001046 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8440 -1.5385 -2.6899 C.ar 1 ****1 -0.0582 2 C2 -2.9278 -0.1658 -2.9055 C.ar 1 ****1 -0.0598 3 C3 -2.0739 0.7041 -2.2204 C.ar 1 ****1 -0.0364 4 C4 -1.1290 0.2121 -1.3035 C.ar 1 ****1 0.0830 5 C5 -1.0083 -1.1769 -1.1635 C.ar 1 ****1 0.1432 6 C6 -1.8809 -2.0449 -1.8204 C.ar 1 ****1 -0.0180 7 N1 -0.2918 1.0588 -0.5118 N.am 1 ****1 -0.2337 8 C7 0.7828 0.5017 0.1987 C.2 1 ****1 0.2647 9 C8 1.0836 -0.9446 -0.2184 C.3 1 ****1 0.1736 10 O1 -0.0774 -1.7606 -0.3454 O.3 1 ****1 -0.4780 11 O2 1.4642 1.0998 1.0324 O.2 1 ****1 -0.2708 12 C9 -0.6956 2.3989 -0.2463 C.ar 1 ****1 0.0416 13 C10 -2.0211 2.6891 0.1173 C.ar 1 ****1 -0.0392 14 C11 -2.4170 3.9971 0.3975 C.ar 1 ****1 -0.0479 15 C12 -1.4872 5.0392 0.3328 C.ar 1 ****1 0.0368 16 C13 -0.1609 4.7589 -0.0290 C.ar 1 ****1 -0.0479 17 C14 0.2346 3.4439 -0.2950 C.ar 1 ****1 -0.0392 18 C15 -1.9413 6.4396 0.6169 C.2 1 ****1 0.2443 19 O3 -3.1037 6.7606 0.4234 O.2 1 ****1 -0.2702 20 C16 2.0171 -1.6342 0.7698 C.3 1 ****1 -0.0190 21 N2 -0.9699 7.2766 1.1161 N.am 1 ****1 -0.3072 22 C17 -1.2480 8.6582 1.4326 C.3 1 ****1 0.0371 23 C18 -0.0053 9.5037 1.3086 C.ar 1 ****1 -0.0303 24 C19 0.3504 10.0540 0.0679 C.ar 1 ****1 -0.0571 25 C20 1.4921 10.8486 -0.0581 C.ar 1 ****1 -0.0615 26 C21 2.2998 11.0905 1.0508 C.ar 1 ****1 -0.0617 27 C22 1.9689 10.5340 2.2851 C.ar 1 ****1 -0.0615 28 C23 0.8248 9.7410 2.4141 C.ar 1 ****1 -0.0571 29 H -3.4933 -2.1789 -3.1729 H 1 ****1 0.0619 30 H -3.6207 0.2102 -3.5714 H 1 ****1 0.0618 31 H -2.1382 1.7200 -2.3901 H 1 ****1 0.0637 32 H -1.8128 -3.0624 -1.6621 H 1 ****1 0.0655 33 H 1.5444 -0.8487 -1.1793 H 1 ****1 0.0829 34 H -2.7113 1.9243 0.1780 H 1 ****1 0.0636 35 H -3.3970 4.1957 0.6528 H 1 ****1 0.0626 36 H 0.5257 5.5261 -0.0992 H 1 ****1 0.0626 37 H 1.2194 3.2426 -0.5288 H 1 ****1 0.0636 38 H 1.5324 -1.7169 1.7201 H 1 ****1 0.0270 39 H 2.9130 -1.0588 0.8752 H 1 ****1 0.0270 40 H 2.2612 -2.6111 0.4077 H 1 ****1 0.0270 41 H -0.0620 6.9247 1.2612 H 1 ****1 0.1493 42 H -1.6142 8.7200 2.4361 H 1 ****1 0.0512 43 H -1.9790 9.0247 0.7426 H 1 ****1 0.0512 44 H -0.2375 9.8696 -0.7600 H 1 ****1 0.0621 45 H 1.7375 11.2569 -0.9736 H 1 ****1 0.0618 46 H 3.1414 11.6806 0.9586 H 1 ****1 0.0618 47 H 2.5700 10.7078 3.1058 H 1 ****1 0.0618 48 H 0.5893 9.3271 3.3297 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 1 29 1 33 2 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 13 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0001047 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.0135 -0.1038 0.9161 C.ar 1 ****1 -0.0582 2 C2 2.4441 0.9475 1.6305 C.ar 1 ****1 -0.0598 3 C3 1.2145 1.4782 1.2340 C.ar 1 ****1 -0.0364 4 C4 0.5344 0.9621 0.1191 C.ar 1 ****1 0.0830 5 C5 1.0891 -0.1421 -0.5407 C.ar 1 ****1 0.1432 6 C6 2.3361 -0.6497 -0.1721 C.ar 1 ****1 -0.0180 7 N1 -0.7096 1.4880 -0.3427 N.am 1 ****1 -0.2337 8 C7 -1.4878 0.7460 -1.2413 C.2 1 ****1 0.2647 9 C8 -0.9512 -0.6777 -1.4633 C.3 1 ****1 0.1736 10 O1 0.4660 -0.7592 -1.5931 O.3 1 ****1 -0.4780 11 O2 -2.5289 1.1443 -1.7652 O.2 1 ****1 -0.2708 12 C9 -1.0761 2.8203 -0.0010 C.ar 1 ****1 0.0416 13 C10 -2.3487 3.0985 0.5110 C.ar 1 ****1 -0.0392 14 C11 -2.6924 4.4051 0.8796 C.ar 1 ****1 -0.0479 15 C12 -1.7860 5.4562 0.6916 C.ar 1 ****1 0.0368 16 C13 -0.5223 5.1885 0.1549 C.ar 1 ****1 -0.0479 17 C14 -0.1724 3.8791 -0.1879 C.ar 1 ****1 -0.0392 18 C15 -2.1834 6.8312 1.1032 C.2 1 ****1 0.2443 19 O3 -2.9905 6.9957 2.0092 O.2 1 ****1 -0.2702 20 C16 -1.5578 -1.3164 -2.7081 C.3 1 ****1 -0.0190 21 N2 -1.6119 7.8678 0.3985 N.am 1 ****1 -0.3072 22 C17 -1.9635 9.2392 0.6878 C.3 1 ****1 0.0374 23 C18 -1.2100 10.1916 -0.2088 C.ar 1 ****1 -0.0274 24 C19 0.0694 10.6222 0.1911 C.ar 1 ****1 -0.0568 25 C20 0.8152 11.4955 -0.6009 C.ar 1 ****1 -0.0614 26 C21 0.2967 11.9482 -1.8087 C.ar 1 ****1 -0.0615 27 C22 -0.9628 11.5196 -2.2287 C.ar 1 ****1 -0.0585 28 C23 -1.7221 10.6323 -1.4481 C.ar 1 ****1 -0.0458 29 C24 -3.0827 10.2178 -1.9401 C.3 1 ****1 -0.0394 30 H 3.9351 -0.4775 1.1921 H 1 ****1 0.0619 31 H 2.9313 1.3348 2.4537 H 1 ****1 0.0618 32 H 0.8007 2.2591 1.7669 H 1 ****1 0.0637 33 H 2.7554 -1.4279 -0.7046 H 1 ****1 0.0655 34 H -1.2391 -1.2012 -0.5756 H 1 ****1 0.0829 35 H -3.0370 2.3371 0.6175 H 1 ****1 0.0636 36 H -3.6191 4.5947 1.2922 H 1 ****1 0.0626 37 H 0.1514 5.9571 0.0120 H 1 ****1 0.0626 38 H 0.7615 3.6881 -0.5831 H 1 ****1 0.0636 39 H -1.2507 -0.7698 -3.5752 H 1 ****1 0.0270 40 H -2.6251 -1.2980 -2.6344 H 1 ****1 0.0270 41 H -1.2233 -2.3296 -2.7882 H 1 ****1 0.0270 42 H -0.9568 7.6722 -0.3099 H 1 ****1 0.1493 43 H -1.7227 9.4544 1.7078 H 1 ****1 0.0512 44 H -3.0119 9.3659 0.5152 H 1 ****1 0.0512 45 H 0.4618 10.2864 1.0845 H 1 ****1 0.0621 46 H 1.7497 11.8047 -0.2909 H 1 ****1 0.0618 47 H 0.8424 12.6002 -2.3936 H 1 ****1 0.0618 48 H -1.3423 11.8594 -3.1262 H 1 ****1 0.0620 49 H -3.2679 10.6639 -2.8949 H 1 ****1 0.0278 50 H -3.8277 10.5425 -1.2442 H 1 ****1 0.0278 51 H -3.1197 9.1523 -2.0311 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @MOLECULE DC-LH-0001048 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8796 -0.4994 -0.0608 C.ar 1 ****1 -0.0582 2 C2 2.5612 0.5831 0.7545 C.ar 1 ****1 -0.0598 3 C3 1.2445 1.0425 0.8220 C.ar 1 ****1 -0.0364 4 C4 0.2304 0.4306 0.0675 C.ar 1 ****1 0.0830 5 C5 0.5553 -0.7074 -0.6808 C.ar 1 ****1 0.1432 6 C6 1.8750 -1.1491 -0.7759 C.ar 1 ****1 -0.0180 7 N1 -1.1126 0.9111 0.0483 N.am 1 ****1 -0.2337 8 C7 -2.1313 0.1048 -0.4810 C.2 1 ****1 0.2647 9 C8 -1.6637 -1.3310 -0.7762 C.3 1 ****1 0.1736 10 O1 -0.3790 -1.4155 -1.3890 O.3 1 ****1 -0.4780 11 O2 -3.2990 0.4601 -0.6450 O.2 1 ****1 -0.2708 12 C9 -1.3660 2.2768 0.3667 C.ar 1 ****1 0.0416 13 C10 -2.4196 2.6246 1.2186 C.ar 1 ****1 -0.0392 14 C11 -2.6721 3.9667 1.5282 C.ar 1 ****1 -0.0479 15 C12 -1.8874 4.9844 0.9593 C.ar 1 ****1 0.0368 16 C13 -0.8503 4.6416 0.0858 C.ar 1 ****1 -0.0479 17 C14 -0.5885 3.3020 -0.2016 C.ar 1 ****1 -0.0392 18 C15 -2.1678 6.4383 1.2141 C.2 1 ****1 0.2443 19 O3 -1.8959 7.2740 0.3672 O.2 1 ****1 -0.2702 20 C16 -2.6448 -2.0691 -1.6807 C.3 1 ****1 -0.0190 21 N2 -2.6920 6.7241 2.4524 N.am 1 ****1 -0.3072 22 C17 -2.9750 8.0793 2.8682 C.3 1 ****1 0.0385 23 C18 -4.3945 8.5053 2.5809 C.ar 1 ****1 -0.0120 24 C19 -4.6780 9.1141 1.3442 C.ar 1 ****1 -0.0557 25 C20 -5.9542 9.6022 1.0532 C.ar 1 ****1 -0.0614 26 C21 -6.9787 9.4726 1.9854 C.ar 1 ****1 -0.0604 27 C22 -6.7284 8.8394 3.2025 C.ar 1 ****1 -0.0431 28 C23 -5.4465 8.3550 3.4983 C.ar 1 ****1 0.0456 29 Cl1 -5.2159 7.5936 5.0328 Cl 1 ****1 -0.0832 30 H 3.8575 -0.8204 -0.1355 H 1 ****1 0.0619 31 H 3.2984 1.0461 1.3088 H 1 ****1 0.0618 32 H 1.0137 1.8411 1.4335 H 1 ****1 0.0637 33 H 2.1075 -1.9563 -1.3754 H 1 ****1 0.0655 34 H -1.6097 -1.7849 0.1913 H 1 ****1 0.0829 35 H -3.0161 1.8856 1.6225 H 1 ****1 0.0636 36 H -3.4374 4.2095 2.1765 H 1 ****1 0.0626 37 H -0.2770 5.3821 -0.3476 H 1 ****1 0.0626 38 H 0.1858 3.0600 -0.8394 H 1 ****1 0.0636 39 H -2.6757 -1.5919 -2.6379 H 1 ****1 0.0270 40 H -3.6199 -2.0491 -1.2406 H 1 ****1 0.0270 41 H -2.3272 -3.0841 -1.7983 H 1 ****1 0.0270 42 H -2.8802 5.9842 3.0741 H 1 ****1 0.1493 43 H -2.3105 8.7395 2.3509 H 1 ****1 0.0512 44 H -2.8387 8.1217 3.9286 H 1 ****1 0.0512 45 H -3.9293 9.2015 0.6393 H 1 ****1 0.0621 46 H -6.1370 10.0592 0.1461 H 1 ****1 0.0618 47 H -7.9192 9.8432 1.7774 H 1 ****1 0.0618 48 H -7.4908 8.7268 3.8889 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 @MOLECULE DC-LH-0001049 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.2786 1.5429 -3.5125 C.ar 1 ****1 -0.0582 2 C2 3.1744 2.4893 -2.4963 C.ar 1 ****1 -0.0598 3 C3 2.2192 2.3285 -1.4911 C.ar 1 ****1 -0.0364 4 C4 1.3514 1.2229 -1.4971 C.ar 1 ****1 0.0830 5 C5 1.5370 0.2348 -2.4703 C.ar 1 ****1 0.1432 6 C6 2.4625 0.4118 -3.4976 C.ar 1 ****1 -0.0180 7 N1 0.2840 1.0732 -0.5597 N.am 1 ****1 -0.2337 8 C7 -0.3583 -0.1657 -0.4351 C.2 1 ****1 0.2647 9 C8 0.3887 -1.2849 -1.1742 C.3 1 ****1 0.1736 10 O1 0.7969 -0.9187 -2.4931 O.3 1 ****1 -0.4780 11 O2 -1.3783 -0.3723 0.2221 O.2 1 ****1 -0.2708 12 C9 -0.3045 2.2420 -0.0027 C.ar 1 ****1 0.0416 13 C10 -0.6559 2.2983 1.3503 C.ar 1 ****1 -0.0392 14 C11 -1.1813 3.4783 1.8885 C.ar 1 ****1 -0.0479 15 C12 -1.3989 4.5963 1.0689 C.ar 1 ****1 0.0368 16 C13 -1.0978 4.5240 -0.2937 C.ar 1 ****1 -0.0479 17 C14 -0.5627 3.3528 -0.8219 C.ar 1 ****1 -0.0392 18 C15 -1.9034 5.8562 1.6725 C.2 1 ****1 0.2443 19 O3 -1.6340 6.1334 2.8397 O.2 1 ****1 -0.2702 20 C16 -0.4556 -2.5470 -1.2851 C.3 1 ****1 -0.0190 21 N2 -2.6675 6.6515 0.8552 N.am 1 ****1 -0.3071 22 C17 -3.1851 7.9210 1.3086 C.3 1 ****1 0.0399 23 C18 -4.0221 8.5851 0.2520 C.ar 1 ****1 0.0048 24 C19 -5.3971 8.3253 0.1486 C.ar 1 ****1 -0.0543 25 C20 -6.1641 8.9449 -0.8438 C.ar 1 ****1 -0.0613 26 C21 -5.5700 9.8361 -1.7373 C.ar 1 ****1 -0.0590 27 C22 -4.2033 10.0919 -1.6515 C.ar 1 ****1 -0.0261 28 C23 -3.4410 9.4553 -0.6745 C.ar 1 ****1 0.1281 29 F1 -2.1203 9.6822 -0.6425 F 1 ****1 -0.2051 30 H 3.9593 1.6783 -4.2762 H 1 ****1 0.0619 31 H 3.8023 3.3082 -2.4863 H 1 ****1 0.0618 32 H 2.1495 3.0284 -0.7360 H 1 ****1 0.0637 33 H 2.5439 -0.2934 -4.2466 H 1 ****1 0.0655 34 H 1.2602 -1.4654 -0.5803 H 1 ****1 0.0829 35 H -0.5275 1.4694 1.9515 H 1 ****1 0.0636 36 H -1.4100 3.5265 2.8937 H 1 ****1 0.0626 37 H -1.2715 5.3362 -0.9062 H 1 ****1 0.0626 38 H -0.3526 3.3000 -1.8309 H 1 ****1 0.0636 39 H -1.3208 -2.3461 -1.8817 H 1 ****1 0.0270 40 H -0.7607 -2.8590 -0.3081 H 1 ****1 0.0270 41 H 0.1213 -3.3229 -1.7433 H 1 ****1 0.0270 42 H -2.8670 6.3497 -0.0604 H 1 ****1 0.1493 43 H -2.3650 8.5622 1.5561 H 1 ****1 0.0513 44 H -3.8032 7.7446 2.1641 H 1 ****1 0.0513 45 H -5.8460 7.6721 0.8097 H 1 ****1 0.0622 46 H -7.1734 8.7419 -0.9150 H 1 ****1 0.0618 47 H -6.1405 10.3040 -2.4589 H 1 ****1 0.0618 48 H -3.7573 10.7505 -2.3091 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 @MOLECULE DC-LH-0001050 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6190 -1.0576 -2.9423 C.ar 1 ****1 -0.0582 2 C2 -2.7343 0.3277 -3.0128 C.ar 1 ****1 -0.0598 3 C3 -1.8947 1.1406 -2.2448 C.ar 1 ****1 -0.0364 4 C4 -0.9308 0.5782 -1.3899 C.ar 1 ****1 0.0830 5 C5 -0.7861 -0.8157 -1.3891 C.ar 1 ****1 0.1432 6 C6 -1.6436 -1.6300 -2.1297 C.ar 1 ****1 -0.0180 7 N1 -0.0944 1.3582 -0.5314 N.am 1 ****1 -0.2337 8 C7 0.9960 0.7523 0.1120 C.2 1 ****1 0.2647 9 C8 1.3073 -0.6482 -0.4340 C.3 1 ****1 0.1736 10 O1 0.1562 -1.4624 -0.6340 O.3 1 ****1 -0.4780 11 O2 1.6858 1.2829 0.9836 O.2 1 ****1 -0.2708 12 C9 -0.5018 2.6698 -0.1517 C.ar 1 ****1 0.0416 13 C10 -1.8208 2.9169 0.2587 C.ar 1 ****1 -0.0392 14 C11 -2.2208 4.1968 0.6567 C.ar 1 ****1 -0.0479 15 C12 -1.3016 5.2508 0.6434 C.ar 1 ****1 0.0368 16 C13 0.0238 5.0046 0.2709 C.ar 1 ****1 -0.0479 17 C14 0.4235 3.7206 -0.1160 C.ar 1 ****1 -0.0392 18 C15 -1.7569 6.6058 1.0790 C.2 1 ****1 0.2443 19 O3 -2.6931 6.7320 1.8519 O.2 1 ****1 -0.2702 20 C16 2.2506 -1.4147 0.4863 C.3 1 ****1 -0.0190 21 N2 -1.0646 7.6670 0.5223 N.am 1 ****1 -0.3072 22 C17 -1.3911 9.0367 0.8438 C.3 1 ****1 0.0371 23 C18 -0.1752 9.9156 0.6883 C.ar 1 ****1 -0.0301 24 C19 0.1288 10.5290 -0.5342 C.ar 1 ****1 -0.0571 25 C20 1.2616 11.3370 -0.6565 C.ar 1 ****1 -0.0612 26 C21 2.1122 11.5245 0.4338 C.ar 1 ****1 -0.0588 27 C22 1.8437 10.8959 1.6541 C.ar 1 ****1 -0.0501 28 C23 0.6927 10.1054 1.7751 C.ar 1 ****1 -0.0542 29 C24 2.7398 11.1121 2.8378 C.3 1 ****1 -0.0397 30 H -3.2543 -1.6586 -3.4903 H 1 ****1 0.0619 31 H -3.4401 0.7553 -3.6324 H 1 ****1 0.0618 32 H -1.9838 2.1668 -2.3064 H 1 ****1 0.0637 33 H -1.5549 -2.6567 -2.0752 H 1 ****1 0.0655 34 H 1.7624 -0.4600 -1.3840 H 1 ****1 0.0829 35 H -2.5048 2.1441 0.2671 H 1 ****1 0.0636 36 H -3.1932 4.3633 0.9598 H 1 ****1 0.0626 37 H 0.7111 5.7744 0.2813 H 1 ****1 0.0626 38 H 1.4068 3.5467 -0.3767 H 1 ****1 0.0636 39 H 1.7694 -1.5878 1.4262 H 1 ****1 0.0270 40 H 3.1409 -0.8419 0.6416 H 1 ****1 0.0270 41 H 2.5035 -2.3523 0.0370 H 1 ****1 0.0270 42 H -0.3314 7.4837 -0.1086 H 1 ****1 0.1493 43 H -1.7373 9.0890 1.8549 H 1 ****1 0.0512 44 H -2.1547 9.3781 0.1765 H 1 ****1 0.0512 45 H -0.4877 10.3830 -1.3488 H 1 ****1 0.0621 46 H 1.4703 11.7970 -1.5565 H 1 ****1 0.0618 47 H 2.9428 12.1295 0.3393 H 1 ****1 0.0620 48 H 0.4796 9.6549 2.6788 H 1 ****1 0.0623 49 H 3.5605 11.7374 2.5544 H 1 ****1 0.0278 50 H 3.1116 10.1691 3.1805 H 1 ****1 0.0278 51 H 2.1863 11.5838 3.6226 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 29 1 32 28 23 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @MOLECULE DC-LH-0001051 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.0789 -0.1464 -0.4020 C.ar 1 ****1 -0.0582 2 C2 3.5185 0.6821 0.5679 C.ar 1 ****1 -0.0598 3 C3 2.1669 1.0326 0.4961 C.ar 1 ****1 -0.0364 4 C4 1.3609 0.5610 -0.5512 C.ar 1 ****1 0.0830 5 C5 1.9186 -0.3513 -1.4571 C.ar 1 ****1 0.1432 6 C6 3.2755 -0.6729 -1.4108 C.ar 1 ****1 -0.0180 7 N1 -0.0004 0.9605 -0.7179 N.am 1 ****1 -0.2337 8 C7 -0.8272 0.2397 -1.5918 C.2 1 ****1 0.2647 9 C8 -0.1822 -1.0711 -2.0758 C.3 1 ****1 0.1736 10 O1 1.1864 -0.9367 -2.4555 O.3 1 ****1 -0.4780 11 O2 -1.9686 0.5696 -1.9144 O.2 1 ****1 -0.2708 12 C9 -0.4161 2.2364 -0.2311 C.ar 1 ****1 0.0416 13 C10 -1.6141 2.3815 0.4772 C.ar 1 ****1 -0.0392 14 C11 -2.0123 3.6434 0.9512 C.ar 1 ****1 -0.0479 15 C12 -1.2406 4.7844 0.6839 C.ar 1 ****1 0.0368 16 C13 -0.0552 4.6448 -0.0434 C.ar 1 ****1 -0.0479 17 C14 0.3480 3.3841 -0.5005 C.ar 1 ****1 -0.0392 18 C15 -1.6959 6.1142 1.2096 C.2 1 ****1 0.2443 19 O3 -2.3923 6.1808 2.2099 O.2 1 ****1 -0.2702 20 C16 -0.9239 -1.6536 -3.2729 C.3 1 ****1 -0.0190 21 N2 -1.2917 7.2231 0.4871 N.am 1 ****1 -0.3072 22 C17 -1.7176 8.5613 0.8641 C.3 1 ****1 0.0372 23 C18 -1.1094 9.6071 -0.0421 C.ar 1 ****1 -0.0289 24 C19 -1.7748 10.0232 -1.2066 C.ar 1 ****1 -0.0570 25 C20 -1.1859 10.9472 -2.0766 C.ar 1 ****1 -0.0601 26 C21 0.0843 11.4532 -1.8043 C.ar 1 ****1 -0.0434 27 C22 0.7486 11.0534 -0.6473 C.ar 1 ****1 0.0413 28 C23 0.1562 10.1472 0.2365 C.ar 1 ****1 -0.0387 29 Cl1 2.3227 11.6666 -0.3161 Cl 1 ****1 -0.0835 30 H 5.0861 -0.3693 -0.3731 H 1 ****1 0.0619 31 H 4.1023 1.0378 1.3410 H 1 ****1 0.0618 32 H 1.7582 1.6440 1.2201 H 1 ****1 0.0637 33 H 3.6830 -1.2995 -2.1224 H 1 ****1 0.0655 34 H -0.2437 -1.7200 -1.2273 H 1 ****1 0.0829 35 H -2.2090 1.5568 0.6528 H 1 ****1 0.0636 36 H -2.8810 3.7316 1.5013 H 1 ****1 0.0626 37 H 0.5252 5.4741 -0.2444 H 1 ****1 0.0626 38 H 1.2208 3.2966 -1.0442 H 1 ****1 0.0636 39 H -0.8438 -0.9830 -4.1029 H 1 ****1 0.0270 40 H -1.9552 -1.7890 -3.0220 H 1 ****1 0.0270 41 H -0.4934 -2.5977 -3.5343 H 1 ****1 0.0270 42 H -0.7060 7.1039 -0.2952 H 1 ****1 0.1493 43 H -1.4125 8.7532 1.8716 H 1 ****1 0.0512 44 H -2.7824 8.6146 0.7742 H 1 ****1 0.0512 45 H -2.7094 9.6430 -1.4233 H 1 ****1 0.0621 46 H -1.6926 11.2548 -2.9214 H 1 ****1 0.0618 47 H 0.5291 12.1191 -2.4553 H 1 ****1 0.0632 48 H 0.6521 9.8734 1.0991 H 1 ****1 0.0635 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 29 1 32 28 23 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 @MOLECULE DC-LH-0001052 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4107 -1.5425 1.1996 C.ar 1 ****1 -0.0582 2 C2 1.0274 -0.3313 1.7686 C.ar 1 ****1 -0.0598 3 C3 -0.1842 0.2622 1.4030 C.ar 1 ****1 -0.0364 4 C4 -1.0278 -0.3456 0.4584 C.ar 1 ****1 0.0830 5 C5 -0.6561 -1.5979 -0.0486 C.ar 1 ****1 0.1432 6 C6 0.5670 -2.1781 0.2913 C.ar 1 ****1 -0.0180 7 N1 -2.2512 0.2420 0.0156 N.am 1 ****1 -0.2337 8 C7 -3.1718 -0.5228 -0.7105 C.2 1 ****1 0.2647 9 C8 -2.8190 -2.0172 -0.7420 C.3 1 ****1 0.1736 10 O1 -1.4357 -2.3004 -0.9289 O.3 1 ****1 -0.4780 11 O2 -4.2010 -0.0810 -1.2236 O.2 1 ****1 -0.2708 12 C9 -2.4597 1.6391 0.1788 C.ar 1 ****1 0.0416 13 C10 -3.6554 2.1148 0.7327 C.ar 1 ****1 -0.0392 14 C11 -3.8568 3.4882 0.9227 C.ar 1 ****1 -0.0479 15 C12 -2.8739 4.4022 0.5240 C.ar 1 ****1 0.0368 16 C13 -1.6932 3.9300 -0.0639 C.ar 1 ****1 -0.0479 17 C14 -1.4878 2.5604 -0.2358 C.ar 1 ****1 -0.0392 18 C15 -3.0093 5.8698 0.7224 C.2 1 ****1 0.2443 19 O3 -1.9990 6.5577 0.8537 O.2 1 ****1 -0.2702 20 C16 -3.5809 -2.7413 -1.8464 C.3 1 ****1 -0.0190 21 N2 -4.2823 6.3912 0.7154 N.am 1 ****1 -0.3072 22 C17 -4.5167 7.8090 0.8746 C.3 1 ****1 0.0372 23 C18 -4.8025 8.1566 2.3117 C.ar 1 ****1 -0.0276 24 C19 -3.7566 8.4980 3.1853 C.ar 1 ****1 -0.0569 25 C20 -4.0134 8.7865 4.5288 C.ar 1 ****1 -0.0587 26 C21 -5.3185 8.7324 5.0134 C.ar 1 ****1 -0.0264 27 C22 -6.3539 8.3955 4.1500 C.ar 1 ****1 0.1237 28 C23 -6.1103 8.1061 2.8110 C.ar 1 ****1 -0.0218 29 F1 -7.6093 8.3434 4.6145 F 1 ****1 -0.2055 30 H 2.3168 -1.9682 1.4498 H 1 ****1 0.0619 31 H 1.6385 0.1290 2.4612 H 1 ****1 0.0618 32 H -0.4626 1.1584 1.8326 H 1 ****1 0.0637 33 H 0.8464 -3.0777 -0.1302 H 1 ****1 0.0655 34 H -3.1003 -2.3655 0.2298 H 1 ****1 0.0829 35 H -4.3945 1.4474 1.0033 H 1 ****1 0.0636 36 H -4.7300 3.8263 1.3567 H 1 ****1 0.0626 37 H -0.9707 4.5994 -0.3719 H 1 ****1 0.0626 38 H -0.6147 2.2236 -0.6709 H 1 ****1 0.0636 39 H -3.2714 -2.3650 -2.7990 H 1 ****1 0.0270 40 H -4.6309 -2.5771 -1.7220 H 1 ****1 0.0270 41 H -3.3751 -3.7900 -1.7932 H 1 ****1 0.0270 42 H -5.0501 5.7860 0.5995 H 1 ****1 0.1493 43 H -5.3549 8.0937 0.2735 H 1 ****1 0.0512 44 H -3.6363 8.3342 0.5680 H 1 ****1 0.0512 45 H -2.7880 8.5361 2.8313 H 1 ****1 0.0621 46 H -3.2376 9.0392 5.1606 H 1 ****1 0.0619 47 H -5.5146 8.9408 6.0049 H 1 ****1 0.0646 48 H -6.8923 7.8544 2.1864 H 1 ****1 0.0649 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 29 1 32 28 23 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 @MOLECULE DC-LH-0001053 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3957 -0.8490 -3.3029 C.ar 1 ****1 -0.0582 2 C2 -3.3226 0.5348 -3.4569 C.ar 1 ****1 -0.0598 3 C3 -2.5680 1.3069 -2.5658 C.ar 1 ****1 -0.0364 4 C4 -1.8574 0.6981 -1.5222 C.ar 1 ****1 0.0830 5 C5 -1.8845 -0.7033 -1.4335 C.ar 1 ****1 0.1432 6 C6 -2.6801 -1.4703 -2.2837 C.ar 1 ****1 -0.0180 7 N1 -1.0674 1.4299 -0.5849 N.am 1 ****1 -0.2337 8 C7 -0.1408 0.7441 0.2178 C.2 1 ****1 0.2647 9 C8 0.0742 -0.7051 -0.2391 C.3 1 ****1 0.1736 10 O1 -1.1461 -1.3929 -0.5058 O.3 1 ****1 -0.4780 11 O2 0.4892 1.2399 1.1521 O.2 1 ****1 -0.2708 12 C9 -1.3495 2.8010 -0.3210 C.ar 1 ****1 0.0416 13 C10 -2.6534 3.2221 -0.0179 C.ar 1 ****1 -0.0392 14 C11 -2.9015 4.5401 0.3838 C.ar 1 ****1 -0.0479 15 C12 -1.8467 5.4586 0.4767 C.ar 1 ****1 0.0368 16 C13 -0.5553 5.0608 0.1164 C.ar 1 ****1 -0.0479 17 C14 -0.3058 3.7345 -0.2553 C.ar 1 ****1 -0.0392 18 C15 -2.0592 6.8524 0.9763 C.2 1 ****1 0.2443 19 O3 -1.3722 7.7730 0.5658 O.2 1 ****1 -0.2702 20 C16 0.8538 -1.5200 0.7838 C.3 1 ****1 -0.0190 21 N2 -3.0296 6.9855 1.9500 N.am 1 ****1 -0.3072 22 C17 -3.2870 8.2617 2.5836 C.3 1 ****1 0.0371 23 C18 -4.3754 8.1573 3.6246 C.ar 1 ****1 -0.0303 24 C19 -4.1255 8.4774 4.9662 C.ar 1 ****1 -0.0568 25 C20 -5.1406 8.3810 5.9251 C.ar 1 ****1 -0.0585 26 C21 -6.4243 7.9600 5.5630 C.ar 1 ****1 -0.0504 27 C22 -6.6821 7.6554 4.2220 C.ar 1 ****1 -0.0585 28 C23 -5.6685 7.7517 3.2636 C.ar 1 ****1 -0.0568 29 C24 -7.5226 7.8704 6.5819 C.3 1 ****1 -0.0397 30 H -3.9787 -1.4109 -3.9428 H 1 ****1 0.0619 31 H -3.8276 0.9923 -4.2320 H 1 ****1 0.0618 32 H -2.5346 2.3323 -2.6782 H 1 ****1 0.0637 33 H -2.7380 -2.4930 -2.1578 H 1 ****1 0.0655 34 H 0.6351 -0.6202 -1.1463 H 1 ****1 0.0829 35 H -3.4365 2.5540 -0.0917 H 1 ****1 0.0636 36 H -3.8634 4.8362 0.6121 H 1 ****1 0.0626 37 H 0.2157 5.7468 0.1246 H 1 ****1 0.0626 38 H 0.6568 3.4407 -0.4834 H 1 ****1 0.0636 39 H 0.2843 -1.5985 1.6862 H 1 ****1 0.0270 40 H 1.7851 -1.0355 0.9908 H 1 ****1 0.0270 41 H 1.0400 -2.4986 0.3931 H 1 ****1 0.0270 42 H -3.5562 6.1980 2.2182 H 1 ****1 0.1493 43 H -3.5881 8.9658 1.8362 H 1 ****1 0.0512 44 H -2.3889 8.5805 3.0700 H 1 ****1 0.0512 45 H -3.1830 8.7875 5.2499 H 1 ****1 0.0621 46 H -4.9400 8.6228 6.9082 H 1 ****1 0.0620 47 H -7.6283 7.3572 3.9378 H 1 ****1 0.0620 48 H -5.8744 7.5215 2.2789 H 1 ****1 0.0621 49 H -7.1390 8.1383 7.5442 H 1 ****1 0.0278 50 H -7.8986 6.8691 6.6139 H 1 ****1 0.0278 51 H -8.3131 8.5399 6.3141 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @MOLECULE DC-LH-0001054 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3944 -0.8707 -0.3372 C.ar 1 ****1 -0.0582 2 C2 1.8387 0.1335 0.4510 C.ar 1 ****1 -0.0598 3 C3 0.6612 0.7680 0.0479 C.ar 1 ****1 -0.0364 4 C4 0.0300 0.4158 -1.1563 C.ar 1 ****1 0.0830 5 C5 0.5573 -0.6559 -1.8882 C.ar 1 ****1 0.1432 6 C6 1.7492 -1.2711 -1.5054 C.ar 1 ****1 -0.0180 7 N1 -1.1316 1.0836 -1.6502 N.am 1 ****1 -0.2337 8 C7 -1.8890 0.4915 -2.6724 C.2 1 ****1 0.2647 9 C8 -1.4465 -0.9473 -2.9890 C.3 1 ****1 0.1736 10 O1 -0.0338 -1.1302 -3.0289 O.3 1 ****1 -0.4780 11 O2 -2.8516 1.0179 -3.2321 O.2 1 ****1 -0.2708 12 C9 -1.4183 2.4098 -1.2114 C.ar 1 ****1 0.0416 13 C10 -2.7222 2.7678 -0.8529 C.ar 1 ****1 -0.0392 14 C11 -3.0032 4.0576 -0.3882 C.ar 1 ****1 -0.0479 15 C12 -1.9912 5.0241 -0.3184 C.ar 1 ****1 0.0368 16 C13 -0.6902 4.6809 -0.6961 C.ar 1 ****1 -0.0479 17 C14 -0.4090 3.3858 -1.1450 C.ar 1 ****1 -0.0392 18 C15 -2.2602 6.4094 0.1683 C.2 1 ****1 0.2443 19 O3 -1.3662 7.0859 0.6584 O.2 1 ****1 -0.2702 20 C16 -1.9978 -1.4262 -4.3273 C.3 1 ****1 -0.0190 21 N2 -3.5525 6.8597 0.0093 N.am 1 ****1 -0.3072 22 C17 -3.9498 8.1806 0.4320 C.3 1 ****1 0.0371 23 C18 -5.4023 8.4216 0.1077 C.ar 1 ****1 -0.0302 24 C19 -6.4027 8.0653 1.0240 C.ar 1 ****1 -0.0557 25 C20 -7.7504 8.2704 0.7176 C.ar 1 ****1 -0.0431 26 C21 -8.1053 8.8221 -0.5113 C.ar 1 ****1 0.0410 27 C22 -7.1245 9.1594 -1.4414 C.ar 1 ****1 -0.0431 28 C23 -5.7764 8.9535 -1.1356 C.ar 1 ****1 -0.0557 29 Cl1 -9.7645 9.0862 -0.8825 Cl 1 ****1 -0.0835 30 H 3.2816 -1.3172 -0.0570 H 1 ****1 0.0619 31 H 2.2970 0.4093 1.3336 H 1 ****1 0.0618 32 H 0.2501 1.5046 0.6423 H 1 ****1 0.0637 33 H 2.1527 -2.0221 -2.0869 H 1 ****1 0.0655 34 H -1.8434 -1.5194 -2.1766 H 1 ****1 0.0829 35 H -3.4831 2.0750 -0.9317 H 1 ****1 0.0636 36 H -3.9628 4.2986 -0.0949 H 1 ****1 0.0626 37 H 0.0639 5.3834 -0.6438 H 1 ****1 0.0626 38 H 0.5525 3.1440 -1.4313 H 1 ****1 0.0636 39 H -1.5822 -0.8350 -5.1164 H 1 ****1 0.0270 40 H -3.0632 -1.3267 -4.3302 H 1 ****1 0.0270 41 H -1.7351 -2.4529 -4.4744 H 1 ****1 0.0270 42 H -4.2210 6.2658 -0.4027 H 1 ****1 0.1493 43 H -3.3501 8.9080 -0.0743 H 1 ****1 0.0512 44 H -3.8122 8.2625 1.4899 H 1 ****1 0.0512 45 H -6.1414 7.6485 1.9312 H 1 ****1 0.0621 46 H -8.4809 8.0138 1.3999 H 1 ****1 0.0632 47 H -7.3927 9.5603 -2.3538 H 1 ****1 0.0632 48 H -5.0511 9.1943 -1.8291 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0001055 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.0880 -1.7067 -3.3028 C.ar 1 ****1 -0.0582 2 C2 -4.3423 -0.3574 -3.5321 C.ar 1 ****1 -0.0598 3 C3 -3.4364 0.6113 -3.0902 C.ar 1 ****1 -0.0364 4 C4 -2.2658 0.2438 -2.4062 C.ar 1 ****1 0.0830 5 C5 -1.9998 -1.1219 -2.2404 C.ar 1 ****1 0.1432 6 C6 -2.9157 -2.0898 -2.6556 C.ar 1 ****1 -0.0180 7 N1 -1.3339 1.1987 -1.8976 N.am 1 ****1 -0.2337 8 C7 -0.0760 0.7696 -1.4478 C.2 1 ****1 0.2647 9 C8 0.2266 -0.6929 -1.8030 C.3 1 ****1 0.1736 10 O1 -0.8672 -1.5874 -1.6283 O.3 1 ****1 -0.4780 11 O2 0.7481 1.4821 -0.8726 O.2 1 ****1 -0.2708 12 C9 -1.7675 2.5248 -1.6032 C.ar 1 ****1 0.0416 13 C10 -2.9591 2.7385 -0.8952 C.ar 1 ****1 -0.0392 14 C11 -3.3231 4.0193 -0.4783 C.ar 1 ****1 -0.0479 15 C12 -2.5056 5.1177 -0.7791 C.ar 1 ****1 0.0368 16 C13 -1.3264 4.9177 -1.5054 C.ar 1 ****1 -0.0479 17 C14 -0.9569 3.6276 -1.9072 C.ar 1 ****1 -0.0392 18 C15 -2.8382 6.4823 -0.2626 C.2 1 ****1 0.2443 19 O3 -1.9495 7.3028 -0.0511 O.2 1 ****1 -0.2702 20 C16 1.3845 -1.2326 -0.9694 C.3 1 ****1 -0.0190 21 N2 -4.1736 6.7171 -0.0412 N.am 1 ****1 -0.3072 22 C17 -4.6617 7.9783 0.4672 C.3 1 ****1 0.0371 23 C18 -5.9716 7.7802 1.1917 C.ar 1 ****1 -0.0301 24 C19 -5.9835 7.5124 2.5711 C.ar 1 ****1 -0.0544 25 C20 -7.1884 7.2837 3.2398 C.ar 1 ****1 -0.0261 26 C21 -8.3824 7.3159 2.5308 C.ar 1 ****1 0.1234 27 C22 -8.3950 7.5750 1.1655 C.ar 1 ****1 -0.0261 28 C23 -7.1910 7.8029 0.4940 C.ar 1 ****1 -0.0544 29 F1 -9.5370 7.0850 3.1697 F 1 ****1 -0.2055 30 H -4.7660 -2.4209 -3.6114 H 1 ****1 0.0619 31 H -5.2006 -0.0718 -4.0289 H 1 ****1 0.0618 32 H -3.6302 1.6091 -3.2687 H 1 ****1 0.0637 33 H -2.7243 -3.0891 -2.4830 H 1 ****1 0.0655 34 H 0.4653 -0.6590 -2.8454 H 1 ****1 0.0829 35 H -3.5744 1.9384 -0.6798 H 1 ****1 0.0636 36 H -4.1968 4.1585 0.0530 H 1 ****1 0.0626 37 H -0.7272 5.7228 -1.7457 H 1 ****1 0.0626 38 H -0.0795 3.4876 -2.4321 H 1 ****1 0.0636 39 H 1.1035 -1.2493 0.0629 H 1 ****1 0.0270 40 H 2.2396 -0.6019 -1.0961 H 1 ****1 0.0270 41 H 1.6228 -2.2252 -1.2903 H 1 ****1 0.0270 42 H -4.8206 6.0009 -0.2357 H 1 ****1 0.1493 43 H -4.8085 8.6546 -0.3488 H 1 ****1 0.0512 44 H -3.9431 8.3791 1.1512 H 1 ****1 0.0512 45 H -5.0945 7.4844 3.0946 H 1 ****1 0.0622 46 H -7.1914 7.0921 4.2538 H 1 ****1 0.0646 47 H -9.2889 7.5989 0.6504 H 1 ****1 0.0646 48 H -7.1974 7.9891 -0.5211 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 1 30 1 34 2 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0001056 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.7123 -0.5358 -3.4772 C.ar 1 ****1 -0.0582 2 C2 -3.6156 0.8539 -3.5148 C.ar 1 ****1 -0.0598 3 C3 -2.7772 1.5247 -2.6203 C.ar 1 ****1 -0.0364 4 C4 -2.0126 0.8094 -1.6878 C.ar 1 ****1 0.0830 5 C5 -2.0614 -0.5917 -1.7228 C.ar 1 ****1 0.1432 6 C6 -2.9350 -1.2616 -2.5777 C.ar 1 ****1 -0.0180 7 N1 -1.1588 1.4443 -0.7391 N.am 1 ****1 -0.2337 8 C7 -0.1904 0.6881 -0.0623 C.2 1 ****1 0.2647 9 C8 -0.0323 -0.7240 -0.6519 C.3 1 ****1 0.1736 10 O1 -1.2766 -1.3719 -0.9138 O.3 1 ****1 -0.4780 11 O2 0.5139 1.1043 0.8578 O.2 1 ****1 -0.2708 12 C9 -1.4104 2.7936 -0.3674 C.ar 1 ****1 0.0416 13 C10 -2.6812 3.1867 0.0841 C.ar 1 ****1 -0.0392 14 C11 -2.9177 4.5045 0.4896 C.ar 1 ****1 -0.0479 15 C12 -1.8847 5.4485 0.4351 C.ar 1 ****1 0.0368 16 C13 -0.6284 5.0700 -0.0478 C.ar 1 ****1 -0.0479 17 C14 -0.3847 3.7426 -0.4243 C.ar 1 ****1 -0.0392 18 C15 -2.0815 6.8635 0.8704 C.2 1 ****1 0.2443 19 O3 -1.4270 7.7618 0.3720 O.2 1 ****1 -0.2702 20 C16 0.7847 -1.6458 0.2437 C.3 1 ****1 -0.0190 21 N2 -3.0092 7.0604 1.8785 N.am 1 ****1 -0.3072 22 C17 -3.2140 8.3785 2.4297 C.3 1 ****1 0.0371 23 C18 -4.2535 8.3405 3.5203 C.ar 1 ****1 -0.0301 24 C19 -5.6094 8.4718 3.1981 C.ar 1 ****1 -0.0536 25 C20 -6.5864 8.4197 4.1942 C.ar 1 ****1 -0.0196 26 C21 -6.2214 8.2299 5.5266 C.ar 1 ****1 0.1201 27 C22 -4.8744 8.0606 5.8510 C.ar 1 ****1 -0.0196 28 C23 -3.8933 8.1209 4.8562 C.ar 1 ****1 -0.0536 29 O4 -7.1015 8.1507 6.5718 O.3 1 ****1 -0.4951 30 C24 -8.3034 8.8979 6.4063 C.3 1 ****1 0.0788 31 H -4.3587 -1.0264 -4.1147 H 1 ****1 0.0619 32 H -4.1648 1.3893 -4.2053 H 1 ****1 0.0618 33 H -2.7204 2.5548 -2.6463 H 1 ****1 0.0637 34 H -3.0055 -2.2907 -2.5444 H 1 ****1 0.0655 35 H 0.4814 -0.5582 -1.5758 H 1 ****1 0.0829 36 H -3.4479 2.4966 0.1169 H 1 ****1 0.0636 37 H -3.8524 4.7807 0.8286 H 1 ****1 0.0626 38 H 0.1237 5.7722 -0.1274 H 1 ****1 0.0626 39 H 0.5558 3.4639 -0.7449 H 1 ****1 0.0636 40 H 0.2619 -1.8045 1.1637 H 1 ****1 0.0270 41 H 1.7345 -1.1966 0.4461 H 1 ****1 0.0270 42 H 0.9316 -2.5840 -0.2494 H 1 ****1 0.0270 43 H -3.5311 6.2989 2.2206 H 1 ****1 0.1493 44 H -3.5425 9.0374 1.6532 H 1 ****1 0.0512 45 H -2.2911 8.7268 2.8441 H 1 ****1 0.0512 46 H -5.8898 8.6085 2.2143 H 1 ****1 0.0622 47 H -7.5822 8.5220 3.9435 H 1 ****1 0.0654 48 H -4.6007 7.8898 6.8313 H 1 ****1 0.0654 49 H -2.8993 8.0030 5.1073 H 1 ****1 0.0622 50 H -8.9226 8.7733 7.2700 H 1 ****1 0.0660 51 H -8.8248 8.5476 5.5401 H 1 ****1 0.0660 52 H -8.0654 9.9340 6.2846 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 29 30 1 34 1 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 9 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 20 40 1 44 20 41 1 45 20 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 24 46 1 50 25 47 1 51 27 48 1 52 28 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @MOLECULE DC-LH-0001057 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.6006 -1.0953 1.6493 C.ar 1 ****1 -0.0582 2 C2 0.7632 -0.1099 2.1683 C.ar 1 ****1 -0.0598 3 C3 -0.0207 0.6701 1.3125 C.ar 1 ****1 -0.0364 4 C4 0.0231 0.4705 -0.0751 C.ar 1 ****1 0.0830 5 C5 0.8020 -0.5872 -0.5659 C.ar 1 ****1 0.1432 6 C6 1.6173 -1.3380 0.2789 C.ar 1 ****1 -0.0180 7 N1 -0.7074 1.2735 -1.0026 N.am 1 ****1 -0.2337 8 C7 -0.8610 0.8292 -2.3279 C.2 1 ****1 0.2647 9 C8 -0.4228 -0.6350 -2.5091 C.3 1 ****1 0.1736 10 O1 0.8304 -0.9241 -1.8933 O.3 1 ****1 -0.4780 11 O2 -1.3484 1.4913 -3.2439 O.2 1 ****1 -0.2708 12 C9 -1.1103 2.5878 -0.6266 C.ar 1 ****1 0.0416 13 C10 -2.4202 3.0133 -0.8559 C.ar 1 ****1 -0.0392 14 C11 -2.8311 4.2988 -0.4783 C.ar 1 ****1 -0.0479 15 C12 -1.9351 5.2059 0.0945 C.ar 1 ****1 0.0368 16 C13 -0.6109 4.7870 0.3115 C.ar 1 ****1 -0.0479 17 C14 -0.2065 3.4889 -0.0427 C.ar 1 ****1 -0.0392 18 C15 -2.3245 6.6095 0.4881 C.2 1 ****1 0.2443 19 O3 -1.5291 7.3363 1.0667 O.2 1 ****1 -0.2702 20 C16 -0.3111 -1.0486 -3.9705 C.3 1 ****1 -0.0190 21 N2 -3.6111 7.0102 0.1556 N.am 1 ****1 -0.3072 22 C17 -4.1373 8.3104 0.5100 C.3 1 ****1 0.0371 23 C18 -5.2360 8.7177 -0.4464 C.ar 1 ****1 -0.0303 24 C19 -6.5759 8.4081 -0.1705 C.ar 1 ****1 -0.0565 25 C20 -7.5930 8.7704 -1.0611 C.ar 1 ****1 -0.0498 26 C21 -7.2913 9.4413 -2.2544 C.ar 1 ****1 0.0548 27 C22 -5.9502 9.7447 -2.5338 C.ar 1 ****1 -0.0498 28 C23 -4.9334 9.3816 -1.6432 C.ar 1 ****1 -0.0565 29 C24 -8.3719 9.8299 -3.2354 C.3 1 ****1 0.4174 30 F1 -9.6254 9.4688 -2.8408 F 1 ****1 -0.1659 31 F2 -8.4236 11.1734 -3.4536 F 1 ****1 -0.1659 32 F3 -8.1911 9.2604 -4.4599 F 1 ****1 -0.1659 33 H 2.2067 -1.6436 2.2794 H 1 ****1 0.0619 34 H 0.7214 0.0448 3.1878 H 1 ****1 0.0618 35 H -0.6368 1.3989 1.7052 H 1 ****1 0.0637 36 H 2.2309 -2.0709 -0.1100 H 1 ****1 0.0655 37 H -1.2015 -1.1914 -2.0308 H 1 ****1 0.0829 38 H -3.0928 2.3744 -1.3081 H 1 ****1 0.0636 39 H -3.8128 4.5808 -0.6257 H 1 ****1 0.0626 40 H 0.0693 5.4379 0.7342 H 1 ****1 0.0626 41 H 0.7676 3.1943 0.1287 H 1 ****1 0.0636 42 H 0.4692 -0.4879 -4.4412 H 1 ****1 0.0270 43 H -1.2388 -0.8556 -4.4677 H 1 ****1 0.0270 44 H -0.0854 -2.0928 -4.0294 H 1 ****1 0.0270 45 H -4.1879 6.3854 -0.3406 H 1 ****1 0.1493 46 H -3.3487 9.0324 0.4681 H 1 ****1 0.0512 47 H -4.5414 8.2614 1.4996 H 1 ****1 0.0512 48 H -6.8146 7.9073 0.6997 H 1 ****1 0.0621 49 H -8.5741 8.5414 -0.8373 H 1 ****1 0.0623 50 H -5.7107 10.2414 -3.4061 H 1 ****1 0.0623 51 H -3.9516 9.6048 -1.8698 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 4 7 1 6 5 6 ar 7 6 1 ar 8 7 8 am 9 7 12 1 10 8 9 1 11 8 11 2 12 9 10 1 13 9 20 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 22 21 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 29 30 1 34 29 31 1 35 29 32 1 36 1 33 1 37 2 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 20 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 27 50 1 54 28 51 1 @MOLECULE DC-LH-0001058 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4196 -0.8117 -0.1546 C.ar 1 ****1 -0.0545 2 C2 2.5321 0.5385 0.2126 C.ar 1 ****1 -0.0400 3 C3 1.3302 1.2644 0.3475 C.ar 1 ****1 -0.0327 4 C4 0.0644 0.6878 0.0986 C.ar 1 ****1 0.0832 5 C5 0.0077 -0.6693 -0.2235 C.ar 1 ****1 0.1428 6 C6 1.1756 -1.4088 -0.3678 C.ar 1 ****1 -0.0178 7 N1 -1.1545 1.4238 0.1885 N.am 1 ****1 -0.2340 8 C7 -2.3820 0.7609 0.1764 C.2 1 ****1 0.2619 9 C8 -2.2675 -0.7582 0.1861 C.3 1 ****1 0.1661 10 O1 -1.1562 -1.3434 -0.4658 O.3 1 ****1 -0.4809 11 O2 -3.4867 1.3068 0.2003 O.2 1 ****1 -0.2712 12 C9 -1.1149 2.8426 0.1865 C.ar 1 ****1 0.0416 13 C10 -1.7729 3.5688 1.1868 C.ar 1 ****1 -0.0391 14 C11 -1.7181 4.9642 1.1941 C.ar 1 ****1 -0.0460 15 C12 -1.0482 5.6434 0.1688 C.ar 1 ****1 0.0591 16 C13 -0.4026 4.9242 -0.8427 C.ar 1 ****1 -0.0460 17 C14 -0.4372 3.5303 -0.8324 C.ar 1 ****1 -0.0391 18 C15 -1.0609 7.1230 0.1692 C.2 1 ****1 0.3389 19 O3 -1.1436 7.8099 1.1815 O.2 1 ****1 -0.2450 20 C16 3.8950 1.2195 0.4544 C.3 1 ****1 -0.0126 21 C17 4.0932 2.4038 -0.5185 C.3 1 ****1 -0.0560 22 C18 3.9874 1.7639 1.8965 C.3 1 ****1 -0.0560 23 C19 5.0836 0.2534 0.2472 C.3 1 ****1 -0.0560 24 O4 -1.0552 7.5620 -1.1085 O.3 1 ****1 -0.4645 25 C20 -1.2204 8.9723 -1.2483 C.3 1 ****1 0.0820 26 H 3.2760 -1.3759 -0.2696 H 1 ****1 0.0622 27 H 1.3771 2.2534 0.6388 H 1 ****1 0.0640 28 H 1.1230 -2.4045 -0.6339 H 1 ****1 0.0655 29 H -3.1498 -1.1470 -0.2778 H 1 ****1 0.0795 30 H -2.1363 -1.0104 1.2176 H 1 ****1 0.0795 31 H -2.3001 3.0711 1.9211 H 1 ****1 0.0636 32 H -2.1712 5.4946 1.9547 H 1 ****1 0.0626 33 H 0.0978 5.4239 -1.5943 H 1 ****1 0.0626 34 H 0.0388 3.0005 -1.5792 H 1 ****1 0.0636 35 H 3.2867 3.0977 -0.4047 H 1 ****1 0.0238 36 H 4.1112 2.0398 -1.5245 H 1 ****1 0.0238 37 H 5.0189 2.8939 -0.2999 H 1 ****1 0.0238 38 H 3.1767 2.4389 2.0756 H 1 ****1 0.0238 39 H 4.9160 2.2800 2.0241 H 1 ****1 0.0238 40 H 3.9336 0.9501 2.5891 H 1 ****1 0.0238 41 H 5.0511 -0.1444 -0.7456 H 1 ****1 0.0238 42 H 5.0201 -0.5471 0.9544 H 1 ****1 0.0238 43 H 6.0025 0.7828 0.3894 H 1 ****1 0.0238 44 H -1.2041 9.2321 -2.2861 H 1 ****1 0.0661 45 H -0.4243 9.4766 -0.7417 H 1 ****1 0.0661 46 H -2.1569 9.2656 -0.8219 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 1 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 1 26 1 29 3 27 1 30 6 28 1 31 9 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE DC-LH-0001059 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5517 -1.0201 -0.3542 C.ar 1 ****1 -0.0545 2 C2 2.8326 0.2171 0.2461 C.ar 1 ****1 -0.0400 3 C3 1.7333 1.0483 0.5507 C.ar 1 ****1 -0.0327 4 C4 0.4078 0.6907 0.2304 C.ar 1 ****1 0.0832 5 C5 0.1769 -0.5781 -0.3050 C.ar 1 ****1 0.1428 6 C6 1.2396 -1.4162 -0.6226 C.ar 1 ****1 -0.0178 7 N1 -0.7043 1.5625 0.4448 N.am 1 ****1 -0.2340 8 C7 -2.0034 1.0463 0.4070 C.2 1 ****1 0.2619 9 C8 -2.0542 -0.4701 0.2488 C.3 1 ****1 0.1661 10 O1 -1.0740 -1.0482 -0.5972 O.3 1 ****1 -0.4809 11 O2 -3.0383 1.7043 0.5257 O.2 1 ****1 -0.2712 12 C9 -0.4909 2.9712 0.5038 C.ar 1 ****1 0.0416 13 C10 -1.1341 3.7540 1.4705 C.ar 1 ****1 -0.0393 14 C11 -0.8998 5.1330 1.5432 C.ar 1 ****1 -0.0511 15 C12 -0.0551 5.7536 0.6137 C.ar 1 ****1 -0.0026 16 C13 0.5640 4.9846 -0.3762 C.ar 1 ****1 -0.0511 17 C14 0.3423 3.6068 -0.4320 C.ar 1 ****1 -0.0393 18 C15 0.2415 7.2073 0.6608 C.2 1 ****1 0.0717 19 O3 1.3044 7.6772 0.2807 O.co2 1 ****1 -0.5446 20 C16 4.2707 0.6887 0.5373 C.3 1 ****1 -0.0126 21 C17 4.5453 2.0205 -0.1968 C.3 1 ****1 -0.0560 22 C18 4.4714 0.9084 2.0517 C.3 1 ****1 -0.0560 23 C19 5.3458 -0.3184 0.0696 C.3 1 ****1 -0.0560 24 O4 -0.7730 7.9638 1.1247 O.co2 1 ****1 -0.5446 25 H 3.3307 -1.6500 -0.6024 H 1 ****1 0.0622 26 H 1.9058 1.9489 1.0242 H 1 ****1 0.0640 27 H 1.0583 -2.3340 -1.0581 H 1 ****1 0.0655 28 H -3.0158 -0.7243 -0.1456 H 1 ****1 0.0795 29 H -1.8572 -0.8646 1.2237 H 1 ****1 0.0795 30 H -1.7869 3.3107 2.1356 H 1 ****1 0.0636 31 H -1.3506 5.6934 2.2834 H 1 ****1 0.0625 32 H 1.1853 5.4353 -1.0661 H 1 ****1 0.0625 33 H 0.7968 3.0479 -1.1709 H 1 ****1 0.0636 34 H 3.8192 2.7480 0.1007 H 1 ****1 0.0238 35 H 4.4820 1.8649 -1.2535 H 1 ****1 0.0238 36 H 5.5247 2.3707 0.0541 H 1 ****1 0.0238 37 H 3.7413 1.6031 2.4112 H 1 ****1 0.0238 38 H 5.4521 1.2982 2.2287 H 1 ****1 0.0238 39 H 4.3601 -0.0237 2.5652 H 1 ****1 0.0238 40 H 5.2364 -0.4951 -0.9800 H 1 ****1 0.0238 41 H 5.2267 -1.2396 0.6008 H 1 ****1 0.0238 42 H 6.3187 0.0824 0.2643 H 1 ****1 0.0238 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 ar 23 18 24 ar 24 20 21 1 25 20 22 1 26 20 23 1 27 1 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 @MOLECULE DC-LH-0001060 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4835 -0.9360 -0.3562 C.ar 1 ****1 -0.0545 2 C2 2.7020 0.3341 0.1992 C.ar 1 ****1 -0.0400 3 C3 1.5628 1.1257 0.4588 C.ar 1 ****1 -0.0327 4 C4 0.2577 0.6952 0.1433 C.ar 1 ****1 0.0832 5 C5 0.0899 -0.6020 -0.3448 C.ar 1 ****1 0.1428 6 C6 1.1932 -1.4019 -0.6191 C.ar 1 ****1 -0.0178 7 N1 -0.8956 1.5182 0.3206 N.am 1 ****1 -0.2340 8 C7 -2.1700 0.9464 0.2855 C.2 1 ****1 0.2619 9 C8 -2.1561 -0.5731 0.1694 C.3 1 ****1 0.1661 10 O1 -1.1338 -1.1421 -0.6307 O.3 1 ****1 -0.4809 11 O2 -3.2336 1.5610 0.3819 O.2 1 ****1 -0.2712 12 C9 -0.7455 2.9315 0.3912 C.ar 1 ****1 0.0416 13 C10 -1.4071 3.6629 1.3835 C.ar 1 ****1 -0.0392 14 C11 -1.2383 5.0475 1.4760 C.ar 1 ****1 -0.0479 15 C12 -0.4337 5.7236 0.5500 C.ar 1 ****1 0.0366 16 C13 0.2059 5.0029 -0.4635 C.ar 1 ****1 -0.0479 17 C14 0.0456 3.6177 -0.5447 C.ar 1 ****1 -0.0392 18 C15 -0.2196 7.1910 0.6243 C.2 1 ****1 0.2415 19 O3 0.7721 7.7208 0.1269 O.2 1 ****1 -0.2704 20 C16 4.1135 0.8811 0.4895 C.3 1 ****1 -0.0126 21 C17 4.3442 2.1794 -0.3161 C.3 1 ****1 -0.0560 22 C18 4.2809 1.1964 1.9914 C.3 1 ****1 -0.0560 23 C19 5.2376 -0.1066 0.1025 C.3 1 ****1 -0.0560 24 N2 -1.1727 7.9371 1.2555 N.am 1 ****1 -0.3253 25 H 3.2927 -1.5381 -0.5749 H 1 ****1 0.0622 26 H 1.6895 2.0524 0.8950 H 1 ****1 0.0640 27 H 1.0584 -2.3439 -1.0185 H 1 ****1 0.0655 28 H -3.0961 -0.8752 -0.2430 H 1 ****1 0.0795 29 H -1.9674 -0.9287 1.1607 H 1 ****1 0.0795 30 H -2.0245 3.1766 2.0524 H 1 ****1 0.0636 31 H -1.7082 5.5735 2.2293 H 1 ****1 0.0626 32 H 0.7968 5.4949 -1.1519 H 1 ****1 0.0626 33 H 0.5134 3.0930 -1.3003 H 1 ****1 0.0636 34 H 3.5820 2.8900 -0.0734 H 1 ****1 0.0238 35 H 4.3078 1.9608 -1.3629 H 1 ****1 0.0238 36 H 5.3027 2.5864 -0.0699 H 1 ****1 0.0238 37 H 3.5179 1.8803 2.2995 H 1 ****1 0.0238 38 H 5.2422 1.6355 2.1587 H 1 ****1 0.0238 39 H 4.1987 0.2918 2.5571 H 1 ****1 0.0238 40 H 5.1557 -0.3509 -0.9360 H 1 ****1 0.0238 41 H 5.1458 -0.9981 0.6870 H 1 ****1 0.0238 42 H 6.1893 0.3455 0.2886 H 1 ****1 0.0238 43 H -1.9611 7.4978 1.6488 H 1 ****1 0.1453 44 H -1.0717 8.9144 1.3175 H 1 ****1 0.1453 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 1 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 @MOLECULE DC-LH-0001061 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6167 -1.0296 -0.2687 C.ar 1 ****1 -0.0545 2 C2 2.8027 0.2678 0.2304 C.ar 1 ****1 -0.0400 3 C3 1.6439 1.0353 0.4785 C.ar 1 ****1 -0.0327 4 C4 0.3492 0.5699 0.1753 C.ar 1 ****1 0.0832 5 C5 0.2149 -0.7478 -0.2707 C.ar 1 ****1 0.1428 6 C6 1.3376 -1.5356 -0.5067 C.ar 1 ****1 -0.0178 7 N1 -0.8196 1.3845 0.3044 N.am 1 ****1 -0.2340 8 C7 -2.0846 0.7972 0.1927 C.2 1 ****1 0.2619 9 C8 -2.0541 -0.7270 0.1499 C.3 1 ****1 0.1661 10 O1 -0.9883 -1.3288 -0.5609 O.3 1 ****1 -0.4809 11 O2 -3.1566 1.4048 0.1733 O.2 1 ****1 -0.2712 12 C9 -0.6943 2.8073 0.3518 C.ar 1 ****1 0.0416 13 C10 -1.4274 3.5578 1.2813 C.ar 1 ****1 -0.0392 14 C11 -1.3046 4.9545 1.3297 C.ar 1 ****1 -0.0479 15 C12 -0.4654 5.6222 0.4340 C.ar 1 ****1 0.0368 16 C13 0.2273 4.8864 -0.5340 C.ar 1 ****1 -0.0479 17 C14 0.1218 3.4899 -0.5639 C.ar 1 ****1 -0.0392 18 C15 -0.3097 7.1107 0.4387 C.2 1 ****1 0.2438 19 O3 -0.0148 7.7130 -0.5930 O.2 1 ****1 -0.2702 20 C16 4.1987 0.8716 0.4748 C.3 1 ****1 -0.0126 21 C17 5.3506 -0.0724 0.0616 C.3 1 ****1 -0.0560 22 C18 4.3670 2.1741 -0.3412 C.3 1 ****1 -0.0560 23 C19 4.3784 1.2043 1.9702 C.3 1 ****1 -0.0560 24 N2 -0.4715 7.7203 1.6729 N.am 1 ****1 -0.3144 25 C20 -0.2837 9.1436 1.8288 C.3 1 ****1 0.0004 26 H 3.4400 -1.6207 -0.4633 H 1 ****1 0.0622 27 H 1.7493 1.9724 0.8977 H 1 ****1 0.0640 28 H 1.2240 -2.4988 -0.8594 H 1 ****1 0.0655 29 H -2.9679 -1.0556 -0.2995 H 1 ****1 0.0795 30 H -1.9165 -1.0308 1.1666 H 1 ****1 0.0795 31 H -2.0640 3.0781 1.9367 H 1 ****1 0.0636 32 H -1.8374 5.4921 2.0313 H 1 ****1 0.0626 33 H 0.8170 5.3734 -1.2270 H 1 ****1 0.0626 34 H 0.6518 2.9551 -1.2696 H 1 ****1 0.0636 35 H 5.2530 -0.3219 -0.9743 H 1 ****1 0.0238 36 H 5.3079 -0.9656 0.6492 H 1 ****1 0.0238 37 H 6.2883 0.4168 0.2239 H 1 ****1 0.0238 38 H 4.2452 1.9607 -1.3826 H 1 ****1 0.0238 39 H 5.3434 2.5776 -0.1716 H 1 ****1 0.0238 40 H 3.6289 2.8853 -0.0341 H 1 ****1 0.0238 41 H 4.2649 0.3123 2.5501 H 1 ****1 0.0238 42 H 3.6403 1.9195 2.2676 H 1 ****1 0.0238 43 H 5.3548 1.6118 2.1300 H 1 ****1 0.0238 44 H -0.7181 7.1750 2.4546 H 1 ****1 0.1487 45 H -0.0212 9.5742 0.8851 H 1 ****1 0.0426 46 H 0.5005 9.3247 2.5340 H 1 ****1 0.0426 47 H -1.1911 9.5864 2.1830 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 1 26 1 29 3 27 1 30 6 28 1 31 9 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 @MOLECULE DC-LH-0001062 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4160 -0.8583 -0.2407 C.ar 1 ****1 -0.0545 2 C2 2.5069 0.4560 0.2442 C.ar 1 ****1 -0.0400 3 C3 1.2967 1.1496 0.4286 C.ar 1 ****1 -0.0327 4 C4 0.0419 0.5729 0.1491 C.ar 1 ****1 0.0832 5 C5 -0.0019 -0.7658 -0.2387 C.ar 1 ****1 0.1428 6 C6 1.1763 -1.4669 -0.4656 C.ar 1 ****1 -0.0178 7 N1 -1.1771 1.3008 0.2613 N.am 1 ****1 -0.2340 8 C7 -2.4027 0.6256 0.2565 C.2 1 ****1 0.2619 9 C8 -2.2545 -0.8930 0.2602 C.3 1 ****1 0.1661 10 O1 -1.1697 -1.4392 -0.4722 O.3 1 ****1 -0.4809 11 O2 -3.5087 1.1500 0.2940 O.2 1 ****1 -0.2712 12 C9 -1.1453 2.7211 0.2382 C.ar 1 ****1 0.0416 13 C10 -0.4134 3.4152 -0.7392 C.ar 1 ****1 -0.0392 14 C11 -0.3760 4.8146 -0.7458 C.ar 1 ****1 -0.0479 15 C12 -1.0975 5.5474 0.2067 C.ar 1 ****1 0.0370 16 C13 -1.8890 4.8445 1.1219 C.ar 1 ****1 -0.0479 17 C14 -1.8870 3.4500 1.1642 C.ar 1 ****1 -0.0392 18 C15 -1.0721 7.0434 0.1338 C.2 1 ****1 0.2461 19 O3 -0.9090 7.5418 -0.9846 O.2 1 ****1 -0.2700 20 C16 3.8614 1.1455 0.4972 C.3 1 ****1 -0.0126 21 C17 4.2850 1.8717 -0.7948 C.3 1 ****1 -0.0560 22 C18 3.7961 2.1865 1.6415 C.3 1 ****1 -0.0560 23 C19 4.9709 0.1430 0.8855 C.3 1 ****1 -0.0560 24 N2 -1.2268 7.8347 1.2806 N.am 1 ****1 -0.3036 25 C20 -1.3627 7.3544 2.6466 C.3 1 ****1 0.0031 26 C21 -1.4516 9.2614 1.1082 C.3 1 ****1 0.0031 27 H 3.2811 -1.3864 -0.4352 H 1 ****1 0.0622 28 H 1.3294 2.1186 0.7823 H 1 ****1 0.0640 29 H 1.1366 -2.4418 -0.8018 H 1 ****1 0.0655 30 H -3.1556 -1.3055 -0.1431 H 1 ****1 0.0795 31 H -2.0559 -1.1487 1.2800 H 1 ****1 0.0795 32 H 0.1027 2.8876 -1.4605 H 1 ****1 0.0636 33 H 0.1860 5.3094 -1.4559 H 1 ****1 0.0626 34 H -2.4870 5.3689 1.7795 H 1 ****1 0.0626 35 H -2.4373 2.9568 1.8845 H 1 ****1 0.0636 36 H 3.5253 2.5704 -1.0767 H 1 ****1 0.0238 37 H 4.4197 1.1558 -1.5786 H 1 ****1 0.0238 38 H 5.2041 2.3929 -0.6261 H 1 ****1 0.0238 39 H 3.0386 2.9099 1.4228 H 1 ****1 0.0238 40 H 4.7426 2.6773 1.7317 H 1 ****1 0.0238 41 H 3.5618 1.6916 2.5609 H 1 ****1 0.0238 42 H 5.0594 -0.6035 0.1241 H 1 ****1 0.0238 43 H 4.7204 -0.3236 1.8152 H 1 ****1 0.0238 44 H 5.9012 0.6620 0.9860 H 1 ****1 0.0238 45 H -1.1805 6.3003 2.6739 H 1 ****1 0.0428 46 H -2.3533 7.5543 2.9981 H 1 ****1 0.0428 47 H -0.6541 7.8551 3.2728 H 1 ****1 0.0428 48 H -1.3305 9.5196 0.0769 H 1 ****1 0.0428 49 H -0.7452 9.8075 1.6978 H 1 ****1 0.0428 50 H -2.4443 9.5067 1.4232 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 24 26 1 29 1 27 1 30 3 28 1 31 6 29 1 32 9 30 1 33 9 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 @MOLECULE DC-LH-0001063 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5798 -1.0216 -0.2141 C.ar 1 ****1 -0.0545 2 C2 2.7122 0.3127 0.1950 C.ar 1 ****1 -0.0400 3 C3 1.5236 1.0616 0.3463 C.ar 1 ****1 -0.0327 4 C4 0.2487 0.5230 0.0816 C.ar 1 ****1 0.0832 5 C5 0.1665 -0.8244 -0.2732 C.ar 1 ****1 0.1428 6 C6 1.3215 -1.5838 -0.4444 C.ar 1 ****1 -0.0178 7 N1 -0.9536 1.2819 0.2002 N.am 1 ****1 -0.2340 8 C7 -2.1906 0.6385 0.2152 C.2 1 ****1 0.2619 9 C8 -2.1016 -0.8823 0.1744 C.3 1 ****1 0.1661 10 O1 -1.0149 -1.4669 -0.5199 O.3 1 ****1 -0.4809 11 O2 -3.2842 1.2014 0.3011 O.2 1 ****1 -0.2712 12 C9 -0.8907 2.7006 0.2460 C.ar 1 ****1 0.0416 13 C10 -0.2235 3.4229 -0.7545 C.ar 1 ****1 -0.0392 14 C11 -0.1677 4.8187 -0.7019 C.ar 1 ****1 -0.0479 15 C12 -0.7762 5.5085 0.3534 C.ar 1 ****1 0.0368 16 C13 -1.4414 4.7896 1.3544 C.ar 1 ****1 -0.0479 17 C14 -1.5178 3.3954 1.2865 C.ar 1 ****1 -0.0392 18 C15 -0.6572 6.9942 0.3982 C.2 1 ****1 0.2441 19 O3 0.2470 7.5586 -0.2043 O.2 1 ****1 -0.2702 20 C16 4.0783 0.9696 0.4679 C.3 1 ****1 -0.0126 21 C17 4.1594 1.4335 1.9383 C.3 1 ****1 -0.0560 22 C18 5.2783 0.0283 0.2182 C.3 1 ****1 -0.0560 23 C19 4.2595 2.1933 -0.4573 C.3 1 ****1 -0.0560 24 N2 -1.6164 7.6597 1.1349 N.am 1 ****1 -0.3116 25 C20 -1.6281 9.1033 1.2194 C.3 1 ****1 0.0091 26 C21 -2.4049 9.5643 2.4379 C.3 1 ****1 -0.0495 27 H 3.4254 -1.5980 -0.3474 H 1 ****1 0.0622 28 H 1.5919 2.0414 0.6631 H 1 ****1 0.0640 29 H 1.2474 -2.5687 -0.7434 H 1 ****1 0.0655 30 H -3.0005 -1.2413 -0.2817 H 1 ****1 0.0795 31 H -1.9515 -1.1683 1.1945 H 1 ****1 0.0795 32 H 0.2290 2.9206 -1.5343 H 1 ****1 0.0636 33 H 0.3235 5.3422 -1.4433 H 1 ****1 0.0626 34 H -1.8766 5.2907 2.1446 H 1 ****1 0.0626 35 H -2.0402 2.8749 2.0085 H 1 ****1 0.0636 36 H 4.0347 0.5907 2.5855 H 1 ****1 0.0238 37 H 3.3863 2.1480 2.1300 H 1 ****1 0.0238 38 H 5.1134 1.8834 2.1182 H 1 ****1 0.0238 39 H 5.1899 -0.8357 0.8431 H 1 ****1 0.0238 40 H 6.1884 0.5423 0.4470 H 1 ****1 0.0238 41 H 5.2874 -0.2733 -0.8084 H 1 ****1 0.0238 42 H 3.4451 2.8724 -0.3140 H 1 ****1 0.0238 43 H 4.2789 1.8698 -1.4770 H 1 ****1 0.0238 44 H 5.1799 2.6854 -0.2216 H 1 ****1 0.0238 45 H -2.3050 7.1421 1.6115 H 1 ****1 0.1490 46 H -2.0868 9.5027 0.3390 H 1 ****1 0.0459 47 H -0.6196 9.4506 1.3035 H 1 ****1 0.0459 48 H -3.4165 9.2231 2.3661 H 1 ****1 0.0245 49 H -2.3916 10.6331 2.4861 H 1 ****1 0.0245 50 H -1.9546 9.1618 3.3212 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 1 27 1 30 3 28 1 31 6 29 1 32 9 30 1 33 9 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 @MOLECULE DC-LH-0001064 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9842 -2.1190 -0.3874 C.ar 1 ****1 -0.0545 2 C2 3.0187 -0.8183 0.1384 C.ar 1 ****1 -0.0400 3 C3 1.7749 -0.2014 0.3762 C.ar 1 ****1 -0.0327 4 C4 0.5650 -0.8123 0.0247 C.ar 1 ****1 0.0832 5 C5 0.5603 -2.1016 -0.4688 C.ar 1 ****1 0.1428 6 C6 1.7741 -2.7577 -0.6866 C.ar 1 ****1 -0.0178 7 N1 -0.7031 -0.1202 0.1242 N.am 1 ****1 -0.2340 8 C7 -1.9150 -0.8069 0.0093 C.2 1 ****1 0.2619 9 C8 -1.7063 -2.3146 -0.0836 C.3 1 ****1 0.1661 10 O1 -0.5735 -2.7913 -0.7998 O.3 1 ****1 -0.4809 11 O2 -3.0270 -0.3047 0.0124 O.2 1 ****1 -0.2712 12 C9 -0.6834 1.3006 0.1483 C.ar 1 ****1 0.0416 13 C10 -1.4071 2.0015 1.1191 C.ar 1 ****1 -0.0392 14 C11 -1.2793 3.3922 1.1855 C.ar 1 ****1 -0.0479 15 C12 -0.4946 4.1073 0.2554 C.ar 1 ****1 0.0370 16 C13 0.0845 3.4058 -0.7953 C.ar 1 ****1 -0.0479 17 C14 0.0278 2.0151 -0.8196 C.ar 1 ****1 -0.0392 18 C15 -0.4504 5.5901 0.4171 C.2 1 ****1 0.2466 19 O3 -1.4630 6.0482 0.9304 O.2 1 ****1 -0.2700 20 C16 4.3427 -0.0833 0.4330 C.3 1 ****1 -0.0126 21 C17 4.8066 -0.3850 1.8695 C.3 1 ****1 -0.0560 22 C18 5.4673 -0.5121 -0.5381 C.3 1 ****1 -0.0560 23 C19 4.2061 1.4543 0.2845 C.3 1 ****1 -0.0560 24 N2 0.6746 6.3836 0.0650 N.am 1 ****1 -0.2981 25 C20 0.6557 7.8287 0.3403 C.3 1 ****1 0.0121 26 C21 -0.5613 8.4742 0.9834 C.3 1 ****1 -0.0493 27 C22 1.8349 5.8843 -0.6946 C.3 1 ****1 0.0121 28 C23 3.0622 6.7810 -0.9091 C.3 1 ****1 -0.0493 29 H 3.8719 -2.6169 -0.5578 H 1 ****1 0.0622 30 H 1.7548 0.7288 0.8228 H 1 ****1 0.0640 31 H 1.7793 -3.7162 -1.0692 H 1 ****1 0.0655 32 H -2.5752 -2.7274 -0.5522 H 1 ****1 0.0795 33 H -1.5313 -2.6219 0.9263 H 1 ****1 0.0795 34 H -2.0254 1.4999 1.7757 H 1 ****1 0.0636 35 H -1.7703 3.9082 1.9323 H 1 ****1 0.0626 36 H 0.5567 3.9162 -1.5580 H 1 ****1 0.0626 37 H 0.5207 1.5017 -1.5669 H 1 ****1 0.0636 38 H 4.9083 -1.4425 1.9968 H 1 ****1 0.0238 39 H 4.0839 -0.0100 2.5638 H 1 ****1 0.0238 40 H 5.7499 0.0880 2.0464 H 1 ****1 0.0238 41 H 5.6062 -1.5714 -0.4775 H 1 ****1 0.0238 42 H 6.3775 -0.0172 -0.2706 H 1 ****1 0.0238 43 H 5.1964 -0.2445 -1.5380 H 1 ****1 0.0238 44 H 3.4365 1.8088 0.9380 H 1 ****1 0.0238 45 H 3.9532 1.6939 -0.7272 H 1 ****1 0.0238 46 H 5.1343 1.9212 0.5403 H 1 ****1 0.0238 47 H 0.8049 8.3218 -0.5975 H 1 ****1 0.0462 48 H 1.4125 7.9419 1.0882 H 1 ****1 0.0462 49 H -1.3922 8.4169 0.3117 H 1 ****1 0.0245 50 H -0.3481 9.5000 1.2004 H 1 ****1 0.0245 51 H -0.8001 7.9599 1.8908 H 1 ****1 0.0245 52 H 1.4749 5.6177 -1.6664 H 1 ****1 0.0462 53 H 2.2126 5.0989 -0.0739 H 1 ****1 0.0462 54 H 2.7931 7.6121 -1.5270 H 1 ****1 0.0245 55 H 3.8365 6.2176 -1.3864 H 1 ****1 0.0245 56 H 3.4124 7.1384 0.0367 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 24 27 1 29 25 26 1 30 27 28 1 31 1 29 1 32 3 30 1 33 6 31 1 34 9 32 1 35 9 33 1 36 13 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 28 55 1 58 28 56 1 @MOLECULE DC-LH-0001065 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4524 -0.8511 -0.2649 C.ar 1 ****1 -0.0545 2 C2 2.5653 0.4888 0.1404 C.ar 1 ****1 -0.0400 3 C3 1.3685 1.2329 0.2436 C.ar 1 ****1 -0.0327 4 C4 0.1058 0.6682 -0.0339 C.ar 1 ****1 0.0832 5 C5 0.0470 -0.6881 -0.3638 C.ar 1 ****1 0.1428 6 C6 1.2093 -1.4334 -0.5165 C.ar 1 ****1 -0.0178 7 N1 -1.1156 1.4039 0.0580 N.am 1 ****1 -0.2340 8 C7 -2.3326 0.7215 0.1354 C.2 1 ****1 0.2619 9 C8 -2.1807 -0.7958 0.1855 C.3 1 ****1 0.1661 10 O1 -1.1298 -1.3485 -0.5898 O.3 1 ****1 -0.4809 11 O2 -3.4439 1.2474 0.2105 O.2 1 ****1 -0.2712 12 C9 -1.0821 2.8240 -0.0141 C.ar 1 ****1 0.0416 13 C10 -1.7348 3.6021 0.9481 C.ar 1 ****1 -0.0392 14 C11 -1.6320 4.9982 0.9176 C.ar 1 ****1 -0.0479 15 C12 -0.8984 5.6320 -0.0940 C.ar 1 ****1 0.0368 16 C13 -0.3251 4.8619 -1.1113 C.ar 1 ****1 -0.0479 17 C14 -0.4074 3.4670 -1.0643 C.ar 1 ****1 -0.0392 18 C15 -0.6952 7.1105 -0.1201 C.2 1 ****1 0.2441 19 O3 -0.5108 7.6940 -1.1761 O.2 1 ****1 -0.2702 20 C16 3.9254 1.1342 0.4755 C.3 1 ****1 -0.0126 21 C17 5.1133 0.1589 0.3040 C.3 1 ****1 -0.0560 22 C18 4.1971 2.3426 -0.4459 C.3 1 ****1 -0.0560 23 C19 3.9365 1.6220 1.9412 C.3 1 ****1 -0.0560 24 N2 -0.6674 7.7279 1.1156 N.am 1 ****1 -0.3114 25 C20 -0.4565 9.1535 1.2660 C.3 1 ****1 0.0116 26 C21 -1.7592 9.9492 1.2041 C.3 1 ****1 -0.0402 27 C22 -2.7460 9.5497 2.2929 C.3 1 ****1 -0.0639 28 H 3.3075 -1.4175 -0.3792 H 1 ****1 0.0622 29 H 1.4198 2.2225 0.5317 H 1 ****1 0.0640 30 H 1.1534 -2.4193 -0.8164 H 1 ****1 0.0655 31 H -3.0988 -1.2267 -0.1557 H 1 ****1 0.0795 32 H -1.9359 -1.0244 1.2017 H 1 ****1 0.0795 33 H -2.2951 3.1447 1.6843 H 1 ****1 0.0636 34 H -2.0990 5.5633 1.6440 H 1 ****1 0.0626 35 H 0.1590 5.3237 -1.8970 H 1 ****1 0.0626 36 H 0.0323 2.9042 -1.8092 H 1 ****1 0.0636 37 H 5.1371 -0.2006 -0.7035 H 1 ****1 0.0238 38 H 4.9967 -0.6667 0.9747 H 1 ****1 0.0238 39 H 6.0281 0.6692 0.5223 H 1 ****1 0.0238 40 H 4.1927 2.0210 -1.4665 H 1 ****1 0.0238 41 H 5.1516 2.7642 -0.2090 H 1 ****1 0.0238 42 H 3.4355 3.0800 -0.3010 H 1 ****1 0.0238 43 H 3.7493 0.7949 2.5938 H 1 ****1 0.0238 44 H 3.1760 2.3623 2.0766 H 1 ****1 0.0238 45 H 4.8920 2.0465 2.1686 H 1 ****1 0.0238 46 H -0.7956 7.1795 1.9231 H 1 ****1 0.1490 47 H 0.1880 9.4894 0.4808 H 1 ****1 0.0462 48 H -0.0220 9.3172 2.2300 H 1 ****1 0.0462 49 H -2.2161 9.7836 0.2508 H 1 ****1 0.0278 50 H -1.5147 10.9802 1.3529 H 1 ****1 0.0278 51 H -3.0122 8.5203 2.1728 H 1 ****1 0.0230 52 H -3.6243 10.1563 2.2183 H 1 ****1 0.0230 53 H -2.2949 9.6918 3.2527 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 1 28 1 31 3 29 1 32 6 30 1 33 9 31 1 34 9 32 1 35 13 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 21 37 1 40 21 38 1 41 21 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 48 24 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @MOLECULE DC-LH-0001066 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6846 -1.1281 -0.2546 C.ar 1 ****1 -0.0545 2 C2 2.8021 0.2072 0.1657 C.ar 1 ****1 -0.0400 3 C3 1.6046 0.9413 0.2930 C.ar 1 ****1 -0.0327 4 C4 0.3401 0.3974 -0.0016 C.ar 1 ****1 0.0832 5 C5 0.2665 -0.9536 -0.3352 C.ar 1 ****1 0.1428 6 C6 1.4300 -1.7038 -0.4935 C.ar 1 ****1 -0.0178 7 N1 -0.8594 1.1677 0.0601 N.am 1 ****1 -0.2340 8 C7 -2.0983 0.5279 0.0582 C.2 1 ****1 0.2619 9 C8 -2.0046 -0.9914 0.0995 C.3 1 ****1 0.1661 10 O1 -0.9149 -1.5992 -0.5755 O.3 1 ****1 -0.4809 11 O2 -3.1939 1.0914 0.0623 O.2 1 ****1 -0.2712 12 C9 -0.7952 2.5861 -0.0359 C.ar 1 ****1 0.0416 13 C10 -0.0457 3.1991 -1.0516 C.ar 1 ****1 -0.0392 14 C11 0.0089 4.5902 -1.1557 C.ar 1 ****1 -0.0479 15 C12 -0.6951 5.3908 -0.2486 C.ar 1 ****1 0.0368 16 C13 -1.4625 4.7844 0.7537 C.ar 1 ****1 -0.0479 17 C14 -1.5209 3.3901 0.8506 C.ar 1 ****1 -0.0392 18 C15 -0.6239 6.8824 -0.2976 C.2 1 ****1 0.2443 19 O3 -0.7876 7.5388 0.7156 O.2 1 ****1 -0.2702 20 C16 4.1781 0.8393 0.4639 C.3 1 ****1 -0.0126 21 C17 4.9075 0.0641 1.5820 C.3 1 ****1 -0.0560 22 C18 5.0717 0.8210 -0.7951 C.3 1 ****1 -0.0560 23 C19 4.0668 2.3124 0.9258 C.3 1 ****1 -0.0560 24 N2 -0.3709 7.4282 -1.5420 N.am 1 ****1 -0.3090 25 C20 -0.3097 8.8570 -1.7633 C.3 1 ****1 0.0178 26 C21 -1.6753 9.4797 -2.0493 C.3 1 ****1 -0.0469 27 C22 -2.3206 8.9662 -3.3298 C.3 1 ****1 -0.0469 28 H 3.5367 -1.6944 -0.3897 H 1 ****1 0.0622 29 H 1.6577 1.9200 0.6161 H 1 ****1 0.0640 30 H 1.3671 -2.6906 -0.7888 H 1 ****1 0.0655 31 H -2.9044 -1.3798 -0.3300 H 1 ****1 0.0795 32 H -1.8513 -1.2270 1.1319 H 1 ****1 0.0795 33 H 0.4705 2.6157 -1.7285 H 1 ****1 0.0636 34 H 0.5694 5.0291 -1.9028 H 1 ****1 0.0626 35 H -1.9870 5.3685 1.4235 H 1 ****1 0.0626 36 H -2.1031 2.9512 1.5809 H 1 ****1 0.0636 37 H 5.0044 -0.9632 1.2989 H 1 ****1 0.0238 38 H 4.3443 0.1326 2.4892 H 1 ****1 0.0238 39 H 5.8793 0.4858 1.7327 H 1 ****1 0.0238 40 H 5.1730 -0.1847 -1.1460 H 1 ****1 0.0238 41 H 6.0373 1.2133 -0.5529 H 1 ****1 0.0238 42 H 4.6240 1.4219 -1.5589 H 1 ****1 0.0238 43 H 3.4524 2.3666 1.8001 H 1 ****1 0.0238 44 H 3.6288 2.8988 0.1452 H 1 ****1 0.0238 45 H 5.0421 2.6902 1.1513 H 1 ****1 0.0238 46 H -0.2270 6.8232 -2.3052 H 1 ****1 0.1493 47 H 0.6518 9.1565 -1.4018 H 1 ****1 0.0493 48 H -2.3405 8.7268 -2.4178 H 1 ****1 0.0247 49 H -1.5689 10.2515 -2.7827 H 1 ****1 0.0247 50 H -2.0731 9.8967 -1.1478 H 1 ****1 0.0247 51 H -3.0408 8.2308 -3.0375 H 1 ****1 0.0247 52 H -2.0019 8.7742 -4.3331 H 1 ****1 0.0247 53 H -2.7623 9.9392 -3.2760 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 25 27 1 30 1 28 1 31 3 29 1 32 6 30 1 33 9 31 1 34 9 32 1 35 13 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 21 37 1 40 21 38 1 41 21 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 48 24 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @MOLECULE DC-LH-0001067 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4902 -0.8818 -0.2585 C.ar 1 ****1 -0.0545 2 C2 2.6310 0.4588 0.1326 C.ar 1 ****1 -0.0400 3 C3 1.4502 1.2261 0.2316 C.ar 1 ****1 -0.0327 4 C4 0.1765 0.6836 -0.0376 C.ar 1 ****1 0.0832 5 C5 0.0839 -0.6747 -0.3456 C.ar 1 ****1 0.1428 6 C6 1.2324 -1.4436 -0.4916 C.ar 1 ****1 -0.0178 7 N1 -1.0198 1.4529 0.0325 N.am 1 ****1 -0.2340 8 C7 -2.2628 0.8181 0.0716 C.2 1 ****1 0.2619 9 C8 -2.1762 -0.7014 0.1267 C.3 1 ****1 0.1661 10 O1 -1.1043 -1.3145 -0.5689 O.3 1 ****1 -0.4809 11 O2 -3.3550 1.3880 0.1077 O.2 1 ****1 -0.2712 12 C9 -0.9526 2.8661 -0.0769 C.ar 1 ****1 0.0416 13 C10 -0.2881 3.4727 -1.1547 C.ar 1 ****1 -0.0392 14 C11 -0.2876 4.8651 -1.2929 C.ar 1 ****1 -0.0479 15 C12 -0.9537 5.6636 -0.3529 C.ar 1 ****1 0.0368 16 C13 -1.5951 5.0566 0.7323 C.ar 1 ****1 -0.0479 17 C14 -1.6109 3.6676 0.8589 C.ar 1 ****1 -0.0392 18 C15 -0.9751 7.1449 -0.5486 C.2 1 ****1 0.2441 19 O3 -0.0966 7.6991 -1.1853 O.2 1 ****1 -0.2702 20 C16 4.0025 1.0883 0.4476 C.3 1 ****1 -0.0126 21 C17 4.2715 2.2754 -0.5017 C.3 1 ****1 -0.0560 22 C18 4.0347 1.6006 1.9045 C.3 1 ****1 -0.0560 23 C19 5.1792 0.0979 0.2901 C.3 1 ****1 -0.0560 24 N2 -2.0529 7.8049 0.0156 N.am 1 ****1 -0.3111 25 C20 -2.2350 9.2282 -0.1356 C.3 1 ****1 0.0147 26 C21 -3.4991 9.6507 0.5508 C.3 1 ****1 -0.0254 27 C22 -4.8522 9.1701 0.0801 C.3 1 ****1 -0.0485 28 C23 -4.4674 10.6111 -0.1008 C.3 1 ****1 -0.0485 29 H 3.3335 -1.4649 -0.3764 H 1 ****1 0.0622 30 H 1.5213 2.2172 0.5102 H 1 ****1 0.0640 31 H 1.1559 -2.4334 -0.7733 H 1 ****1 0.0655 32 H -3.0871 -1.0907 -0.2780 H 1 ****1 0.0795 33 H -2.0034 -0.9308 1.1574 H 1 ****1 0.0795 34 H 0.2028 2.8881 -1.8491 H 1 ****1 0.0636 35 H 0.2034 5.3044 -2.0873 H 1 ****1 0.0626 36 H -2.0600 5.6410 1.4446 H 1 ****1 0.0626 37 H -2.1115 3.2297 1.6480 H 1 ****1 0.0636 38 H 3.4747 2.9849 -0.4202 H 1 ****1 0.0238 39 H 4.3310 1.9201 -1.5092 H 1 ****1 0.0238 40 H 5.1953 2.7442 -0.2337 H 1 ****1 0.0238 41 H 3.2327 2.2922 2.0571 H 1 ****1 0.0238 42 H 4.9679 2.0900 2.0899 H 1 ****1 0.0238 43 H 3.9257 0.7744 2.5756 H 1 ****1 0.0238 44 H 5.1937 -0.2826 -0.7098 H 1 ****1 0.0238 45 H 5.0581 -0.7123 0.9784 H 1 ****1 0.0238 46 H 6.1003 0.6034 0.4927 H 1 ****1 0.0238 47 H -2.7126 7.2897 0.5337 H 1 ****1 0.1490 48 H -2.2970 9.4704 -1.1760 H 1 ****1 0.0465 49 H -1.4046 9.7406 0.3034 H 1 ****1 0.0465 50 H -2.9644 9.6233 1.4772 H 1 ****1 0.0316 51 H -5.6027 8.9030 0.7944 H 1 ****1 0.0269 52 H -5.1932 8.3919 -0.5703 H 1 ****1 0.0269 53 H -4.9440 11.3692 0.4848 H 1 ****1 0.0269 54 H -4.4212 11.2820 -0.9331 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 26 1 32 1 29 1 33 3 30 1 34 6 31 1 35 9 32 1 36 9 33 1 37 13 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 21 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0001068 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9399 -1.5088 -0.2852 C.ar 1 ****1 -0.0545 2 C2 3.1009 -0.3170 0.4394 C.ar 1 ****1 -0.0400 3 C3 1.9337 0.4186 0.7275 C.ar 1 ****1 -0.0327 4 C4 0.6595 0.0092 0.2871 C.ar 1 ****1 0.0832 5 C5 0.5414 -1.2209 -0.3629 C.ar 1 ****1 0.1428 6 C6 1.6762 -1.9612 -0.6747 C.ar 1 ****1 -0.0178 7 N1 -0.5100 0.7926 0.5043 N.am 1 ****1 -0.2340 8 C7 -1.7731 0.2240 0.3286 C.2 1 ****1 0.2619 9 C8 -1.7361 -1.2701 0.0155 C.3 1 ****1 0.1661 10 O1 -0.6553 -1.7406 -0.7733 O.3 1 ****1 -0.4809 11 O2 -2.8454 0.8184 0.4519 O.2 1 ****1 -0.2712 12 C9 -0.3777 2.1905 0.7365 C.ar 1 ****1 0.0416 13 C10 0.3629 2.9990 -0.1417 C.ar 1 ****1 -0.0392 14 C11 0.4664 4.3788 0.0754 C.ar 1 ****1 -0.0479 15 C12 -0.1690 4.9676 1.1783 C.ar 1 ****1 0.0368 16 C13 -0.8855 4.1589 2.0656 C.ar 1 ****1 -0.0479 17 C14 -1.0041 2.7828 1.8371 C.ar 1 ****1 -0.0392 18 C15 -0.0372 6.4454 1.3762 C.2 1 ****1 0.2443 19 O3 0.9329 7.0395 0.9336 O.2 1 ****1 -0.2702 20 C16 4.4806 0.1993 0.8916 C.3 1 ****1 -0.0126 21 C17 4.7524 1.5949 0.2871 C.3 1 ****1 -0.0560 22 C18 4.5408 0.3166 2.4298 C.3 1 ****1 -0.0560 23 C19 5.6393 -0.7262 0.4573 C.3 1 ****1 -0.0560 24 N2 -1.0845 7.0516 2.0540 N.am 1 ****1 -0.3085 25 C20 -1.1311 8.4562 2.3240 C.3 1 ****1 0.0235 26 C21 -1.2777 8.9418 3.7406 C.3 1 ****1 -0.0328 27 C22 -2.4139 9.1066 2.7757 C.3 1 ****1 -0.0328 28 H 3.7735 -2.0632 -0.5359 H 1 ****1 0.0622 29 H 2.0152 1.2866 1.2798 H 1 ****1 0.0640 30 H 1.5851 -2.8476 -1.1953 H 1 ****1 0.0655 31 H -2.6412 -1.5132 -0.5009 H 1 ****1 0.0795 32 H -1.6131 -1.7479 0.9649 H 1 ****1 0.0795 33 H 0.8349 2.5725 -0.9543 H 1 ****1 0.0636 34 H 1.0113 4.9634 -0.5775 H 1 ****1 0.0626 35 H -1.3307 4.5798 2.8960 H 1 ****1 0.0626 36 H -1.5578 2.2015 2.4856 H 1 ****1 0.0636 37 H 3.9667 2.2646 0.5685 H 1 ****1 0.0238 38 H 4.7923 1.5200 -0.7795 H 1 ****1 0.0238 39 H 5.6863 1.9667 0.6538 H 1 ****1 0.0238 40 H 3.7505 0.9525 2.7702 H 1 ****1 0.0238 41 H 5.4832 0.7327 2.7191 H 1 ****1 0.0238 42 H 4.4305 -0.6542 2.8661 H 1 ****1 0.0238 43 H 5.6309 -0.8326 -0.6073 H 1 ****1 0.0238 44 H 5.5183 -1.6869 0.9128 H 1 ****1 0.0238 45 H 6.5710 -0.3000 0.7658 H 1 ****1 0.0238 46 H -1.8308 6.4893 2.3639 H 1 ****1 0.1493 47 H -0.4378 8.6283 1.5274 H 1 ****1 0.0498 48 H -0.7289 9.7987 4.0712 H 1 ****1 0.0284 49 H -1.1662 8.4963 4.7070 H 1 ****1 0.0284 50 H -2.6747 10.0806 2.4177 H 1 ****1 0.0284 51 H -3.4468 8.8273 2.7686 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 25 1 31 1 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 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0.0368 16 C13 -1.8769 5.0128 0.2903 C.ar 1 ****1 -0.0479 17 C14 -1.7874 3.6490 0.5932 C.ar 1 ****1 -0.0392 18 C15 -1.4522 6.9565 -1.2154 C.2 1 ****1 0.2443 19 O3 -1.6855 7.8042 -0.3497 O.2 1 ****1 -0.2702 20 C16 3.9962 1.1154 0.4575 C.3 1 ****1 -0.0126 21 C17 4.0218 1.6272 1.9148 C.3 1 ****1 -0.0560 22 C18 5.1825 0.1386 0.2851 C.3 1 ****1 -0.0560 23 C19 4.2546 2.3138 -0.4806 C.3 1 ****1 -0.0560 24 N2 -1.4398 7.2236 -2.5687 N.am 1 ****1 -0.3085 25 C20 -1.7238 8.5412 -3.1109 C.3 1 ****1 0.0234 26 C21 -1.8701 8.5401 -4.6383 C.3 1 ****1 -0.0345 27 C22 -1.2672 9.8562 -5.1339 C.3 1 ****1 -0.0513 28 C23 -0.8507 10.6225 -3.8867 C.3 1 ****1 -0.0513 29 C24 -0.5937 9.5367 -2.8553 C.3 1 ****1 -0.0345 30 H 3.3791 -1.4575 -0.3338 H 1 ****1 0.0622 31 H 1.4903 2.1984 0.5115 H 1 ****1 0.0640 32 H 1.2278 -2.4711 -0.7517 H 1 ****1 0.0655 33 H -3.0327 -1.2486 -0.2106 H 1 ****1 0.0795 34 H -1.9190 -1.0013 1.1777 H 1 ****1 0.0795 35 H 0.3105 2.7234 -1.8448 H 1 ****1 0.0636 36 H 0.1156 5.0745 -2.4090 H 1 ****1 0.0626 37 H -2.4242 5.6384 0.9019 H 1 ****1 0.0626 38 H -2.2977 3.2716 1.4070 H 1 ****1 0.0636 39 H 3.8443 0.8105 2.5828 H 1 ****1 0.0238 40 H 3.2604 2.3674 2.0462 H 1 ****1 0.0238 41 H 4.9783 2.0584 2.1246 H 1 ****1 0.0238 42 H 5.0412 -0.7099 0.9215 H 1 ****1 0.0238 43 H 6.0936 0.6340 0.5484 H 1 ****1 0.0238 44 H 5.2335 -0.1842 -0.7337 H 1 ****1 0.0238 45 H 3.4526 3.0164 -0.3909 H 1 ****1 0.0238 46 H 4.3151 1.9688 -1.4916 H 1 ****1 0.0238 47 H 5.1752 2.7870 -0.2095 H 1 ****1 0.0238 48 H -1.2300 6.4915 -3.1925 H 1 ****1 0.1493 49 H -2.6326 8.8181 -2.6187 H 1 ****1 0.0498 50 H -2.9032 8.4812 -4.9106 H 1 ****1 0.0283 51 H -1.3729 7.6987 -5.0739 H 1 ****1 0.0283 52 H -1.9942 10.4132 -5.6871 H 1 ****1 0.0266 53 H -0.4355 9.6857 -5.7852 H 1 ****1 0.0266 54 H -1.6334 11.2765 -3.5633 H 1 ****1 0.0266 55 H 0.0048 11.2436 -4.0521 H 1 ****1 0.0266 56 H -0.6462 9.9306 -1.8618 H 1 ****1 0.0283 57 H 0.3791 9.0991 -2.9389 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 25 1 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 @MOLECULE DC-LH-0001070 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9825 -0.2882 -4.1929 C.ar 1 ****1 -0.0545 2 C2 -2.9931 1.1118 -4.0957 C.ar 1 ****1 -0.0400 3 C3 -2.3630 1.6827 -2.9674 C.ar 1 ****1 -0.0327 4 C4 -1.7365 0.9006 -1.9735 C.ar 1 ****1 0.0832 5 C5 -1.6992 -0.4842 -2.1520 C.ar 1 ****1 0.1428 6 C6 -2.3428 -1.0767 -3.2337 C.ar 1 ****1 -0.0178 7 N1 -1.1047 1.4645 -0.8247 N.am 1 ****1 -0.2340 8 C7 -0.2759 0.6779 -0.0232 C.2 1 ****1 0.2619 9 C8 -0.0312 -0.7236 -0.5672 C.3 1 ****1 0.1661 10 O1 -1.0826 -1.3426 -1.2851 O.3 1 ****1 -0.4809 11 O2 0.2663 1.0481 1.0199 O.2 1 ****1 -0.2712 12 C9 -1.4078 2.7971 -0.4318 C.ar 1 ****1 0.0416 13 C10 -2.7407 3.2019 -0.2583 C.ar 1 ****1 -0.0392 14 C11 -3.0369 4.4993 0.1617 C.ar 1 ****1 -0.0479 15 C12 -2.0071 5.4009 0.4192 C.ar 1 ****1 0.0368 16 C13 -0.6747 5.0177 0.2317 C.ar 1 ****1 -0.0479 17 C14 -0.3776 3.7085 -0.1718 C.ar 1 ****1 -0.0392 18 C15 -2.2929 6.7915 0.8985 C.2 1 ****1 0.2443 19 O3 -1.5212 7.7081 0.6238 O.2 1 ****1 -0.2702 20 C16 -3.6408 2.0144 -5.1654 C.3 1 ****1 -0.0126 21 C17 -2.5842 2.9711 -5.7626 C.3 1 ****1 -0.0560 22 C18 -4.2526 1.2220 -6.3430 C.3 1 ****1 -0.0560 23 C19 -4.7724 2.8605 -4.5435 C.3 1 ****1 -0.0560 24 N2 -3.4296 6.9359 1.6611 N.am 1 ****1 -0.3085 25 C20 -3.7904 8.2042 2.2816 C.3 1 ****1 0.0234 26 C21 -3.1183 8.3937 3.6481 C.3 1 ****1 -0.0345 27 C22 -3.6535 7.4261 4.7035 C.3 1 ****1 -0.0514 28 C23 -5.1738 7.4971 4.8226 C.3 1 ****1 -0.0529 29 C24 -5.8717 7.3345 3.4753 C.3 1 ****1 -0.0514 30 C25 -5.3174 8.2905 2.4184 C.3 1 ****1 -0.0345 31 H -3.4564 -0.7438 -4.9884 H 1 ****1 0.0622 32 H -2.3606 2.7097 -2.8662 H 1 ****1 0.0640 33 H -2.3478 -2.1044 -3.3279 H 1 ****1 0.0655 34 H 0.2017 -1.3538 0.2656 H 1 ****1 0.0795 35 H 0.7526 -0.6024 -1.2854 H 1 ****1 0.0795 36 H -3.5068 2.5355 -0.4426 H 1 ****1 0.0636 37 H -4.0196 4.7909 0.2816 H 1 ****1 0.0626 38 H 0.0866 5.6963 0.3898 H 1 ****1 0.0626 39 H 0.6061 3.4149 -0.2777 H 1 ****1 0.0636 40 H -1.7915 2.3997 -6.1985 H 1 ****1 0.0238 41 H -2.1899 3.5953 -4.9881 H 1 ****1 0.0238 42 H -3.0397 3.5808 -6.5148 H 1 ****1 0.0238 43 H -3.4947 0.6213 -6.8007 H 1 ****1 0.0238 44 H -4.6503 1.9051 -7.0642 H 1 ****1 0.0238 45 H -5.0365 0.5910 -5.9793 H 1 ****1 0.0238 46 H -4.3849 3.4253 -3.7214 H 1 ****1 0.0238 47 H -5.5514 2.2143 -4.1965 H 1 ****1 0.0238 48 H -5.1652 3.5284 -5.2814 H 1 ****1 0.0238 49 H -4.0178 6.1574 1.7917 H 1 ****1 0.1493 50 H -3.4379 8.9923 1.6496 H 1 ****1 0.0498 51 H -3.2938 9.3955 3.9808 H 1 ****1 0.0283 52 H -2.0736 8.1966 3.5266 H 1 ****1 0.0283 53 H -3.2205 7.6728 5.6503 H 1 ****1 0.0266 54 H -3.3904 6.4325 4.4060 H 1 ****1 0.0266 55 H -5.4419 8.4470 5.2359 H 1 ****1 0.0265 56 H -5.4894 6.6919 5.4526 H 1 ****1 0.0265 57 H -6.9161 7.5295 3.6025 H 1 ****1 0.0266 58 H -5.7008 6.3344 3.1355 H 1 ****1 0.0266 59 H -5.5804 9.2913 2.6908 H 1 ****1 0.0283 60 H -5.7419 8.0114 1.4766 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 25 1 34 1 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 9 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 21 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 26 52 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 59 1 63 30 60 1 @MOLECULE DC-LH-0001071 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4256 -0.8900 -0.2050 C.ar 1 ****1 -0.0545 2 C2 2.5153 0.4355 0.2439 C.ar 1 ****1 -0.0400 3 C3 1.3016 1.1249 0.4600 C.ar 1 ****1 -0.0327 4 C4 0.0458 0.5585 0.1577 C.ar 1 ****1 0.0832 5 C5 0.0106 -0.7873 -0.2186 C.ar 1 ****1 0.1428 6 C6 1.1884 -1.4996 -0.4191 C.ar 1 ****1 -0.0178 7 N1 -1.1843 1.2932 0.2069 N.am 1 ****1 -0.2340 8 C7 -2.3994 0.6013 0.1312 C.2 1 ****1 0.2619 9 C8 -2.2441 -0.9096 0.2359 C.3 1 ****1 0.1661 10 O1 -1.1489 -1.4706 -0.4654 O.3 1 ****1 -0.4809 11 O2 -3.5157 1.1137 0.0410 O.2 1 ****1 -0.2712 12 C9 -1.1663 2.7209 0.1866 C.ar 1 ****1 0.0416 13 C10 -2.0387 3.4569 0.9944 C.ar 1 ****1 -0.0392 14 C11 -1.9857 4.8590 1.0222 C.ar 1 ****1 -0.0479 15 C12 -1.0325 5.5562 0.2755 C.ar 1 ****1 0.0370 16 C13 -0.2286 4.8236 -0.6091 C.ar 1 ****1 -0.0479 17 C14 -0.3053 3.4284 -0.6636 C.ar 1 ****1 -0.0392 18 C15 -0.8147 7.0359 0.3307 C.2 1 ****1 0.2466 19 O3 -0.4128 7.5886 -0.7035 O.2 1 ****1 -0.2700 20 C16 3.8658 1.1581 0.4215 C.3 1 ****1 -0.0126 21 C17 3.8896 2.4104 -0.4852 C.3 1 ****1 -0.0560 22 C18 4.0787 1.5983 1.8845 C.3 1 ****1 -0.0560 23 C19 5.0799 0.2843 0.0302 C.3 1 ****1 -0.0560 24 N2 -0.9524 7.7480 1.5133 N.am 1 ****1 -0.2975 25 C20 -1.3903 7.2895 2.8263 C.3 1 ****1 0.0150 26 C21 -1.3263 8.5147 3.7267 C.3 1 ****1 -0.0357 27 C22 -0.2570 9.3739 3.0771 C.3 1 ****1 -0.0357 28 C23 -0.4796 9.1246 1.5917 C.3 1 ****1 0.0150 29 H 3.2907 -1.4248 -0.3803 H 1 ****1 0.0622 30 H 1.3350 2.0783 0.8536 H 1 ****1 0.0640 31 H 1.1472 -2.4835 -0.7276 H 1 ****1 0.0655 32 H -3.1392 -1.3577 -0.1421 H 1 ****1 0.0795 33 H -2.0577 -1.1098 1.2703 H 1 ****1 0.0795 34 H -2.7312 2.9622 1.5782 H 1 ****1 0.0636 35 H -2.6601 5.3823 1.6022 H 1 ****1 0.0626 36 H 0.4294 5.3212 -1.2291 H 1 ****1 0.0626 37 H 0.2802 2.9125 -1.3390 H 1 ****1 0.0636 38 H 3.0606 3.0421 -0.2428 H 1 ****1 0.0238 39 H 3.8215 2.1102 -1.5100 H 1 ****1 0.0238 40 H 4.8031 2.9457 -0.3303 H 1 ****1 0.0238 41 H 3.2568 2.2082 2.1967 H 1 ****1 0.0238 42 H 4.9873 2.1584 1.9598 H 1 ****1 0.0238 43 H 4.1397 0.7337 2.5119 H 1 ****1 0.0238 44 H 4.9717 -0.0437 -0.9825 H 1 ****1 0.0238 45 H 5.1303 -0.5665 0.6772 H 1 ****1 0.0238 46 H 5.9779 0.8583 0.1252 H 1 ****1 0.0238 47 H -0.7391 6.5228 3.1911 H 1 ****1 0.0465 48 H -2.3750 6.8722 2.7930 H 1 ****1 0.0465 49 H -1.0462 8.2432 4.7230 H 1 ****1 0.0281 50 H -2.2672 9.0162 3.8167 H 1 ****1 0.0281 51 H 0.7219 9.0635 3.3775 H 1 ****1 0.0281 52 H -0.3220 10.4072 3.3474 H 1 ****1 0.0281 53 H 0.4349 9.2407 1.0485 H 1 ****1 0.0465 54 H -1.1759 9.8162 1.1653 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 24 1 32 1 29 1 33 3 30 1 34 6 31 1 35 9 32 1 36 9 33 1 37 13 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 21 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 25 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0001072 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8408 -1.5132 -0.4355 C.ar 1 ****1 -0.0545 2 C2 2.9453 -0.3434 0.3357 C.ar 1 ****1 -0.0400 3 C3 1.7462 0.3072 0.6711 C.ar 1 ****1 -0.0327 4 C4 0.4957 -0.1186 0.1967 C.ar 1 ****1 0.0832 5 C5 0.4262 -1.3217 -0.5041 C.ar 1 ****1 0.1428 6 C6 1.5929 -2.0061 -0.8378 C.ar 1 ****1 -0.0178 7 N1 -0.6897 0.6420 0.4149 N.am 1 ****1 -0.2340 8 C7 -1.9349 0.0653 0.1536 C.2 1 ****1 0.2619 9 C8 -1.8557 -1.4258 -0.1639 C.3 1 ****1 0.1661 10 O1 -0.7521 -1.8592 -0.9449 O.3 1 ****1 -0.4809 11 O2 -3.0187 0.6455 0.2084 O.2 1 ****1 -0.2712 12 C9 -0.5866 2.0430 0.6701 C.ar 1 ****1 0.0416 13 C10 0.2425 2.8604 -0.1163 C.ar 1 ****1 -0.0392 14 C11 0.3148 4.2423 0.1072 C.ar 1 ****1 -0.0479 15 C12 -0.4369 4.8304 1.1303 C.ar 1 ****1 0.0370 16 C13 -1.2837 4.0227 1.8970 C.ar 1 ****1 -0.0479 17 C14 -1.3552 2.6404 1.6740 C.ar 1 ****1 -0.0392 18 C15 -0.3850 6.3191 1.2974 C.2 1 ****1 0.2466 19 O3 -0.2457 6.9974 0.2907 O.2 1 ****1 -0.2700 20 C16 4.3111 0.2215 0.7668 C.3 1 ****1 -0.0126 21 C17 4.1925 1.5182 1.6056 C.3 1 ****1 -0.0560 22 C18 5.0670 -0.8217 1.6119 C.3 1 ****1 -0.0560 23 C19 5.1631 0.5752 -0.4710 C.3 1 ****1 -0.0560 24 N2 -0.5159 6.8828 2.5800 N.am 1 ****1 -0.2975 25 C20 -0.5125 8.3413 2.6785 C.3 1 ****1 0.0150 26 C21 0.9140 8.8476 2.8982 C.3 1 ****1 -0.0371 27 C22 1.5402 8.1840 4.1286 C.3 1 ****1 -0.0502 28 C23 1.4011 6.6606 4.0872 C.3 1 ****1 -0.0371 29 C24 -0.0371 6.2311 3.7956 C.3 1 ****1 0.0150 30 H 3.6980 -2.0178 -0.7103 H 1 ****1 0.0622 31 H 1.7864 1.1312 1.2911 H 1 ****1 0.0640 32 H 1.5375 -2.8801 -1.3837 H 1 ****1 0.0655 33 H -2.7484 -1.6919 -0.6904 H 1 ****1 0.0795 34 H -1.7320 -1.9063 0.7841 H 1 ****1 0.0795 35 H 0.8066 2.4371 -0.8697 H 1 ****1 0.0636 36 H 0.9244 4.8278 -0.4849 H 1 ****1 0.0626 37 H -1.8633 4.4500 2.6363 H 1 ****1 0.0626 38 H -1.9797 2.0594 2.2551 H 1 ****1 0.0636 39 H 3.6073 1.3248 2.4803 H 1 ****1 0.0238 40 H 3.7193 2.2792 1.0210 H 1 ****1 0.0238 41 H 5.1690 1.8462 1.8951 H 1 ****1 0.0238 42 H 4.4838 -1.0735 2.4729 H 1 ****1 0.0238 43 H 6.0063 -0.4153 1.9237 H 1 ****1 0.0238 44 H 5.2357 -1.7010 1.0259 H 1 ****1 0.0238 45 H 4.6460 1.2997 -1.0647 H 1 ****1 0.0238 46 H 5.3316 -0.3074 -1.0520 H 1 ****1 0.0238 47 H 6.1023 0.9783 -0.1541 H 1 ****1 0.0238 48 H -1.1260 8.6421 3.5019 H 1 ****1 0.0464 49 H -0.8961 8.7555 1.7696 H 1 ****1 0.0464 50 H 0.8920 9.9075 3.0437 H 1 ****1 0.0280 51 H 1.5022 8.6032 2.0385 H 1 ****1 0.0280 52 H 1.0520 8.5523 5.0066 H 1 ****1 0.0266 53 H 2.5833 8.4219 4.1391 H 1 ****1 0.0266 54 H 1.6975 6.2596 5.0338 H 1 ****1 0.0280 55 H 2.0254 6.2902 3.3010 H 1 ****1 0.0280 56 H -0.6635 6.5094 4.6172 H 1 ****1 0.0464 57 H -0.0664 5.1701 3.6604 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 @MOLECULE DC-LH-0001073 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9442 -1.7286 -0.4043 C.ar 1 ****1 -0.0545 2 C2 2.9973 -0.4988 0.2716 C.ar 1 ****1 -0.0400 3 C3 1.7738 0.1711 0.4944 C.ar 1 ****1 -0.0327 4 C4 0.5364 -0.3642 0.0908 C.ar 1 ****1 0.0832 5 C5 0.5326 -1.6280 -0.5082 C.ar 1 ****1 0.1428 6 C6 1.7251 -2.2909 -0.7843 C.ar 1 ****1 -0.0178 7 N1 -0.7074 0.3035 0.3049 N.am 1 ****1 -0.2340 8 C7 -1.9072 -0.3943 0.1410 C.2 1 ****1 0.2619 9 C8 -1.7239 -1.8840 -0.1147 C.3 1 ****1 0.1661 10 O1 -0.6109 -2.2688 -0.9008 O.3 1 ****1 -0.4809 11 O2 -3.0347 0.0932 0.2405 O.2 1 ****1 -0.2712 12 C9 -0.7422 1.6959 0.6016 C.ar 1 ****1 0.0416 13 C10 -0.1135 2.6325 -0.2312 C.ar 1 ****1 -0.0392 14 C11 -0.2615 4.0050 0.0093 C.ar 1 ****1 -0.0479 15 C12 -1.0290 4.4596 1.0906 C.ar 1 ****1 0.0370 16 C13 -1.5885 3.5258 1.9673 C.ar 1 ****1 -0.0479 17 C14 -1.4802 2.1568 1.7003 C.ar 1 ****1 -0.0392 18 C15 -1.1514 5.9290 1.3155 C.2 1 ****1 0.2467 19 O3 -0.1716 6.6210 1.0578 O.2 1 ****1 -0.2700 20 C16 4.3396 0.1326 0.6902 C.3 1 ****1 -0.0126 21 C17 4.8138 1.0387 -0.4619 C.3 1 ****1 -0.0560 22 C18 4.2164 0.9859 1.9745 C.3 1 ****1 -0.0560 23 C19 5.4386 -0.9187 0.9725 C.3 1 ****1 -0.0560 24 N2 -2.3376 6.4697 1.8312 N.am 1 ****1 -0.2932 25 C20 -2.3555 7.9203 2.0533 C.3 1 ****1 0.0385 26 C21 -3.4398 8.3364 3.0546 C.3 1 ****1 0.0635 27 O4 -4.7246 7.8000 2.7048 O.3 1 ****1 -0.3767 28 C22 -4.6683 6.3678 2.6392 C.3 1 ****1 0.0635 29 C23 -3.6733 5.9147 1.5668 C.3 1 ****1 0.0385 30 H 3.8220 -2.2250 -0.6238 H 1 ****1 0.0622 31 H 1.7878 1.0866 0.9706 H 1 ****1 0.0640 32 H 1.7075 -3.2006 -1.2713 H 1 ****1 0.0655 33 H -2.6052 -2.2377 -0.6079 H 1 ****1 0.0795 34 H -1.5444 -2.3115 0.8495 H 1 ****1 0.0795 35 H 0.4611 2.3094 -1.0252 H 1 ****1 0.0636 36 H 0.1983 4.6865 -0.6146 H 1 ****1 0.0626 37 H -2.0831 3.8472 2.8141 H 1 ****1 0.0626 38 H -1.9494 1.4780 2.3201 H 1 ****1 0.0636 39 H 4.0637 1.7728 -0.6701 H 1 ****1 0.0238 40 H 4.9841 0.4450 -1.3356 H 1 ****1 0.0238 41 H 5.7228 1.5276 -0.1801 H 1 ****1 0.0238 42 H 3.4649 1.7345 1.8346 H 1 ****1 0.0238 43 H 5.1548 1.4568 2.1813 H 1 ****1 0.0238 44 H 3.9445 0.3567 2.7961 H 1 ****1 0.0238 45 H 5.5667 -1.5408 0.1114 H 1 ****1 0.0238 46 H 5.1496 -1.5213 1.8081 H 1 ****1 0.0238 47 H 6.3599 -0.4212 1.1932 H 1 ****1 0.0238 48 H -2.5411 8.4100 1.1202 H 1 ****1 0.0487 49 H -1.4065 8.2037 2.4581 H 1 ****1 0.0487 50 H -3.5037 9.4044 3.0716 H 1 ****1 0.0575 51 H -3.1697 7.9512 4.0156 H 1 ****1 0.0575 52 H -5.6398 5.9885 2.4000 H 1 ****1 0.0575 53 H -4.3468 5.9920 3.5881 H 1 ****1 0.0575 54 H -4.0109 6.2522 0.6091 H 1 ****1 0.0487 55 H -3.6120 4.8466 1.5829 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 @MOLECULE DC-LH-0001074 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9168 -1.4700 -0.5058 C.ar 1 ****1 -0.0545 2 C2 3.0039 -0.3844 0.3811 C.ar 1 ****1 -0.0400 3 C3 1.7957 0.2436 0.7407 C.ar 1 ****1 -0.0327 4 C4 0.5480 -0.1757 0.2434 C.ar 1 ****1 0.0832 5 C5 0.5020 -1.3211 -0.5511 C.ar 1 ****1 0.1428 6 C6 1.6793 -1.9443 -0.9538 C.ar 1 ****1 -0.0178 7 N1 -0.6615 0.5231 0.5404 N.am 1 ****1 -0.2340 8 C7 -1.8895 -0.0981 0.2901 C.2 1 ****1 0.2619 9 C8 -1.7589 -1.5494 -0.1687 C.3 1 ****1 0.1661 10 O1 -0.6661 -1.8532 -1.0224 O.3 1 ****1 -0.4809 11 O2 -2.9979 0.4190 0.4366 O.2 1 ****1 -0.2712 12 C9 -0.6095 1.9253 0.8201 C.ar 1 ****1 0.0416 13 C10 0.2141 2.7698 0.0570 C.ar 1 ****1 -0.0392 14 C11 0.2265 4.1509 0.2660 C.ar 1 ****1 -0.0479 15 C12 -0.6523 4.7325 1.1794 C.ar 1 ****1 0.0370 16 C13 -1.4291 3.8958 1.9941 C.ar 1 ****1 -0.0479 17 C14 -1.4152 2.5030 1.8083 C.ar 1 ****1 -0.0392 18 C15 -0.7534 6.2155 1.3437 C.2 1 ****1 0.2467 19 O3 -0.9613 6.6464 2.4715 O.2 1 ****1 -0.2700 20 C16 4.3563 0.1375 0.9035 C.3 1 ****1 -0.0126 21 C17 4.8894 1.2064 -0.0712 C.3 1 ****1 -0.0560 22 C18 4.2400 0.7778 2.3075 C.3 1 ****1 -0.0560 23 C19 5.4090 -0.9871 1.0230 C.3 1 ****1 -0.0560 24 N2 -0.6079 7.0670 0.2319 N.am 1 ****1 -0.2960 25 C20 -0.6804 8.5131 0.4796 C.3 1 ****1 0.0240 26 C21 -2.0995 9.0659 0.3103 C.3 1 ****1 0.0096 27 S1 -2.7530 8.7827 -1.3770 S.3 1 ****1 -0.1577 28 C22 -2.3819 7.0019 -1.5109 C.3 1 ****1 0.0096 29 C23 -0.9267 6.6977 -1.1551 C.3 1 ****1 0.0240 30 H 3.7824 -1.9266 -0.8333 H 1 ****1 0.0622 31 H 1.8267 1.0419 1.3939 H 1 ****1 0.0640 32 H 1.6393 -2.7594 -1.5854 H 1 ****1 0.0655 33 H -2.6578 -1.8069 -0.6888 H 1 ****1 0.0795 34 H -1.5822 -2.1114 0.7245 H 1 ****1 0.0795 35 H 0.8212 2.3623 -0.6713 H 1 ****1 0.0636 36 H 0.8891 4.7437 -0.2581 H 1 ****1 0.0626 37 H -2.0161 4.3068 2.7367 H 1 ****1 0.0626 38 H -2.0037 1.9012 2.4053 H 1 ****1 0.0636 39 H 4.1708 1.9936 -0.1651 H 1 ****1 0.0238 40 H 5.0591 0.7622 -1.0298 H 1 ****1 0.0238 41 H 5.8083 1.6054 0.3047 H 1 ****1 0.0238 42 H 3.5190 1.5680 2.2806 H 1 ****1 0.0238 43 H 5.1908 1.1723 2.5995 H 1 ****1 0.0238 44 H 3.9297 0.0359 3.0133 H 1 ****1 0.0238 45 H 5.5288 -1.4658 0.0736 H 1 ****1 0.0238 46 H 5.0830 -1.7054 1.7460 H 1 ****1 0.0238 47 H 6.3441 -0.5689 1.3322 H 1 ****1 0.0238 48 H -0.0328 9.0126 -0.2103 H 1 ****1 0.0473 49 H -0.3828 8.6852 1.4929 H 1 ****1 0.0473 50 H -2.0849 10.1184 0.5024 H 1 ****1 0.0392 51 H -2.7369 8.5538 1.0005 H 1 ****1 0.0392 52 H -2.5665 6.6840 -2.5158 H 1 ****1 0.0392 53 H -3.0099 6.4781 -0.8209 H 1 ****1 0.0392 54 H -0.2881 7.2479 -1.8141 H 1 ****1 0.0473 55 H -0.7755 5.6435 -1.2585 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 @MOLECULE DC-LH-0001075 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9517 -1.1859 -3.1604 C.ar 1 ****1 -0.0545 2 C2 -3.2280 0.1924 -3.1884 C.ar 1 ****1 -0.0400 3 C3 -2.4017 1.0329 -2.4144 C.ar 1 ****1 -0.0327 4 C4 -1.3928 0.5321 -1.5770 C.ar 1 ****1 0.0832 5 C5 -1.1086 -0.8346 -1.6330 C.ar 1 ****1 0.1428 6 C6 -1.8939 -1.6935 -2.3999 C.ar 1 ****1 -0.0178 7 N1 -0.6457 1.3757 -0.6969 N.am 1 ****1 -0.2340 8 C7 0.5372 0.8882 -0.1319 C.2 1 ****1 0.2619 9 C8 0.9497 -0.4829 -0.6678 C.3 1 ****1 0.1661 10 O1 -0.0974 -1.4098 -0.9128 O.3 1 ****1 -0.4809 11 O2 1.2359 1.4808 0.6908 O.2 1 ****1 -0.2712 12 C9 -1.2345 2.5873 -0.2039 C.ar 1 ****1 0.0416 13 C10 -2.5416 2.5876 0.3131 C.ar 1 ****1 -0.0392 14 C11 -3.1022 3.7465 0.8716 C.ar 1 ****1 -0.0479 15 C12 -2.4022 4.9553 0.8536 C.ar 1 ****1 0.0370 16 C13 -1.0855 4.9570 0.3708 C.ar 1 ****1 -0.0479 17 C14 -0.5020 3.7799 -0.1372 C.ar 1 ****1 -0.0392 18 C15 -2.9865 6.2180 1.4137 C.2 1 ****1 0.2466 19 O3 -2.2310 6.9689 2.0298 O.2 1 ****1 -0.2700 20 C16 -4.4329 0.7430 -3.9748 C.3 1 ****1 -0.0126 21 C17 -5.7331 0.1374 -3.4019 C.3 1 ****1 -0.0560 22 C18 -4.5645 2.2808 -3.8771 C.3 1 ****1 -0.0560 23 C19 -4.3381 0.3857 -5.4718 C.3 1 ****1 -0.0560 24 N2 -4.3605 6.5175 1.2289 N.am 1 ****1 -0.2975 25 C20 -4.7977 7.8009 1.7965 C.3 1 ****1 0.0157 26 C21 -6.3177 7.9775 1.8390 C.3 1 ****1 -0.0242 27 C22 -6.9866 7.6419 0.5060 C.3 1 ****1 0.0593 28 C23 -6.5603 6.2323 0.0915 C.3 1 ****1 -0.0242 29 C24 -5.0419 6.1029 0.0011 C.3 1 ****1 0.0157 30 C25 -6.6814 8.6453 -0.6082 C.2 1 ****1 0.3100 31 O4 -7.1177 9.8931 -0.2659 O.3 1 ****1 -0.4677 32 O5 -6.1740 8.3641 -1.6758 O.2 1 ****1 -0.2505 33 C26 -6.8819 10.8730 -1.2842 C.3 1 ****1 0.0817 34 H -3.5387 -1.8330 -3.7097 H 1 ****1 0.0622 35 H -2.5440 2.0537 -2.4655 H 1 ****1 0.0640 36 H -1.6943 -2.7060 -2.4064 H 1 ****1 0.0655 37 H 1.6138 -0.9242 0.0456 H 1 ****1 0.0795 38 H 1.3878 -0.2920 -1.6252 H 1 ****1 0.0795 39 H -3.0991 1.7198 0.2814 H 1 ****1 0.0636 40 H -4.0404 3.7055 1.2996 H 1 ****1 0.0626 41 H -0.5374 5.8313 0.3879 H 1 ****1 0.0626 42 H 0.4767 3.7960 -0.4641 H 1 ****1 0.0636 43 H -5.8110 0.3784 -2.3623 H 1 ****1 0.0238 44 H -5.7140 -0.9258 -3.5210 H 1 ****1 0.0238 45 H -6.5750 0.5399 -3.9254 H 1 ****1 0.0238 46 H -4.6332 2.5682 -2.8487 H 1 ****1 0.0238 47 H -5.4457 2.5969 -4.3954 H 1 ****1 0.0238 48 H -3.7060 2.7411 -4.3196 H 1 ****1 0.0238 49 H -4.2455 -0.6748 -5.5802 H 1 ****1 0.0238 50 H -3.4816 0.8640 -5.8992 H 1 ****1 0.0238 51 H -5.2213 0.7198 -5.9749 H 1 ****1 0.0238 52 H -4.3838 8.5895 1.2035 H 1 ****1 0.0465 53 H -4.4549 7.8240 2.8099 H 1 ****1 0.0465 54 H -6.5376 8.9951 2.0860 H 1 ****1 0.0288 55 H -6.7019 7.3009 2.5735 H 1 ****1 0.0288 56 H -8.0451 7.6951 0.6528 H 1 ****1 0.0414 57 H -6.9845 6.0094 -0.8651 H 1 ****1 0.0288 58 H -6.9088 5.5471 0.8358 H 1 ****1 0.0288 59 H -4.6946 6.7144 -0.8053 H 1 ****1 0.0465 60 H -4.8167 5.0690 -0.1576 H 1 ****1 0.0465 61 H -7.2451 11.8241 -0.9550 H 1 ****1 0.0661 62 H -7.3926 10.5867 -2.1798 H 1 ****1 0.0661 63 H -5.8318 10.9400 -1.4784 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 27 30 1 32 28 29 1 33 29 24 1 34 30 31 1 35 30 32 2 36 31 33 1 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 9 38 1 42 13 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 28 57 1 61 28 58 1 62 29 59 1 63 29 60 1 64 33 61 1 65 33 62 1 66 33 63 1 @MOLECULE DC-LH-0001076 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4845 -0.9609 -0.2367 C.ar 1 ****1 -0.0545 2 C2 2.5675 0.3165 0.3447 C.ar 1 ****1 -0.0400 3 C3 1.3539 0.9826 0.6092 C.ar 1 ****1 -0.0327 4 C4 0.1113 0.4396 0.2384 C.ar 1 ****1 0.0832 5 C5 0.0765 -0.8705 -0.2503 C.ar 1 ****1 0.1428 6 C6 1.2544 -1.5612 -0.5042 C.ar 1 ****1 -0.0178 7 N1 -1.1042 1.1837 0.3348 N.am 1 ****1 -0.2340 8 C7 -2.3262 0.5047 0.1955 C.2 1 ****1 0.2619 9 C8 -2.1757 -1.0190 0.1805 C.3 1 ****1 0.1661 10 O1 -1.0824 -1.5230 -0.5683 O.3 1 ****1 -0.4809 11 O2 -3.4356 1.0316 0.1260 O.2 1 ****1 -0.2712 12 C9 -1.0651 2.6164 0.2471 C.ar 1 ****1 0.0416 13 C10 -0.2951 3.2689 -0.7370 C.ar 1 ****1 -0.0392 14 C11 -0.3788 4.6597 -0.9229 C.ar 1 ****1 -0.0479 15 C12 -1.2275 5.4317 -0.1271 C.ar 1 ****1 0.0370 16 C13 -1.8796 4.8036 0.9506 C.ar 1 ****1 -0.0479 17 C14 -1.8406 3.4088 1.1009 C.ar 1 ****1 -0.0392 18 C15 -1.4267 6.8837 -0.4199 C.2 1 ****1 0.2470 19 O3 -0.4416 7.5623 -0.7623 O.2 1 ****1 -0.2700 20 C16 3.9246 1.0112 0.5659 C.3 1 ****1 -0.0126 21 C17 3.9454 1.9242 1.8123 C.3 1 ****1 -0.0560 22 C18 5.0850 0.0039 0.7345 C.3 1 ****1 -0.0560 23 C19 4.2155 1.8910 -0.6679 C.3 1 ****1 -0.0560 24 N2 -2.7217 7.4308 -0.3114 N.am 1 ****1 -0.2874 25 C20 -2.9139 8.8636 -0.5951 C.3 1 ****1 0.0552 26 C21 -4.1705 9.4487 0.0920 C.3 1 ****1 -0.0174 27 N3 -5.3944 8.6442 -0.1029 N.4 1 ****1 0.2292 28 C22 -5.1225 7.2589 0.3158 C.3 1 ****1 -0.0174 29 C23 -3.9588 6.6393 -0.4721 C.3 1 ****1 0.0552 30 H 3.3536 -1.4658 -0.4709 H 1 ****1 0.0622 31 H 1.3782 1.8959 1.0892 H 1 ****1 0.0640 32 H 1.2194 -2.5176 -0.8903 H 1 ****1 0.0655 33 H -3.0731 -1.4337 -0.2289 H 1 ****1 0.0795 34 H -1.9889 -1.3029 1.1951 H 1 ****1 0.0795 35 H 0.3415 2.7155 -1.3316 H 1 ****1 0.0636 36 H 0.1915 5.1138 -1.6534 H 1 ****1 0.0626 37 H -2.3929 5.3761 1.6390 H 1 ****1 0.0626 38 H -2.3909 2.9617 1.8508 H 1 ****1 0.0636 39 H 3.7461 1.3396 2.6860 H 1 ****1 0.0238 40 H 3.1967 2.6820 1.7118 H 1 ****1 0.0238 41 H 4.9077 2.3833 1.9022 H 1 ****1 0.0238 42 H 4.8989 -0.6152 1.5871 H 1 ****1 0.0238 43 H 6.0024 0.5366 0.8739 H 1 ****1 0.0238 44 H 5.1569 -0.6071 -0.1410 H 1 ****1 0.0238 45 H 3.4206 2.5951 -0.7992 H 1 ****1 0.0238 46 H 4.2910 1.2721 -1.5374 H 1 ****1 0.0238 47 H 5.1365 2.4158 -0.5225 H 1 ****1 0.0238 48 H -3.0117 8.9924 -1.6528 H 1 ****1 0.0517 49 H -2.0635 9.3851 -0.2081 H 1 ****1 0.0517 50 H -4.3451 10.4273 -0.3040 H 1 ****1 0.0829 51 H -3.9714 9.4578 1.1432 H 1 ****1 0.0829 52 H -5.6613 8.6589 -1.0873 H 1 ****1 0.2015 53 H -6.1564 9.0316 0.4537 H 1 ****1 0.2015 54 H -6.0014 6.6703 0.1546 H 1 ****1 0.0829 55 H -4.8514 7.2730 1.3508 H 1 ****1 0.0829 56 H -4.2189 6.6053 -1.5094 H 1 ****1 0.0517 57 H -3.7814 5.6540 -0.0944 H 1 ****1 0.0517 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 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0.8761 C.ar 1 ****1 0.0370 16 C13 -0.6611 4.8443 0.6239 C.ar 1 ****1 -0.0479 17 C14 -0.4300 3.5173 0.2560 C.ar 1 ****1 -0.0392 18 C15 -2.1253 6.6831 1.4130 C.2 1 ****1 0.2470 19 O3 -1.1815 7.1494 2.0377 O.2 1 ****1 -0.2700 20 C16 1.1176 0.6110 4.2257 C.3 1 ****1 -0.0126 21 C17 2.3983 1.4628 4.1414 C.3 1 ****1 -0.0560 22 C18 0.0053 1.4685 4.8773 C.3 1 ****1 -0.0560 23 C19 1.3739 -0.5670 5.1952 C.3 1 ****1 -0.0560 24 N2 -3.3257 7.3935 1.2466 N.am 1 ****1 -0.2874 25 C20 -3.3562 8.7185 1.8823 C.3 1 ****1 0.0552 26 C21 -4.7781 9.2924 2.0326 C.3 1 ****1 -0.0159 27 N3 -5.6125 9.2272 0.8145 N.4 1 ****1 0.2353 28 C22 -5.5926 7.8437 0.3011 C.3 1 ****1 -0.0159 29 C23 -4.1799 7.2788 0.0547 C.3 1 ****1 0.0552 30 C24 -5.1628 10.1793 -0.2008 C.3 1 ****1 -0.0430 31 H 1.9014 -1.6340 2.8401 H 1 ****1 0.0622 32 H -0.4336 1.8096 2.3093 H 1 ****1 0.0640 33 H 1.2301 -2.4146 0.6531 H 1 ****1 0.0655 34 H -1.6384 -1.0401 -2.5048 H 1 ****1 0.0795 35 H -2.3145 -1.2898 -0.8419 H 1 ****1 0.0795 36 H -3.6087 2.4671 0.1253 H 1 ****1 0.0636 37 H -3.9879 4.7056 0.9791 H 1 ****1 0.0626 38 H 0.1339 5.4965 0.7111 H 1 ****1 0.0626 39 H 0.5350 3.1889 0.0947 H 1 ****1 0.0636 40 H 2.2377 2.2833 3.4737 H 1 ****1 0.0238 41 H 3.2043 0.8600 3.7783 H 1 ****1 0.0238 42 H 2.6426 1.8368 5.1137 H 1 ****1 0.0238 43 H -0.2160 2.3044 4.2471 H 1 ****1 0.0238 44 H 0.3385 1.8196 5.8315 H 1 ****1 0.0238 45 H -0.8754 0.8740 5.0036 H 1 ****1 0.0238 46 H 2.1391 -1.1986 4.7946 H 1 ****1 0.0238 47 H 0.4730 -1.1314 5.3168 H 1 ****1 0.0238 48 H 1.6869 -0.1858 6.1447 H 1 ****1 0.0238 49 H -2.7790 9.3940 1.2861 H 1 ****1 0.0517 50 H -2.9554 8.6053 2.8679 H 1 ****1 0.0517 51 H -4.6923 10.3193 2.3210 H 1 ****1 0.0830 52 H -5.2693 8.6842 2.7632 H 1 ****1 0.0830 53 H -6.5698 9.4891 1.0500 H 1 ****1 0.2032 54 H -6.1282 7.8222 -0.6249 H 1 ****1 0.0830 55 H -6.0405 7.2306 1.0550 H 1 ****1 0.0830 56 H -3.7264 7.8205 -0.7489 H 1 ****1 0.0517 57 H -4.2760 6.2403 -0.1847 H 1 ****1 0.0517 58 H -4.1575 9.9488 -0.4855 H 1 ****1 0.0778 59 H -5.2019 11.1713 0.1984 H 1 ****1 0.0778 60 H -5.8001 10.1144 -1.0578 H 1 ****1 0.0778 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 28 1 31 27 30 1 32 28 29 1 33 29 24 1 34 1 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 9 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 21 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 30 58 1 62 30 59 1 63 30 60 1 @MOLECULE DC-LH-0001078 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7080 -1.4402 -0.4240 C.ar 1 ****1 -0.0545 2 C2 2.9351 -0.1908 0.1715 C.ar 1 ****1 -0.0400 3 C3 1.7965 0.5715 0.5273 C.ar 1 ****1 -0.0327 4 C4 0.4789 0.1467 0.2427 C.ar 1 ****1 0.0832 5 C5 0.3157 -1.1184 -0.3347 C.ar 1 ****1 0.1428 6 C6 1.4165 -1.9002 -0.6709 C.ar 1 ****1 -0.0178 7 N1 -0.6868 0.9323 0.5287 N.am 1 ****1 -0.2340 8 C7 -1.9584 0.3666 0.3771 C.2 1 ****1 0.2619 9 C8 -1.9480 -1.1354 0.1241 C.3 1 ****1 0.1661 10 O1 -0.8964 -1.6611 -0.6575 O.3 1 ****1 -0.4809 11 O2 -3.0266 0.9731 0.4799 O.2 1 ****1 -0.2712 12 C9 -0.5676 2.3224 0.8376 C.ar 1 ****1 0.0416 13 C10 -1.2737 2.8814 1.9165 C.ar 1 ****1 -0.0392 14 C11 -1.1928 4.2553 2.2062 C.ar 1 ****1 -0.0479 15 C12 -0.4256 5.0956 1.3926 C.ar 1 ****1 0.0368 16 C13 0.2630 4.5452 0.3039 C.ar 1 ****1 -0.0479 17 C14 0.1929 3.1759 0.0285 C.ar 1 ****1 -0.0392 18 C15 -0.3670 6.5735 1.5699 C.2 1 ****1 0.2445 19 O3 -0.1387 7.2848 0.5956 O.2 1 ****1 -0.2702 20 C16 4.3619 0.3420 0.4199 C.3 1 ****1 -0.0126 21 C17 5.4630 -0.6111 -0.1048 C.3 1 ****1 -0.0560 22 C18 4.5748 1.6963 -0.2931 C.3 1 ****1 -0.0560 23 C19 4.5961 0.5433 1.9303 C.3 1 ****1 -0.0560 24 N2 -0.5377 7.0858 2.8323 N.am 1 ****1 -0.3008 25 C20 0.0864 8.9098 4.4604 C.2 1 ****1 0.3242 26 C21 -0.4214 8.5240 3.0694 C.3 1 ****1 0.1093 27 O4 0.2934 7.7926 5.2291 O.3 1 ****1 -0.4668 28 O5 0.2951 10.0569 4.8182 O.2 1 ****1 -0.2491 29 C22 0.9452 8.0587 6.4719 C.3 1 ****1 0.0817 30 H 3.5136 -2.0304 -0.6843 H 1 ****1 0.0622 31 H 1.9338 1.4717 1.0130 H 1 ****1 0.0640 32 H 1.2755 -2.8256 -1.1054 H 1 ****1 0.0655 33 H -2.8659 -1.3833 -0.3666 H 1 ****1 0.0795 34 H -1.8110 -1.5720 1.0913 H 1 ****1 0.0795 35 H -1.8621 2.2728 2.5068 H 1 ****1 0.0636 36 H -1.6988 4.6429 3.0178 H 1 ****1 0.0626 37 H 0.8295 5.1583 -0.3029 H 1 ****1 0.0626 38 H 0.7067 2.7904 -0.7792 H 1 ****1 0.0636 39 H 5.3264 -0.7705 -1.1540 H 1 ****1 0.0238 40 H 5.3991 -1.5472 0.4095 H 1 ****1 0.0238 41 H 6.4245 -0.1744 0.0675 H 1 ****1 0.0238 42 H 4.4159 1.5748 -1.3442 H 1 ****1 0.0238 43 H 5.5742 2.0370 -0.1204 H 1 ****1 0.0238 44 H 3.8815 2.4148 0.0918 H 1 ****1 0.0238 45 H 4.4526 -0.3862 2.4405 H 1 ****1 0.0238 46 H 3.9028 1.2669 2.3054 H 1 ****1 0.0238 47 H 5.5955 0.8891 2.0933 H 1 ****1 0.0238 48 H -0.7396 6.4811 3.5825 H 1 ****1 0.1496 49 H 0.2558 8.9264 2.3452 H 1 ****1 0.0577 50 H -1.4116 8.9217 2.9909 H 1 ****1 0.0577 51 H 1.0707 7.1436 7.0120 H 1 ****1 0.0661 52 H 0.3499 8.7349 7.0493 H 1 ****1 0.0661 53 H 1.9033 8.4971 6.2855 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 1 29 25 28 2 30 26 24 1 31 27 29 1 32 1 30 1 33 3 31 1 34 6 32 1 35 9 33 1 36 9 34 1 37 13 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 26 49 1 52 26 50 1 53 29 51 1 54 29 52 1 55 29 53 1 @MOLECULE DC-LH-0001079 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5876 -1.0707 -0.3128 C.ar 1 ****1 -0.0545 2 C2 2.7290 0.2513 0.1373 C.ar 1 ****1 -0.0400 3 C3 1.5443 1.0039 0.2981 C.ar 1 ****1 -0.0327 4 C4 0.2654 0.4706 0.0218 C.ar 1 ****1 0.0832 5 C5 0.1819 -0.8638 -0.3836 C.ar 1 ****1 0.1428 6 C6 1.3319 -1.6210 -0.5716 C.ar 1 ****1 -0.0178 7 N1 -0.9434 1.2121 0.1805 N.am 1 ****1 -0.2340 8 C7 -2.1792 0.5631 0.1562 C.2 1 ****1 0.2619 9 C8 -2.0868 -0.9515 0.0493 C.3 1 ****1 0.1661 10 O1 -0.9953 -1.5003 -0.6619 O.3 1 ****1 -0.4809 11 O2 -3.2767 1.1147 0.2615 O.2 1 ****1 -0.2712 12 C9 -0.8943 2.6210 0.3364 C.ar 1 ****1 0.0416 13 C10 -1.5542 3.2261 1.4099 C.ar 1 ****1 -0.0392 14 C11 -1.5399 4.6147 1.5650 C.ar 1 ****1 -0.0479 15 C12 -0.8824 5.4251 0.6264 C.ar 1 ****1 0.0368 16 C13 -0.2369 4.8148 -0.4590 C.ar 1 ****1 -0.0479 17 C14 -0.2403 3.4263 -0.6048 C.ar 1 ****1 -0.0392 18 C15 -0.8842 6.9222 0.6906 C.2 1 ****1 0.2441 19 O3 -0.3019 7.5672 -0.1641 O.2 1 ****1 -0.2702 20 C16 4.1067 0.8689 0.4550 C.3 1 ****1 -0.0126 21 C17 5.2725 -0.1192 0.2188 C.3 1 ****1 -0.0560 22 C18 4.3674 2.1050 -0.4332 C.3 1 ****1 -0.0560 23 C19 4.1741 1.3128 1.9328 C.3 1 ****1 -0.0560 24 N2 -1.5677 7.5100 1.7286 N.am 1 ****1 -0.3092 25 C20 -2.8850 9.3648 2.6414 C.3 1 ****1 0.0628 26 C21 -1.6224 8.9456 1.8922 C.3 1 ****1 0.0353 27 O4 -2.8927 8.7576 3.9409 O.3 1 ****1 -0.3814 28 C22 -4.0392 9.1533 4.6856 C.3 1 ****1 0.0365 29 H 3.4308 -1.6482 -0.4555 H 1 ****1 0.0622 30 H 1.6156 1.9787 0.6294 H 1 ****1 0.0640 31 H 1.2567 -2.5951 -0.9042 H 1 ****1 0.0655 32 H -2.9817 -1.2921 -0.4284 H 1 ****1 0.0795 33 H -1.9437 -1.2828 1.0566 H 1 ****1 0.0795 34 H -2.0574 2.6410 2.0952 H 1 ****1 0.0636 35 H -2.0148 5.0463 2.3732 H 1 ****1 0.0626 36 H 0.2466 5.3994 -1.1586 H 1 ****1 0.0626 37 H 0.2403 2.9921 -1.4082 H 1 ****1 0.0636 38 H 5.2589 -0.4503 -0.7986 H 1 ****1 0.0238 39 H 5.1635 -0.9616 0.8695 H 1 ****1 0.0238 40 H 6.2019 0.3705 0.4220 H 1 ****1 0.0238 41 H 4.3252 1.8191 -1.4635 H 1 ****1 0.0238 42 H 5.3354 2.5044 -0.2133 H 1 ****1 0.0238 43 H 3.6224 2.8478 -0.2383 H 1 ****1 0.0238 44 H 3.9958 0.4696 2.5669 H 1 ****1 0.0238 45 H 3.4301 2.0598 2.1151 H 1 ****1 0.0238 46 H 5.1431 1.7164 2.1401 H 1 ****1 0.0238 47 H -2.0336 6.9368 2.3794 H 1 ****1 0.1491 48 H -3.7472 9.0463 2.0937 H 1 ****1 0.0575 49 H -2.9018 10.4297 2.7448 H 1 ****1 0.0575 50 H -0.7647 9.2674 2.4451 H 1 ****1 0.0485 51 H -1.6358 9.3984 0.9228 H 1 ****1 0.0485 52 H -4.0181 8.6862 5.6480 H 1 ****1 0.0523 53 H -4.9242 8.8546 4.1635 H 1 ****1 0.0523 54 H -4.0374 10.2166 4.8051 H 1 ****1 0.0523 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 1 29 26 24 1 30 27 28 1 31 1 29 1 32 3 30 1 33 6 31 1 34 9 32 1 35 9 33 1 36 13 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 28 52 1 55 28 53 1 56 28 54 1 @MOLECULE DC-LH-0001080 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5094 -0.8469 -0.3189 C.ar 1 ****1 -0.0545 2 C2 2.6222 0.4905 0.0896 C.ar 1 ****1 -0.0400 3 C3 1.4270 1.2357 0.1871 C.ar 1 ****1 -0.0327 4 C4 0.1628 0.6738 -0.0866 C.ar 1 ****1 0.0832 5 C5 0.0989 -0.6808 -0.4167 C.ar 1 ****1 0.1428 6 C6 1.2627 -1.4262 -0.5694 C.ar 1 ****1 -0.0178 7 N1 -1.0527 1.4121 0.0077 N.am 1 ****1 -0.2340 8 C7 -2.2780 0.7475 0.0579 C.2 1 ****1 0.2619 9 C8 -2.1542 -0.7697 0.0757 C.3 1 ****1 0.1661 10 O1 -1.0771 -1.3407 -0.6471 O.3 1 ****1 -0.4809 11 O2 -3.3813 1.2907 0.1378 O.2 1 ****1 -0.2712 12 C9 -1.0093 2.8279 0.0270 C.ar 1 ****1 0.0416 13 C10 -1.6353 3.5268 1.0603 C.ar 1 ****1 -0.0392 14 C11 -1.5677 4.9199 1.1129 C.ar 1 ****1 -0.0479 15 C12 -0.8937 5.6391 0.1148 C.ar 1 ****1 0.0368 16 C13 -0.3080 4.9370 -0.9481 C.ar 1 ****1 -0.0479 17 C14 -0.3610 3.5413 -0.9902 C.ar 1 ****1 -0.0392 18 C15 -0.7667 7.1290 0.1346 C.2 1 ****1 0.2443 19 O3 -0.1711 7.7100 -0.7724 O.2 1 ****1 -0.2702 20 C16 3.9748 1.1408 0.4412 C.3 1 ****1 -0.0126 21 C17 3.9554 1.6332 1.9059 C.3 1 ****1 -0.0560 22 C18 5.1742 0.1759 0.3031 C.3 1 ****1 -0.0560 23 C19 4.2453 2.3447 -0.4863 C.3 1 ****1 -0.0560 24 N2 -1.3276 7.7927 1.1987 N.am 1 ****1 -0.3072 25 C20 -2.3991 9.7504 2.1196 C.ar 1 ****1 -0.0120 26 C21 -1.2060 9.2208 1.3671 C.3 1 ****1 0.0385 27 C22 -3.5183 10.1818 1.3851 C.ar 1 ****1 -0.0557 28 C23 -4.6668 10.6411 2.0315 C.ar 1 ****1 -0.0614 29 C24 -4.7209 10.6644 3.4221 C.ar 1 ****1 -0.0604 30 C25 -3.6276 10.2234 4.1666 C.ar 1 ****1 -0.0431 31 C26 -2.4746 9.7648 3.5213 C.ar 1 ****1 0.0456 32 Cl1 -1.1780 9.1967 4.5120 Cl 1 ****1 -0.0832 33 H 3.3637 -1.4137 -0.4367 H 1 ****1 0.0622 34 H 1.4804 2.2271 0.4687 H 1 ****1 0.0640 35 H 1.2054 -2.4120 -0.8692 H 1 ****1 0.0655 36 H -3.0606 -1.1713 -0.3269 H 1 ****1 0.0795 37 H -1.9623 -1.0185 1.0985 H 1 ****1 0.0795 38 H -2.1512 3.0103 1.7898 H 1 ****1 0.0636 39 H -2.0173 5.4250 1.8925 H 1 ****1 0.0626 40 H 0.1657 5.4547 -1.7049 H 1 ****1 0.0626 41 H 0.0791 3.0337 -1.7736 H 1 ****1 0.0636 42 H 3.7685 0.8056 2.5579 H 1 ****1 0.0238 43 H 3.1831 2.3638 2.0264 H 1 ****1 0.0238 44 H 4.9014 2.0710 2.1475 H 1 ****1 0.0238 45 H 5.0222 -0.6748 0.9341 H 1 ****1 0.0238 46 H 6.0725 0.6796 0.5937 H 1 ****1 0.0238 47 H 5.2585 -0.1451 -0.7142 H 1 ****1 0.0238 48 H 3.4328 3.0376 -0.4175 H 1 ****1 0.0238 49 H 4.3383 2.0032 -1.4961 H 1 ****1 0.0238 50 H 5.1523 2.8279 -0.1882 H 1 ****1 0.0238 51 H -1.8299 7.2762 1.8696 H 1 ****1 0.1493 52 H -0.3142 9.4389 1.9167 H 1 ****1 0.0512 53 H -1.1601 9.6870 0.4051 H 1 ****1 0.0512 54 H -3.4899 10.1584 0.3538 H 1 ****1 0.0621 55 H -5.4761 10.9635 1.4783 H 1 ****1 0.0618 56 H -5.5683 11.0073 3.9011 H 1 ****1 0.0618 57 H -3.6694 10.2353 5.1977 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 25 ar 35 31 32 1 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 30 57 1 @MOLECULE DC-LH-0001081 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8762 -1.6114 -0.1921 C.ar 1 ****1 -0.0545 2 C2 2.9964 -0.2636 0.1792 C.ar 1 ****1 -0.0400 3 C3 1.8259 0.5272 0.1254 C.ar 1 ****1 -0.0327 4 C4 0.5731 -0.0025 -0.2499 C.ar 1 ****1 0.0832 5 C5 0.4950 -1.3711 -0.5204 C.ar 1 ****1 0.1428 6 C6 1.6401 -2.1597 -0.5357 C.ar 1 ****1 -0.0178 7 N1 -0.6185 0.7863 -0.3300 N.am 1 ****1 -0.2340 8 C7 -1.8634 0.1502 -0.3996 C.2 1 ****1 0.2619 9 C8 -1.7935 -1.3665 -0.2581 C.3 1 ****1 0.1661 10 O1 -0.6719 -2.0100 -0.8356 O.3 1 ****1 -0.4809 11 O2 -2.9516 0.7143 -0.5267 O.2 1 ****1 -0.2712 12 C9 -0.5243 2.1999 -0.5120 C.ar 1 ****1 0.0416 13 C10 -1.3533 3.0807 0.1963 C.ar 1 ****1 -0.0392 14 C11 -1.2622 4.4688 -0.0015 C.ar 1 ****1 -0.0479 15 C12 -0.3585 4.9989 -0.9333 C.ar 1 ****1 0.0368 16 C13 0.4347 4.1162 -1.6797 C.ar 1 ****1 -0.0479 17 C14 0.3580 2.7373 -1.4612 C.ar 1 ****1 -0.0392 18 C15 -0.2683 6.4901 -1.1299 C.2 1 ****1 0.2443 19 O3 -1.2191 7.2114 -0.8879 O.2 1 ****1 -0.2702 20 C16 4.3347 0.3460 0.6420 C.3 1 ****1 -0.0126 21 C17 4.7517 1.4934 -0.3018 C.3 1 ****1 -0.0560 22 C18 4.1965 0.9098 2.0737 C.3 1 ****1 -0.0560 23 C19 5.4918 -0.6795 0.6729 C.3 1 ****1 -0.0560 24 N2 0.9590 6.9508 -1.5869 N.am 1 ****1 -0.3072 25 C20 2.6390 8.6062 -2.2448 C.ar 1 ****1 -0.0303 26 C21 1.2104 8.3586 -1.8185 C.3 1 ****1 0.0371 27 C22 3.6376 8.8793 -1.2967 C.ar 1 ****1 -0.0571 28 C23 4.9632 9.0858 -1.6940 C.ar 1 ****1 -0.0615 29 C24 5.3088 9.0172 -3.0419 C.ar 1 ****1 -0.0617 30 C25 4.3289 8.7437 -3.9937 C.ar 1 ****1 -0.0615 31 C26 3.0037 8.5351 -3.5982 C.ar 1 ****1 -0.0571 32 H 3.7179 -2.2083 -0.2113 H 1 ****1 0.0622 33 H 1.8900 1.5279 0.3695 H 1 ****1 0.0640 34 H 1.5755 -3.1545 -0.8024 H 1 ****1 0.0655 35 H -2.6713 -1.7751 -0.7136 H 1 ****1 0.0795 36 H -1.7093 -1.5464 0.7933 H 1 ****1 0.0795 37 H -2.0383 2.7054 0.8708 H 1 ****1 0.0636 38 H -1.8657 5.1038 0.5439 H 1 ****1 0.0626 39 H 1.0795 4.4867 -2.3953 H 1 ****1 0.0626 40 H 0.9613 2.1033 -2.0080 H 1 ****1 0.0636 41 H 3.9693 2.2220 -0.3448 H 1 ****1 0.0238 42 H 4.9293 1.1024 -1.2818 H 1 ****1 0.0238 43 H 5.6457 1.9514 0.0669 H 1 ****1 0.0238 44 H 3.4032 1.6273 2.0994 H 1 ****1 0.0238 45 H 5.1131 1.3810 2.3615 H 1 ****1 0.0238 46 H 3.9776 0.1116 2.7518 H 1 ****1 0.0238 47 H 5.6239 -1.0978 -0.3031 H 1 ****1 0.0238 48 H 5.2583 -1.4599 1.3667 H 1 ****1 0.0238 49 H 6.3938 -0.1905 0.9764 H 1 ****1 0.0238 50 H 1.6793 6.3020 -1.7587 H 1 ****1 0.1493 51 H 0.5532 8.7066 -2.5878 H 1 ****1 0.0512 52 H 1.0388 8.8841 -0.9024 H 1 ****1 0.0512 53 H 3.3913 8.9284 -0.2957 H 1 ****1 0.0621 54 H 5.6867 9.2893 -0.9868 H 1 ****1 0.0618 55 H 6.2869 9.1686 -3.3342 H 1 ****1 0.0618 56 H 4.5816 8.6949 -4.9931 H 1 ****1 0.0618 57 H 2.2859 8.3265 -4.3097 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 25 ar 35 1 32 1 36 3 33 1 37 6 34 1 38 9 35 1 39 9 36 1 40 13 37 1 41 14 38 1 42 16 39 1 43 17 40 1 44 21 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 30 56 1 60 31 57 1 @MOLECULE DC-LH-0001082 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6436 0.0314 0.5473 C.ar 1 ****1 -0.0545 2 C2 2.2064 1.1790 1.2258 C.ar 1 ****1 -0.0400 3 C3 0.9025 1.6402 0.9388 C.ar 1 ****1 -0.0327 4 C4 0.0564 0.9880 0.0192 C.ar 1 ****1 0.0832 5 C5 0.5159 -0.1861 -0.5804 C.ar 1 ****1 0.1428 6 C6 1.8093 -0.6424 -0.3484 C.ar 1 ****1 -0.0178 7 N1 -1.2604 1.4485 -0.2885 N.am 1 ****1 -0.2340 8 C7 -2.1629 0.6018 -0.9317 C.2 1 ****1 0.2619 9 C8 -1.6268 -0.8094 -1.1454 C.3 1 ****1 0.1661 10 O1 -0.2447 -0.9258 -1.4448 O.3 1 ****1 -0.4809 11 O2 -3.3082 0.9032 -1.2694 O.2 1 ****1 -0.2712 12 C9 -1.6084 2.7964 -0.0100 C.ar 1 ****1 0.0416 13 C10 -2.7487 3.1016 0.7409 C.ar 1 ****1 -0.0392 14 C11 -3.0217 4.4288 1.0951 C.ar 1 ****1 -0.0479 15 C12 -2.1856 5.4655 0.6575 C.ar 1 ****1 0.0368 16 C13 -1.0891 5.1661 -0.1596 C.ar 1 ****1 -0.0479 17 C14 -0.8024 3.8406 -0.4855 C.ar 1 ****1 -0.0392 18 C15 -2.4469 6.8590 1.1171 C.2 1 ****1 0.2443 19 O3 -3.0282 7.0581 2.1838 O.2 1 ****1 -0.2702 20 C16 3.0844 1.9233 2.2505 C.3 1 ****1 -0.0126 21 C17 2.4083 1.8996 3.6391 C.3 1 ****1 -0.0560 22 C18 4.4921 1.3075 2.4184 C.3 1 ****1 -0.0560 23 C19 3.2780 3.3912 1.8119 C.3 1 ****1 -0.0560 24 N2 -1.9997 7.8676 0.2974 N.am 1 ****1 -0.3072 25 C20 -1.6358 10.1602 -0.4493 C.ar 1 ****1 -0.0274 26 C21 -2.2023 9.2592 0.6253 C.3 1 ****1 0.0374 27 C22 -2.4720 10.5619 -1.5083 C.ar 1 ****1 -0.0568 28 C23 -1.9954 11.3877 -2.5280 C.ar 1 ****1 -0.0614 29 C24 -0.6734 11.8170 -2.5124 C.ar 1 ****1 -0.0615 30 C25 0.1741 11.4150 -1.4816 C.ar 1 ****1 -0.0585 31 C26 -0.2888 10.5829 -0.4480 C.ar 1 ****1 -0.0458 32 C27 0.6710 10.1772 0.6367 C.3 1 ****1 -0.0394 33 H 3.5991 -0.3215 0.7129 H 1 ****1 0.0622 34 H 0.5568 2.4853 1.4197 H 1 ****1 0.0640 35 H 2.1540 -1.4819 -0.8398 H 1 ****1 0.0655 36 H -2.1723 -1.2444 -1.9566 H 1 ****1 0.0795 37 H -1.7544 -1.3048 -0.2056 H 1 ****1 0.0795 38 H -3.3895 2.3477 1.0343 H 1 ****1 0.0636 39 H -3.8430 4.6448 1.6814 H 1 ****1 0.0626 40 H -0.4926 5.9266 -0.5212 H 1 ****1 0.0626 41 H 0.0115 3.6261 -1.0828 H 1 ****1 0.0636 42 H 2.2701 0.8855 3.9512 H 1 ****1 0.0238 43 H 1.4579 2.3876 3.5814 H 1 ****1 0.0238 44 H 3.0286 2.4091 4.3466 H 1 ****1 0.0238 45 H 4.4005 0.2859 2.7231 H 1 ****1 0.0238 46 H 5.0343 1.8542 3.1614 H 1 ****1 0.0238 47 H 5.0161 1.3561 1.4867 H 1 ****1 0.0238 48 H 2.3220 3.8545 1.6846 H 1 ****1 0.0238 49 H 3.8140 3.4191 0.8863 H 1 ****1 0.0238 50 H 3.8323 3.9172 2.5610 H 1 ****1 0.0238 51 H -1.5287 7.6351 -0.5353 H 1 ****1 0.1493 52 H -3.2514 9.4465 0.7210 H 1 ****1 0.0512 53 H -1.6972 9.4685 1.5451 H 1 ****1 0.0512 54 H -3.4525 10.2409 -1.5311 H 1 ****1 0.0621 55 H -2.6241 11.6793 -3.2928 H 1 ****1 0.0618 56 H -0.3202 12.4318 -3.2622 H 1 ****1 0.0618 57 H 1.1559 11.7331 -1.4772 H 1 ****1 0.0620 58 H 1.6316 10.6064 0.4418 H 1 ****1 0.0278 59 H 0.7546 9.1107 0.6583 H 1 ****1 0.0278 60 H 0.3095 10.5259 1.5815 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 25 ar 35 31 32 1 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 30 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @MOLECULE DC-LH-0001083 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5813 -0.9752 -0.3415 C.ar 1 ****1 -0.0545 2 C2 2.7461 0.3549 0.0765 C.ar 1 ****1 -0.0400 3 C3 1.5822 1.1474 0.1501 C.ar 1 ****1 -0.0327 4 C4 0.3013 0.6413 -0.1633 C.ar 1 ****1 0.0832 5 C5 0.1826 -0.7116 -0.4830 C.ar 1 ****1 0.1428 6 C6 1.3162 -1.5045 -0.6117 C.ar 1 ****1 -0.0178 7 N1 -0.8783 1.4435 -0.1319 N.am 1 ****1 -0.2340 8 C7 -2.1368 0.8376 -0.1302 C.2 1 ****1 0.2619 9 C8 -2.0839 -0.6827 -0.0520 C.3 1 ****1 0.1661 10 O1 -1.0160 -1.3221 -0.7309 O.3 1 ****1 -0.4809 11 O2 -3.2171 1.4298 -0.1384 O.2 1 ****1 -0.2712 12 C9 -0.7609 2.8564 -0.2139 C.ar 1 ****1 0.0416 13 C10 -1.4688 3.6766 0.6704 C.ar 1 ****1 -0.0392 14 C11 -1.3282 5.0662 0.6131 C.ar 1 ****1 -0.0479 15 C12 -0.4896 5.6518 -0.3461 C.ar 1 ****1 0.0368 16 C13 0.1839 4.8335 -1.2625 C.ar 1 ****1 -0.0479 17 C14 0.0463 3.4494 -1.1981 C.ar 1 ****1 -0.0392 18 C15 -0.2866 7.1241 -0.4326 C.2 1 ****1 0.2443 19 O3 0.0589 7.6381 -1.4966 O.2 1 ****1 -0.2702 20 C16 4.1205 0.9414 0.4590 C.3 1 ****1 -0.0126 21 C17 5.2653 -0.0889 0.3316 C.3 1 ****1 -0.0560 22 C18 4.4772 2.1415 -0.4452 C.3 1 ****1 -0.0560 23 C19 4.1083 1.4284 1.9258 C.3 1 ****1 -0.0560 24 N2 -0.4488 7.8260 0.7299 N.am 1 ****1 -0.3071 25 C20 -1.4367 10.0571 0.5129 C.ar 1 ****1 0.0048 26 C21 -0.2092 9.2473 0.8156 C.3 1 ****1 0.0399 27 C22 -1.7398 10.4529 -0.7980 C.ar 1 ****1 -0.0543 28 C23 -2.8669 11.2376 -1.0589 C.ar 1 ****1 -0.0613 29 C24 -3.7048 11.6308 -0.0152 C.ar 1 ****1 -0.0590 30 C25 -3.4229 11.2275 1.2885 C.ar 1 ****1 -0.0261 31 C26 -2.3023 10.4400 1.5397 C.ar 1 ****1 0.1281 32 F1 -2.0515 10.0574 2.8006 F 1 ****1 -0.2051 33 H 3.4132 -1.5758 -0.4519 H 1 ****1 0.0622 34 H 1.6693 2.1329 0.4436 H 1 ****1 0.0640 35 H 1.2238 -2.4888 -0.9080 H 1 ****1 0.0655 36 H -2.9984 -1.0596 -0.4600 H 1 ****1 0.0795 37 H -1.9293 -0.9040 0.9834 H 1 ****1 0.0795 38 H -2.0989 3.2533 1.3697 H 1 ****1 0.0636 39 H -1.8434 5.6631 1.2789 H 1 ****1 0.0626 40 H 0.7837 5.2578 -1.9872 H 1 ****1 0.0626 41 H 0.5421 2.8541 -1.8799 H 1 ****1 0.0636 42 H 5.3079 -0.4523 -0.6739 H 1 ****1 0.0238 43 H 5.0857 -0.9059 0.9988 H 1 ****1 0.0238 44 H 6.1950 0.3781 0.5818 H 1 ****1 0.0238 45 H 4.4913 1.8260 -1.4676 H 1 ****1 0.0238 46 H 5.4417 2.5177 -0.1747 H 1 ****1 0.0238 47 H 3.7457 2.9123 -0.3199 H 1 ****1 0.0238 48 H 3.8628 0.6109 2.5710 H 1 ****1 0.0238 49 H 3.3788 2.2031 2.0383 H 1 ****1 0.0238 50 H 5.0748 1.8084 2.1835 H 1 ****1 0.0238 51 H -0.7397 7.3445 1.5379 H 1 ****1 0.1493 52 H 0.1198 9.4805 1.8067 H 1 ****1 0.0513 53 H 0.5325 9.4963 0.0857 H 1 ****1 0.0513 54 H -1.1264 10.1627 -1.5755 H 1 ****1 0.0622 55 H -3.0796 11.5269 -2.0264 H 1 ****1 0.0618 56 H -4.5309 12.2186 -0.2080 H 1 ****1 0.0618 57 H -4.0417 11.5110 2.0642 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 25 ar 35 31 32 1 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 30 57 1 @MOLECULE DC-LH-0001084 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.9756 -1.2004 -1.9358 C.ar 1 ****1 -0.0545 2 C2 -4.0514 0.1338 -2.3704 C.ar 1 ****1 -0.0400 3 C3 -3.1360 1.0479 -1.8019 C.ar 1 ****1 -0.0327 4 C4 -2.1602 0.6425 -0.8657 C.ar 1 ****1 0.0832 5 C5 -2.0732 -0.7122 -0.5375 C.ar 1 ****1 0.1428 6 C6 -3.0004 -1.6193 -1.0303 C.ar 1 ****1 -0.0178 7 N1 -1.2299 1.5477 -0.2758 N.am 1 ****1 -0.2340 8 C7 -0.0869 1.0524 0.3643 C.2 1 ****1 0.2619 9 C8 0.0673 -0.4579 0.2679 C.3 1 ****1 0.1661 10 O1 -1.1273 -1.2185 0.3103 O.3 1 ****1 -0.4809 11 O2 0.7668 1.7299 0.9397 O.2 1 ****1 -0.2712 12 C9 -1.5884 2.9131 -0.0933 C.ar 1 ****1 0.0416 13 C10 -2.8463 3.2572 0.4256 C.ar 1 ****1 -0.0392 14 C11 -3.1309 4.5817 0.7768 C.ar 1 ****1 -0.0479 15 C12 -2.1603 5.5775 0.6088 C.ar 1 ****1 0.0368 16 C13 -0.9262 5.2459 0.0452 C.ar 1 ****1 -0.0479 17 C14 -0.6380 3.9215 -0.2889 C.ar 1 ****1 -0.0392 18 C15 -2.4788 6.9658 1.0617 C.2 1 ****1 0.2443 19 O3 -3.6355 7.3441 1.1392 O.2 1 ****1 -0.2702 20 C16 -5.0667 0.5867 -3.4401 C.3 1 ****1 -0.0126 21 C17 -5.9906 1.6928 -2.8895 C.3 1 ****1 -0.0560 22 C18 -4.3223 1.1413 -4.6751 C.3 1 ****1 -0.0560 23 C19 -5.9750 -0.5649 -3.9321 C.3 1 ****1 -0.0560 24 N2 -1.3905 7.7514 1.4066 N.am 1 ****1 -0.3072 25 C20 -0.2592 9.7558 2.2135 C.ar 1 ****1 -0.0301 26 C21 -1.5768 9.0982 1.8867 C.3 1 ****1 0.0371 27 C22 0.4341 10.4609 1.2209 C.ar 1 ****1 -0.0571 28 C23 1.6517 11.0786 1.5069 C.ar 1 ****1 -0.0612 29 C24 2.1989 10.9898 2.7861 C.ar 1 ****1 -0.0588 30 C25 1.5303 10.2848 3.7929 C.ar 1 ****1 -0.0501 31 C26 0.3062 9.6621 3.4960 C.ar 1 ****1 -0.0542 32 C27 2.1284 10.1626 5.1648 C.3 1 ****1 -0.0397 33 H -4.6576 -1.8867 -2.2949 H 1 ****1 0.0622 34 H -3.1821 2.0408 -2.0793 H 1 ****1 0.0640 35 H -2.9685 -2.6051 -0.7267 H 1 ****1 0.0655 36 H 0.6837 -0.7746 1.0832 H 1 ****1 0.0795 37 H 0.4846 -0.6392 -0.7006 H 1 ****1 0.0795 38 H -3.5665 2.5284 0.5489 H 1 ****1 0.0636 39 H -4.0576 4.8252 1.1602 H 1 ****1 0.0626 40 H -0.2244 5.9830 -0.1250 H 1 ****1 0.0626 41 H 0.2852 3.6836 -0.6840 H 1 ****1 0.0636 42 H -5.3972 2.5108 -2.5378 H 1 ****1 0.0238 43 H -6.5732 1.3015 -2.0818 H 1 ****1 0.0238 44 H -6.6420 2.0331 -3.6671 H 1 ****1 0.0238 45 H -3.6810 1.9434 -4.3745 H 1 ****1 0.0238 46 H -5.0339 1.5018 -5.3883 H 1 ****1 0.0238 47 H -3.7366 0.3630 -5.1178 H 1 ****1 0.0238 48 H -6.5097 -0.9770 -3.1020 H 1 ****1 0.0238 49 H -5.3730 -1.3266 -4.3821 H 1 ****1 0.0238 50 H -6.6704 -0.1878 -4.6526 H 1 ****1 0.0238 51 H -0.4802 7.3860 1.3230 H 1 ****1 0.1493 52 H -2.0734 9.6710 1.1316 H 1 ****1 0.0512 53 H -2.1628 9.0578 2.7811 H 1 ****1 0.0512 54 H 0.0403 10.5239 0.2691 H 1 ****1 0.0621 55 H 2.1486 11.6026 0.7697 H 1 ****1 0.0618 56 H 3.1014 11.4462 2.9914 H 1 ****1 0.0620 57 H -0.1844 9.1285 4.2305 H 1 ****1 0.0623 58 H 3.0535 10.6991 5.1995 H 1 ****1 0.0278 59 H 2.3059 9.1308 5.3858 H 1 ****1 0.0278 60 H 1.4521 10.5707 5.8864 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 30 32 1 35 31 25 ar 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @MOLECULE DC-LH-0001085 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6046 -0.9116 -0.3562 C.ar 1 ****1 -0.0545 2 C2 2.7405 0.4202 0.0607 C.ar 1 ****1 -0.0400 3 C3 1.5560 1.1816 0.1761 C.ar 1 ****1 -0.0327 4 C4 0.2779 0.6438 -0.0917 C.ar 1 ****1 0.0832 5 C5 0.1953 -0.7041 -0.4475 C.ar 1 ****1 0.1428 6 C6 1.3485 -1.4665 -0.6090 C.ar 1 ****1 -0.0178 7 N1 -0.9277 1.4055 0.0111 N.am 1 ****1 -0.2340 8 C7 -2.1674 0.7695 -0.0508 C.2 1 ****1 0.2619 9 C8 -2.0847 -0.7510 -0.0566 C.3 1 ****1 0.1661 10 O1 -0.9815 -1.3479 -0.7113 O.3 1 ****1 -0.4809 11 O2 -3.2628 1.3402 -0.0609 O.2 1 ****1 -0.2712 12 C9 -0.8657 2.8253 0.0347 C.ar 1 ****1 0.0416 13 C10 -1.5563 3.5499 1.0145 C.ar 1 ****1 -0.0392 14 C11 -1.4853 4.9460 1.0374 C.ar 1 ****1 -0.0479 15 C12 -0.7634 5.6331 0.0554 C.ar 1 ****1 0.0368 16 C13 -0.0875 4.9162 -0.9372 C.ar 1 ****1 -0.0479 17 C14 -0.1464 3.5187 -0.9485 C.ar 1 ****1 -0.0392 18 C15 -0.6742 7.1235 0.0544 C.2 1 ****1 0.2443 19 O3 0.3207 7.6838 -0.3695 O.2 1 ****1 -0.2702 20 C16 4.1089 1.0478 0.3940 C.3 1 ****1 -0.0126 21 C17 4.3918 2.2413 -0.5435 C.3 1 ****1 -0.0560 22 C18 4.1217 1.5519 1.8543 C.3 1 ****1 -0.0560 23 C19 5.2850 0.0549 0.2497 C.3 1 ****1 -0.0560 24 N2 -1.7888 7.7763 0.5476 N.am 1 ****1 -0.3072 25 C20 -2.5078 9.7897 -0.6385 C.ar 1 ****1 -0.0289 26 C21 -1.8744 9.2159 0.6022 C.3 1 ****1 0.0372 27 C22 -1.7142 10.1759 -1.7294 C.ar 1 ****1 -0.0570 28 C23 -2.2975 10.7056 -2.8834 C.ar 1 ****1 -0.0601 29 C24 -3.6822 10.8489 -2.9630 C.ar 1 ****1 -0.0434 30 C25 -4.4773 10.4591 -1.8878 C.ar 1 ****1 0.0413 31 C26 -3.9004 9.9293 -0.7326 C.ar 1 ****1 -0.0387 32 Cl1 -6.1872 10.6328 -1.9826 Cl 1 ****1 -0.0835 33 H 3.4487 -1.4926 -0.4784 H 1 ****1 0.0622 34 H 1.6275 2.1691 0.4674 H 1 ****1 0.0640 35 H 1.2746 -2.4484 -0.9178 H 1 ****1 0.0655 36 H -2.9725 -1.1173 -0.5283 H 1 ****1 0.0795 37 H -1.9653 -1.0189 0.9724 H 1 ****1 0.0795 38 H -2.1192 3.0518 1.7216 H 1 ****1 0.0636 39 H -1.9679 5.4724 1.7824 H 1 ****1 0.0626 40 H 0.4533 5.4171 -1.6595 H 1 ****1 0.0626 41 H 0.3447 2.9928 -1.6883 H 1 ****1 0.0636 42 H 3.5943 2.9507 -0.4684 H 1 ****1 0.0238 43 H 4.4652 1.8927 -1.5525 H 1 ****1 0.0238 44 H 5.3119 2.7077 -0.2594 H 1 ****1 0.0238 45 H 3.3198 2.2453 1.9993 H 1 ****1 0.0238 46 H 5.0537 2.0373 2.0559 H 1 ****1 0.0238 47 H 4.0005 0.7223 2.5191 H 1 ****1 0.0238 48 H 5.3137 -0.3208 -0.7517 H 1 ****1 0.0238 49 H 5.1511 -0.7583 0.9321 H 1 ****1 0.0238 50 H 6.2043 0.5567 0.4689 H 1 ****1 0.0238 51 H -2.5490 7.2415 0.8722 H 1 ****1 0.1493 52 H -2.4624 9.4953 1.4514 H 1 ****1 0.0512 53 H -0.8801 9.6041 0.6761 H 1 ****1 0.0512 54 H -0.6891 10.0677 -1.6789 H 1 ****1 0.0621 55 H -1.7031 10.9909 -3.6773 H 1 ****1 0.0618 56 H -4.1153 11.2414 -3.8134 H 1 ****1 0.0632 57 H -4.5006 9.6392 0.0552 H 1 ****1 0.0635 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 30 32 1 35 31 25 ar 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 31 57 1 @MOLECULE DC-LH-0001086 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5361 -0.8676 -0.3856 C.ar 1 ****1 -0.0545 2 C2 2.6760 0.4516 0.0727 C.ar 1 ****1 -0.0400 3 C3 1.4952 1.2155 0.1912 C.ar 1 ****1 -0.0327 4 C4 0.2210 0.6906 -0.1172 C.ar 1 ****1 0.0832 5 C5 0.1301 -0.6530 -0.4813 C.ar 1 ****1 0.1428 6 C6 1.2793 -1.4150 -0.6579 C.ar 1 ****1 -0.0178 7 N1 -0.9782 1.4644 -0.0308 N.am 1 ****1 -0.2340 8 C7 -2.2151 0.8198 0.0329 C.2 1 ****1 0.2619 9 C8 -2.1131 -0.7038 0.0346 C.3 1 ****1 0.1661 10 O1 -1.0617 -1.2770 -0.7275 O.3 1 ****1 -0.4809 11 O2 -3.3102 1.3772 0.1172 O.2 1 ****1 -0.2712 12 C9 -0.8943 2.8819 -0.1397 C.ar 1 ****1 0.0416 13 C10 -1.5840 3.7231 0.7398 C.ar 1 ****1 -0.0392 14 C11 -1.3963 5.1125 0.6803 C.ar 1 ****1 -0.0479 15 C12 -0.5556 5.6749 -0.2936 C.ar 1 ****1 0.0368 16 C13 0.0697 4.8402 -1.2201 C.ar 1 ****1 -0.0479 17 C14 -0.1031 3.4590 -1.1464 C.ar 1 ****1 -0.0392 18 C15 -0.3051 7.1472 -0.2749 C.2 1 ****1 0.2443 19 O3 -0.4178 7.7846 0.7565 O.2 1 ****1 -0.2702 20 C16 4.0422 1.0525 0.4611 C.3 1 ****1 -0.0126 21 C17 4.0279 1.4526 1.9536 C.3 1 ****1 -0.0560 22 C18 5.2182 0.0706 0.2520 C.3 1 ****1 -0.0560 23 C19 4.3536 2.3080 -0.3815 C.3 1 ****1 -0.0560 24 N2 0.0592 7.7107 -1.4810 N.am 1 ****1 -0.3072 25 C20 0.6562 9.4758 -3.0294 C.ar 1 ****1 -0.0276 26 C21 0.3243 9.1219 -1.6026 C.3 1 ****1 0.0372 27 C22 -0.3495 9.8791 -3.9228 C.ar 1 ****1 -0.0569 28 C23 -0.0416 10.1851 -5.2525 C.ar 1 ****1 -0.0587 29 C24 1.2724 10.0805 -5.7045 C.ar 1 ****1 -0.0264 30 C25 2.2658 9.6668 -4.8257 C.ar 1 ****1 0.1237 31 C26 1.9713 9.3597 -3.5007 C.ar 1 ****1 -0.0218 32 F1 3.5280 9.5598 -5.2610 F 1 ****1 -0.2055 33 H 3.3795 -1.4458 -0.5245 H 1 ****1 0.0622 34 H 1.5655 2.1929 0.5148 H 1 ****1 0.0640 35 H 1.2042 -2.3887 -0.9915 H 1 ****1 0.0655 36 H -3.0357 -1.0901 -0.3453 H 1 ****1 0.0795 37 H -1.8990 -0.9682 1.0491 H 1 ****1 0.0795 38 H -2.2327 3.3208 1.4343 H 1 ****1 0.0636 39 H -1.8790 5.7247 1.3566 H 1 ****1 0.0626 40 H 0.6616 5.2462 -1.9616 H 1 ****1 0.0626 41 H 0.3572 2.8514 -1.8420 H 1 ****1 0.0636 42 H 3.8131 0.5917 2.5516 H 1 ****1 0.0238 43 H 3.2761 2.1964 2.1163 H 1 ****1 0.0238 44 H 4.9845 1.8467 2.2265 H 1 ****1 0.0238 45 H 5.0451 -0.8194 0.8202 H 1 ****1 0.0238 46 H 6.1284 0.5298 0.5770 H 1 ****1 0.0238 47 H 5.2950 -0.1782 -0.7858 H 1 ****1 0.0238 48 H 3.5625 3.0194 -0.2673 H 1 ****1 0.0238 49 H 4.4403 2.0334 -1.4121 H 1 ****1 0.0238 50 H 5.2737 2.7414 -0.0493 H 1 ****1 0.0238 51 H 0.1398 7.1357 -2.2760 H 1 ****1 0.1493 52 H -0.5418 9.6705 -1.2961 H 1 ****1 0.0512 53 H 1.1585 9.3721 -0.9810 H 1 ****1 0.0512 54 H -1.3254 9.9505 -3.5949 H 1 ****1 0.0621 55 H -0.7872 10.4882 -5.8984 H 1 ****1 0.0619 56 H 1.5056 10.3084 -6.6837 H 1 ****1 0.0646 57 H 2.7213 9.0464 -2.8648 H 1 ****1 0.0649 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 30 32 1 35 31 25 ar 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 29 56 1 60 31 57 1 @MOLECULE DC-LH-0001087 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.5049 -0.9025 -3.0515 C.ar 1 ****1 -0.0545 2 C2 -3.5673 0.4933 -3.1988 C.ar 1 ****1 -0.0400 3 C3 -2.8076 1.2675 -2.2956 C.ar 1 ****1 -0.0327 4 C4 -1.9917 0.6803 -1.3044 C.ar 1 ****1 0.0832 5 C5 -1.9094 -0.7127 -1.2508 C.ar 1 ****1 0.1428 6 C6 -2.6885 -1.4993 -2.0890 C.ar 1 ****1 -0.0178 7 N1 -1.2095 1.4461 -0.3910 N.am 1 ****1 -0.2340 8 C7 -0.1806 0.8382 0.3323 C.2 1 ****1 0.2619 9 C8 0.0350 -0.6288 -0.0170 C.3 1 ****1 0.1661 10 O1 -1.1131 -1.3832 -0.3637 O.3 1 ****1 -0.4809 11 O2 0.5441 1.4013 1.1545 O.2 1 ****1 -0.2712 12 C9 -1.5599 2.7960 -0.1269 C.ar 1 ****1 0.0416 13 C10 -2.8737 3.1345 0.2369 C.ar 1 ****1 -0.0392 14 C11 -3.2078 4.4562 0.5406 C.ar 1 ****1 -0.0479 15 C12 -2.2310 5.4573 0.4885 C.ar 1 ****1 0.0368 16 C13 -0.9201 5.1223 0.1092 C.ar 1 ****1 -0.0479 17 C14 -0.5863 3.7975 -0.1741 C.ar 1 ****1 -0.0392 18 C15 -2.5947 6.8595 0.8311 C.2 1 ****1 0.2443 19 O3 -3.7531 7.2531 0.6689 O.2 1 ****1 -0.2702 20 C16 -4.4160 1.1689 -4.2958 C.3 1 ****1 -0.0126 21 C17 -3.5320 2.0369 -5.2198 C.3 1 ****1 -0.0560 22 C18 -5.1422 0.1461 -5.1997 C.3 1 ****1 -0.0560 23 C19 -5.4861 2.0817 -3.6603 C.3 1 ****1 -0.0560 24 N2 -1.5847 7.6390 1.3507 N.am 1 ****1 -0.3072 25 C20 -0.8467 9.4133 2.8316 C.ar 1 ****1 -0.0303 26 C21 -1.7842 9.0173 1.7208 C.3 1 ****1 0.0371 27 C22 0.4293 9.9190 2.5483 C.ar 1 ****1 -0.0568 28 C23 1.2955 10.2860 3.5828 C.ar 1 ****1 -0.0585 29 C24 0.9083 10.1409 4.9191 C.ar 1 ****1 -0.0504 30 C25 -0.3578 9.6173 5.2048 C.ar 1 ****1 -0.0585 31 C26 -1.2239 9.2492 4.1713 C.ar 1 ****1 -0.0568 32 C27 1.8171 10.5613 6.0366 C.3 1 ****1 -0.0397 33 H -4.0758 -1.5006 -3.6691 H 1 ****1 0.0622 34 H -2.8499 2.2965 -2.3620 H 1 ****1 0.0640 35 H -2.6640 -2.5272 -2.0003 H 1 ****1 0.0655 36 H 0.4865 -1.0995 0.8312 H 1 ****1 0.0795 37 H 0.6377 -0.6181 -0.9011 H 1 ****1 0.0795 38 H -3.5980 2.4006 0.2802 H 1 ****1 0.0636 39 H -4.1767 4.6951 0.8038 H 1 ****1 0.0626 40 H -0.2011 5.8594 0.0398 H 1 ****1 0.0626 41 H 0.3863 3.5555 -0.4202 H 1 ****1 0.0636 42 H -2.7807 1.4244 -5.6730 H 1 ****1 0.0238 43 H -3.0641 2.8081 -4.6443 H 1 ****1 0.0238 44 H -4.1392 2.4791 -5.9819 H 1 ****1 0.0238 45 H -4.4225 -0.5019 -5.6548 H 1 ****1 0.0238 46 H -5.6860 0.6656 -5.9607 H 1 ****1 0.0238 47 H -5.8206 -0.4333 -4.6090 H 1 ****1 0.0238 48 H -5.0106 2.8017 -3.0276 H 1 ****1 0.0238 49 H -6.1621 1.4886 -3.0805 H 1 ****1 0.0238 50 H -6.0275 2.5875 -4.4323 H 1 ****1 0.0238 51 H -0.6934 7.2395 1.4738 H 1 ****1 0.1493 52 H -1.6019 9.6392 0.8694 H 1 ****1 0.0512 53 H -2.7911 9.1389 2.0618 H 1 ****1 0.0512 54 H 0.7324 10.0214 1.5672 H 1 ****1 0.0621 55 H 2.2281 10.6670 3.3586 H 1 ****1 0.0620 56 H -0.6543 9.5020 6.1866 H 1 ****1 0.0620 57 H -2.1497 8.8530 4.3968 H 1 ****1 0.0621 58 H 2.7339 10.9338 5.6297 H 1 ****1 0.0278 59 H 2.0217 9.7203 6.6656 H 1 ****1 0.0278 60 H 1.3438 11.3298 6.6114 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 29 32 1 34 30 31 ar 35 31 25 ar 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 30 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @MOLECULE DC-LH-0001088 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6081 -1.0605 -0.3778 C.ar 1 ****1 -0.0545 2 C2 2.7337 0.2430 0.1336 C.ar 1 ****1 -0.0400 3 C3 1.5407 0.9643 0.3301 C.ar 1 ****1 -0.0327 4 C4 0.2754 0.4233 0.0068 C.ar 1 ****1 0.0832 5 C5 0.2031 -0.8981 -0.4384 C.ar 1 ****1 0.1428 6 C6 1.3635 -1.6266 -0.6566 C.ar 1 ****1 -0.0178 7 N1 -0.9314 1.1683 0.1350 N.am 1 ****1 -0.2340 8 C7 -2.1685 0.5272 0.0520 C.2 1 ****1 0.2619 9 C8 -2.0697 -0.9892 -0.0280 C.3 1 ****1 0.1661 10 O1 -0.9704 -1.5324 -0.7372 O.3 1 ****1 -0.4809 11 O2 -3.2662 1.0865 0.0820 O.2 1 ****1 -0.2712 12 C9 -0.8783 2.5855 0.1227 C.ar 1 ****1 0.0416 13 C10 -0.1683 3.2595 -0.8811 C.ar 1 ****1 -0.0392 14 C11 -0.1846 4.6511 -0.9394 C.ar 1 ****1 -0.0479 15 C12 -0.9150 5.3953 0.0014 C.ar 1 ****1 0.0368 16 C13 -1.5935 4.7221 1.0261 C.ar 1 ****1 -0.0479 17 C14 -1.5906 3.3243 1.0730 C.ar 1 ****1 -0.0392 18 C15 -0.9279 6.8811 -0.1309 C.2 1 ****1 0.2443 19 O3 -0.0574 7.4389 -0.8076 O.2 1 ****1 -0.2702 20 C16 4.1061 0.8592 0.4753 C.3 1 ****1 -0.0126 21 C17 4.1772 1.2189 1.9752 C.3 1 ****1 -0.0560 22 C18 5.2630 -0.1156 0.1593 C.3 1 ****1 -0.0560 23 C19 4.3725 2.1498 -0.3318 C.3 1 ****1 -0.0560 24 N2 -1.9511 7.5559 0.4940 N.am 1 ****1 -0.3072 25 C20 -2.8338 9.6260 1.5112 C.ar 1 ****1 -0.0301 26 C21 -2.1264 8.9880 0.3338 C.3 1 ****1 0.0371 27 C22 -4.0415 10.3226 1.3253 C.ar 1 ****1 -0.0544 28 C23 -4.7082 10.9048 2.4082 C.ar 1 ****1 -0.0261 29 C24 -4.1495 10.8319 3.6767 C.ar 1 ****1 0.1234 30 C25 -2.9332 10.1922 3.8805 C.ar 1 ****1 -0.0261 31 C26 -2.2797 9.5826 2.8028 C.ar 1 ****1 -0.0544 32 F1 -4.7867 11.3934 4.7133 F 1 ****1 -0.2055 33 H 3.4610 -1.6147 -0.5520 H 1 ****1 0.0622 34 H 1.5915 1.9175 0.7224 H 1 ****1 0.0640 35 H 1.3062 -2.5886 -1.0257 H 1 ****1 0.0655 36 H -2.9627 -1.3451 -0.4977 H 1 ****1 0.0795 37 H -1.9288 -1.3088 0.9834 H 1 ****1 0.0795 38 H 0.3687 2.7223 -1.5796 H 1 ****1 0.0636 39 H 0.3440 5.1389 -1.6795 H 1 ****1 0.0626 40 H -2.0971 5.2597 1.7489 H 1 ****1 0.0626 41 H -2.1173 2.8349 1.8133 H 1 ****1 0.0636 42 H 3.9961 0.3421 2.5612 H 1 ****1 0.0238 43 H 3.4366 1.9576 2.2003 H 1 ****1 0.0238 44 H 5.1482 1.6062 2.2034 H 1 ****1 0.0238 45 H 5.1185 -1.0277 0.6998 H 1 ****1 0.0238 46 H 6.1924 0.3279 0.4500 H 1 ****1 0.0238 47 H 5.2790 -0.3218 -0.8905 H 1 ****1 0.0238 48 H 3.5918 2.8565 -0.1423 H 1 ****1 0.0238 49 H 4.3984 1.9184 -1.3761 H 1 ****1 0.0238 50 H 5.3118 2.5681 -0.0357 H 1 ****1 0.0238 51 H -2.5793 7.0556 1.0635 H 1 ****1 0.1493 52 H -1.1629 9.4409 0.2269 H 1 ****1 0.0512 53 H -2.7354 9.1439 -0.5321 H 1 ****1 0.0512 54 H -4.4410 10.4052 0.3773 H 1 ****1 0.0622 55 H -5.6101 11.3857 2.2650 H 1 ****1 0.0646 56 H -2.5130 10.1664 4.8228 H 1 ****1 0.0646 57 H -1.3826 9.0967 2.9578 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 29 32 1 34 30 31 ar 35 31 25 ar 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 30 56 1 60 31 57 1 @MOLECULE DC-LH-0001089 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7977 -1.4525 -0.5478 C.ar 1 ****1 -0.0545 2 C2 2.9548 -0.2861 0.2181 C.ar 1 ****1 -0.0400 3 C3 1.7823 0.4325 0.5411 C.ar 1 ****1 -0.0327 4 C4 0.5111 0.0439 0.0650 C.ar 1 ****1 0.0832 5 C5 0.4015 -1.1706 -0.6180 C.ar 1 ****1 0.1428 6 C6 1.5374 -1.9011 -0.9439 C.ar 1 ****1 -0.0178 7 N1 -0.6622 0.8429 0.2404 N.am 1 ****1 -0.2340 8 C7 -1.9193 0.2945 -0.0368 C.2 1 ****1 0.2619 9 C8 -1.8833 -1.2061 -0.3031 C.3 1 ****1 0.1661 10 O1 -0.7862 -1.6814 -1.0638 O.3 1 ****1 -0.4809 11 O2 -2.9856 0.9112 -0.0368 O.2 1 ****1 -0.2712 12 C9 -0.5304 2.2521 0.4202 C.ar 1 ****1 0.0416 13 C10 -1.2926 2.9238 1.3814 C.ar 1 ****1 -0.0392 14 C11 -1.1552 4.3093 1.5675 C.ar 1 ****1 -0.0479 15 C12 -0.2735 5.0567 0.7796 C.ar 1 ****1 0.0368 16 C13 0.4488 4.3888 -0.2248 C.ar 1 ****1 -0.0479 17 C14 0.3202 3.0044 -0.4013 C.ar 1 ****1 -0.0392 18 C15 -0.0497 6.5361 0.9323 C.2 1 ****1 0.2443 19 O3 0.7514 7.1173 0.2178 O.2 1 ****1 -0.2702 20 C16 4.3446 0.2169 0.6598 C.3 1 ****1 -0.0126 21 C17 4.5985 1.6391 0.1123 C.3 1 ****1 -0.0560 22 C18 4.4435 0.2610 2.1981 C.3 1 ****1 -0.0560 23 C19 5.4993 -0.6791 0.1515 C.3 1 ****1 -0.0560 24 N2 -0.7780 7.1891 1.9092 N.am 1 ****1 -0.3072 25 C20 -1.5372 9.1019 3.2312 C.ar 1 ****1 -0.0302 26 C21 -0.6309 8.6159 2.1236 C.3 1 ****1 0.0371 27 C22 -2.9318 8.9632 3.1320 C.ar 1 ****1 -0.0557 28 C23 -3.7645 9.3777 4.1759 C.ar 1 ****1 -0.0431 29 C24 -3.2096 9.9418 5.3221 C.ar 1 ****1 0.0410 30 C25 -1.8312 10.1112 5.4260 C.ar 1 ****1 -0.0431 31 C26 -0.9984 9.6956 4.3828 C.ar 1 ****1 -0.0557 32 Cl1 -4.2306 10.4225 6.6211 Cl 1 ****1 -0.0835 33 H 3.6339 -1.9905 -0.8241 H 1 ****1 0.0622 34 H 1.8571 1.2671 1.1434 H 1 ****1 0.0640 35 H 1.4486 -2.7781 -1.4806 H 1 ****1 0.0655 36 H -2.7799 -1.4662 -0.8259 H 1 ****1 0.0795 37 H -1.7845 -1.6648 0.6585 H 1 ****1 0.0795 38 H -1.9637 2.3954 1.9607 H 1 ****1 0.0636 39 H -1.7126 4.7825 2.2958 H 1 ****1 0.0626 40 H 1.0814 4.9244 -0.8395 H 1 ****1 0.0626 41 H 0.8583 2.5332 -1.1452 H 1 ****1 0.0636 42 H 3.8185 2.2930 0.4426 H 1 ****1 0.0238 43 H 4.6124 1.6123 -0.9573 H 1 ****1 0.0238 44 H 5.5403 1.9971 0.4724 H 1 ****1 0.0238 45 H 3.6581 0.8738 2.5886 H 1 ****1 0.0238 46 H 5.3903 0.6700 2.4831 H 1 ****1 0.0238 47 H 4.3507 -0.7304 2.5900 H 1 ****1 0.0238 48 H 5.4641 -0.7346 -0.9164 H 1 ****1 0.0238 49 H 5.3964 -1.6614 0.5633 H 1 ****1 0.0238 50 H 6.4359 -0.2610 0.4563 H 1 ****1 0.0238 51 H -1.4065 6.6775 2.4683 H 1 ****1 0.1493 52 H 0.3846 8.8257 2.3871 H 1 ****1 0.0512 53 H -0.9005 9.1223 1.2205 H 1 ****1 0.0512 54 H -3.3453 8.5516 2.2808 H 1 ****1 0.0621 55 H -4.7875 9.2659 4.0973 H 1 ****1 0.0632 56 H -1.4254 10.5426 6.2711 H 1 ****1 0.0632 57 H 0.0223 9.8267 4.4604 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 29 32 1 34 30 31 ar 35 31 25 ar 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 30 56 1 60 31 57 1 @MOLECULE DC-LH-0001090 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.8113 -0.6472 -3.3114 C.ar 1 ****1 -0.0545 2 C2 -3.8747 0.7561 -3.2917 C.ar 1 ****1 -0.0400 3 C3 -3.0120 1.4198 -2.3964 C.ar 1 ****1 -0.0327 4 C4 -2.1085 0.7364 -1.5615 C.ar 1 ****1 0.0832 5 C5 -2.0304 -0.6520 -1.6673 C.ar 1 ****1 0.1428 6 C6 -2.8973 -1.3429 -2.5102 C.ar 1 ****1 -0.0178 7 N1 -1.2453 1.4112 -0.6529 N.am 1 ****1 -0.2340 8 C7 -0.1818 0.7325 -0.0574 C.2 1 ****1 0.2619 9 C8 0.0130 -0.6820 -0.5862 C.3 1 ****1 0.1661 10 O1 -1.1520 -1.4090 -0.9407 O.3 1 ****1 -0.4809 11 O2 0.5908 1.2096 0.7759 O.2 1 ****1 -0.2712 12 C9 -1.5019 2.7624 -0.3078 C.ar 1 ****1 0.0416 13 C10 -2.7291 3.1491 0.2486 C.ar 1 ****1 -0.0392 14 C11 -2.9351 4.4748 0.6546 C.ar 1 ****1 -0.0479 15 C12 -1.9223 5.4350 0.4902 C.ar 1 ****1 0.0368 16 C13 -0.7163 5.0433 -0.1037 C.ar 1 ****1 -0.0479 17 C14 -0.5021 3.7186 -0.4854 C.ar 1 ****1 -0.0392 18 C15 -2.1711 6.8389 0.9640 C.2 1 ****1 0.2443 19 O3 -3.2136 7.1335 1.5253 O.2 1 ****1 -0.2702 20 C16 -4.8249 1.5299 -4.2291 C.3 1 ****1 -0.0126 21 C17 -4.4892 1.2055 -5.7012 C.3 1 ****1 -0.0560 22 C18 -6.2980 1.1490 -3.9727 C.3 1 ****1 -0.0560 23 C19 -4.7239 3.0646 -4.0551 C.3 1 ****1 -0.0560 24 N2 -1.1688 7.7571 0.7169 N.am 1 ****1 -0.3072 25 C20 -0.0469 9.9071 0.6713 C.ar 1 ****1 -0.0303 26 C21 -1.2950 9.1505 1.0609 C.3 1 ****1 0.0371 27 C22 1.0258 10.0156 1.5666 C.ar 1 ****1 -0.0565 28 C23 2.1786 10.7250 1.2156 C.ar 1 ****1 -0.0498 29 C24 2.2903 11.3261 -0.0461 C.ar 1 ****1 0.0548 30 C25 1.2302 11.1876 -0.9550 C.ar 1 ****1 -0.0498 31 C26 0.0766 10.4797 -0.6024 C.ar 1 ****1 -0.0565 32 C27 3.5206 12.1110 -0.4333 C.3 1 ****1 0.4174 33 F1 4.4670 12.1628 0.5456 F 1 ****1 -0.1659 34 F2 4.1455 11.5924 -1.5271 F 1 ****1 -0.1659 35 F3 3.2370 13.4063 -0.7453 F 1 ****1 -0.1659 36 H -4.4496 -1.1748 -3.9272 H 1 ****1 0.0622 37 H -3.0442 2.4503 -2.3511 H 1 ****1 0.0640 38 H -2.8659 -2.3739 -2.5447 H 1 ****1 0.0655 39 H 0.5230 -1.2409 0.1704 H 1 ****1 0.0795 40 H 0.5515 -0.5613 -1.5029 H 1 ****1 0.0795 41 H -3.4842 2.4546 0.3598 H 1 ****1 0.0636 42 H -3.8363 4.7475 1.0770 H 1 ****1 0.0626 43 H 0.0245 5.7443 -0.2612 H 1 ****1 0.0626 44 H 0.4015 3.4445 -0.9018 H 1 ****1 0.0636 45 H -4.5499 0.1486 -5.8563 H 1 ****1 0.0238 46 H -3.4982 1.5423 -5.9235 H 1 ****1 0.0238 47 H -5.1868 1.7010 -6.3436 H 1 ****1 0.0238 48 H -6.4172 0.0913 -4.0824 H 1 ****1 0.0238 49 H -6.9249 1.6536 -4.6780 H 1 ****1 0.0238 50 H -6.5735 1.4379 -2.9800 H 1 ****1 0.0238 51 H -3.7147 3.3771 -4.2242 H 1 ****1 0.0238 52 H -5.0180 3.3310 -3.0613 H 1 ****1 0.0238 53 H -5.3693 3.5467 -4.7593 H 1 ****1 0.0238 54 H -0.3373 7.4477 0.2900 H 1 ****1 0.1493 55 H -2.1345 9.5661 0.5438 H 1 ****1 0.0512 56 H -1.4344 9.2345 2.1184 H 1 ****1 0.0512 57 H 0.9644 9.5675 2.4942 H 1 ****1 0.0621 58 H 2.9542 10.8068 1.8914 H 1 ****1 0.0623 59 H 1.3024 11.6124 -1.8928 H 1 ****1 0.0623 60 H -0.6901 10.3780 -1.2856 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 29 32 1 34 30 31 ar 35 31 25 ar 36 32 33 1 37 32 34 1 38 32 35 1 39 1 36 1 40 3 37 1 41 6 38 1 42 9 39 1 43 9 40 1 44 13 41 1 45 14 42 1 46 16 43 1 47 17 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 28 58 1 62 30 59 1 63 31 60 1 @MOLECULE DC-LH-0001091 61 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7029 -0.7728 -1.6768 C.ar 1 ****1 -0.0545 2 C2 1.4754 0.2745 -0.7709 C.ar 1 ****1 -0.0400 3 C3 0.2738 0.9972 -0.9172 C.ar 1 ****1 -0.0327 4 C4 -0.6802 0.6883 -1.9089 C.ar 1 ****1 0.0832 5 C5 -0.4382 -0.4098 -2.7371 C.ar 1 ****1 0.1428 6 C6 0.7572 -1.1112 -2.6487 C.ar 1 ****1 -0.0178 7 N1 -1.8959 1.4115 -2.0747 N.am 1 ****1 -0.2340 8 C7 -2.9388 0.8727 -2.8300 C.2 1 ****1 0.2619 9 C8 -2.6594 -0.5304 -3.3496 C.3 1 ****1 0.1661 10 O1 -1.3190 -0.8342 -3.6942 O.3 1 ****1 -0.4809 11 O2 -4.0252 1.4164 -3.0403 O.2 1 ****1 -0.2712 12 C9 -2.0281 2.6999 -1.4976 C.ar 1 ****1 0.0416 13 C10 -3.1324 2.9879 -0.6963 C.ar 1 ****1 -0.0392 14 C11 -3.2706 4.2462 -0.1096 C.ar 1 ****1 -0.0479 15 C12 -2.3247 5.2549 -0.3511 C.ar 1 ****1 0.0368 16 C13 -1.2295 4.9719 -1.1788 C.ar 1 ****1 -0.0479 17 C14 -1.0799 3.7029 -1.7438 C.ar 1 ****1 -0.0392 18 C15 -2.4493 6.6334 0.2194 C.2 1 ****1 0.2443 19 O3 -1.5676 7.4670 0.0425 O.2 1 ****1 -0.2702 20 C16 2.4737 0.6332 0.3489 C.3 1 ****1 -0.0126 21 C17 1.7941 0.4983 1.7297 C.3 1 ****1 -0.0560 22 C18 3.7233 -0.2756 0.3665 C.3 1 ****1 -0.0560 23 C19 2.9657 2.0869 0.1798 C.3 1 ****1 -0.0560 24 N2 -3.5995 6.9028 0.9206 N.am 1 ****1 -0.3072 25 C20 -5.4172 8.2931 1.6182 C.ar 1 ****1 -0.0301 26 C21 -3.9210 8.2088 1.4461 C.3 1 ****1 0.0371 27 C22 -6.0267 7.9119 2.8202 C.ar 1 ****1 -0.0536 28 C23 -7.4197 7.8953 2.9291 C.ar 1 ****1 -0.0196 29 C24 -8.2219 8.2312 1.8372 C.ar 1 ****1 0.1201 30 C25 -7.6227 8.6193 0.6399 C.ar 1 ****1 -0.0196 31 C26 -6.2287 8.6421 0.5295 C.ar 1 ****1 -0.0536 32 O4 -9.5703 8.1853 2.0629 O.3 1 ****1 -0.4951 33 C27 -10.3707 7.8629 0.9301 C.3 1 ****1 0.0788 34 H 2.5862 -1.3038 -1.6243 H 1 ****1 0.0622 35 H 0.0850 1.7820 -0.2742 H 1 ****1 0.0640 36 H 0.9481 -1.8857 -3.3035 H 1 ****1 0.0655 37 H -3.2584 -0.6758 -4.2243 H 1 ****1 0.0795 38 H -2.8900 -1.1805 -2.5316 H 1 ****1 0.0795 39 H -3.8521 2.2658 -0.5363 H 1 ****1 0.0636 40 H -4.0754 4.4371 0.5075 H 1 ****1 0.0626 41 H -0.5294 5.7052 -1.3719 H 1 ****1 0.0626 42 H -0.2664 3.5026 -2.3463 H 1 ****1 0.0636 43 H 1.4479 -0.5057 1.8603 H 1 ****1 0.0238 44 H 0.9645 1.1718 1.7863 H 1 ****1 0.0238 45 H 2.4991 0.7354 2.4989 H 1 ****1 0.0238 46 H 3.4209 -1.2954 0.4827 H 1 ****1 0.0238 47 H 4.3562 0.0039 1.1827 H 1 ****1 0.0238 48 H 4.2580 -0.1648 -0.5537 H 1 ****1 0.0238 49 H 2.1247 2.7484 0.1631 H 1 ****1 0.0238 50 H 3.5075 2.1756 -0.7386 H 1 ****1 0.0238 51 H 3.6057 2.3443 0.9978 H 1 ****1 0.0238 52 H -4.2369 6.1681 1.0725 H 1 ****1 0.1493 53 H -3.4394 8.3474 2.3914 H 1 ****1 0.0512 54 H -3.5830 8.9705 0.7748 H 1 ****1 0.0512 55 H -5.4447 7.6423 3.6286 H 1 ****1 0.0622 56 H -7.8595 7.6323 3.8250 H 1 ****1 0.0654 57 H -8.2082 8.8900 -0.1656 H 1 ****1 0.0654 58 H -5.7923 8.9190 -0.3638 H 1 ****1 0.0622 59 H -11.4025 7.8537 1.2134 H 1 ****1 0.0660 60 H -10.0935 6.8978 0.5606 H 1 ****1 0.0660 61 H -10.2174 8.5952 0.1651 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 24 am 24 20 21 1 25 20 22 1 26 20 23 1 27 25 26 1 28 25 27 ar 29 26 24 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 29 32 1 34 30 31 ar 35 31 25 ar 36 32 33 1 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 9 38 1 42 13 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 26 53 1 57 26 54 1 58 27 55 1 59 28 56 1 60 30 57 1 61 31 58 1 62 33 59 1 63 33 60 1 64 33 61 1 @MOLECULE DC-LH-0001092 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5427 -1.2427 -0.1752 C.ar 1 ****1 -0.0545 2 C2 2.8267 0.0817 0.1943 C.ar 1 ****1 -0.0400 3 C3 1.7265 0.9513 0.3500 C.ar 1 ****1 -0.0327 4 C4 0.3929 0.5242 0.1578 C.ar 1 ****1 0.0833 5 C5 0.1671 -0.8148 -0.1685 C.ar 1 ****1 0.1432 6 C6 1.2320 -1.6856 -0.3584 C.ar 1 ****1 -0.0178 7 N1 -0.7348 1.3830 0.3138 N.am 1 ****1 -0.2337 8 C7 -2.0319 0.8586 0.3417 C.2 1 ****1 0.2647 9 C8 -2.0681 -0.6729 0.4107 C.3 1 ****1 0.1736 10 O1 -1.0801 -1.3427 -0.3611 O.3 1 ****1 -0.4780 11 O2 -3.0599 1.5371 0.3853 O.2 1 ****1 -0.2708 12 C9 -0.5418 2.7832 0.3968 C.ar 1 ****1 0.0416 13 C10 -1.0550 3.4860 1.4908 C.ar 1 ****1 -0.0391 14 C11 -0.8583 4.8620 1.5925 C.ar 1 ****1 -0.0460 15 C12 -0.1701 5.5544 0.5863 C.ar 1 ****1 0.0591 16 C13 0.3267 4.8558 -0.5200 C.ar 1 ****1 -0.0460 17 C14 0.1435 3.4745 -0.6125 C.ar 1 ****1 -0.0391 18 C15 0.0661 7.0216 0.6673 C.2 1 ****1 0.3389 19 O3 0.6388 7.6708 -0.1852 O.2 1 ****1 -0.2450 20 C16 4.2676 0.5753 0.4398 C.3 1 ****1 -0.0126 21 C17 4.4205 1.1006 1.8844 C.3 1 ****1 -0.0560 22 C18 5.3177 -0.5425 0.2460 C.3 1 ****1 -0.0560 23 C19 4.6300 1.7196 -0.5317 C.3 1 ****1 -0.0560 24 O4 -0.4194 7.4889 1.8449 O.3 1 ****1 -0.4645 25 C20 -0.1729 8.8705 2.0874 C.3 1 ****1 0.0820 26 C21 -3.4257 -1.2098 -0.0327 C.3 1 ****1 -0.0190 27 H 3.3220 -1.9047 -0.3147 H 1 ****1 0.0622 28 H 1.9016 1.9336 0.6133 H 1 ****1 0.0640 29 H 1.0535 -2.6635 -0.6359 H 1 ****1 0.0655 30 H -1.8675 -0.8790 1.4413 H 1 ****1 0.0829 31 H -1.5804 2.9851 2.2244 H 1 ****1 0.0636 32 H -1.2209 5.3735 2.4122 H 1 ****1 0.0626 33 H 0.8283 5.3613 -1.2670 H 1 ****1 0.0626 34 H 0.5139 2.9604 -1.4271 H 1 ****1 0.0636 35 H 4.1736 0.3217 2.5752 H 1 ****1 0.0238 36 H 3.7626 1.9312 2.0334 H 1 ****1 0.0238 37 H 5.4312 1.4129 2.0453 H 1 ****1 0.0238 38 H 5.0985 -1.3561 0.9055 H 1 ****1 0.0238 39 H 6.2921 -0.1584 0.4651 H 1 ****1 0.0238 40 H 5.2895 -0.8867 -0.7667 H 1 ****1 0.0238 41 H 3.9221 2.5150 -0.4258 H 1 ****1 0.0238 42 H 4.6081 1.3542 -1.5371 H 1 ****1 0.0238 43 H 5.6108 2.0825 -0.3053 H 1 ****1 0.0238 44 H -0.5897 9.1465 3.0334 H 1 ****1 0.0661 45 H -0.6260 9.4547 1.3139 H 1 ****1 0.0661 46 H 0.8822 9.0483 2.0969 H 1 ****1 0.0661 47 H -3.5798 -0.9800 -1.0663 H 1 ****1 0.0270 48 H -4.1975 -0.7553 0.5526 H 1 ****1 0.0270 49 H -3.4518 -2.2707 0.1045 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 26 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 1 25 20 21 1 26 20 22 1 27 20 23 1 28 24 25 1 29 1 27 1 30 3 28 1 31 6 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 25 44 1 47 25 45 1 48 25 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @MOLECULE DC-LH-0001093 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4400 -0.9796 -0.2396 C.ar 1 ****1 -0.0545 2 C2 2.6708 0.3207 0.2356 C.ar 1 ****1 -0.0400 3 C3 1.5377 1.1386 0.4533 C.ar 1 ****1 -0.0327 4 C4 0.2258 0.6952 0.1836 C.ar 1 ****1 0.0833 5 C5 0.0510 -0.6324 -0.2150 C.ar 1 ****1 0.1432 6 C6 1.1457 -1.4541 -0.4552 C.ar 1 ****1 -0.0178 7 N1 -0.9295 1.5307 0.3094 N.am 1 ****1 -0.2337 8 C7 -2.2095 0.9535 0.2809 C.2 1 ****1 0.2647 9 C8 -2.1801 -0.5796 0.3660 C.3 1 ****1 0.1736 10 O1 -1.1783 -1.1885 -0.4408 O.3 1 ****1 -0.4780 11 O2 -3.2662 1.5865 0.2513 O.2 1 ****1 -0.2708 12 C9 -0.7916 2.9485 0.2441 C.ar 1 ****1 0.0416 13 C10 -1.5022 3.7725 1.1283 C.ar 1 ****1 -0.0393 14 C11 -1.3717 5.1668 1.0727 C.ar 1 ****1 -0.0511 15 C12 -0.5573 5.7545 0.0974 C.ar 1 ****1 -0.0026 16 C13 0.1341 4.9393 -0.8052 C.ar 1 ****1 -0.0511 17 C14 0.0143 3.5495 -0.7345 C.ar 1 ****1 -0.0393 18 C15 -0.3535 7.2217 -0.0018 C.2 1 ****1 0.0717 19 O3 0.6795 7.7113 -0.4388 O.co2 1 ****1 -0.5446 20 C16 4.0925 0.8592 0.4960 C.3 1 ****1 -0.0126 21 C17 4.3547 2.1048 -0.3786 C.3 1 ****1 -0.0560 22 C18 4.2570 1.2496 1.9802 C.3 1 ****1 -0.0560 23 C19 5.2031 -0.1673 0.1704 C.3 1 ****1 -0.0560 24 O4 -1.4065 7.9643 0.3909 O.co2 1 ****1 -0.5446 25 C20 -3.5144 -1.1928 -0.0442 C.3 1 ****1 -0.0190 26 H 3.2438 -1.5972 -0.4334 H 1 ****1 0.0622 27 H 1.6753 2.0926 0.8221 H 1 ****1 0.0640 28 H 1.0009 -2.4181 -0.7941 H 1 ****1 0.0655 29 H -1.9603 -0.7739 1.3950 H 1 ****1 0.0829 30 H -2.1293 3.3470 1.8289 H 1 ****1 0.0636 31 H -1.8758 5.7599 1.7503 H 1 ****1 0.0625 32 H 0.7355 5.3668 -1.5267 H 1 ****1 0.0625 33 H 0.5241 2.9583 -1.4095 H 1 ****1 0.0636 34 H 3.6049 2.8424 -0.1827 H 1 ****1 0.0238 35 H 4.3219 1.8284 -1.4118 H 1 ****1 0.0238 36 H 5.3192 2.5064 -0.1473 H 1 ****1 0.0238 37 H 3.5043 1.9617 2.2472 H 1 ****1 0.0238 38 H 5.2249 1.6803 2.1305 H 1 ****1 0.0238 39 H 4.1559 0.3774 2.5917 H 1 ****1 0.0238 40 H 5.1242 -0.4653 -0.8542 H 1 ****1 0.0238 41 H 5.0922 -1.0248 0.8008 H 1 ****1 0.0238 42 H 6.1612 0.2782 0.3395 H 1 ****1 0.0238 43 H -3.7025 -0.9801 -1.0758 H 1 ****1 0.0270 44 H -4.2974 -0.7761 0.5544 H 1 ****1 0.0270 45 H -3.4797 -2.2523 0.1011 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 ar 24 18 24 ar 25 20 21 1 26 20 22 1 27 20 23 1 28 1 26 1 29 3 27 1 30 6 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE DC-LH-0001094 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3876 -0.8785 -0.1536 C.ar 1 ****1 -0.0545 2 C2 2.5527 0.4705 0.1959 C.ar 1 ****1 -0.0400 3 C3 1.3814 1.2405 0.3575 C.ar 1 ****1 -0.0327 4 C4 0.0930 0.7046 0.1567 C.ar 1 ****1 0.0833 5 C5 -0.0182 -0.6558 -0.1358 C.ar 1 ****1 0.1432 6 C6 1.1178 -1.4370 -0.3142 C.ar 1 ****1 -0.0178 7 N1 -1.0965 1.4868 0.2604 N.am 1 ****1 -0.2337 8 C7 -2.3479 0.8587 0.3032 C.2 1 ****1 0.2647 9 C8 -2.2560 -0.6700 0.4400 C.3 1 ****1 0.1736 10 O1 -1.2187 -1.2860 -0.3144 O.3 1 ****1 -0.4780 11 O2 -3.4295 1.4494 0.2989 O.2 1 ****1 -0.2708 12 C9 -1.0149 2.9021 0.1390 C.ar 1 ****1 0.0416 13 C10 -1.6563 3.7303 1.0681 C.ar 1 ****1 -0.0392 14 C11 -1.5758 5.1228 0.9513 C.ar 1 ****1 -0.0479 15 C12 -0.8780 5.6998 -0.1155 C.ar 1 ****1 0.0366 16 C13 -0.2455 4.8772 -1.0537 C.ar 1 ****1 -0.0479 17 C14 -0.3190 3.4876 -0.9297 C.ar 1 ****1 -0.0392 18 C15 -0.7705 7.1699 -0.2843 C.2 1 ****1 0.2415 19 O3 0.1690 7.6751 -0.8996 O.2 1 ****1 -0.2704 20 C16 3.9398 1.1132 0.3890 C.3 1 ****1 -0.0126 21 C17 5.1029 0.1210 0.1650 C.3 1 ****1 -0.0560 22 C18 4.1286 2.2765 -0.6099 C.3 1 ****1 -0.0560 23 C19 4.0802 1.6646 1.8242 C.3 1 ****1 -0.0560 24 N2 -1.7703 7.9433 0.2282 N.am 1 ****1 -0.3253 25 C20 -3.5623 -1.3424 0.0279 C.3 1 ****1 -0.0190 26 H 3.2215 -1.4699 -0.2947 H 1 ****1 0.0622 27 H 1.4711 2.2311 0.6325 H 1 ****1 0.0640 28 H 1.0223 -2.4332 -0.5662 H 1 ****1 0.0655 29 H -2.0380 -0.8108 1.4780 H 1 ****1 0.0829 30 H -2.1919 3.3111 1.8443 H 1 ****1 0.0636 31 H -2.0323 5.7254 1.6538 H 1 ****1 0.0626 32 H 0.2761 5.2975 -1.8387 H 1 ****1 0.0626 33 H 0.1426 2.8864 -1.6301 H 1 ****1 0.0636 34 H 5.0404 -0.2847 -0.8231 H 1 ****1 0.0238 35 H 5.0384 -0.6717 0.8808 H 1 ****1 0.0238 36 H 6.0355 0.6324 0.2823 H 1 ****1 0.0238 37 H 4.0335 1.9071 -1.6096 H 1 ****1 0.0238 38 H 5.1003 2.7049 -0.4789 H 1 ****1 0.0238 39 H 3.3828 3.0231 -0.4331 H 1 ****1 0.0238 40 H 3.9513 0.8677 2.5266 H 1 ****1 0.0238 41 H 3.3346 2.4131 1.9933 H 1 ****1 0.0238 42 H 5.0521 2.0949 1.9475 H 1 ****1 0.0238 43 H -2.5148 7.5247 0.7178 H 1 ****1 0.1453 44 H -1.7474 8.9203 0.1086 H 1 ****1 0.1453 45 H -3.7366 -1.1744 -1.0143 H 1 ****1 0.0270 46 H -4.3702 -0.9302 0.5957 H 1 ****1 0.0270 47 H -3.4960 -2.3941 0.2135 H 1 ****1 0.0270 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 1 26 1 29 3 27 1 30 6 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 @MOLECULE DC-LH-0001095 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5210 -1.1574 -0.2092 C.ar 1 ****1 -0.0545 2 C2 2.7862 0.1569 0.2041 C.ar 1 ****1 -0.0400 3 C3 1.6738 1.0040 0.4030 C.ar 1 ****1 -0.0327 4 C4 0.3465 0.5747 0.1880 C.ar 1 ****1 0.0833 5 C5 0.1368 -0.7595 -0.1678 C.ar 1 ****1 0.1432 6 C6 1.2129 -1.6115 -0.3909 C.ar 1 ****1 -0.0178 7 N1 -0.7873 1.4321 0.3336 N.am 1 ****1 -0.2337 8 C7 -2.0812 0.8913 0.3184 C.2 1 ****1 0.2647 9 C8 -2.0993 -0.6411 0.4102 C.3 1 ****1 0.1736 10 O1 -1.1050 -1.2985 -0.3657 O.3 1 ****1 -0.4780 11 O2 -3.1201 1.5548 0.3027 O.2 1 ****1 -0.2708 12 C9 -0.6110 2.8443 0.3356 C.ar 1 ****1 0.0416 13 C10 -1.2486 3.6297 1.3048 C.ar 1 ****1 -0.0392 14 C11 -1.0894 5.0186 1.3068 C.ar 1 ****1 -0.0479 15 C12 -0.3077 5.6412 0.3307 C.ar 1 ****1 0.0368 16 C13 0.3015 4.8677 -0.6649 C.ar 1 ****1 -0.0479 17 C14 0.1547 3.4754 -0.6552 C.ar 1 ****1 -0.0392 18 C15 -0.1282 7.1246 0.2792 C.2 1 ****1 0.2438 19 O3 0.1142 7.6958 -0.7774 O.2 1 ****1 -0.2702 20 C16 4.2184 0.6830 0.4267 C.3 1 ****1 -0.0126 21 C17 5.3052 -0.3873 0.1764 C.3 1 ****1 -0.0560 22 C18 4.5040 1.8630 -0.5284 C.3 1 ****1 -0.0560 23 C19 4.3928 1.1740 1.8803 C.3 1 ****1 -0.0560 24 N2 -0.2127 7.7663 1.5083 N.am 1 ****1 -0.3144 25 C20 -3.4500 -1.2108 -0.0150 C.3 1 ****1 -0.0190 26 C21 0.0006 9.1863 1.6154 C.3 1 ****1 0.0004 27 H 3.3085 -1.8016 -0.3823 H 1 ****1 0.0622 28 H 1.8375 1.9732 0.7174 H 1 ****1 0.0640 29 H 1.0440 -2.5840 -0.6922 H 1 ****1 0.0655 30 H -1.8960 -0.8313 1.4434 H 1 ****1 0.0829 31 H -1.8394 3.1802 2.0216 H 1 ****1 0.0636 32 H -1.5519 5.5871 2.0334 H 1 ****1 0.0626 33 H 0.8581 5.3234 -1.4049 H 1 ****1 0.0626 34 H 0.6146 2.9080 -1.3843 H 1 ****1 0.0636 35 H 5.2193 -0.7556 -0.8245 H 1 ****1 0.0238 36 H 5.1758 -1.1951 0.8660 H 1 ****1 0.0238 37 H 6.2729 0.0479 0.3145 H 1 ****1 0.0238 38 H 4.3872 1.5384 -1.5413 H 1 ****1 0.0238 39 H 5.5053 2.2092 -0.3781 H 1 ****1 0.0238 40 H 3.8175 2.6588 -0.3274 H 1 ****1 0.0238 41 H 4.1981 0.3668 2.5552 H 1 ****1 0.0238 42 H 3.7068 1.9725 2.0718 H 1 ****1 0.0238 43 H 5.3945 1.5229 2.0212 H 1 ****1 0.0238 44 H -0.4211 7.2437 2.3162 H 1 ****1 0.1487 45 H -3.6156 -1.0005 -1.0510 H 1 ****1 0.0270 46 H -4.2263 -0.7616 0.5686 H 1 ****1 0.0270 47 H -3.4551 -2.2696 0.1392 H 1 ****1 0.0270 48 H 0.2141 9.5889 0.6474 H 1 ****1 0.0426 49 H 0.8258 9.3746 2.2700 H 1 ****1 0.0426 50 H -0.8796 9.6505 2.0086 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 1 27 1 30 3 28 1 31 6 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 @MOLECULE DC-LH-0001096 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3912 -1.0272 -0.1823 C.ar 1 ****1 -0.0545 2 C2 2.5377 0.3319 0.1289 C.ar 1 ****1 -0.0400 3 C3 1.3536 1.0987 0.2512 C.ar 1 ****1 -0.0327 4 C4 0.0643 0.5481 0.0920 C.ar 1 ****1 0.0833 5 C5 -0.0213 -0.8205 -0.1771 C.ar 1 ****1 0.1432 6 C6 1.1257 -1.5951 -0.3407 C.ar 1 ****1 -0.0178 7 N1 -1.1461 1.3082 0.2274 N.am 1 ****1 -0.2337 8 C7 -2.3818 0.6482 0.2767 C.2 1 ****1 0.2647 9 C8 -2.2591 -0.8814 0.4034 C.3 1 ****1 0.1736 10 O1 -1.2070 -1.4805 -0.3403 O.3 1 ****1 -0.4780 11 O2 -3.4765 1.2143 0.2848 O.2 1 ****1 -0.2708 12 C9 -1.0918 2.7352 0.2330 C.ar 1 ****1 0.0416 13 C10 -0.4091 3.4239 -0.7772 C.ar 1 ****1 -0.0392 14 C11 -0.2953 4.8187 -0.7519 C.ar 1 ****1 -0.0479 15 C12 -0.9027 5.5675 0.2601 C.ar 1 ****1 0.0370 16 C13 -1.5687 4.8801 1.2861 C.ar 1 ****1 -0.0479 17 C14 -1.7043 3.4817 1.2489 C.ar 1 ****1 -0.0392 18 C15 -0.8508 7.0610 0.3272 C.2 1 ****1 0.2461 19 O3 -0.7366 7.5611 1.4576 O.2 1 ****1 -0.2700 20 C16 3.9151 0.9929 0.3431 C.3 1 ****1 -0.0126 21 C17 5.1014 0.0155 0.1748 C.3 1 ****1 -0.0560 22 C18 4.1167 2.1395 -0.6715 C.3 1 ****1 -0.0560 23 C19 4.0107 1.5797 1.7694 C.3 1 ****1 -0.0560 24 N2 -0.9606 7.8536 -0.8203 N.am 1 ****1 -0.3036 25 C20 -3.5443 -1.5862 -0.0246 C.3 1 ****1 -0.0190 26 C21 -1.0673 7.3665 -2.1868 C.3 1 ****1 0.0031 27 C22 -0.7935 9.2935 -0.6864 C.3 1 ****1 0.0031 28 H 3.2309 -1.6163 -0.2961 H 1 ****1 0.0622 29 H 1.4372 2.1046 0.4663 H 1 ****1 0.0640 30 H 1.0390 -2.5951 -0.5804 H 1 ****1 0.0655 31 H -2.0466 -1.0108 1.4441 H 1 ****1 0.0829 32 H 0.0173 2.8941 -1.5534 H 1 ****1 0.0636 33 H 0.2433 5.2999 -1.4890 H 1 ****1 0.0626 34 H -1.9644 5.4088 2.0792 H 1 ****1 0.0626 35 H -2.2589 3.0012 1.9746 H 1 ****1 0.0636 36 H 5.0725 -0.4151 -0.8043 H 1 ****1 0.0238 37 H 5.0309 -0.7606 0.9080 H 1 ****1 0.0238 38 H 6.0217 0.5458 0.3041 H 1 ****1 0.0238 39 H 4.0535 1.7507 -1.6663 H 1 ****1 0.0238 40 H 5.0790 2.5828 -0.5223 H 1 ****1 0.0238 41 H 3.3571 2.8796 -0.5289 H 1 ****1 0.0238 42 H 3.8732 0.7977 2.4867 H 1 ****1 0.0238 43 H 3.2517 2.3222 1.9012 H 1 ****1 0.0238 44 H 4.9736 2.0254 1.9079 H 1 ****1 0.0238 45 H -3.7084 -1.4251 -1.0696 H 1 ****1 0.0270 46 H -4.3694 -1.1919 0.5310 H 1 ****1 0.0270 47 H -3.4557 -2.6356 0.1649 H 1 ****1 0.0270 48 H -1.1867 6.3032 -2.1781 H 1 ****1 0.0428 49 H -0.1793 7.6213 -2.7267 H 1 ****1 0.0428 50 H -1.9144 7.8166 -2.6608 H 1 ****1 0.0428 51 H -0.7253 9.5498 0.3503 H 1 ****1 0.0428 52 H -1.6337 9.7923 -1.1225 H 1 ****1 0.0428 53 H 0.1014 9.5969 -1.1884 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 24 27 1 30 1 28 1 31 3 29 1 32 6 30 1 33 9 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @MOLECULE DC-LH-0001097 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6358 -1.1697 -0.0604 C.ar 1 ****1 -0.0545 2 C2 2.7461 0.1746 0.3357 C.ar 1 ****1 -0.0400 3 C3 1.5509 0.9067 0.4521 C.ar 1 ****1 -0.0327 4 C4 0.2934 0.3506 0.1561 C.ar 1 ****1 0.0833 5 C5 0.2232 -1.0047 -0.1645 C.ar 1 ****1 0.1432 6 C6 1.3875 -1.7552 -0.3037 C.ar 1 ****1 -0.0178 7 N1 -0.9041 1.1217 0.1890 N.am 1 ****1 -0.2337 8 C7 -2.1472 0.4829 0.1687 C.2 1 ****1 0.2647 9 C8 -2.0395 -1.0448 0.3083 C.3 1 ****1 0.1736 10 O1 -0.9621 -1.6447 -0.4084 O.3 1 ****1 -0.4780 11 O2 -3.2327 1.0625 0.1087 O.2 1 ****1 -0.2708 12 C9 -0.8263 2.5343 0.0228 C.ar 1 ****1 0.0416 13 C10 -1.5097 3.3850 0.8973 C.ar 1 ****1 -0.0392 14 C11 -1.4320 4.7722 0.7388 C.ar 1 ****1 -0.0479 15 C12 -0.7061 5.3208 -0.3268 C.ar 1 ****1 0.0368 16 C13 -0.0253 4.4782 -1.2078 C.ar 1 ****1 -0.0479 17 C14 -0.0872 3.0927 -1.0337 C.ar 1 ****1 -0.0392 18 C15 -0.6242 6.7986 -0.5337 C.2 1 ****1 0.2441 19 O3 0.3572 7.2959 -1.0705 O.2 1 ****1 -0.2702 20 C16 4.1214 0.8223 0.5855 C.3 1 ****1 -0.0126 21 C17 4.0330 2.2995 1.0392 C.3 1 ****1 -0.0560 22 C18 4.8940 0.0582 1.6803 C.3 1 ****1 -0.0560 23 C19 4.9418 0.7943 -0.7213 C.3 1 ****1 -0.0560 24 N2 -1.7197 7.5188 -0.1012 N.am 1 ****1 -0.3116 25 C20 -3.3251 -1.7240 -0.1529 C.3 1 ****1 -0.0190 26 C21 -1.7933 8.9579 -0.2148 C.3 1 ****1 0.0091 27 C22 -2.3323 9.3974 -1.5630 C.3 1 ****1 -0.0495 28 H 3.4912 -1.7358 -0.1740 H 1 ****1 0.0622 29 H 1.5983 1.8885 0.7665 H 1 ****1 0.0640 30 H 1.3303 -2.7459 -0.5870 H 1 ****1 0.0655 31 H -1.8561 -1.1935 1.3519 H 1 ****1 0.0829 32 H -2.0744 2.9869 1.6639 H 1 ****1 0.0636 33 H -1.9110 5.3940 1.4089 H 1 ****1 0.0626 34 H 0.5225 4.8775 -1.9859 H 1 ****1 0.0626 35 H 0.4154 2.4732 -1.6883 H 1 ****1 0.0636 36 H 3.4691 2.3608 1.9465 H 1 ****1 0.0238 37 H 3.5502 2.8777 0.2793 H 1 ****1 0.0238 38 H 5.0187 2.6811 1.2055 H 1 ****1 0.0238 39 H 4.3313 0.0731 2.5903 H 1 ****1 0.0238 40 H 5.8428 0.5264 1.8400 H 1 ****1 0.0238 41 H 5.0438 -0.9548 1.3701 H 1 ****1 0.0238 42 H 4.4121 1.3227 -1.4863 H 1 ****1 0.0238 43 H 5.0916 -0.2201 -1.0268 H 1 ****1 0.0238 44 H 5.8905 1.2611 -0.5569 H 1 ****1 0.0238 45 H -2.4780 7.0349 0.2988 H 1 ****1 0.1490 46 H -3.4659 -1.5482 -1.1990 H 1 ****1 0.0270 47 H -4.1550 -1.3234 0.3909 H 1 ****1 0.0270 48 H -3.2563 -2.7767 0.0258 H 1 ****1 0.0270 49 H -0.8121 9.3647 -0.0863 H 1 ****1 0.0459 50 H -2.4633 9.3140 0.5397 H 1 ****1 0.0459 51 H -1.6792 9.0533 -2.3376 H 1 ****1 0.0245 52 H -2.3897 10.4654 -1.5932 H 1 ****1 0.0245 53 H -3.3081 8.9835 -1.7092 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 1 28 1 31 3 29 1 32 6 30 1 33 9 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 25 48 1 51 26 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 @MOLECULE DC-LH-0001098 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8312 -1.9417 -0.6502 C.ar 1 ****1 -0.0545 2 C2 3.0245 -0.7915 0.1385 C.ar 1 ****1 -0.0400 3 C3 1.8701 -0.1463 0.6338 C.ar 1 ****1 -0.0327 4 C4 0.5761 -0.5899 0.3366 C.ar 1 ****1 0.0833 5 C5 0.4423 -1.7930 -0.3968 C.ar 1 ****1 0.1432 6 C6 1.5521 -2.4400 -0.8991 C.ar 1 ****1 -0.0178 7 N1 -0.5930 0.1121 0.7420 N.am 1 ****1 -0.2337 8 C7 -1.8288 -0.4712 0.5185 C.2 1 ****1 0.2647 9 C8 -1.7669 -1.9878 0.2442 C.3 1 ****1 0.1736 10 O1 -0.7743 -2.3358 -0.7094 O.3 1 ****1 -0.4780 11 O2 -2.9181 0.1497 0.5897 O.2 1 ****1 -0.2708 12 C9 -0.5137 1.5028 0.9922 C.ar 1 ****1 0.0416 13 C10 -0.3353 2.4157 -0.0622 C.ar 1 ****1 -0.0392 14 C11 -0.3108 3.7930 0.2020 C.ar 1 ****1 -0.0479 15 C12 -0.4374 4.2987 1.5126 C.ar 1 ****1 0.0370 16 C13 -0.5163 3.3766 2.5589 C.ar 1 ****1 -0.0479 17 C14 -0.5859 1.9942 2.2965 C.ar 1 ****1 -0.0392 18 C15 -0.2907 5.7839 1.6700 C.2 1 ****1 0.2466 19 O3 0.5297 6.2944 0.9099 O.2 1 ****1 -0.2700 20 C16 4.4289 -0.2036 0.3784 C.3 1 ****1 -0.0126 21 C17 4.5540 0.4775 1.7622 C.3 1 ****1 -0.0560 22 C18 5.5483 -1.2674 0.2987 C.3 1 ****1 -0.0560 23 C19 4.7088 0.8550 -0.7061 C.3 1 ****1 -0.0560 24 N2 -1.0319 6.5709 2.5771 N.am 1 ****1 -0.2981 25 C20 -3.0857 -2.5678 -0.2224 C.3 1 ****1 -0.0190 26 C21 -2.0257 6.1250 3.5607 C.3 1 ****1 0.0121 27 C22 -3.4530 6.0464 3.0400 C.3 1 ****1 -0.0493 28 C23 -0.7447 8.0217 2.5628 C.3 1 ****1 0.0121 29 C24 -1.9424 8.9109 2.2491 C.3 1 ****1 -0.0493 30 H 3.6503 -2.4247 -1.0512 H 1 ****1 0.0622 31 H 1.9847 0.6830 1.2373 H 1 ****1 0.0640 32 H 1.4357 -3.2971 -1.4620 H 1 ****1 0.0655 33 H -1.5157 -2.4089 1.1952 H 1 ****1 0.0829 34 H -0.2226 2.0729 -1.0290 H 1 ****1 0.0636 35 H -0.1972 4.4534 -0.5828 H 1 ****1 0.0626 36 H -0.5238 3.7118 3.5349 H 1 ****1 0.0626 37 H -0.6922 1.3335 3.0822 H 1 ****1 0.0636 38 H 4.3632 -0.2408 2.5319 H 1 ****1 0.0238 39 H 3.8429 1.2739 1.8333 H 1 ****1 0.0238 40 H 5.5424 0.8706 1.8782 H 1 ****1 0.0238 41 H 5.3804 -2.0182 1.0423 H 1 ****1 0.0238 42 H 6.4961 -0.8014 0.4700 H 1 ****1 0.0238 43 H 5.5429 -1.7188 -0.6714 H 1 ****1 0.0238 44 H 3.9482 1.6070 -0.6753 H 1 ****1 0.0238 45 H 4.7097 0.3878 -1.6687 H 1 ****1 0.0238 46 H 5.6629 1.3052 -0.5273 H 1 ****1 0.0238 47 H -3.3424 -2.1503 -1.1735 H 1 ****1 0.0270 48 H -3.8502 -2.3327 0.4884 H 1 ****1 0.0270 49 H -2.9964 -3.6304 -0.3118 H 1 ****1 0.0270 50 H -2.0093 6.8092 4.3832 H 1 ****1 0.0462 51 H -1.7507 5.1275 3.8334 H 1 ****1 0.0462 52 H -3.7815 7.0228 2.7508 H 1 ****1 0.0245 53 H -4.0931 5.6681 3.8095 H 1 ****1 0.0245 54 H -3.4884 5.3929 2.1934 H 1 ****1 0.0245 55 H 0.0072 8.2042 1.8237 H 1 ****1 0.0462 56 H -0.4346 8.2757 3.5549 H 1 ****1 0.0462 57 H -2.2959 8.6979 1.2619 H 1 ****1 0.0245 58 H -1.6493 9.9383 2.3090 H 1 ****1 0.0245 59 H -2.7227 8.7208 2.9561 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 24 28 1 30 26 27 1 31 28 29 1 32 1 30 1 33 3 31 1 34 6 32 1 35 9 33 1 36 13 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 29 57 1 60 29 58 1 61 29 59 1 @MOLECULE DC-LH-0001099 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5908 -1.1563 -0.3539 C.ar 1 ****1 -0.0545 2 C2 2.7807 0.0885 0.2663 C.ar 1 ****1 -0.0400 3 C3 1.6227 0.8221 0.6068 C.ar 1 ****1 -0.0327 4 C4 0.3258 0.3686 0.2899 C.ar 1 ****1 0.0833 5 C5 0.1903 -0.9060 -0.2666 C.ar 1 ****1 0.1432 6 C6 1.3112 -1.6532 -0.6084 C.ar 1 ****1 -0.0178 7 N1 -0.8506 1.1549 0.5008 N.am 1 ****1 -0.2337 8 C7 -2.1146 0.5650 0.3484 C.2 1 ****1 0.2647 9 C8 -2.0486 -0.9673 0.2910 C.3 1 ****1 0.1736 10 O1 -1.0222 -1.4705 -0.5577 O.3 1 ****1 -0.4780 11 O2 -3.1813 1.1799 0.3210 O.2 1 ****1 -0.2708 12 C9 -0.7436 2.5719 0.5938 C.ar 1 ****1 0.0416 13 C10 -1.4548 3.2737 1.5766 C.ar 1 ****1 -0.0392 14 C11 -1.3480 4.6679 1.6748 C.ar 1 ****1 -0.0479 15 C12 -0.5545 5.3765 0.7646 C.ar 1 ****1 0.0368 16 C13 0.1382 4.6809 -0.2325 C.ar 1 ****1 -0.0479 17 C14 0.0389 3.2917 -0.3200 C.ar 1 ****1 -0.0392 18 C15 -0.3672 6.8545 0.8336 C.2 1 ****1 0.2441 19 O3 0.6382 7.3584 0.3583 O.2 1 ****1 -0.2702 20 C16 4.1829 0.6626 0.5502 C.3 1 ****1 -0.0126 21 C17 4.3666 2.0177 -0.1695 C.3 1 ****1 -0.0560 22 C18 4.3649 0.8768 2.0672 C.3 1 ****1 -0.0560 23 C19 5.3279 -0.2575 0.0669 C.3 1 ****1 -0.0560 24 N2 -1.3785 7.5764 1.4371 N.am 1 ****1 -0.3114 25 C20 -3.3645 -1.5758 -0.1792 C.3 1 ****1 -0.0190 26 C21 -1.3322 9.0231 1.5479 C.3 1 ****1 0.0116 27 C22 -0.1653 9.5477 2.3874 C.3 1 ****1 -0.0402 28 C23 -0.1843 9.0279 3.8169 C.3 1 ****1 -0.0639 29 H 3.4139 -1.7156 -0.6273 H 1 ****1 0.0622 30 H 1.7295 1.7200 1.1042 H 1 ****1 0.0640 31 H 1.1973 -2.5782 -1.0516 H 1 ****1 0.0655 32 H -1.8330 -1.2529 1.2994 H 1 ****1 0.0829 33 H -2.0623 2.7596 2.2337 H 1 ****1 0.0636 34 H -1.8548 5.1726 2.4187 H 1 ****1 0.0626 35 H 0.7250 5.1974 -0.9062 H 1 ****1 0.0626 36 H 0.5465 2.7892 -1.0648 H 1 ****1 0.0636 37 H 3.5929 2.6911 0.1351 H 1 ****1 0.0238 38 H 4.3141 1.8694 -1.2279 H 1 ****1 0.0238 39 H 5.3200 2.4309 0.0859 H 1 ****1 0.0238 40 H 3.5855 1.5117 2.4337 H 1 ****1 0.0238 41 H 5.3142 1.3348 2.2514 H 1 ****1 0.0238 42 H 4.3211 -0.0674 2.5685 H 1 ****1 0.0238 43 H 5.2300 -0.4261 -0.9852 H 1 ****1 0.0238 44 H 5.2764 -1.1927 0.5843 H 1 ****1 0.0238 45 H 6.2695 0.2096 0.2672 H 1 ****1 0.0238 46 H -2.1549 7.0948 1.8036 H 1 ****1 0.1490 47 H -3.5560 -1.2753 -1.1881 H 1 ****1 0.0270 48 H -4.1597 -1.2365 0.4512 H 1 ****1 0.0270 49 H -3.3014 -2.6429 -0.1307 H 1 ****1 0.0270 50 H -2.2451 9.3552 1.9965 H 1 ****1 0.0462 51 H -1.1961 9.4045 0.5575 H 1 ****1 0.0462 52 H -0.2156 10.6162 2.4118 H 1 ****1 0.0278 53 H 0.7390 9.2021 1.9318 H 1 ****1 0.0278 54 H -1.0787 9.3562 4.3040 H 1 ****1 0.0230 55 H 0.6675 9.4036 4.3444 H 1 ****1 0.0230 56 H -0.1550 7.9584 3.8080 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 1 29 1 32 3 30 1 33 6 31 1 34 9 32 1 35 13 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 21 37 1 40 21 38 1 41 21 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 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 28 55 1 58 28 56 1 @MOLECULE DC-LH-0001100 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5065 -0.9793 -0.2650 C.ar 1 ****1 -0.0545 2 C2 2.6718 0.3489 0.1603 C.ar 1 ****1 -0.0400 3 C3 1.5052 1.1352 0.2789 C.ar 1 ****1 -0.0327 4 C4 0.2223 0.6226 -0.0020 C.ar 1 ****1 0.0833 5 C5 0.1065 -0.7286 -0.3362 C.ar 1 ****1 0.1432 6 C6 1.2393 -1.5141 -0.5099 C.ar 1 ****1 -0.0178 7 N1 -0.9632 1.4164 0.0699 N.am 1 ****1 -0.2337 8 C7 -2.2185 0.7896 0.0816 C.2 1 ****1 0.2647 9 C8 -2.1197 -0.7350 0.2510 C.3 1 ****1 0.1736 10 O1 -1.1015 -1.3388 -0.5444 O.3 1 ****1 -0.4780 11 O2 -3.3004 1.3745 0.0214 O.2 1 ****1 -0.2708 12 C9 -0.8700 2.8285 -0.0898 C.ar 1 ****1 0.0416 13 C10 -0.1070 3.3774 -1.1332 C.ar 1 ****1 -0.0392 14 C11 -0.0359 4.7599 -1.3154 C.ar 1 ****1 -0.0479 15 C12 -0.7335 5.6155 -0.4553 C.ar 1 ****1 0.0368 16 C13 -1.4824 5.0787 0.5970 C.ar 1 ****1 -0.0479 17 C14 -1.5684 3.6911 0.7643 C.ar 1 ****1 -0.0392 18 C15 -0.6956 7.0957 -0.6338 C.2 1 ****1 0.2443 19 O3 -0.8083 7.8439 0.3233 O.2 1 ****1 -0.2702 20 C16 4.0547 0.9401 0.5004 C.3 1 ****1 -0.0126 21 C17 4.0794 1.4154 1.9698 C.3 1 ****1 -0.0560 22 C18 5.2088 -0.0746 0.3305 C.3 1 ****1 -0.0560 23 C19 4.3694 2.1426 -0.4155 C.3 1 ****1 -0.0560 24 N2 -0.5629 7.5223 -1.9386 N.am 1 ****1 -0.3090 25 C20 -3.4337 -1.4285 -0.0892 C.3 1 ****1 -0.0190 26 C21 -0.5794 8.9269 -2.2919 C.3 1 ****1 0.0178 27 C22 -0.4211 9.1284 -3.7976 C.3 1 ****1 -0.0469 28 C23 -1.5808 8.5476 -4.5984 C.3 1 ****1 -0.0469 29 H 3.3396 -1.5734 -0.3996 H 1 ****1 0.0622 30 H 1.5946 2.1178 0.5812 H 1 ****1 0.0640 31 H 1.1445 -2.4938 -0.8201 H 1 ****1 0.0655 32 H -1.8736 -0.8666 1.2839 H 1 ****1 0.0829 33 H 0.4070 2.7516 -1.7729 H 1 ****1 0.0636 34 H 0.5309 5.1506 -2.0841 H 1 ****1 0.0626 35 H -1.9731 5.7072 1.2522 H 1 ****1 0.0626 36 H -2.1504 3.3014 1.5222 H 1 ****1 0.0636 37 H 3.8625 0.5901 2.6153 H 1 ****1 0.0238 38 H 3.3444 2.1803 2.1096 H 1 ****1 0.0238 39 H 5.0484 1.8050 2.2023 H 1 ****1 0.0238 40 H 5.0285 -0.9271 0.9515 H 1 ****1 0.0238 41 H 6.1324 0.3849 0.6149 H 1 ****1 0.0238 42 H 5.2644 -0.3837 -0.6924 H 1 ****1 0.0238 43 H 3.5911 2.8715 -0.3272 H 1 ****1 0.0238 44 H 4.4336 1.8105 -1.4307 H 1 ****1 0.0238 45 H 5.3016 2.5790 -0.1234 H 1 ****1 0.0238 46 H -0.4538 6.8520 -2.6513 H 1 ****1 0.1493 47 H -3.6564 -1.2821 -1.1255 H 1 ****1 0.0270 48 H -4.2202 -1.0146 0.5066 H 1 ****1 0.0270 49 H -3.3469 -2.4758 0.1124 H 1 ****1 0.0270 50 H -0.4257 9.4708 -1.3833 H 1 ****1 0.0493 51 H -0.7255 8.2399 -4.3103 H 1 ****1 0.0247 52 H 0.6037 9.3373 -4.0237 H 1 ****1 0.0247 53 H -1.0305 9.9491 -4.1136 H 1 ****1 0.0247 54 H -1.2249 7.6191 -4.9934 H 1 ****1 0.0247 55 H -1.2910 9.3463 -5.2488 H 1 ****1 0.0247 56 H -2.6477 8.5179 -4.5235 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 26 28 1 31 1 29 1 32 3 30 1 33 6 31 1 34 9 32 1 35 13 33 1 36 14 34 1 37 16 35 1 38 17 36 1 39 21 37 1 40 21 38 1 41 21 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 48 24 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 27 51 1 54 27 52 1 55 27 53 1 56 28 54 1 57 28 55 1 58 28 56 1 @MOLECULE DC-LH-0001101 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4273 -0.8872 -0.2677 C.ar 1 ****1 -0.0545 2 C2 2.5806 0.4518 0.1267 C.ar 1 ****1 -0.0400 3 C3 1.4077 1.2354 0.2153 C.ar 1 ****1 -0.0327 4 C4 0.1291 0.7060 -0.0609 C.ar 1 ****1 0.0833 5 C5 0.0294 -0.6558 -0.3562 C.ar 1 ****1 0.1432 6 C6 1.1672 -1.4376 -0.5040 C.ar 1 ****1 -0.0178 7 N1 -1.0715 1.4832 -0.0107 N.am 1 ****1 -0.2337 8 C7 -2.3131 0.8337 0.0780 C.2 1 ****1 0.2647 9 C8 -2.1812 -0.6881 0.2651 C.3 1 ****1 0.1736 10 O1 -1.1718 -1.2838 -0.5457 O.3 1 ****1 -0.4780 11 O2 -3.4074 1.3987 0.0765 O.2 1 ****1 -0.2708 12 C9 -0.9948 2.8975 -0.1742 C.ar 1 ****1 0.0416 13 C10 -1.6998 3.7539 0.6790 C.ar 1 ****1 -0.0392 14 C11 -1.5410 5.1421 0.5798 C.ar 1 ****1 -0.0479 15 C12 -0.6834 5.6906 -0.3836 C.ar 1 ****1 0.0368 16 C13 -0.0644 4.8475 -1.3094 C.ar 1 ****1 -0.0479 17 C14 -0.2164 3.4609 -1.2003 C.ar 1 ****1 -0.0392 18 C15 -0.3746 7.1534 -0.4194 C.2 1 ****1 0.2441 19 O3 -0.0749 7.7078 -1.4643 O.2 1 ****1 -0.2702 20 C16 3.9614 1.0495 0.4661 C.3 1 ****1 -0.0126 21 C17 3.9783 1.5235 1.9358 C.3 1 ****1 -0.0560 22 C18 5.1209 0.0398 0.2931 C.3 1 ****1 -0.0560 23 C19 4.2756 2.2526 -0.4479 C.3 1 ****1 -0.0560 24 N2 -0.3771 7.7754 0.8111 N.am 1 ****1 -0.3111 25 C20 -3.4858 -1.4166 -0.0343 C.3 1 ****1 -0.0190 26 C21 -0.0220 9.1675 0.9810 C.3 1 ****1 0.0147 27 C22 -0.1133 9.5338 2.4342 C.3 1 ****1 -0.0254 28 C23 -1.4365 9.4691 3.1584 C.3 1 ****1 -0.0485 29 C24 -0.7942 10.8021 2.8984 C.3 1 ****1 -0.0485 30 H 3.2656 -1.4775 -0.3853 H 1 ****1 0.0622 31 H 1.4889 2.2266 0.4908 H 1 ****1 0.0640 32 H 1.0808 -2.4257 -0.7887 H 1 ****1 0.0655 33 H -1.9101 -0.7958 1.2946 H 1 ****1 0.0829 34 H -2.3406 3.3603 1.3857 H 1 ****1 0.0636 35 H -2.0586 5.7646 1.2198 H 1 ****1 0.0626 36 H 0.5041 5.2466 -2.0727 H 1 ****1 0.0626 37 H 0.2495 2.8429 -1.8829 H 1 ****1 0.0636 38 H 3.7615 0.6968 2.5797 H 1 ****1 0.0238 39 H 3.2402 2.2858 2.0733 H 1 ****1 0.0238 40 H 4.9451 1.9162 2.1728 H 1 ****1 0.0238 41 H 4.9445 -0.8153 0.9117 H 1 ****1 0.0238 42 H 6.0424 0.5026 0.5787 H 1 ****1 0.0238 43 H 5.1776 -0.2662 -0.7306 H 1 ****1 0.0238 44 H 3.4960 2.9803 -0.3602 H 1 ****1 0.0238 45 H 4.3419 1.9215 -1.4632 H 1 ****1 0.0238 46 H 5.2067 2.6903 -0.1539 H 1 ****1 0.0238 47 H -0.6304 7.2516 1.6053 H 1 ****1 0.1490 48 H -3.7340 -1.2936 -1.0678 H 1 ****1 0.0270 49 H -4.2685 -1.0099 0.5714 H 1 ****1 0.0270 50 H -3.3709 -2.4579 0.1834 H 1 ****1 0.0270 51 H -0.6948 9.7785 0.4163 H 1 ****1 0.0465 52 H 0.9784 9.3249 0.6358 H 1 ****1 0.0465 53 H 0.8592 9.1099 2.5735 H 1 ****1 0.0316 54 H -1.4816 9.0832 4.1554 H 1 ****1 0.0269 55 H -2.3926 9.0377 2.9470 H 1 ****1 0.0269 56 H -0.3816 11.3642 3.7099 H 1 ****1 0.0269 57 H -1.1032 11.7108 2.4255 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 27 1 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 13 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 21 38 1 42 21 39 1 43 21 40 1 44 22 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 @MOLECULE DC-LH-0001102 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7717 -1.5632 -0.1024 C.ar 1 ****1 -0.0545 2 C2 2.9316 -0.2852 0.4566 C.ar 1 ****1 -0.0400 3 C3 1.7632 0.4828 0.6507 C.ar 1 ****1 -0.0327 4 C4 0.4848 0.0098 0.2928 C.ar 1 ****1 0.0833 5 C5 0.3730 -1.2913 -0.2004 C.ar 1 ****1 0.1432 6 C6 1.5075 -2.0621 -0.4264 C.ar 1 ****1 -0.0178 7 N1 -0.6977 0.7923 0.4427 N.am 1 ****1 -0.2337 8 C7 -1.9571 0.1856 0.3572 C.2 1 ****1 0.2647 9 C8 -1.8862 -1.3496 0.2719 C.3 1 ****1 0.1736 10 O1 -0.8264 -1.8604 -0.5309 O.3 1 ****1 -0.4780 11 O2 -3.0301 0.7891 0.4095 O.2 1 ****1 -0.2708 12 C9 -0.5892 2.2089 0.5023 C.ar 1 ****1 0.0416 13 C10 -1.2002 2.9179 1.5408 C.ar 1 ****1 -0.0392 14 C11 -1.0728 4.3088 1.6158 C.ar 1 ****1 -0.0479 15 C12 -0.3842 5.0120 0.6281 C.ar 1 ****1 0.0368 16 C13 0.2147 4.3106 -0.4298 C.ar 1 ****1 -0.0479 17 C14 0.1147 2.9155 -0.4859 C.ar 1 ****1 -0.0392 18 C15 -0.2443 6.5020 0.6591 C.2 1 ****1 0.2443 19 O3 0.6986 7.0495 0.0977 O.2 1 ****1 -0.2702 20 C16 4.3106 0.2828 0.8457 C.3 1 ****1 -0.0126 21 C17 4.5836 1.5939 0.0764 C.3 1 ****1 -0.0560 22 C18 4.3549 0.5805 2.3602 C.3 1 ****1 -0.0560 23 C19 5.4782 -0.6794 0.5299 C.3 1 ****1 -0.0560 24 N2 -1.2578 7.1737 1.3272 N.am 1 ****1 -0.3085 25 C20 -3.1833 -1.9367 -0.2765 C.3 1 ****1 -0.0190 26 C21 -1.2749 8.5940 1.4681 C.3 1 ****1 0.0235 27 C22 -0.6792 9.2226 2.6960 C.3 1 ****1 -0.0328 28 C23 -2.1665 9.2381 2.4979 C.3 1 ****1 -0.0328 29 H 3.6052 -2.1460 -0.2777 H 1 ****1 0.0622 30 H 1.8480 1.4225 1.0688 H 1 ****1 0.0640 31 H 1.4156 -3.0055 -0.8346 H 1 ****1 0.0655 32 H -1.7086 -1.6459 1.2846 H 1 ****1 0.0829 33 H -1.7477 2.4129 2.2551 H 1 ****1 0.0636 34 H -1.4919 4.8189 2.4090 H 1 ****1 0.0626 35 H 0.7276 4.8223 -1.1647 H 1 ****1 0.0626 36 H 0.5625 2.4016 -1.2607 H 1 ****1 0.0636 37 H 3.7949 2.2910 0.2684 H 1 ****1 0.0238 38 H 4.6307 1.3887 -0.9727 H 1 ****1 0.0238 39 H 5.5144 2.0104 0.4005 H 1 ****1 0.0238 40 H 3.5575 1.2465 2.6163 H 1 ****1 0.0238 41 H 5.2918 1.0344 2.6073 H 1 ****1 0.0238 42 H 4.2460 -0.3330 2.9066 H 1 ****1 0.0238 43 H 5.4787 -0.9086 -0.5153 H 1 ****1 0.0238 44 H 5.3591 -1.5815 1.0928 H 1 ****1 0.0238 45 H 6.4050 -0.2141 0.7935 H 1 ****1 0.0238 46 H -1.9938 6.6505 1.7194 H 1 ****1 0.1493 47 H -3.3206 -1.6158 -1.2879 H 1 ****1 0.0270 48 H -4.0066 -1.6011 0.3190 H 1 ****1 0.0270 49 H -3.1326 -3.0051 -0.2451 H 1 ****1 0.0270 50 H -1.1370 8.7063 0.4129 H 1 ****1 0.0498 51 H -0.1197 10.1309 2.6135 H 1 ****1 0.0284 52 H -0.0242 8.8887 3.4734 H 1 ****1 0.0284 53 H -2.6669 10.1568 2.2731 H 1 ****1 0.0284 54 H -3.0102 8.9198 3.0740 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 26 1 32 1 29 1 33 3 30 1 34 6 31 1 35 9 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 21 37 1 41 21 38 1 42 21 39 1 43 22 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 @MOLECULE DC-LH-0001103 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6843 -1.2484 -0.0325 C.ar 1 ****1 -0.0545 2 C2 2.8279 0.0672 0.4386 C.ar 1 ****1 -0.0400 3 C3 1.6510 0.8266 0.5762 C.ar 1 ****1 -0.0327 4 C4 0.3872 0.3200 0.2195 C.ar 1 ****1 0.0833 5 C5 0.2805 -1.0209 -0.1493 C.ar 1 ****1 0.1432 6 C6 1.4248 -1.7928 -0.3082 C.ar 1 ****1 -0.0178 7 N1 -0.7808 1.1340 0.2140 N.am 1 ****1 -0.2337 8 C7 -2.0442 0.5376 0.1120 C.2 1 ****1 0.2647 9 C8 -1.9953 -0.9932 0.2585 C.3 1 ****1 0.1736 10 O1 -0.9165 -1.6212 -0.4322 O.3 1 ****1 -0.4780 11 O2 -3.1036 1.1522 -0.0175 O.2 1 ****1 -0.2708 12 C9 -0.6369 2.5372 0.0162 C.ar 1 ****1 0.0416 13 C10 -1.3387 3.4397 0.8212 C.ar 1 ****1 -0.0392 14 C11 -1.2328 4.8202 0.6017 C.ar 1 ****1 -0.0479 15 C12 -0.4084 5.3153 -0.4150 C.ar 1 ****1 0.0368 16 C13 0.2887 4.4128 -1.2284 C.ar 1 ****1 -0.0479 17 C14 0.1668 3.0351 -1.0217 C.ar 1 ****1 -0.0392 18 C15 -0.2876 6.7750 -0.7320 C.2 1 ****1 0.2443 19 O3 0.0764 7.1269 -1.8395 O.2 1 ****1 -0.2702 20 C16 4.1968 0.7072 0.7393 C.3 1 ****1 -0.0126 21 C17 4.3778 1.9635 -0.1437 C.3 1 ****1 -0.0560 22 C18 4.3067 1.1348 2.2194 C.3 1 ****1 -0.0560 23 C19 5.3785 -0.2450 0.4551 C.3 1 ****1 -0.0560 24 N2 -0.5877 7.6658 0.2889 N.am 1 ****1 -0.3085 25 C20 -3.2865 -1.6408 -0.2321 C.3 1 ****1 -0.0190 26 C21 -0.4527 9.0998 0.0859 C.3 1 ****1 0.0234 27 C22 0.9553 9.6275 0.4196 C.3 1 ****1 -0.0345 28 C23 0.7639 10.6380 1.5473 C.3 1 ****1 -0.0513 29 C24 -0.6427 11.1642 1.3230 C.3 1 ****1 -0.0513 30 C25 -1.4162 9.9029 0.9696 C.3 1 ****1 -0.0345 31 H 3.5265 -1.8266 -0.1785 H 1 ****1 0.0622 32 H 1.7168 1.7860 0.9508 H 1 ****1 0.0640 33 H 1.3458 -2.7701 -0.6302 H 1 ****1 0.0655 34 H -1.8532 -1.1450 1.3081 H 1 ****1 0.0829 35 H -1.9392 3.0869 1.5827 H 1 ****1 0.0636 36 H -1.7664 5.4757 1.1938 H 1 ****1 0.0626 37 H 0.8957 4.7666 -1.9843 H 1 ****1 0.0626 38 H 0.6719 2.3788 -1.6374 H 1 ****1 0.0636 39 H 3.5704 2.6430 0.0331 H 1 ****1 0.0238 40 H 4.3836 1.6770 -1.1747 H 1 ****1 0.0238 41 H 5.3046 2.4398 0.0994 H 1 ****1 0.0238 42 H 3.5026 1.7986 2.4596 H 1 ****1 0.0238 43 H 5.2402 1.6330 2.3784 H 1 ****1 0.0238 44 H 4.2534 0.2689 2.8457 H 1 ****1 0.0238 45 H 5.3401 -0.5667 -0.5647 H 1 ****1 0.0238 46 H 5.3138 -1.0962 1.1002 H 1 ****1 0.0238 47 H 6.3006 0.2679 0.6328 H 1 ****1 0.0238 48 H -0.8951 7.3237 1.1594 H 1 ****1 0.1493 49 H -3.3949 -1.4690 -1.2827 H 1 ****1 0.0270 50 H -4.1192 -1.2139 0.2869 H 1 ****1 0.0270 51 H -3.2511 -2.6936 -0.0446 H 1 ****1 0.0270 52 H -0.6684 9.2334 -0.9536 H 1 ****1 0.0498 53 H 1.3880 10.1019 -0.4364 H 1 ****1 0.0283 54 H 1.6147 8.8357 0.7078 H 1 ****1 0.0283 55 H 1.4825 11.4278 1.4782 H 1 ****1 0.0266 56 H 0.8959 10.2069 2.5177 H 1 ****1 0.0266 57 H -0.6673 11.8703 0.5194 H 1 ****1 0.0266 58 H -1.0418 11.6857 2.1677 H 1 ****1 0.0266 59 H -2.3099 10.1445 0.4331 H 1 ****1 0.0283 60 H -1.7252 9.3574 1.8367 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 26 1 34 1 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 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 59 1 63 30 60 1 @MOLECULE DC-LH-0001104 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8682 -1.4032 -0.1093 C.ar 1 ****1 -0.0545 2 C2 3.0398 -0.0389 0.1732 C.ar 1 ****1 -0.0400 3 C3 1.8733 0.7427 0.2866 C.ar 1 ****1 -0.0327 4 C4 0.5887 0.2284 0.0329 C.ar 1 ****1 0.0833 5 C5 0.4647 -1.1388 -0.2158 C.ar 1 ****1 0.1432 6 C6 1.5946 -1.9482 -0.2999 C.ar 1 ****1 -0.0178 7 N1 -0.5800 1.0487 0.0392 N.am 1 ****1 -0.2337 8 C7 -1.8472 0.4562 0.0262 C.2 1 ****1 0.2647 9 C8 -1.8061 -1.0711 0.2212 C.3 1 ****1 0.1736 10 O1 -0.7393 -1.7495 -0.4335 O.3 1 ****1 -0.4780 11 O2 -2.9079 1.0764 -0.0640 O.2 1 ****1 -0.2708 12 C9 -0.4435 2.4594 -0.1218 C.ar 1 ****1 0.0416 13 C10 -1.0649 3.3420 0.7703 C.ar 1 ****1 -0.0392 14 C11 -0.8847 4.7299 0.6455 C.ar 1 ****1 -0.0479 15 C12 -0.1068 5.2524 -0.3992 C.ar 1 ****1 0.0368 16 C13 0.4906 4.3704 -1.3070 C.ar 1 ****1 -0.0479 17 C14 0.3198 2.9892 -1.1735 C.ar 1 ****1 -0.0392 18 C15 0.1629 6.7166 -0.5732 C.2 1 ****1 0.2443 19 O3 1.1801 7.0953 -1.1335 O.2 1 ****1 -0.2702 20 C16 4.4326 0.5866 0.3783 C.3 1 ****1 -0.0126 21 C17 4.4754 2.0766 -0.0440 C.3 1 ****1 -0.0560 22 C18 4.8018 0.4879 1.8694 C.3 1 ****1 -0.0560 23 C19 5.5259 -0.1225 -0.4536 C.3 1 ****1 -0.0560 24 N2 -0.8037 7.5761 -0.0841 N.am 1 ****1 -0.3085 25 C20 -3.1014 -1.7220 -0.2550 C.3 1 ****1 -0.0190 26 C21 -0.6887 9.0319 -0.1965 C.3 1 ****1 0.0234 27 C22 -1.4425 9.7062 0.9571 C.3 1 ****1 -0.0345 28 C23 -2.9628 9.6376 0.7976 C.3 1 ****1 -0.0514 29 C24 -3.4225 10.1531 -0.5625 C.3 1 ****1 -0.0529 30 C25 -2.6972 9.4522 -1.7070 C.3 1 ****1 -0.0514 31 C26 -1.1810 9.5603 -1.5537 C.3 1 ****1 -0.0345 32 H 3.6966 -2.0148 -0.1775 H 1 ****1 0.0622 33 H 1.9647 1.7317 0.5669 H 1 ****1 0.0640 34 H 1.4916 -2.9546 -0.5039 H 1 ****1 0.0655 35 H -1.6579 -1.1749 1.2758 H 1 ****1 0.0829 36 H -1.6606 2.9696 1.5263 H 1 ****1 0.0636 37 H -1.3267 5.3682 1.3254 H 1 ****1 0.0626 38 H 1.0621 4.7427 -2.0815 H 1 ****1 0.0626 39 H 0.7598 2.3523 -1.8559 H 1 ****1 0.0636 40 H 3.7353 2.6234 0.5020 H 1 ****1 0.0238 41 H 4.2764 2.1560 -1.0923 H 1 ****1 0.0238 42 H 5.4440 2.4793 0.1667 H 1 ****1 0.0238 43 H 4.0514 0.9758 2.4557 H 1 ****1 0.0238 44 H 5.7472 0.9609 2.0349 H 1 ****1 0.0238 45 H 4.8634 -0.5417 2.1542 H 1 ****1 0.0238 46 H 5.2797 -0.0602 -1.4930 H 1 ****1 0.0238 47 H 5.5855 -1.1503 -0.1621 H 1 ****1 0.0238 48 H 6.4692 0.3523 -0.2814 H 1 ****1 0.0238 49 H -1.5981 7.1957 0.3556 H 1 ****1 0.1493 50 H -3.1995 -1.5892 -1.3122 H 1 ****1 0.0270 51 H -3.9329 -1.2659 0.2404 H 1 ****1 0.0270 52 H -3.0800 -2.7672 -0.0272 H 1 ****1 0.0270 53 H 0.3508 9.2779 -0.1333 H 1 ****1 0.0498 54 H -1.1502 10.7346 1.0007 H 1 ****1 0.0283 55 H -1.1905 9.1814 1.8548 H 1 ****1 0.0283 56 H -3.4169 10.2318 1.5629 H 1 ****1 0.0266 57 H -3.2557 8.6115 0.8765 H 1 ****1 0.0266 58 H -3.2263 11.2035 -0.6194 H 1 ****1 0.0265 59 H -4.4691 9.9523 -0.6586 H 1 ****1 0.0265 60 H -2.9869 9.9049 -2.6322 H 1 ****1 0.0266 61 H -2.9647 8.4163 -1.6916 H 1 ****1 0.0266 62 H -0.8991 10.5885 -1.6446 H 1 ****1 0.0283 63 H -0.7327 8.9611 -2.3185 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 31 26 1 35 1 32 1 36 3 33 1 37 6 34 1 38 9 35 1 39 13 36 1 40 14 37 1 41 16 38 1 42 17 39 1 43 21 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 27 54 1 58 27 55 1 59 28 56 1 60 28 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 31 62 1 66 31 63 1 @MOLECULE DC-LH-0001105 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4795 -1.0464 -0.1813 C.ar 1 ****1 -0.0545 2 C2 2.5614 0.3006 0.2073 C.ar 1 ****1 -0.0400 3 C3 1.3466 1.0037 0.3472 C.ar 1 ****1 -0.0327 4 C4 0.0909 0.4039 0.1375 C.ar 1 ****1 0.0833 5 C5 0.0581 -0.9556 -0.1754 C.ar 1 ****1 0.1432 6 C6 1.2390 -1.6692 -0.3625 C.ar 1 ****1 -0.0178 7 N1 -1.1366 1.1226 0.2672 N.am 1 ****1 -0.2337 8 C7 -2.3512 0.4300 0.2956 C.2 1 ****1 0.2647 9 C8 -2.1823 -1.0950 0.3889 C.3 1 ****1 0.1736 10 O1 -1.1066 -1.6471 -0.3634 O.3 1 ****1 -0.4780 11 O2 -3.4610 0.9650 0.3107 O.2 1 ****1 -0.2708 12 C9 -1.1295 2.5459 0.2260 C.ar 1 ****1 0.0416 13 C10 -0.5119 3.2224 -0.8341 C.ar 1 ****1 -0.0392 14 C11 -0.5300 4.6203 -0.9006 C.ar 1 ****1 -0.0479 15 C12 -1.1087 5.3787 0.1206 C.ar 1 ****1 0.0370 16 C13 -1.7567 4.6980 1.1643 C.ar 1 ****1 -0.0479 17 C14 -1.7847 3.2959 1.2074 C.ar 1 ****1 -0.0392 18 C15 -1.1478 6.8759 0.1249 C.2 1 ****1 0.2466 19 O3 -2.0923 7.4194 0.7035 O.2 1 ****1 -0.2700 20 C16 3.9145 1.0032 0.4334 C.3 1 ****1 -0.0126 21 C17 4.4082 1.5630 -0.9146 C.3 1 ****1 -0.0560 22 C18 3.8078 2.1775 1.4366 C.3 1 ****1 -0.0560 23 C19 4.9904 0.0469 0.9955 C.3 1 ****1 -0.0560 24 N2 -0.1459 7.6305 -0.4715 N.am 1 ****1 -0.2975 25 C20 -3.4535 -1.8095 -0.0610 C.3 1 ****1 -0.0190 26 C21 -0.2099 9.0848 -0.4202 C.3 1 ****1 0.0150 27 C22 0.9341 9.5539 -1.3078 C.3 1 ****1 -0.0357 28 C23 1.9722 8.4573 -1.1198 C.3 1 ****1 -0.0357 29 C24 1.1188 7.1992 -1.0506 C.3 1 ****1 0.0150 30 H 3.3463 -1.5848 -0.3356 H 1 ****1 0.0622 31 H 1.3801 1.9999 0.6146 H 1 ****1 0.0640 32 H 1.1994 -2.6634 -0.6364 H 1 ****1 0.0655 33 H -1.9627 -1.2546 1.4239 H 1 ****1 0.0829 34 H -0.0377 2.6831 -1.5752 H 1 ****1 0.0636 35 H -0.1105 5.0970 -1.7141 H 1 ****1 0.0626 36 H -2.2199 5.2380 1.9119 H 1 ****1 0.0626 37 H -2.2914 2.8156 1.9674 H 1 ****1 0.0636 38 H 3.6720 2.2278 -1.3159 H 1 ****1 0.0238 39 H 4.5704 0.7559 -1.5981 H 1 ****1 0.0238 40 H 5.3251 2.0942 -0.7659 H 1 ****1 0.0238 41 H 3.0716 2.8740 1.0934 H 1 ****1 0.0238 42 H 4.7553 2.6687 1.5129 H 1 ****1 0.0238 43 H 3.5227 1.8014 2.3969 H 1 ****1 0.0238 44 H 5.1050 -0.7880 0.3363 H 1 ****1 0.0238 45 H 4.6892 -0.3003 1.9618 H 1 ****1 0.0238 46 H 5.9219 0.5669 1.0777 H 1 ****1 0.0238 47 H -3.6231 -1.6155 -1.0996 H 1 ****1 0.0270 48 H -4.2849 -1.4510 0.5091 H 1 ****1 0.0270 49 H -3.3438 -2.8628 0.0918 H 1 ****1 0.0270 50 H -0.0767 9.4332 0.5827 H 1 ****1 0.0465 51 H -1.1567 9.4600 -0.7484 H 1 ****1 0.0465 52 H 1.3106 10.5016 -0.9837 H 1 ****1 0.0281 53 H 0.6485 9.6986 -2.3287 H 1 ****1 0.0281 54 H 2.5245 8.5995 -0.2145 H 1 ****1 0.0281 55 H 2.7075 8.4301 -1.8968 H 1 ****1 0.0281 56 H 1.5847 6.4629 -0.4296 H 1 ****1 0.0465 57 H 0.9868 6.7507 -2.0131 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 24 1 33 1 30 1 34 3 31 1 35 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C.ar 1 ****1 -0.0479 15 C12 -1.1940 5.5090 -0.0151 C.ar 1 ****1 0.0370 16 C13 -1.8359 4.8493 1.0418 C.ar 1 ****1 -0.0479 17 C14 -1.8348 3.4532 1.1130 C.ar 1 ****1 -0.0392 18 C15 -1.3086 6.9922 -0.0900 C.2 1 ****1 0.2466 19 O3 -2.3428 7.4951 0.3432 O.2 1 ****1 -0.2700 20 C16 3.8763 1.0778 0.4443 C.3 1 ****1 -0.0126 21 C17 4.3621 1.6914 -0.8827 C.3 1 ****1 -0.0560 22 C18 3.8034 2.2025 1.5052 C.3 1 ****1 -0.0560 23 C19 4.9445 0.0786 0.9463 C.3 1 ****1 -0.0560 24 N2 -0.2832 7.7632 -0.6625 N.am 1 ****1 -0.2975 25 C20 -3.5290 -1.6333 -0.0596 C.3 1 ****1 -0.0190 26 C21 -0.5450 9.2020 -0.7379 C.3 1 ****1 0.0150 27 C22 0.2655 9.8834 -1.8361 C.3 1 ****1 -0.0371 28 C23 1.7482 9.5453 -1.7291 C.3 1 ****1 -0.0502 29 C24 1.9430 8.0326 -1.7014 C.3 1 ****1 -0.0371 30 C25 1.1352 7.4040 -0.5690 C.3 1 ****1 0.0150 31 H 3.2670 -1.4903 -0.3359 H 1 ****1 0.0622 32 H 1.3530 2.1316 0.5786 H 1 ****1 0.0640 33 H 1.1115 -2.5393 -0.6521 H 1 ****1 0.0655 34 H -2.0261 -1.0708 1.4042 H 1 ****1 0.0829 35 H -0.0406 2.8113 -1.6426 H 1 ****1 0.0636 36 H -0.1615 5.2255 -1.8351 H 1 ****1 0.0626 37 H -2.3133 5.3986 1.7735 H 1 ****1 0.0626 38 H -2.3337 2.9775 1.8810 H 1 ****1 0.0636 39 H 3.6322 2.3860 -1.2428 H 1 ****1 0.0238 40 H 4.5019 0.9144 -1.6049 H 1 ****1 0.0238 41 H 5.2897 2.2001 -0.7220 H 1 ****1 0.0238 42 H 3.0747 2.9271 1.2073 H 1 ****1 0.0238 43 H 4.7602 2.6737 1.5918 H 1 ****1 0.0238 44 H 3.5250 1.7842 2.4499 H 1 ****1 0.0238 45 H 5.0374 -0.7256 0.2465 H 1 ****1 0.0238 46 H 4.6500 -0.3098 1.8988 H 1 ****1 0.0238 47 H 5.8852 0.5796 1.0408 H 1 ****1 0.0238 48 H -3.7049 -1.4559 -1.1000 H 1 ****1 0.0270 49 H -4.3523 -1.2567 0.5106 H 1 ****1 0.0270 50 H -3.4284 -2.6848 0.1108 H 1 ****1 0.0270 51 H -0.2927 9.6470 0.2019 H 1 ****1 0.0464 52 H -1.5817 9.3335 -0.9679 H 1 ****1 0.0464 53 H 0.1437 10.9430 -1.7512 H 1 ****1 0.0280 54 H -0.0908 9.5330 -2.7822 H 1 ****1 0.0280 55 H 2.1433 9.9691 -0.8295 H 1 ****1 0.0266 56 H 2.2601 9.9478 -2.5781 H 1 ****1 0.0266 57 H 2.9804 7.8149 -1.5553 H 1 ****1 0.0280 58 H 1.6051 7.6256 -2.6315 H 1 ****1 0.0280 59 H 1.5210 7.7491 0.3675 H 1 ****1 0.0464 60 H 1.2195 6.3400 -0.6446 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 24 1 34 1 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 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 59 1 63 30 60 1 @MOLECULE DC-LH-0001107 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4387 -0.9752 -0.2197 C.ar 1 ****1 -0.0545 2 C2 2.5605 0.3191 0.3151 C.ar 1 ****1 -0.0400 3 C3 1.3650 1.0127 0.5869 C.ar 1 ****1 -0.0327 4 C4 0.1018 0.4951 0.2450 C.ar 1 ****1 0.0833 5 C5 0.0296 -0.8175 -0.2224 C.ar 1 ****1 0.1432 6 C6 1.1878 -1.5408 -0.4805 C.ar 1 ****1 -0.0178 7 N1 -1.1022 1.2589 0.3570 N.am 1 ****1 -0.2337 8 C7 -2.3404 0.6012 0.3054 C.2 1 ****1 0.2647 9 C8 -2.2003 -0.9338 0.3391 C.3 1 ****1 0.1736 10 O1 -1.1579 -1.4410 -0.4916 O.3 1 ****1 -0.4780 11 O2 -3.4365 1.1621 0.2948 O.2 1 ****1 -0.2708 12 C9 -1.0252 2.6860 0.3112 C.ar 1 ****1 0.0416 13 C10 -1.7323 3.4697 1.2277 C.ar 1 ****1 -0.0392 14 C11 -1.5461 4.8627 1.2711 C.ar 1 ****1 -0.0479 15 C12 -0.7291 5.5123 0.3381 C.ar 1 ****1 0.0370 16 C13 -0.0685 4.7304 -0.6201 C.ar 1 ****1 -0.0479 17 C14 -0.2121 3.3369 -0.6307 C.ar 1 ****1 -0.0392 18 C15 -0.3946 6.9745 0.3941 C.2 1 ****1 0.2467 19 O3 0.7017 7.3121 -0.0419 O.2 1 ****1 -0.2700 20 C16 3.9379 0.9629 0.5707 C.3 1 ****1 -0.0126 21 C17 3.8923 2.5087 0.4889 C.3 1 ****1 -0.0560 22 C18 4.4460 0.5704 1.9702 C.3 1 ****1 -0.0560 23 C19 4.9793 0.5072 -0.4781 C.3 1 ****1 -0.0560 24 N2 -1.2650 7.9044 0.9776 N.am 1 ****1 -0.2932 25 C20 -3.4843 -1.6399 -0.0800 C.3 1 ****1 -0.0190 26 C21 -0.7905 9.2945 1.0729 C.3 1 ****1 0.0385 27 C22 -1.4926 10.0489 2.2085 C.3 1 ****1 0.0635 28 O4 -2.9213 9.9645 2.0885 O.3 1 ****1 -0.3767 29 C23 -3.3458 8.5938 2.1055 C.3 1 ****1 0.0635 30 C24 -2.7286 7.8140 0.9396 C.3 1 ****1 0.0385 31 H 3.2914 -1.5193 -0.4242 H 1 ****1 0.0622 32 H 1.4173 1.9321 1.0527 H 1 ****1 0.0640 33 H 1.1240 -2.4963 -0.8651 H 1 ****1 0.0655 34 H -1.9648 -1.1395 1.3624 H 1 ****1 0.0829 35 H -2.3967 3.0220 1.8782 H 1 ****1 0.0636 36 H -2.0196 5.4154 2.0028 H 1 ****1 0.0626 37 H 0.5304 5.1868 -1.3258 H 1 ****1 0.0626 38 H 0.2874 2.7801 -1.3416 H 1 ****1 0.0636 39 H 3.1833 2.8827 1.1977 H 1 ****1 0.0238 40 H 3.6013 2.8052 -0.4972 H 1 ****1 0.0238 41 H 4.8609 2.9063 0.7096 H 1 ****1 0.0238 42 H 3.7348 0.8797 2.7075 H 1 ****1 0.0238 43 H 5.3842 1.0499 2.1564 H 1 ****1 0.0238 44 H 4.5718 -0.4910 2.0193 H 1 ****1 0.0238 45 H 4.6395 0.7735 -1.4572 H 1 ****1 0.0238 46 H 5.1032 -0.5541 -0.4200 H 1 ****1 0.0238 47 H 5.9156 0.9868 -0.2828 H 1 ****1 0.0238 48 H -3.6954 -1.4174 -1.1051 H 1 ****1 0.0270 49 H -4.2938 -1.3014 0.5325 H 1 ****1 0.0270 50 H -3.3652 -2.6967 0.0384 H 1 ****1 0.0270 51 H -0.9891 9.7943 0.1480 H 1 ****1 0.0487 52 H 0.2595 9.2784 1.2782 H 1 ****1 0.0487 53 H -1.2006 11.0778 2.1757 H 1 ****1 0.0575 54 H -1.2056 9.6024 3.1376 H 1 ****1 0.0575 55 H -4.4122 8.5566 2.0259 H 1 ****1 0.0575 56 H -3.0229 8.1480 3.0230 H 1 ****1 0.0575 57 H -3.0826 8.2227 0.0162 H 1 ****1 0.0487 58 H -3.0137 6.7860 1.0218 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 24 1 34 1 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 @MOLECULE DC-LH-0001108 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3918 -0.9562 -0.2305 C.ar 1 ****1 -0.0545 2 C2 2.5238 0.3640 0.2319 C.ar 1 ****1 -0.0400 3 C3 1.3364 1.0971 0.4129 C.ar 1 ****1 -0.0327 4 C4 0.0653 0.5492 0.1612 C.ar 1 ****1 0.0833 5 C5 -0.0203 -0.7923 -0.2057 C.ar 1 ****1 0.1432 6 C6 1.1347 -1.5333 -0.4368 C.ar 1 ****1 -0.0178 7 N1 -1.1359 1.3130 0.2831 N.am 1 ****1 -0.2337 8 C7 -2.3763 0.6683 0.2551 C.2 1 ****1 0.2647 9 C8 -2.2545 -0.8606 0.3718 C.3 1 ****1 0.1736 10 O1 -1.2111 -1.4348 -0.4114 O.3 1 ****1 -0.4780 11 O2 -3.4721 1.2450 0.2064 O.2 1 ****1 -0.2708 12 C9 -1.0613 2.7341 0.2207 C.ar 1 ****1 0.0416 13 C10 -0.3607 3.3806 -0.8071 C.ar 1 ****1 -0.0392 14 C11 -0.3746 4.7767 -0.9082 C.ar 1 ****1 -0.0479 15 C12 -1.1028 5.5443 0.0139 C.ar 1 ****1 0.0370 16 C13 -1.6811 4.9025 1.1084 C.ar 1 ****1 -0.0479 17 C14 -1.7162 3.5065 1.1834 C.ar 1 ****1 -0.0392 18 C15 -1.1811 7.0265 -0.1803 C.2 1 ****1 0.2467 19 O3 -0.2366 7.5596 -0.7461 O.2 1 ****1 -0.2700 20 C16 3.8984 1.0084 0.4965 C.3 1 ****1 -0.0126 21 C17 4.3936 1.6973 -0.7906 C.3 1 ****1 -0.0560 22 C18 3.8478 2.0768 1.6165 C.3 1 ****1 -0.0560 23 C19 4.9445 -0.0398 0.9350 C.3 1 ****1 -0.0560 24 N2 -2.2883 7.7627 0.3047 N.am 1 ****1 -0.2960 25 C20 -3.5505 -1.5675 -0.0162 C.3 1 ****1 -0.0190 26 C21 -2.2307 9.2186 0.0876 C.3 1 ****1 0.0240 27 C22 -2.8657 10.0330 1.2161 C.3 1 ****1 0.0096 28 S1 -4.6284 9.6413 1.4305 S.3 1 ****1 -0.1577 29 C23 -4.4320 7.8456 1.6283 C.3 1 ****1 0.0096 30 C24 -3.6550 7.2205 0.4638 C.3 1 ****1 0.0240 31 H 3.2402 -1.5117 -0.4218 H 1 ****1 0.0622 32 H 1.4004 2.0729 0.7427 H 1 ****1 0.0640 33 H 1.0635 -2.5105 -0.7610 H 1 ****1 0.0655 34 H -2.0238 -1.0110 1.4057 H 1 ****1 0.0829 35 H 0.1696 2.8228 -1.4947 H 1 ****1 0.0636 36 H 0.1523 5.2430 -1.6632 H 1 ****1 0.0626 37 H -2.0881 5.4644 1.8724 H 1 ****1 0.0626 38 H -2.2274 3.0454 1.9522 H 1 ****1 0.0636 39 H 3.6757 2.4263 -1.1037 H 1 ****1 0.0238 40 H 4.5184 0.9657 -1.5613 H 1 ****1 0.0238 41 H 5.3303 2.1780 -0.6001 H 1 ****1 0.0238 42 H 3.1331 2.8302 1.3587 H 1 ****1 0.0238 43 H 4.8136 2.5240 1.7266 H 1 ****1 0.0238 44 H 3.5618 1.6142 2.5380 H 1 ****1 0.0238 45 H 5.0173 -0.8044 0.1899 H 1 ****1 0.0238 46 H 4.6445 -0.4756 1.8651 H 1 ****1 0.0238 47 H 5.8964 0.4342 1.0538 H 1 ****1 0.0238 48 H -3.7525 -1.3982 -1.0532 H 1 ****1 0.0270 49 H -4.3570 -1.1820 0.5719 H 1 ****1 0.0270 50 H -3.4505 -2.6181 0.1607 H 1 ****1 0.0270 51 H -2.7445 9.4452 -0.8232 H 1 ****1 0.0473 52 H -1.1961 9.4890 0.0502 H 1 ****1 0.0473 53 H -2.7684 11.0738 0.9880 H 1 ****1 0.0392 54 H -2.3595 9.7872 2.1262 H 1 ****1 0.0392 55 H -5.4015 7.3956 1.6776 H 1 ****1 0.0392 56 H -3.8777 7.6710 2.5267 H 1 ****1 0.0392 57 H -4.1978 7.4009 -0.4405 H 1 ****1 0.0473 58 H -3.5554 6.1769 0.6777 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 29 30 1 33 30 24 1 34 1 31 1 35 3 32 1 36 6 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 23 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 29 55 1 59 29 56 1 60 30 57 1 61 30 58 1 @MOLECULE DC-LH-0001109 66 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.8439 -1.1006 -2.2338 C.ar 1 ****1 -0.0545 2 C2 -3.9963 0.2907 -2.3715 C.ar 1 ****1 -0.0400 3 C3 -3.0198 1.1045 -1.7623 C.ar 1 ****1 -0.0327 4 C4 -1.9751 0.5738 -0.9878 C.ar 1 ****1 0.0833 5 C5 -1.8256 -0.8149 -0.9391 C.ar 1 ****1 0.1432 6 C6 -2.7681 -1.6491 -1.5295 C.ar 1 ****1 -0.0178 7 N1 -1.0560 1.3966 -0.2701 N.am 1 ****1 -0.2337 8 C7 0.1112 0.8242 0.2571 C.2 1 ****1 0.2647 9 C8 0.3729 -0.5872 -0.2945 C.3 1 ****1 0.1736 10 O1 -0.7811 -1.4252 -0.2961 O.3 1 ****1 -0.4780 11 O2 0.8918 1.3909 1.0222 O.2 1 ****1 -0.2708 12 C9 -1.4182 2.7319 0.0769 C.ar 1 ****1 0.0416 13 C10 -2.6403 3.0198 0.7042 C.ar 1 ****1 -0.0392 14 C11 -2.9479 4.3300 1.1005 C.ar 1 ****1 -0.0479 15 C12 -2.0507 5.3798 0.8562 C.ar 1 ****1 0.0370 16 C13 -0.8750 5.1032 0.1511 C.ar 1 ****1 -0.0479 17 C14 -0.5363 3.7857 -0.1866 C.ar 1 ****1 -0.0392 18 C15 -2.4236 6.7646 1.2872 C.2 1 ****1 0.2466 19 O3 -3.6243 7.0401 1.3156 O.2 1 ****1 -0.2700 20 C16 -5.1813 0.9099 -3.1401 C.3 1 ****1 -0.0126 21 C17 -4.8273 1.0581 -4.6319 C.3 1 ****1 -0.0560 22 C18 -6.4518 0.0357 -3.0259 C.3 1 ****1 -0.0560 23 C19 -5.5573 2.3131 -2.6028 C.3 1 ****1 -0.0560 24 N2 -1.4296 7.7127 1.6137 N.am 1 ****1 -0.2975 25 C20 1.4687 -1.3120 0.4764 C.3 1 ****1 -0.0190 26 C21 -1.9216 9.0476 1.9734 C.3 1 ****1 0.0157 27 C22 -0.8511 10.1321 1.8403 C.3 1 ****1 -0.0242 28 C23 0.4511 9.7612 2.5495 C.3 1 ****1 0.0593 29 C24 0.9060 8.3663 2.1167 C.3 1 ****1 -0.0242 30 C25 -0.1926 7.3185 2.2934 C.3 1 ****1 0.0157 31 C26 0.3269 9.8663 4.0653 C.2 1 ****1 0.3100 32 O4 0.6244 11.1195 4.4792 O.3 1 ****1 -0.4677 33 O5 0.0136 8.9379 4.8197 O.2 1 ****1 -0.2505 34 C27 0.6043 11.2833 5.8992 C.3 1 ****1 0.0817 35 H -4.5410 -1.7299 -2.6616 H 1 ****1 0.0622 36 H -3.0744 2.1271 -1.8900 H 1 ****1 0.0640 37 H -2.6735 -2.6735 -1.4478 H 1 ****1 0.0655 38 H 0.6773 -0.4167 -1.3060 H 1 ****1 0.0829 39 H -3.3185 2.2611 0.8755 H 1 ****1 0.0636 40 H -3.8431 4.5231 1.5763 H 1 ****1 0.0626 41 H -0.2503 5.8774 -0.1236 H 1 ****1 0.0626 42 H 0.3730 3.5908 -0.6342 H 1 ****1 0.0636 43 H -4.5624 0.1019 -5.0323 H 1 ****1 0.0238 44 H -4.0015 1.7302 -4.7374 H 1 ****1 0.0238 45 H -5.6722 1.4452 -5.1622 H 1 ****1 0.0238 46 H -6.2407 -0.9491 -3.3873 H 1 ****1 0.0238 47 H -7.2367 0.4692 -3.6098 H 1 ****1 0.0238 48 H -6.7570 -0.0179 -2.0018 H 1 ****1 0.0238 49 H -4.7052 2.9576 -2.6617 H 1 ****1 0.0238 50 H -5.8734 2.2319 -1.5838 H 1 ****1 0.0238 51 H -6.3530 2.7191 -3.1918 H 1 ****1 0.0238 52 H 1.1481 -1.4741 1.4843 H 1 ****1 0.0270 53 H 2.3580 -0.7170 0.4764 H 1 ****1 0.0270 54 H 1.6696 -2.2538 0.0101 H 1 ****1 0.0270 55 H -2.2601 9.0247 2.9882 H 1 ****1 0.0465 56 H -2.7124 9.2919 1.2954 H 1 ****1 0.0465 57 H -1.2271 11.0390 2.2658 H 1 ****1 0.0288 58 H -0.6325 10.2464 0.7991 H 1 ****1 0.0288 59 H 1.1998 10.4679 2.2582 H 1 ****1 0.0414 60 H 1.7517 8.0814 2.7071 H 1 ****1 0.0288 61 H 1.1532 8.4101 1.0766 H 1 ****1 0.0288 62 H -0.3933 7.1987 3.3375 H 1 ****1 0.0465 63 H 0.1482 6.4008 1.8615 H 1 ****1 0.0465 64 H 0.8485 12.2957 6.1449 H 1 ****1 0.0661 65 H 1.3212 10.6254 6.3443 H 1 ****1 0.0661 66 H -0.3718 11.0515 6.2712 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 24 26 1 29 26 27 1 30 27 28 1 31 28 29 1 32 28 31 1 33 29 30 1 34 30 24 1 35 31 32 1 36 31 33 2 37 32 34 1 38 1 35 1 39 3 36 1 40 6 37 1 41 9 38 1 42 13 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 27 57 1 61 27 58 1 62 28 59 1 63 29 60 1 64 29 61 1 65 30 62 1 66 30 63 1 67 34 64 1 68 34 65 1 69 34 66 1 @MOLECULE DC-LH-0001110 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.6873 -1.3139 -0.3049 C.ar 1 ****1 -0.0545 2 C2 2.8993 0.0258 0.0639 C.ar 1 ****1 -0.0400 3 C3 1.7651 0.8567 0.1349 C.ar 1 ****1 -0.0327 4 C4 0.4628 0.3875 -0.1221 C.ar 1 ****1 0.0833 5 C5 0.2942 -0.9656 -0.4159 C.ar 1 ****1 0.1432 6 C6 1.3985 -1.8039 -0.5449 C.ar 1 ****1 -0.0178 7 N1 -0.6858 1.2327 -0.0632 N.am 1 ****1 -0.2337 8 C7 -1.9681 0.6752 -0.0571 C.2 1 ****1 0.2647 9 C8 -1.9547 -0.8531 0.0986 C.3 1 ****1 0.1736 10 O1 -0.9358 -1.5250 -0.6377 O.3 1 ****1 -0.4780 11 O2 -3.0149 1.3233 -0.1005 O.2 1 ****1 -0.2708 12 C9 -0.5202 2.6405 -0.1500 C.ar 1 ****1 0.0416 13 C10 0.2244 3.2059 -1.1955 C.ar 1 ****1 -0.0392 14 C11 0.4171 4.5893 -1.2632 C.ar 1 ****1 -0.0479 15 C12 -0.1380 5.4244 -0.2830 C.ar 1 ****1 0.0368 16 C13 -0.8913 4.8599 0.7521 C.ar 1 ****1 -0.0479 17 C14 -1.0995 3.4787 0.8075 C.ar 1 ****1 -0.0392 18 C15 0.1126 6.8953 -0.3618 C.2 1 ****1 0.2443 19 O3 1.1171 7.3177 -0.9053 O.2 1 ****1 -0.2702 20 C16 4.3120 0.5504 0.3875 C.3 1 ****1 -0.0126 21 C17 5.2294 0.4091 -0.8440 C.3 1 ****1 -0.0560 22 C18 4.3358 2.0412 0.8041 C.3 1 ****1 -0.0560 23 C19 4.9141 -0.2559 1.5581 C.3 1 ****1 -0.0560 24 N2 -0.8578 7.6994 0.2024 N.am 1 ****1 -0.3072 25 C20 -3.2909 -1.4618 -0.3117 C.3 1 ****1 -0.0190 26 C21 -0.7858 9.1458 0.1956 C.3 1 ****1 0.0371 27 C22 -0.9098 9.6694 1.6044 C.ar 1 ****1 -0.0303 28 C23 0.0333 9.2968 2.5740 C.ar 1 ****1 -0.0571 29 C24 -0.1252 9.6851 3.9041 C.ar 1 ****1 -0.0615 30 C25 -1.2112 10.4754 4.2742 C.ar 1 ****1 -0.0617 31 C26 -2.1291 10.8925 3.3117 C.ar 1 ****1 -0.0615 32 C27 -1.9813 10.4910 1.9821 C.ar 1 ****1 -0.0571 33 H 3.4963 -1.9475 -0.4003 H 1 ****1 0.0622 34 H 1.8933 1.8495 0.3855 H 1 ****1 0.0640 35 H 1.2661 -2.7902 -0.8185 H 1 ****1 0.0655 36 H -1.7548 -0.9987 1.1396 H 1 ****1 0.0829 37 H 0.6332 2.5960 -1.9207 H 1 ****1 0.0636 38 H 0.9684 4.9959 -2.0351 H 1 ****1 0.0626 39 H -1.2966 5.4682 1.4806 H 1 ****1 0.0626 40 H -1.6827 3.0763 1.5578 H 1 ****1 0.0636 41 H 4.8187 0.9655 -1.6604 H 1 ****1 0.0238 42 H 5.3034 -0.6229 -1.1171 H 1 ****1 0.0238 43 H 6.2027 0.7864 -0.6089 H 1 ****1 0.0238 44 H 3.9251 2.6381 0.0168 H 1 ****1 0.0238 45 H 5.3451 2.3432 0.9912 H 1 ****1 0.0238 46 H 3.7537 2.1727 1.6923 H 1 ****1 0.0238 47 H 4.9164 -1.2968 1.3103 H 1 ****1 0.0238 48 H 4.3259 -0.1002 2.4383 H 1 ****1 0.0238 49 H 5.9173 0.0704 1.7373 H 1 ****1 0.0238 50 H -1.6342 7.2697 0.6289 H 1 ****1 0.1493 51 H -3.4530 -1.2953 -1.3562 H 1 ****1 0.0270 52 H -4.0788 -1.0038 0.2490 H 1 ****1 0.0270 53 H -3.2788 -2.5137 -0.1159 H 1 ****1 0.0270 54 H -1.5827 9.5385 -0.4009 H 1 ****1 0.0512 55 H 0.1546 9.4511 -0.2136 H 1 ****1 0.0512 56 H 0.8516 8.7305 2.3006 H 1 ****1 0.0621 57 H 0.5618 9.3869 4.6141 H 1 ****1 0.0618 58 H -1.3359 10.7520 5.2606 H 1 ****1 0.0618 59 H -2.9192 11.4990 3.5819 H 1 ****1 0.0618 60 H -2.6647 10.8009 1.2736 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 27 ar 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 13 37 1 41 14 38 1 42 16 39 1 43 17 40 1 44 21 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 28 56 1 60 29 57 1 61 30 58 1 62 31 59 1 63 32 60 1 @MOLECULE DC-LH-0001111 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9160 -2.0643 0.1459 C.ar 1 ****1 -0.0545 2 C2 3.1291 -0.7400 0.5740 C.ar 1 ****1 -0.0400 3 C3 2.0162 0.1188 0.5526 C.ar 1 ****1 -0.0327 4 C4 0.7501 -0.3166 0.1071 C.ar 1 ****1 0.0833 5 C5 0.5696 -1.6630 -0.2132 C.ar 1 ****1 0.1432 6 C6 1.6538 -2.5252 -0.2349 C.ar 1 ****1 -0.0178 7 N1 -0.3535 0.5723 -0.0361 N.am 1 ****1 -0.2337 8 C7 -1.6486 0.0533 -0.1819 C.2 1 ****1 0.2647 9 C8 -1.7104 -1.4656 0.0418 C.3 1 ****1 0.1736 10 O1 -0.6433 -2.1833 -0.5751 O.3 1 ****1 -0.4780 11 O2 -2.6561 0.7218 -0.4170 O.2 1 ****1 -0.2708 12 C9 -0.0964 1.9333 -0.3667 C.ar 1 ****1 0.0416 13 C10 0.8800 2.2647 -1.3238 C.ar 1 ****1 -0.0392 14 C11 1.0900 3.5904 -1.7009 C.ar 1 ****1 -0.0479 15 C12 0.3179 4.6065 -1.1304 C.ar 1 ****1 0.0368 16 C13 -0.6407 4.2872 -0.1577 C.ar 1 ****1 -0.0479 17 C14 -0.8571 2.9561 0.2065 C.ar 1 ****1 -0.0392 18 C15 0.5369 6.0124 -1.5589 C.2 1 ****1 0.2443 19 O3 1.6465 6.3638 -1.9712 O.2 1 ****1 -0.2702 20 C16 4.5106 -0.2341 1.0370 C.3 1 ****1 -0.0126 21 C17 4.9925 0.9614 0.1839 C.3 1 ****1 -0.0560 22 C18 4.4612 0.2395 2.5069 C.3 1 ****1 -0.0560 23 C19 5.5818 -1.3405 0.9245 C.3 1 ****1 -0.0560 24 N2 -0.5511 6.8470 -1.4790 N.am 1 ****1 -0.3072 25 C20 -3.0170 -2.0471 -0.4855 C.3 1 ****1 -0.0190 26 C21 -0.4812 8.2308 -1.8853 C.3 1 ****1 0.0374 27 C22 -1.4871 9.0765 -1.1359 C.ar 1 ****1 -0.0274 28 C23 -2.7834 9.2383 -1.6613 C.ar 1 ****1 -0.0568 29 C24 -3.7283 10.0358 -1.0109 C.ar 1 ****1 -0.0614 30 C25 -3.3999 10.6692 0.1825 C.ar 1 ****1 -0.0615 31 C26 -2.1313 10.4963 0.7324 C.ar 1 ****1 -0.0585 32 C27 -1.1690 9.6978 0.0915 C.ar 1 ****1 -0.0458 33 C28 0.1847 9.5428 0.7302 C.3 1 ****1 -0.0394 34 H 3.7170 -2.7143 0.1125 H 1 ****1 0.0622 35 H 2.1283 1.0939 0.8714 H 1 ****1 0.0640 36 H 1.5291 -3.5057 -0.5318 H 1 ****1 0.0655 37 H -1.6314 -1.5846 1.1023 H 1 ****1 0.0829 38 H 1.4480 1.5171 -1.7521 H 1 ****1 0.0636 39 H 1.8137 3.8210 -2.3996 H 1 ****1 0.0626 40 H -1.1882 5.0384 0.2906 H 1 ****1 0.0626 41 H -1.5831 2.7266 0.9031 H 1 ****1 0.0636 42 H 4.2725 1.7511 0.2376 H 1 ****1 0.0238 43 H 5.1058 0.6507 -0.8338 H 1 ****1 0.0238 44 H 5.9328 1.3099 0.5571 H 1 ****1 0.0238 45 H 3.7240 1.0082 2.6094 H 1 ****1 0.0238 46 H 5.4189 0.6237 2.7903 H 1 ****1 0.0238 47 H 4.2066 -0.5854 3.1391 H 1 ****1 0.0238 48 H 5.6341 -1.6848 -0.0873 H 1 ****1 0.0238 49 H 5.3207 -2.1563 1.5658 H 1 ****1 0.0238 50 H 6.5329 -0.9472 1.2170 H 1 ****1 0.0238 51 H -1.4025 6.4917 -1.1352 H 1 ****1 0.1493 52 H -3.0652 -1.9124 -1.5459 H 1 ****1 0.0270 53 H -3.8423 -1.5458 -0.0245 H 1 ****1 0.0270 54 H -3.0609 -3.0914 -0.2562 H 1 ****1 0.0270 55 H -0.6833 8.2966 -2.9340 H 1 ****1 0.0512 56 H 0.4992 8.5980 -1.6643 H 1 ****1 0.0512 57 H -3.0393 8.7607 -2.5396 H 1 ****1 0.0621 58 H -4.6698 10.1548 -1.4162 H 1 ****1 0.0618 59 H -4.0938 11.2658 0.6597 H 1 ****1 0.0618 60 H -1.8952 10.9611 1.6230 H 1 ****1 0.0620 61 H 0.2111 10.0924 1.6479 H 1 ****1 0.0278 62 H 0.9367 9.9180 0.0680 H 1 ****1 0.0278 63 H 0.3688 8.5077 0.9291 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 27 ar 36 32 33 1 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 33 61 1 65 33 62 1 66 33 63 1 @MOLECULE DC-LH-0001112 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7358 -1.2759 -0.3935 C.ar 1 ****1 -0.0545 2 C2 2.9704 -0.0274 0.2039 C.ar 1 ****1 -0.0400 3 C3 1.8390 0.7652 0.4859 C.ar 1 ****1 -0.0327 4 C4 0.5256 0.3535 0.1853 C.ar 1 ****1 0.0833 5 C5 0.3392 -0.9330 -0.3205 C.ar 1 ****1 0.1432 6 C6 1.4350 -1.7311 -0.6375 C.ar 1 ****1 -0.0178 7 N1 -0.6123 1.1982 0.3797 N.am 1 ****1 -0.2337 8 C7 -1.9007 0.6577 0.2727 C.2 1 ****1 0.2647 9 C8 -1.9036 -0.8791 0.2428 C.3 1 ****1 0.1736 10 O1 -0.8970 -1.4578 -0.5840 O.3 1 ****1 -0.4780 11 O2 -2.9415 1.3164 0.2572 O.2 1 ****1 -0.2708 12 C9 -0.4355 2.6124 0.4402 C.ar 1 ****1 0.0416 13 C10 -1.1102 3.3836 1.3920 C.ar 1 ****1 -0.0392 14 C11 -0.9095 4.7702 1.4522 C.ar 1 ****1 -0.0479 15 C12 -0.0563 5.4133 0.5409 C.ar 1 ****1 0.0368 16 C13 0.5752 4.6489 -0.4430 C.ar 1 ****1 -0.0479 17 C14 0.3900 3.2648 -0.4890 C.ar 1 ****1 -0.0392 18 C15 0.1121 6.8942 0.6362 C.2 1 ****1 0.2443 19 O3 -0.6043 7.5387 1.3982 O.2 1 ****1 -0.2702 20 C16 4.3951 0.4900 0.4892 C.3 1 ****1 -0.0126 21 C17 4.8988 1.2687 -0.7428 C.3 1 ****1 -0.0560 22 C18 4.4426 1.4342 1.7150 C.3 1 ****1 -0.0560 23 C19 5.3955 -0.6516 0.7801 C.3 1 ****1 -0.0560 24 N2 1.0955 7.4759 -0.1303 N.am 1 ****1 -0.3071 25 C20 -3.2456 -1.4263 -0.2327 C.3 1 ****1 -0.0190 26 C21 1.3878 8.8953 -0.0835 C.3 1 ****1 0.0399 27 C22 2.5484 9.1949 0.8247 C.ar 1 ****1 0.0048 28 C23 2.4793 8.9160 2.1984 C.ar 1 ****1 -0.0543 29 C24 3.5546 9.2094 3.0401 C.ar 1 ****1 -0.0613 30 C25 4.7089 9.7954 2.5230 C.ar 1 ****1 -0.0590 31 C26 4.7866 10.0876 1.1627 C.ar 1 ****1 -0.0261 32 C27 3.7125 9.7861 0.3285 C.ar 1 ****1 0.1281 33 F1 3.8136 10.0774 -0.9771 F 1 ****1 -0.2051 34 H 3.5377 -1.8693 -0.6578 H 1 ****1 0.0622 35 H 1.9789 1.6856 0.9313 H 1 ****1 0.0640 36 H 1.2873 -2.6634 -1.0545 H 1 ****1 0.0655 37 H -1.7037 -1.1526 1.2578 H 1 ****1 0.0829 38 H -1.7593 2.9298 2.0536 H 1 ****1 0.0636 39 H -1.3946 5.3247 2.1749 H 1 ****1 0.0626 40 H 1.1819 5.1089 -1.1397 H 1 ****1 0.0626 41 H 0.8679 2.7129 -1.2184 H 1 ****1 0.0636 42 H 4.2198 2.0658 -0.9631 H 1 ****1 0.0238 43 H 4.9578 0.6082 -1.5826 H 1 ****1 0.0238 44 H 5.8683 1.6724 -0.5378 H 1 ****1 0.0238 45 H 3.7640 2.2477 1.5650 H 1 ****1 0.0238 46 H 5.4355 1.8151 1.8335 H 1 ****1 0.0238 47 H 4.1613 0.8923 2.5937 H 1 ****1 0.0238 48 H 5.4024 -1.3376 -0.0410 H 1 ****1 0.0238 49 H 5.1012 -1.1651 1.6715 H 1 ****1 0.0238 50 H 6.3753 -0.2423 0.9113 H 1 ****1 0.0238 51 H 1.6223 6.9051 -0.7353 H 1 ****1 0.1493 52 H -3.4104 -1.1335 -1.2486 H 1 ****1 0.0270 53 H -4.0286 -1.0351 0.3827 H 1 ****1 0.0270 54 H -3.2393 -2.4942 -0.1659 H 1 ****1 0.0270 55 H 0.5240 9.4155 0.2746 H 1 ****1 0.0513 56 H 1.6462 9.2152 -1.0713 H 1 ****1 0.0513 57 H 1.6252 8.4898 2.5907 H 1 ****1 0.0622 58 H 3.4945 8.9919 4.0471 H 1 ****1 0.0618 59 H 5.5031 10.0120 3.1453 H 1 ****1 0.0618 60 H 5.6367 10.5257 0.7747 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 27 ar 36 32 33 1 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 31 60 1 @MOLECULE DC-LH-0001113 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4700 -0.8211 -0.2546 C.ar 1 ****1 -0.0545 2 C2 2.5778 0.5264 0.1336 C.ar 1 ****1 -0.0400 3 C3 1.3821 1.2650 0.2291 C.ar 1 ****1 -0.0327 4 C4 0.1220 0.6977 -0.0376 C.ar 1 ****1 0.0833 5 C5 0.0599 -0.6648 -0.3389 C.ar 1 ****1 0.1432 6 C6 1.2245 -1.4121 -0.4882 C.ar 1 ****1 -0.0178 7 N1 -1.0905 1.4497 0.0329 N.am 1 ****1 -0.2337 8 C7 -2.3201 0.7782 0.0631 C.2 1 ****1 0.2647 9 C8 -2.1671 -0.7390 0.2506 C.3 1 ****1 0.1736 10 O1 -1.1258 -1.3240 -0.5293 O.3 1 ****1 -0.4780 11 O2 -3.4226 1.3240 0.0058 O.2 1 ****1 -0.2708 12 C9 -1.0559 2.8662 -0.1227 C.ar 1 ****1 0.0416 13 C10 -0.3230 3.4510 -1.1675 C.ar 1 ****1 -0.0392 14 C11 -0.3322 4.8339 -1.3593 C.ar 1 ****1 -0.0479 15 C12 -1.0823 5.6544 -0.5090 C.ar 1 ****1 0.0368 16 C13 -1.7934 5.0851 0.5517 C.ar 1 ****1 -0.0479 17 C14 -1.7969 3.6961 0.7298 C.ar 1 ****1 -0.0392 18 C15 -1.1274 7.1291 -0.7090 C.2 1 ****1 0.2443 19 O3 -1.2859 7.8837 0.2425 O.2 1 ****1 -0.2702 20 C16 3.9529 1.1443 0.4536 C.3 1 ****1 -0.0126 21 C17 4.8708 1.0687 -0.7846 C.3 1 ****1 -0.0560 22 C18 3.8787 2.6303 0.8764 C.3 1 ****1 -0.0560 23 C19 4.6158 0.3754 1.6171 C.3 1 ****1 -0.0560 24 N2 -0.9941 7.5507 -2.0105 N.am 1 ****1 -0.3072 25 C20 -3.4601 -1.4717 -0.0882 C.3 1 ****1 -0.0190 26 C21 -1.0660 8.9456 -2.3766 C.3 1 ****1 0.0385 27 C22 -0.2263 9.2018 -3.6016 C.ar 1 ****1 -0.0120 28 C23 1.1247 9.5536 -3.4264 C.ar 1 ****1 -0.0557 29 C24 1.9595 9.7692 -4.5240 C.ar 1 ****1 -0.0614 30 C25 1.4604 9.6288 -5.8156 C.ar 1 ****1 -0.0604 31 C26 0.1286 9.2636 -6.0086 C.ar 1 ****1 -0.0431 32 C27 -0.7093 9.0442 -4.9099 C.ar 1 ****1 0.0456 33 Cl1 -2.3322 8.5464 -5.2297 Cl 1 ****1 -0.0832 34 H 3.3269 -1.3846 -0.3694 H 1 ****1 0.0622 35 H 1.4319 2.2583 0.5046 H 1 ****1 0.0640 36 H 1.1687 -2.4029 -0.7714 H 1 ****1 0.0655 37 H -1.9144 -0.8512 1.2843 H 1 ****1 0.0829 38 H 0.2290 2.8519 -1.8010 H 1 ****1 0.0636 39 H 0.2145 5.2514 -2.1287 H 1 ****1 0.0626 40 H -2.3165 5.6895 1.2044 H 1 ****1 0.0626 41 H -2.3499 3.2799 1.4953 H 1 ****1 0.0636 42 H 4.4189 1.5993 -1.5965 H 1 ****1 0.0238 43 H 5.0117 0.0450 -1.0621 H 1 ****1 0.0238 44 H 5.8181 1.5093 -0.5538 H 1 ****1 0.0238 45 H 3.4234 3.2013 0.0944 H 1 ****1 0.0238 46 H 4.8665 2.9991 1.0586 H 1 ****1 0.0238 47 H 3.2948 2.7185 1.7688 H 1 ****1 0.0238 48 H 4.6868 -0.6619 1.3644 H 1 ****1 0.0238 49 H 4.0242 0.4874 2.5016 H 1 ****1 0.0238 50 H 5.5958 0.7679 1.7914 H 1 ****1 0.0238 51 H -0.8449 6.8802 -2.7156 H 1 ****1 0.1493 52 H -3.6834 -1.3397 -1.1262 H 1 ****1 0.0270 53 H -4.2598 -1.0753 0.5019 H 1 ****1 0.0270 54 H -3.3446 -2.5145 0.1220 H 1 ****1 0.0270 55 H -0.7029 9.5435 -1.5669 H 1 ****1 0.0512 56 H -2.0833 9.2007 -2.5889 H 1 ****1 0.0512 57 H 1.5042 9.6537 -2.4720 H 1 ****1 0.0621 58 H 2.9465 10.0326 -4.3779 H 1 ****1 0.0618 59 H 2.0745 9.7946 -6.6283 H 1 ****1 0.0618 60 H -0.2406 9.1548 -6.9661 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 32 27 ar 36 32 33 1 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 31 60 1 @MOLECULE DC-LH-0001114 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5353 -1.0651 -0.3938 C.ar 1 ****1 -0.0545 2 C2 2.7234 0.2324 0.1072 C.ar 1 ****1 -0.0400 3 C3 1.5627 0.9990 0.3466 C.ar 1 ****1 -0.0327 4 C4 0.2647 0.5047 0.0930 C.ar 1 ****1 0.0833 5 C5 0.1313 -0.8199 -0.3262 C.ar 1 ****1 0.1432 6 C6 1.2564 -1.5888 -0.6018 C.ar 1 ****1 -0.0178 7 N1 -0.9150 1.2869 0.2791 N.am 1 ****1 -0.2337 8 C7 -2.1675 0.6658 0.3333 C.2 1 ****1 0.2647 9 C8 -2.0898 -0.8684 0.3112 C.3 1 ****1 0.1736 10 O1 -1.0826 -1.4168 -0.5332 O.3 1 ****1 -0.4780 11 O2 -3.2409 1.2597 0.4541 O.2 1 ****1 -0.2708 12 C9 -0.8165 2.7054 0.3014 C.ar 1 ****1 0.0416 13 C10 -0.1038 3.3945 -0.6895 C.ar 1 ****1 -0.0392 14 C11 0.0276 4.7848 -0.6306 C.ar 1 ****1 -0.0479 15 C12 -0.5419 5.5122 0.4271 C.ar 1 ****1 0.0368 16 C13 -1.2912 4.8262 1.3882 C.ar 1 ****1 -0.0479 17 C14 -1.4440 3.4373 1.3135 C.ar 1 ****1 -0.0392 18 C15 -0.2792 6.9844 0.4765 C.2 1 ****1 0.2443 19 O3 0.3966 7.5039 -0.3991 O.2 1 ****1 -0.2702 20 C16 4.1246 0.8160 0.3819 C.3 1 ****1 -0.0126 21 C17 4.3509 2.0788 -0.4778 C.3 1 ****1 -0.0560 22 C18 4.2743 1.2045 1.8691 C.3 1 ****1 -0.0560 23 C19 5.2661 -0.1771 0.0619 C.3 1 ****1 -0.0560 24 N2 -0.8017 7.6933 1.5426 N.am 1 ****1 -0.3072 25 C20 -3.4231 -1.4655 -0.1299 C.3 1 ****1 -0.0190 26 C21 -0.5835 9.1178 1.6983 C.3 1 ****1 0.0371 27 C22 -1.6919 9.9423 1.0925 C.ar 1 ****1 -0.0301 28 C23 -2.4439 10.8414 1.8605 C.ar 1 ****1 -0.0571 29 C24 -3.4413 11.6184 1.2635 C.ar 1 ****1 -0.0612 30 C25 -3.6958 11.5092 -0.1042 C.ar 1 ****1 -0.0588 31 C26 -2.9485 10.6299 -0.8895 C.ar 1 ****1 -0.0501 32 C27 -1.9560 9.8532 -0.2826 C.ar 1 ****1 -0.0542 33 C28 -3.2103 10.4745 -2.3570 C.3 1 ****1 -0.0397 34 H 3.3599 -1.6454 -0.6136 H 1 ****1 0.0622 35 H 1.6665 1.9553 0.7206 H 1 ****1 0.0640 36 H 1.1467 -2.5499 -0.9612 H 1 ****1 0.0655 37 H -1.8378 -1.1265 1.3186 H 1 ****1 0.0829 38 H 0.3268 2.8717 -1.4681 H 1 ****1 0.0636 39 H 0.5479 5.2811 -1.3709 H 1 ****1 0.0626 40 H -1.7353 5.3489 2.1593 H 1 ****1 0.0626 41 H -2.0254 2.9487 2.0122 H 1 ****1 0.0636 42 H 3.5753 2.7889 -0.2797 H 1 ****1 0.0238 43 H 4.3344 1.8125 -1.5140 H 1 ****1 0.0238 44 H 5.2997 2.5100 -0.2355 H 1 ****1 0.0238 45 H 3.5015 1.8943 2.1371 H 1 ****1 0.0238 46 H 5.2295 1.6611 2.0241 H 1 ****1 0.0238 47 H 4.1957 0.3271 2.4765 H 1 ****1 0.0238 48 H 5.2023 -0.4755 -0.9636 H 1 ****1 0.0238 49 H 5.1760 -1.0385 0.6903 H 1 ****1 0.0238 50 H 6.2099 0.2955 0.2378 H 1 ****1 0.0238 51 H -1.3381 7.2161 2.2162 H 1 ****1 0.1493 52 H -3.6260 -1.1776 -1.1403 H 1 ****1 0.0270 53 H -4.2035 -1.1050 0.5072 H 1 ****1 0.0270 54 H -3.3747 -2.5325 -0.0659 H 1 ****1 0.0270 55 H 0.3379 9.3780 1.2205 H 1 ****1 0.0512 56 H -0.5570 9.3297 2.7468 H 1 ****1 0.0512 57 H -2.2606 10.9306 2.8721 H 1 ****1 0.0621 58 H -3.9920 12.2759 1.8373 H 1 ****1 0.0618 59 H -4.4388 12.0803 -0.5364 H 1 ****1 0.0620 60 H -1.4049 9.1990 -0.8600 H 1 ****1 0.0623 61 H -3.9950 11.1397 -2.6516 H 1 ****1 0.0278 62 H -3.5019 9.4657 -2.5624 H 1 ****1 0.0278 63 H -2.3210 10.7073 -2.9045 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 31 33 1 36 32 27 ar 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 @MOLECULE DC-LH-0001115 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5070 -1.0126 -0.3284 C.ar 1 ****1 -0.0545 2 C2 2.6856 0.3248 0.0582 C.ar 1 ****1 -0.0400 3 C3 1.5216 1.1229 0.1803 C.ar 1 ****1 -0.0327 4 C4 0.2260 0.6091 -0.0509 C.ar 1 ****1 0.0833 5 C5 0.1059 -0.7467 -0.3717 C.ar 1 ****1 0.1432 6 C6 1.2334 -1.5422 -0.5433 C.ar 1 ****1 -0.0178 7 N1 -0.9676 1.3877 0.0743 N.am 1 ****1 -0.2337 8 C7 -2.2173 0.7524 0.1201 C.2 1 ****1 0.2647 9 C8 -2.1234 -0.7756 0.2237 C.3 1 ****1 0.1736 10 O1 -1.1004 -1.3633 -0.5714 O.3 1 ****1 -0.4780 11 O2 -3.3020 1.3373 0.1403 O.2 1 ****1 -0.2708 12 C9 -0.9053 2.8091 0.0364 C.ar 1 ****1 0.0416 13 C10 -1.5844 3.5708 0.9975 C.ar 1 ****1 -0.0392 14 C11 -1.5642 4.9708 0.9461 C.ar 1 ****1 -0.0479 15 C12 -0.8996 5.6247 -0.0992 C.ar 1 ****1 0.0368 16 C13 -0.2211 4.8680 -1.0604 C.ar 1 ****1 -0.0479 17 C14 -0.2273 3.4714 -0.9960 C.ar 1 ****1 -0.0392 18 C15 -0.9181 7.1176 -0.1570 C.2 1 ****1 0.2443 19 O3 -1.0194 7.7791 0.8629 O.2 1 ****1 -0.2702 20 C16 4.0841 0.9088 0.3542 C.3 1 ****1 -0.0126 21 C17 4.1483 1.4220 1.8095 C.3 1 ****1 -0.0560 22 C18 5.2328 -0.1166 0.1940 C.3 1 ****1 -0.0560 23 C19 4.3867 2.0777 -0.6064 C.3 1 ****1 -0.0560 24 N2 -0.8207 7.6619 -1.4241 N.am 1 ****1 -0.3072 25 C20 -3.4429 -1.4317 -0.1745 C.3 1 ****1 -0.0190 26 C21 -0.8117 9.0881 -1.6453 C.3 1 ****1 0.0372 27 C22 -0.0821 9.4135 -2.9245 C.ar 1 ****1 -0.0289 28 C23 -0.7539 9.4448 -4.1563 C.ar 1 ****1 -0.0570 29 C24 -0.0679 9.7661 -5.3312 C.ar 1 ****1 -0.0601 30 C25 1.2973 10.0492 -5.2885 C.ar 1 ****1 -0.0434 31 C26 1.9757 9.9919 -4.0733 C.ar 1 ****1 0.0413 32 C27 1.2981 9.6651 -2.8987 C.ar 1 ****1 -0.0387 33 Cl1 3.6593 10.3429 -4.0179 Cl 1 ****1 -0.0835 34 H 3.3339 -1.6166 -0.4564 H 1 ****1 0.0622 35 H 1.6235 2.1145 0.4475 H 1 ****1 0.0640 36 H 1.1283 -2.5279 -0.8306 H 1 ****1 0.0655 37 H -1.8841 -0.9527 1.2514 H 1 ****1 0.0829 38 H -2.1049 3.0952 1.7511 H 1 ****1 0.0636 39 H -2.0393 5.5206 1.6790 H 1 ****1 0.0626 40 H 0.2874 5.3438 -1.8220 H 1 ****1 0.0626 41 H 0.2714 2.9237 -1.7146 H 1 ****1 0.0636 42 H 3.9393 0.6161 2.4815 H 1 ****1 0.0238 43 H 3.4239 2.1976 1.9464 H 1 ****1 0.0238 44 H 5.1261 1.8081 2.0087 H 1 ****1 0.0238 45 H 5.0622 -0.9480 0.8456 H 1 ****1 0.0238 46 H 6.1634 0.3482 0.4450 H 1 ****1 0.0238 47 H 5.2668 -0.4587 -0.8192 H 1 ****1 0.0238 48 H 3.6137 2.8133 -0.5278 H 1 ****1 0.0238 49 H 4.4299 1.7118 -1.6110 H 1 ****1 0.0238 50 H 5.3265 2.5186 -0.3468 H 1 ****1 0.0238 51 H -0.7553 7.0583 -2.1991 H 1 ****1 0.1493 52 H -3.6441 -1.2308 -1.2061 H 1 ****1 0.0270 53 H -4.2341 -1.0352 0.4269 H 1 ****1 0.0270 54 H -3.3755 -2.4888 -0.0235 H 1 ****1 0.0270 55 H -0.3201 9.5695 -0.8259 H 1 ****1 0.0512 56 H -1.8209 9.4353 -1.7216 H 1 ****1 0.0512 57 H -1.7623 9.2288 -4.1951 H 1 ****1 0.0621 58 H -0.5721 9.7939 -6.2312 H 1 ****1 0.0618 59 H 1.8022 10.2999 -6.1530 H 1 ****1 0.0632 60 H 1.8142 9.6080 -2.0069 H 1 ****1 0.0635 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 31 33 1 36 32 27 ar 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 32 60 1 @MOLECULE DC-LH-0001116 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4839 -0.9147 -0.3771 C.ar 1 ****1 -0.0545 2 C2 2.6618 0.3999 0.0827 C.ar 1 ****1 -0.0400 3 C3 1.5023 1.1929 0.2300 C.ar 1 ****1 -0.0327 4 C4 0.2137 0.7044 -0.0684 C.ar 1 ****1 0.0833 5 C5 0.0883 -0.6376 -0.4310 C.ar 1 ****1 0.1432 6 C6 1.2114 -1.4307 -0.6280 C.ar 1 ****1 -0.0178 7 N1 -0.9705 1.5061 0.0182 N.am 1 ****1 -0.2337 8 C7 -2.2227 0.8752 0.0948 C.2 1 ****1 0.2647 9 C8 -2.1156 -0.6576 0.2096 C.3 1 ****1 0.1736 10 O1 -1.1259 -1.2313 -0.6418 O.3 1 ****1 -0.4780 11 O2 -3.3075 1.4571 0.1268 O.2 1 ****1 -0.2708 12 C9 -0.8593 2.9253 -0.1054 C.ar 1 ****1 0.0416 13 C10 -1.5710 3.7879 0.7371 C.ar 1 ****1 -0.0392 14 C11 -1.3468 5.1744 0.6913 C.ar 1 ****1 -0.0479 15 C12 -0.4389 5.7179 -0.2283 C.ar 1 ****1 0.0368 16 C13 0.2034 4.8680 -1.1342 C.ar 1 ****1 -0.0479 17 C14 -0.0144 3.4903 -1.0757 C.ar 1 ****1 -0.0392 18 C15 -0.1084 7.1717 -0.1999 C.2 1 ****1 0.2443 19 O3 -0.1484 7.7973 0.8606 O.2 1 ****1 -0.2702 20 C16 4.0508 0.9709 0.4306 C.3 1 ****1 -0.0126 21 C17 4.0848 1.3915 1.9164 C.3 1 ****1 -0.0560 22 C18 5.1976 -0.0414 0.2057 C.3 1 ****1 -0.0560 23 C19 4.3647 2.2060 -0.4408 C.3 1 ****1 -0.0560 24 N2 0.2438 7.7413 -1.4052 N.am 1 ****1 -0.3072 25 C20 -3.4329 -1.3524 -0.1133 C.3 1 ****1 -0.0190 26 C21 0.4958 9.1589 -1.5195 C.3 1 ****1 0.0372 27 C22 0.8413 9.5416 -2.9358 C.ar 1 ****1 -0.0276 28 C23 2.1758 9.5443 -3.3732 C.ar 1 ****1 -0.0569 29 C24 2.4988 9.9249 -4.6800 C.ar 1 ****1 -0.0587 30 C25 1.4894 10.2909 -5.5681 C.ar 1 ****1 -0.0264 31 C26 0.1656 10.2578 -5.1473 C.ar 1 ****1 0.1237 32 C27 -0.1675 9.8826 -3.8485 C.ar 1 ****1 -0.0218 33 F1 -0.8060 10.5983 -6.0044 F 1 ****1 -0.2055 34 H 3.3111 -1.5119 -0.5327 H 1 ****1 0.0622 35 H 1.6017 2.1630 0.5675 H 1 ****1 0.0640 36 H 1.1050 -2.4020 -0.9600 H 1 ****1 0.0655 37 H -1.8382 -0.8155 1.2309 H 1 ****1 0.0829 38 H -2.2651 3.4027 1.3965 H 1 ****1 0.0636 39 H -1.8542 5.7970 1.3393 H 1 ****1 0.0626 40 H 0.8389 5.2597 -1.8468 H 1 ****1 0.0626 41 H 0.4545 2.8746 -1.7584 H 1 ****1 0.0636 42 H 3.8686 0.5436 2.5321 H 1 ****1 0.0238 43 H 3.3531 2.1531 2.0884 H 1 ****1 0.0238 44 H 5.0564 1.7693 2.1580 H 1 ****1 0.0238 45 H 5.0203 -0.9176 0.7935 H 1 ****1 0.0238 46 H 6.1269 0.4018 0.4973 H 1 ****1 0.0238 47 H 5.2394 -0.3088 -0.8295 H 1 ****1 0.0238 48 H 3.5927 2.9363 -0.3156 H 1 ****1 0.0238 49 H 4.4157 1.9136 -1.4688 H 1 ****1 0.0238 50 H 5.3031 2.6242 -0.1419 H 1 ****1 0.0238 51 H 0.3250 7.1707 -2.2033 H 1 ****1 0.1493 52 H -3.6859 -1.1786 -1.1383 H 1 ****1 0.0270 53 H -4.2055 -0.9623 0.5158 H 1 ****1 0.0270 54 H -3.3322 -2.4041 0.0558 H 1 ****1 0.0270 55 H 1.3119 9.4206 -0.8788 H 1 ****1 0.0512 56 H -0.3923 9.6837 -1.2352 H 1 ****1 0.0512 57 H 2.9265 9.2625 -2.7235 H 1 ****1 0.0621 58 H 3.4843 9.9345 -4.9863 H 1 ****1 0.0619 59 H 1.7229 10.5839 -6.5297 H 1 ****1 0.0646 60 H -1.1572 9.8554 -3.5573 H 1 ****1 0.0649 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 31 32 ar 35 31 33 1 36 32 27 ar 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 29 58 1 62 30 59 1 63 32 60 1 @MOLECULE DC-LH-0001117 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4994 -0.9134 -0.2876 C.ar 1 ****1 -0.0545 2 C2 2.5921 0.4373 0.0836 C.ar 1 ****1 -0.0400 3 C3 1.3839 1.1598 0.1531 C.ar 1 ****1 -0.0327 4 C4 0.1282 0.5818 -0.0910 C.ar 1 ****1 0.0833 5 C5 0.0777 -0.7801 -0.3787 C.ar 1 ****1 0.1432 6 C6 1.2538 -1.5143 -0.5209 C.ar 1 ****1 -0.0178 7 N1 -1.0850 1.3282 -0.0212 N.am 1 ****1 -0.2337 8 C7 -2.3133 0.6601 -0.0019 C.2 1 ****1 0.2647 9 C8 -2.1608 -0.8573 0.1777 C.3 1 ****1 0.1736 10 O1 -1.1030 -1.4451 -0.5779 O.3 1 ****1 -0.4780 11 O2 -3.4137 1.2113 -0.0538 O.2 1 ****1 -0.2708 12 C9 -1.0469 2.7463 -0.1108 C.ar 1 ****1 0.0416 13 C10 -1.7322 3.5258 0.8261 C.ar 1 ****1 -0.0392 14 C11 -1.6926 4.9188 0.7452 C.ar 1 ****1 -0.0479 15 C12 -1.0034 5.5521 -0.2942 C.ar 1 ****1 0.0368 16 C13 -0.3181 4.7775 -1.2394 C.ar 1 ****1 -0.0479 17 C14 -0.3418 3.3816 -1.1454 C.ar 1 ****1 -0.0392 18 C15 -0.9572 7.0418 -0.3938 C.2 1 ****1 0.2443 19 O3 -0.0289 7.5983 -0.9464 O.2 1 ****1 -0.2702 20 C16 3.9454 1.1122 0.3911 C.3 1 ****1 -0.0126 21 C17 3.7711 2.6011 0.7798 C.3 1 ****1 -0.0560 22 C18 4.6724 0.4249 1.5677 C.3 1 ****1 -0.0560 23 C19 4.8720 1.0450 -0.8400 C.3 1 ****1 -0.0560 24 N2 -2.0296 7.7017 0.1790 N.am 1 ****1 -0.3072 25 C20 -3.4489 -1.5860 -0.1856 C.3 1 ****1 -0.0190 26 C21 -2.1416 9.1399 0.1615 C.3 1 ****1 0.0371 27 C22 -3.0046 9.6118 1.3044 C.ar 1 ****1 -0.0303 28 C23 -2.4423 9.8624 2.5635 C.ar 1 ****1 -0.0568 29 C24 -3.2376 10.3111 3.6227 C.ar 1 ****1 -0.0585 30 C25 -4.6125 10.5001 3.4471 C.ar 1 ****1 -0.0504 31 C26 -5.1795 10.2300 2.1963 C.ar 1 ****1 -0.0585 32 C27 -4.3851 9.7824 1.1371 C.ar 1 ****1 -0.0568 33 C28 -5.4706 11.0230 4.5615 C.3 1 ****1 -0.0397 34 H 3.3607 -1.4725 -0.3904 H 1 ****1 0.0622 35 H 1.4244 2.1622 0.3951 H 1 ****1 0.0640 36 H 1.2078 -2.5069 -0.7996 H 1 ****1 0.0655 37 H -1.9228 -0.9720 1.2145 H 1 ****1 0.0829 38 H -2.2692 3.0696 1.5802 H 1 ****1 0.0636 39 H -2.1761 5.4864 1.4587 H 1 ****1 0.0626 40 H 0.2030 5.2355 -2.0034 H 1 ****1 0.0626 41 H 0.1637 2.8137 -1.8431 H 1 ****1 0.0636 42 H 3.1304 2.6742 1.6337 H 1 ****1 0.0238 43 H 3.3361 3.1350 -0.0391 H 1 ****1 0.0238 44 H 4.7262 3.0230 1.0135 H 1 ****1 0.0238 45 H 4.0510 0.4566 2.4382 H 1 ****1 0.0238 46 H 5.5913 0.9358 1.7665 H 1 ****1 0.0238 47 H 4.8784 -0.5938 1.3135 H 1 ****1 0.0238 48 H 4.3928 1.5152 -1.6732 H 1 ****1 0.0238 49 H 5.0766 0.0219 -1.0769 H 1 ****1 0.0238 50 H 5.7895 1.5514 -0.6239 H 1 ****1 0.0238 51 H -2.7385 7.1734 0.6122 H 1 ****1 0.1493 52 H -3.6545 -1.4494 -1.2267 H 1 ****1 0.0270 53 H -4.2577 -1.1904 0.3926 H 1 ****1 0.0270 54 H -3.3390 -2.6298 0.0224 H 1 ****1 0.0270 55 H -2.5817 9.4484 -0.7638 H 1 ****1 0.0512 56 H -1.1655 9.5662 0.2634 H 1 ****1 0.0512 57 H -1.4316 9.7145 2.7104 H 1 ****1 0.0621 58 H -2.8072 10.5041 4.5405 H 1 ****1 0.0620 59 H -6.1931 10.3626 2.0549 H 1 ****1 0.0620 60 H -4.8191 9.5757 0.2239 H 1 ****1 0.0621 61 H -4.8705 11.1693 5.4351 H 1 ****1 0.0278 62 H -6.2462 10.3175 4.7755 H 1 ****1 0.0278 63 H -5.9071 11.9549 4.2683 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 30 33 1 35 31 32 ar 36 32 27 ar 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 29 58 1 62 31 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 @MOLECULE DC-LH-0001118 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7151 -1.5564 -0.4693 C.ar 1 ****1 -0.0545 2 C2 2.8819 -0.3233 0.1824 C.ar 1 ****1 -0.0400 3 C3 1.7110 0.4173 0.4539 C.ar 1 ****1 -0.0327 4 C4 0.4230 -0.0439 0.1212 C.ar 1 ****1 0.0833 5 C5 0.3071 -1.3170 -0.4379 C.ar 1 ****1 0.1432 6 C6 1.4417 -2.0542 -0.7644 C.ar 1 ****1 -0.0178 7 N1 -0.7602 0.7216 0.3658 N.am 1 ****1 -0.2337 8 C7 -2.0146 0.1024 0.2814 C.2 1 ****1 0.2647 9 C8 -1.9259 -1.4268 0.1357 C.3 1 ****1 0.1736 10 O1 -0.8990 -1.8886 -0.7370 O.3 1 ****1 -0.4780 11 O2 -3.0945 0.6885 0.3685 O.2 1 ****1 -0.2708 12 C9 -0.6689 2.1391 0.5099 C.ar 1 ****1 0.0416 13 C10 0.0772 2.9029 -0.4023 C.ar 1 ****1 -0.0392 14 C11 0.1564 4.2933 -0.2852 C.ar 1 ****1 -0.0479 15 C12 -0.5132 4.9482 0.7603 C.ar 1 ****1 0.0368 16 C13 -1.2495 4.1925 1.6798 C.ar 1 ****1 -0.0479 17 C14 -1.3516 2.8030 1.5393 C.ar 1 ****1 -0.0392 18 C15 -0.4611 6.4275 0.9135 C.2 1 ****1 0.2443 19 O3 -0.5483 6.9447 2.0298 O.2 1 ****1 -0.2702 20 C16 4.2737 0.2114 0.5820 C.3 1 ****1 -0.0126 21 C17 4.8516 1.0806 -0.5523 C.3 1 ****1 -0.0560 22 C18 4.2094 1.0797 1.8622 C.3 1 ****1 -0.0560 23 C19 5.2804 -0.9263 0.8716 C.3 1 ****1 -0.0560 24 N2 -0.3442 7.1464 -0.2547 N.am 1 ****1 -0.3072 25 C20 -3.2384 -2.0111 -0.3763 C.3 1 ****1 -0.0190 26 C21 -0.3960 8.5907 -0.2663 C.3 1 ****1 0.0371 27 C22 0.2996 9.1316 -1.4878 C.ar 1 ****1 -0.0302 28 C23 1.6833 9.3646 -1.4672 C.ar 1 ****1 -0.0557 29 C24 2.3393 9.8411 -2.6046 C.ar 1 ****1 -0.0431 30 C25 1.6169 10.0751 -3.7724 C.ar 1 ****1 0.0410 31 C26 0.2446 9.8367 -3.8127 C.ar 1 ****1 -0.0431 32 C27 -0.4123 9.3621 -2.6746 C.ar 1 ****1 -0.0557 33 Cl1 2.4241 10.6598 -5.1749 Cl 1 ****1 -0.0835 34 H 3.5476 -2.1052 -0.7354 H 1 ****1 0.0622 35 H 1.8031 1.3356 0.9157 H 1 ****1 0.0640 36 H 1.3430 -2.9719 -1.2260 H 1 ****1 0.0655 37 H -1.6969 -1.7595 1.1266 H 1 ****1 0.0829 38 H 0.5755 2.4294 -1.1722 H 1 ****1 0.0636 39 H 0.7069 4.8382 -0.9670 H 1 ****1 0.0626 40 H -1.7211 4.6631 2.4679 H 1 ****1 0.0626 41 H -1.9338 2.2632 2.1985 H 1 ****1 0.0636 42 H 4.1722 1.8773 -0.7725 H 1 ****1 0.0238 43 H 4.9916 0.4794 -1.4263 H 1 ****1 0.0238 44 H 5.7920 1.4883 -0.2454 H 1 ****1 0.0238 45 H 3.5219 1.8858 1.7122 H 1 ****1 0.0238 46 H 5.1809 1.4744 2.0747 H 1 ****1 0.0238 47 H 3.8808 0.4790 2.6845 H 1 ****1 0.0238 48 H 5.3612 -1.5584 0.0121 H 1 ****1 0.0238 49 H 4.9382 -1.5015 1.7064 H 1 ****1 0.0238 50 H 6.2384 -0.5061 1.0966 H 1 ****1 0.0238 51 H -0.2222 6.6642 -1.1043 H 1 ****1 0.1493 52 H -3.4261 -1.6525 -1.3667 H 1 ****1 0.0270 53 H -4.0378 -1.7118 0.2689 H 1 ****1 0.0270 54 H -3.1720 -3.0790 -0.3902 H 1 ****1 0.0270 55 H 0.0875 8.9677 0.6107 H 1 ****1 0.0512 56 H -1.4198 8.9010 -0.2840 H 1 ****1 0.0512 57 H 2.2204 9.1825 -0.6050 H 1 ****1 0.0621 58 H 3.3555 10.0191 -2.5799 H 1 ****1 0.0632 59 H -0.2852 10.0102 -4.6812 H 1 ****1 0.0632 60 H -1.4276 9.1799 -2.7071 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 30 33 1 35 31 32 ar 36 32 27 ar 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 29 58 1 62 31 59 1 63 32 60 1 @MOLECULE DC-LH-0001119 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4914 -0.9742 -0.2915 C.ar 1 ****1 -0.0545 2 C2 2.6410 0.3682 0.0934 C.ar 1 ****1 -0.0400 3 C3 1.4634 1.1429 0.1963 C.ar 1 ****1 -0.0327 4 C4 0.1840 0.6055 -0.0621 C.ar 1 ****1 0.0833 5 C5 0.0901 -0.7551 -0.3676 C.ar 1 ****1 0.1432 6 C6 1.2321 -1.5309 -0.5187 C.ar 1 ****1 -0.0178 7 N1 -1.0204 1.3714 0.0118 N.am 1 ****1 -0.2337 8 C7 -2.2623 0.7192 0.0456 C.2 1 ****1 0.2647 9 C8 -2.1421 -0.8035 0.2027 C.3 1 ****1 0.1736 10 O1 -1.1035 -1.3931 -0.5714 O.3 1 ****1 -0.4780 11 O2 -3.3560 1.2869 0.0212 O.2 1 ****1 -0.2708 12 C9 -0.9645 2.7912 -0.0723 C.ar 1 ****1 0.0416 13 C10 -0.2278 3.4289 -1.0812 C.ar 1 ****1 -0.0392 14 C11 -0.1870 4.8270 -1.1569 C.ar 1 ****1 -0.0479 15 C12 -0.8928 5.6064 -0.2255 C.ar 1 ****1 0.0368 16 C13 -1.6306 4.9703 0.7734 C.ar 1 ****1 -0.0479 17 C14 -1.6823 3.5746 0.8394 C.ar 1 ****1 -0.0392 18 C15 -0.8024 7.0907 -0.3318 C.2 1 ****1 0.2443 19 O3 0.1516 7.6144 -0.8820 O.2 1 ****1 -0.2702 20 C16 4.0206 0.9802 0.4145 C.3 1 ****1 -0.0126 21 C17 4.0531 1.4634 1.8814 C.3 1 ****1 -0.0560 22 C18 5.1834 -0.0229 0.2292 C.3 1 ****1 -0.0560 23 C19 4.3186 2.1847 -0.5036 C.3 1 ****1 -0.0560 24 N2 -1.8661 7.7967 0.1980 N.am 1 ****1 -0.3072 25 C20 -3.4407 -1.5085 -0.1750 C.3 1 ****1 -0.0190 26 C21 -1.9425 9.2354 0.0977 C.3 1 ****1 0.0371 27 C22 -2.7872 9.7726 1.2253 C.ar 1 ****1 -0.0301 28 C23 -2.1972 10.0328 2.4728 C.ar 1 ****1 -0.0544 29 C24 -2.9681 10.5089 3.5331 C.ar 1 ****1 -0.0261 30 C25 -4.3302 10.7130 3.3511 C.ar 1 ****1 0.1234 31 C26 -4.9386 10.4403 2.1312 C.ar 1 ****1 -0.0261 32 C27 -4.1690 9.9646 1.0676 C.ar 1 ****1 -0.0544 33 F1 -5.0686 11.1769 4.3677 F 1 ****1 -0.2055 34 H 3.3314 -1.5620 -0.4089 H 1 ****1 0.0622 35 H 1.5415 2.1350 0.4695 H 1 ****1 0.0640 36 H 1.1493 -2.5205 -0.7995 H 1 ****1 0.0655 37 H -1.9103 -0.9370 1.2388 H 1 ****1 0.0829 38 H 0.2883 2.8636 -1.7733 H 1 ****1 0.0636 39 H 0.3635 5.2860 -1.8994 H 1 ****1 0.0626 40 H -2.1425 5.5348 1.4695 H 1 ****1 0.0626 41 H -2.2547 3.1179 1.5666 H 1 ****1 0.0636 42 H 3.8482 0.6397 2.5328 H 1 ****1 0.0238 43 H 3.3130 2.2230 2.0232 H 1 ****1 0.0238 44 H 5.0207 1.8622 2.1042 H 1 ****1 0.0238 45 H 5.0185 -0.8787 0.8500 H 1 ****1 0.0238 46 H 6.1054 0.4451 0.5045 H 1 ****1 0.0238 47 H 5.2307 -0.3290 -0.7950 H 1 ****1 0.0238 48 H 3.5362 2.9083 -0.4079 H 1 ****1 0.0238 49 H 4.3758 1.8533 -1.5194 H 1 ****1 0.0238 50 H 5.2505 2.6274 -0.2199 H 1 ****1 0.0238 51 H -2.5884 7.3075 0.6543 H 1 ****1 0.1493 52 H -3.6408 -1.3544 -1.2148 H 1 ****1 0.0270 53 H -4.2454 -1.1091 0.4061 H 1 ****1 0.0270 54 H -3.3468 -2.5566 0.0186 H 1 ****1 0.0270 55 H -2.3843 9.5049 -0.8388 H 1 ****1 0.0512 56 H -0.9582 9.6505 0.1598 H 1 ****1 0.0512 57 H -1.1868 9.8707 2.6058 H 1 ****1 0.0622 58 H -2.5300 10.7080 4.4460 H 1 ****1 0.0646 59 H -5.9529 10.5884 2.0125 H 1 ****1 0.0646 60 H -4.6175 9.7534 0.1625 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 30 33 1 35 31 32 ar 36 32 27 ar 37 1 34 1 38 3 35 1 39 6 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 21 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 28 57 1 61 29 58 1 62 31 59 1 63 32 60 1 @MOLECULE DC-LH-0001120 64 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4291 -0.8215 -0.2383 C.ar 1 ****1 -0.0545 2 C2 2.4696 0.5468 0.0834 C.ar 1 ****1 -0.0400 3 C3 1.2454 1.2439 0.0673 C.ar 1 ****1 -0.0327 4 C4 0.0249 0.6265 -0.2565 C.ar 1 ****1 0.0833 5 C5 0.0241 -0.7473 -0.5066 C.ar 1 ****1 0.1432 6 C6 1.2192 -1.4625 -0.5316 C.ar 1 ****1 -0.0178 7 N1 -1.2088 1.3420 -0.2951 N.am 1 ****1 -0.2337 8 C7 -2.4188 0.6440 -0.3426 C.2 1 ****1 0.2647 9 C8 -2.2448 -0.8630 -0.1018 C.3 1 ****1 0.1736 10 O1 -1.1253 -1.4482 -0.7648 O.3 1 ****1 -0.4780 11 O2 -3.5241 1.1669 -0.4875 O.2 1 ****1 -0.2708 12 C9 -1.1997 2.7582 -0.4119 C.ar 1 ****1 0.0416 13 C10 -0.5080 3.3799 -1.4593 C.ar 1 ****1 -0.0392 14 C11 -0.5279 4.7686 -1.5951 C.ar 1 ****1 -0.0479 15 C12 -1.2221 5.5644 -0.6672 C.ar 1 ****1 0.0368 16 C13 -1.8848 4.9466 0.3995 C.ar 1 ****1 -0.0479 17 C14 -1.9036 3.5498 0.5054 C.ar 1 ****1 -0.0392 18 C15 -1.2387 7.0488 -0.8057 C.2 1 ****1 0.2443 19 O3 -1.3712 7.7731 0.1871 O.2 1 ****1 -0.2702 20 C16 3.7979 1.2459 0.4370 C.3 1 ****1 -0.0126 21 C17 3.6205 2.7493 0.7603 C.3 1 ****1 -0.0560 22 C18 4.4443 0.5871 1.6741 C.3 1 ****1 -0.0560 23 C19 4.7873 1.1489 -0.7435 C.3 1 ****1 -0.0560 24 N2 -1.1040 7.5262 -2.0872 N.am 1 ****1 -0.3072 25 C20 -3.4903 -1.6366 -0.5180 C.3 1 ****1 -0.0190 26 C21 -1.0908 8.9339 -2.4137 C.3 1 ****1 0.0371 27 C22 -0.3995 9.1418 -3.7372 C.ar 1 ****1 -0.0301 28 C23 0.9558 8.8118 -3.8935 C.ar 1 ****1 -0.0536 29 C24 1.5905 8.9733 -5.1291 C.ar 1 ****1 -0.0196 30 C25 0.8876 9.4893 -6.2185 C.ar 1 ****1 0.1201 31 C26 -0.4653 9.7964 -6.0740 C.ar 1 ****1 -0.0196 32 C27 -1.1041 9.6278 -4.8432 C.ar 1 ****1 -0.0536 33 O4 1.5914 9.6196 -7.3858 O.3 1 ****1 -0.4951 34 C28 1.1336 10.6571 -8.2508 C.3 1 ****1 0.0788 35 H 3.3073 -1.3633 -0.2586 H 1 ****1 0.0622 36 H 1.2448 2.2487 0.3028 H 1 ****1 0.0640 37 H 1.2128 -2.4673 -0.7668 H 1 ****1 0.0655 38 H -2.0731 -0.9377 0.9517 H 1 ****1 0.0829 39 H 0.0202 2.8066 -2.1357 H 1 ****1 0.0636 40 H -0.0298 5.2142 -2.3815 H 1 ****1 0.0626 41 H -2.3616 5.5224 1.1110 H 1 ****1 0.0626 42 H -2.4396 3.1006 1.2643 H 1 ****1 0.0636 43 H 2.9385 2.8604 1.5773 H 1 ****1 0.0238 44 H 3.2332 3.2557 -0.0990 H 1 ****1 0.0238 45 H 4.5673 3.1710 1.0262 H 1 ****1 0.0238 46 H 3.7700 0.6461 2.5028 H 1 ****1 0.0238 47 H 5.3527 1.0980 1.9165 H 1 ****1 0.0238 48 H 4.6583 -0.4393 1.4608 H 1 ****1 0.0238 49 H 4.3537 1.6018 -1.6105 H 1 ****1 0.0238 50 H 4.9999 0.1202 -0.9470 H 1 ****1 0.0238 51 H 5.6944 1.6574 -0.4913 H 1 ****1 0.0238 52 H -1.0117 6.8758 -2.8205 H 1 ****1 0.1493 53 H -3.6328 -1.5416 -1.5742 H 1 ****1 0.0270 54 H -4.3430 -1.2419 -0.0061 H 1 ****1 0.0270 55 H -3.3695 -2.6695 -0.2659 H 1 ****1 0.0270 56 H -0.5673 9.4712 -1.6507 H 1 ****1 0.0512 57 H -2.0970 9.2921 -2.4792 H 1 ****1 0.0512 58 H 1.4890 8.4465 -3.0889 H 1 ****1 0.0622 59 H 2.5826 8.7097 -5.2357 H 1 ****1 0.0654 60 H -0.9988 10.1510 -6.8831 H 1 ****1 0.0654 61 H -2.1043 9.8638 -4.7493 H 1 ****1 0.0622 62 H 1.7412 10.6816 -9.1312 H 1 ****1 0.0660 63 H 1.1999 11.5979 -7.7454 H 1 ****1 0.0660 64 H 0.1163 10.4703 -8.5246 H 1 ****1 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 30 33 1 35 31 32 ar 36 32 27 ar 37 33 34 1 38 1 35 1 39 3 36 1 40 6 37 1 41 9 38 1 42 13 39 1 43 14 40 1 44 16 41 1 45 17 42 1 46 21 43 1 47 21 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 22 48 1 52 23 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 25 55 1 59 26 56 1 60 26 57 1 61 28 58 1 62 29 59 1 63 31 60 1 64 32 61 1 65 34 62 1 66 34 63 1 67 34 64 1 @MOLECULE DC-LH-0001121 63 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4483 -0.8072 -0.2104 C.ar 1 ****1 -0.0545 2 C2 2.4914 0.5624 0.0993 C.ar 1 ****1 -0.0400 3 C3 1.2657 1.2606 0.0904 C.ar 1 ****1 -0.0327 4 C4 0.0417 0.6433 -0.2117 C.ar 1 ****1 0.0833 5 C5 0.0381 -0.7345 -0.4396 C.ar 1 ****1 0.1432 6 C6 1.2331 -1.4503 -0.4754 C.ar 1 ****1 -0.0178 7 N1 -1.1911 1.3603 -0.2511 N.am 1 ****1 -0.2337 8 C7 -2.4012 0.6570 -0.2834 C.2 1 ****1 0.2647 9 C8 -2.2215 -0.8404 0.0097 C.3 1 ****1 0.1736 10 O1 -1.1153 -1.4419 -0.6604 O.3 1 ****1 -0.4780 11 O2 -3.5078 1.1713 -0.4492 O.2 1 ****1 -0.2708 12 C9 -1.1885 2.7789 -0.3641 C.ar 1 ****1 0.0416 13 C10 -0.4975 3.4256 -1.4010 C.ar 1 ****1 -0.0392 14 C11 -0.5405 4.8224 -1.5237 C.ar 1 ****1 -0.0479 15 C12 -1.2778 5.5857 -0.6066 C.ar 1 ****1 0.0368 16 C13 -1.9381 4.9430 0.4445 C.ar 1 ****1 -0.0479 17 C14 -1.9091 3.5497 0.5552 C.ar 1 ****1 -0.0392 18 C15 -1.3253 7.0744 -0.7544 C.2 1 ****1 0.2443 19 O3 -0.4049 7.6839 -1.2708 O.2 1 ****1 -0.2702 20 C16 3.8229 1.2696 0.4233 C.3 1 ****1 -0.0126 21 C17 4.5010 0.6372 1.6580 C.3 1 ****1 -0.0560 22 C18 4.7970 1.1546 -0.7680 C.3 1 ****1 -0.0560 23 C19 3.6311 2.7736 0.7294 C.3 1 ****1 -0.0560 24 N2 -2.4749 7.6731 -0.2798 N.am 1 ****1 -0.3072 25 C20 -3.4718 -1.6367 -0.3431 C.3 1 ****1 -0.0190 26 C21 -2.6752 9.1032 -0.3405 C.3 1 ****1 0.0371 27 C22 -4.0143 9.4898 0.2451 C.ar 1 ****1 -0.0303 28 C23 -4.1331 9.7985 1.6072 C.ar 1 ****1 -0.0565 29 C24 -5.3743 10.1328 2.1587 C.ar 1 ****1 -0.0498 30 C25 -6.5270 10.1579 1.3611 C.ar 1 ****1 0.0548 31 C26 -6.4089 9.8454 -0.0018 C.ar 1 ****1 -0.0498 32 C27 -5.1672 9.5086 -0.5523 C.ar 1 ****1 -0.0565 33 C28 -7.8760 10.5031 1.9458 C.3 1 ****1 0.4174 34 F1 -7.8396 10.7744 3.2809 F 1 ****1 -0.1659 35 F2 -8.4378 11.5965 1.3595 F 1 ****1 -0.1659 36 F3 -8.7800 9.4946 1.7978 F 1 ****1 -0.1659 37 H 3.3266 -1.3480 -0.2431 H 1 ****1 0.0622 38 H 1.2690 2.2678 0.3154 H 1 ****1 0.0640 39 H 1.2224 -2.4580 -0.6979 H 1 ****1 0.0655 40 H -2.0303 -0.8762 1.0619 H 1 ****1 0.0829 41 H 0.0466 2.8688 -2.0785 H 1 ****1 0.0636 42 H -0.0292 5.2887 -2.2893 H 1 ****1 0.0626 43 H -2.4511 5.5015 1.1445 H 1 ****1 0.0626 44 H -2.4229 3.0860 1.3207 H 1 ****1 0.0636 45 H 4.6520 -0.4080 1.4858 H 1 ****1 0.0238 46 H 3.8755 0.7706 2.5159 H 1 ****1 0.0238 47 H 5.4453 1.1108 1.8281 H 1 ****1 0.0238 48 H 4.9506 0.1225 -1.0048 H 1 ****1 0.0238 49 H 5.7327 1.6041 -0.5084 H 1 ****1 0.0238 50 H 4.3831 1.6576 -1.6169 H 1 ****1 0.0238 51 H 2.9585 2.8869 1.5537 H 1 ****1 0.0238 52 H 3.2264 3.2639 -0.1312 H 1 ****1 0.0238 53 H 4.5759 3.2104 0.9773 H 1 ****1 0.0238 54 H -3.1799 7.1087 0.1121 H 1 ****1 0.1493 55 H -3.6412 -1.5855 -1.3984 H 1 ****1 0.0270 56 H -4.3139 -1.2258 0.1736 H 1 ****1 0.0270 57 H -3.3383 -2.6577 -0.0524 H 1 ****1 0.0270 58 H -2.6363 9.4186 -1.3623 H 1 ****1 0.0512 59 H -1.9047 9.5791 0.2292 H 1 ****1 0.0512 60 H -3.2955 9.7789 2.2098 H 1 ****1 0.0621 61 H -5.4422 10.3633 3.1623 H 1 ****1 0.0623 62 H -7.2465 9.8641 -0.6044 H 1 ****1 0.0623 63 H -5.0996 9.2719 -1.5545 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 28 ar 31 28 29 ar 32 29 30 ar 33 30 31 ar 34 30 33 1 35 31 32 ar 36 32 27 ar 37 33 34 1 38 33 35 1 39 33 36 1 40 1 37 1 41 3 38 1 42 6 39 1 43 9 40 1 44 13 41 1 45 14 42 1 46 16 43 1 47 17 44 1 48 21 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 23 53 1 57 24 54 1 58 25 55 1 59 25 56 1 60 25 57 1 61 26 58 1 62 26 59 1 63 28 60 1 64 29 61 1 65 31 62 1 66 32 63 1 @MOLECULE DC-LH-0001122 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.8779 -1.7928 -0.2460 C.ar 1 ****1 -0.0545 2 C2 3.0995 -0.5826 0.4321 C.ar 1 ****1 -0.0400 3 C3 1.9730 0.2253 0.6821 C.ar 1 ****1 -0.0327 4 C4 0.6868 -0.1150 0.2178 C.ar 1 ****1 0.0833 5 C5 0.5058 -1.3634 -0.3801 C.ar 1 ****1 0.1432 6 C6 1.5954 -2.1859 -0.6369 C.ar 1 ****1 -0.0178 7 N1 -0.4307 0.7711 0.3216 N.am 1 ****1 -0.2337 8 C7 -1.7238 0.2785 0.0851 C.2 1 ****1 0.2647 9 C8 -1.7680 -1.2568 -0.0149 C.3 1 ****1 0.1736 10 O1 -0.7157 -1.8198 -0.7941 O.3 1 ****1 -0.4780 11 O2 -2.7411 0.9686 0.0145 O.2 1 ****1 -0.2708 12 C9 -0.1937 2.1790 0.3884 C.ar 1 ****1 0.0416 13 C10 -0.9475 3.0005 1.2377 C.ar 1 ****1 -0.0392 14 C11 -0.6906 4.3794 1.3162 C.ar 1 ****1 -0.0479 15 C12 0.3072 4.9527 0.5201 C.ar 1 ****1 0.0368 16 C13 1.0264 4.1474 -0.3675 C.ar 1 ****1 -0.0479 17 C14 0.7781 2.7765 -0.4312 C.ar 1 ****1 -0.0392 18 C15 0.6029 6.4086 0.5187 C.2 1 ****1 0.2445 19 O3 1.0503 6.9348 -0.4960 O.2 1 ****1 -0.2702 20 C16 4.5015 -0.1199 0.8739 C.3 1 ****1 -0.0126 21 C17 5.6114 -1.1040 0.4439 C.3 1 ****1 -0.0560 22 C18 4.8497 1.2536 0.2538 C.3 1 ****1 -0.0560 23 C19 4.5565 0.0232 2.4095 C.3 1 ****1 -0.0560 24 N2 0.4005 7.1044 1.6889 N.am 1 ****1 -0.3008 25 C20 -3.0818 -1.7493 -0.6123 C.3 1 ****1 -0.0190 26 C21 0.7059 8.5292 1.7423 C.3 1 ****1 0.1093 27 C22 -0.1639 9.2919 2.7356 C.2 1 ****1 0.3242 28 O4 0.1053 10.6287 2.6097 O.3 1 ****1 -0.4668 29 O5 -0.9654 8.7922 3.5042 O.2 1 ****1 -0.2491 30 C23 -0.7448 11.4989 3.3578 C.3 1 ****1 0.0817 31 H 3.6804 -2.4053 -0.4603 H 1 ****1 0.0622 32 H 2.0937 1.0957 1.2234 H 1 ****1 0.0640 33 H 1.4573 -3.0889 -1.1172 H 1 ****1 0.0655 34 H -1.6583 -1.5813 0.9988 H 1 ****1 0.0829 35 H -1.6994 2.5880 1.8117 H 1 ****1 0.0636 36 H -1.2383 4.9700 1.9614 H 1 ****1 0.0626 37 H 1.7437 4.5689 -0.9781 H 1 ****1 0.0626 38 H 1.3164 2.1925 -1.0901 H 1 ****1 0.0636 39 H 5.5930 -1.2197 -0.6197 H 1 ****1 0.0238 40 H 5.4460 -2.0534 0.9088 H 1 ****1 0.0238 41 H 6.5641 -0.7207 0.7445 H 1 ****1 0.0238 42 H 4.8185 1.1814 -0.8133 H 1 ****1 0.0238 43 H 5.8315 1.5460 0.5629 H 1 ****1 0.0238 44 H 4.1400 1.9837 0.5827 H 1 ****1 0.0238 45 H 4.3188 -0.9159 2.8640 H 1 ****1 0.0238 46 H 3.8487 0.7612 2.7246 H 1 ****1 0.0238 47 H 5.5402 0.3235 2.7047 H 1 ****1 0.0238 48 H 0.0515 6.6427 2.4853 H 1 ****1 0.1496 49 H -3.1630 -1.4101 -1.6238 H 1 ****1 0.0270 50 H -3.9001 -1.3645 -0.0403 H 1 ****1 0.0270 51 H -3.1041 -2.8189 -0.5919 H 1 ****1 0.0270 52 H 0.5558 8.9462 0.7684 H 1 ****1 0.0577 53 H 1.7205 8.6254 2.0681 H 1 ****1 0.0577 54 H -0.4518 12.5143 3.1905 H 1 ****1 0.0661 55 H -0.6609 11.2704 4.3998 H 1 ****1 0.0661 56 H -1.7587 11.3638 3.0436 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 27 29 2 31 28 27 1 32 28 30 1 33 1 31 1 34 3 32 1 35 6 33 1 36 9 34 1 37 13 35 1 38 14 36 1 39 16 37 1 40 17 38 1 41 21 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 47 1 50 24 48 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 30 54 1 57 30 55 1 58 30 56 1 @MOLECULE DC-LH-0001123 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5906 -1.1775 -0.3411 C.ar 1 ****1 -0.0545 2 C2 2.8184 0.0084 0.3763 C.ar 1 ****1 -0.0400 3 C3 1.6861 0.7739 0.7359 C.ar 1 ****1 -0.0327 4 C4 0.3778 0.3753 0.3975 C.ar 1 ****1 0.0833 5 C5 0.2027 -0.8559 -0.2392 C.ar 1 ****1 0.1432 6 C6 1.2982 -1.6089 -0.6413 C.ar 1 ****1 -0.0178 7 N1 -0.7739 1.1612 0.7008 N.am 1 ****1 -0.2337 8 C7 -2.0524 0.5909 0.5986 C.2 1 ****1 0.2647 9 C8 -2.0155 -0.9309 0.3839 C.3 1 ****1 0.1736 10 O1 -1.0285 -1.3680 -0.5450 O.3 1 ****1 -0.4780 11 O2 -3.1110 1.2073 0.7279 O.2 1 ****1 -0.2708 12 C9 -0.6427 2.5737 0.8323 C.ar 1 ****1 0.0416 13 C10 -1.2452 3.2442 1.9043 C.ar 1 ****1 -0.0392 14 C11 -1.1885 4.6428 1.9976 C.ar 1 ****1 -0.0479 15 C12 -0.5573 5.3900 0.9966 C.ar 1 ****1 0.0368 16 C13 0.0366 4.7231 -0.0828 C.ar 1 ****1 -0.0479 17 C14 0.0052 3.3255 -0.1588 C.ar 1 ****1 -0.0392 18 C15 -0.5731 6.8872 0.9739 C.2 1 ****1 0.2441 19 O3 -0.5053 7.4858 -0.0862 O.2 1 ****1 -0.2702 20 C16 4.2378 0.4764 0.7536 C.3 1 ****1 -0.0126 21 C17 4.3838 0.5710 2.2877 C.3 1 ****1 -0.0560 22 C18 5.3472 -0.4778 0.2525 C.3 1 ****1 -0.0560 23 C19 4.5138 1.8649 0.1391 C.3 1 ****1 -0.0560 24 N2 -0.6620 7.5234 2.2013 N.am 1 ****1 -0.3092 25 C20 -3.3564 -1.4649 -0.1080 C.3 1 ****1 -0.0190 26 C21 -0.6520 8.9791 2.2821 C.3 1 ****1 0.0353 27 C22 -0.7561 9.4776 3.7272 C.3 1 ****1 0.0628 28 O4 0.3722 9.0359 4.4912 O.3 1 ****1 -0.3814 29 C23 0.3053 9.5008 5.8368 C.3 1 ****1 0.0365 30 H 3.3964 -1.7418 -0.6528 H 1 ****1 0.0622 31 H 1.8217 1.6512 1.2622 H 1 ****1 0.0640 32 H 1.1561 -2.4882 -1.1625 H 1 ****1 0.0655 33 H -1.7719 -1.3165 1.3518 H 1 ****1 0.0829 34 H -1.7362 2.7036 2.6334 H 1 ****1 0.0636 35 H -1.6135 5.1222 2.8067 H 1 ****1 0.0626 36 H 0.5008 5.2662 -0.8276 H 1 ****1 0.0626 37 H 0.4620 2.8451 -0.9497 H 1 ****1 0.0636 38 H 4.1942 -0.3875 2.7238 H 1 ****1 0.0238 39 H 3.6813 1.2819 2.6697 H 1 ****1 0.0238 40 H 5.3772 0.8841 2.5327 H 1 ****1 0.0238 41 H 5.1883 -1.4545 0.6597 H 1 ****1 0.0238 42 H 6.3019 -0.1112 0.5672 H 1 ****1 0.0238 43 H 5.3189 -0.5279 -0.8159 H 1 ****1 0.0238 44 H 3.7634 2.5547 0.4646 H 1 ****1 0.0238 45 H 4.4933 1.7931 -0.9283 H 1 ****1 0.0238 46 H 5.4763 2.2097 0.4548 H 1 ****1 0.0238 47 H -0.7324 6.9887 3.0250 H 1 ****1 0.1491 48 H -3.5682 -1.0603 -1.0757 H 1 ****1 0.0270 49 H -4.1276 -1.1769 0.5755 H 1 ****1 0.0270 50 H -3.3145 -2.5324 -0.1691 H 1 ****1 0.0270 51 H -1.4817 9.3611 1.7249 H 1 ****1 0.0485 52 H 0.2777 9.3247 1.8808 H 1 ****1 0.0485 53 H -1.6523 9.0943 4.1685 H 1 ****1 0.0575 54 H -0.7755 10.5474 3.7243 H 1 ****1 0.0575 55 H 1.1611 9.1534 6.3771 H 1 ****1 0.0523 56 H -0.5843 9.1272 6.2993 H 1 ****1 0.0523 57 H 0.2889 10.5706 5.8441 H 1 ****1 0.0523 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 9 25 1 15 10 5 1 16 12 13 ar 17 13 14 ar 18 14 15 ar 19 15 16 ar 20 15 18 1 21 16 17 ar 22 17 12 ar 23 18 19 2 24 18 24 am 25 20 21 1 26 20 22 1 27 20 23 1 28 26 24 1 29 26 27 1 30 28 27 1 31 28 29 1 32 1 30 1 33 3 31 1 34 6 32 1 35 9 33 1 36 13 34 1 37 14 35 1 38 16 36 1 39 17 37 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 27 53 1 56 27 54 1 57 29 55 1 58 29 56 1 59 29 57 1 @MOLECULE DC-LH-0001124 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4556 -0.9356 -0.1520 C.ar 1 ****1 -0.0553 2 C2 2.5882 0.4077 0.2043 C.ar 1 ****1 -0.0485 3 C3 1.4353 1.1962 0.3341 C.ar 1 ****1 -0.0334 4 C4 0.1521 0.6608 0.1228 C.ar 1 ****1 0.0832 5 C5 0.0472 -0.7022 -0.1758 C.ar 1 ****1 0.1428 6 C6 1.1888 -1.4886 -0.3384 C.ar 1 ****1 -0.0178 7 N1 -1.0370 1.4377 0.2390 N.am 1 ****1 -0.2340 8 C7 -2.2828 0.8150 0.2927 C.2 1 ****1 0.2619 9 C8 -2.2155 -0.7069 0.3121 C.3 1 ****1 0.1661 10 O1 -1.1484 -1.3372 -0.3726 O.3 1 ****1 -0.4809 11 O2 -3.3663 1.3973 0.3697 O.2 1 ****1 -0.2712 12 C9 -0.9490 2.8540 0.2571 C.ar 1 ****1 0.0416 13 C10 -1.5259 3.5780 1.3067 C.ar 1 ****1 -0.0391 14 C11 -1.4383 4.9712 1.3322 C.ar 1 ****1 -0.0460 15 C12 -0.8014 5.6532 0.2877 C.ar 1 ****1 0.0591 16 C13 -0.2322 4.9357 -0.7697 C.ar 1 ****1 -0.0460 17 C14 -0.3085 3.5420 -0.7856 C.ar 1 ****1 -0.0391 18 C15 -0.7315 7.1346 0.2510 C.2 1 ****1 0.3389 19 O3 0.0960 7.7619 -0.3822 O.2 1 ****1 -0.2450 20 C16 3.9389 1.0265 0.4160 C.3 1 ****1 -0.0396 21 O4 -1.7724 7.6469 0.9540 O.3 1 ****1 -0.4645 22 C17 -1.9029 9.0632 0.8519 C.3 1 ****1 0.0820 23 H 3.2964 -1.5206 -0.2777 H 1 ****1 0.0621 24 H 1.5308 2.1913 0.5903 H 1 ****1 0.0640 25 H 1.0952 -2.4831 -0.5975 H 1 ****1 0.0655 26 H -3.1262 -1.0704 -0.1161 H 1 ****1 0.0795 27 H -2.0529 -0.9525 1.3408 H 1 ****1 0.0795 28 H -2.0181 3.0801 2.0648 H 1 ****1 0.0636 29 H -1.8431 5.4989 2.1213 H 1 ****1 0.0626 30 H 0.2434 5.4359 -1.5368 H 1 ****1 0.0626 31 H 0.1083 3.0143 -1.5684 H 1 ****1 0.0636 32 H 4.6970 0.2841 0.2778 H 1 ****1 0.0278 33 H 4.0000 1.4181 1.4099 H 1 ****1 0.0278 34 H 4.0827 1.8186 -0.2889 H 1 ****1 0.0278 35 H -2.7422 9.3868 1.4314 H 1 ****1 0.0661 36 H -2.0506 9.3349 -0.1724 H 1 ****1 0.0661 37 H -1.0137 9.5308 1.2203 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 1 24 21 22 1 25 1 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 20 32 1 35 20 33 1 36 20 34 1 37 22 35 1 38 22 36 1 39 22 37 1 @MOLECULE DC-LH-0001125 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4253 -0.9085 -0.1785 C.ar 1 ****1 -0.0553 2 C2 2.5725 0.4305 0.1901 C.ar 1 ****1 -0.0485 3 C3 1.4296 1.2394 0.3108 C.ar 1 ****1 -0.0334 4 C4 0.1408 0.7263 0.0813 C.ar 1 ****1 0.0832 5 C5 0.0245 -0.6357 -0.2269 C.ar 1 ****1 0.1428 6 C6 1.1542 -1.4400 -0.3848 C.ar 1 ****1 -0.0178 7 N1 -1.0464 1.5129 0.2008 N.am 1 ****1 -0.2340 8 C7 -2.2913 0.8829 0.2783 C.2 1 ****1 0.2619 9 C8 -2.2194 -0.6385 0.3043 C.3 1 ****1 0.1661 10 O1 -1.1787 -1.2543 -0.4320 O.3 1 ****1 -0.4809 11 O2 -3.3774 1.4592 0.3635 O.2 1 ****1 -0.2712 12 C9 -0.9670 2.9355 0.2003 C.ar 1 ****1 0.0416 13 C10 -0.2562 3.6187 -0.8002 C.ar 1 ****1 -0.0393 14 C11 -0.1968 5.0172 -0.8094 C.ar 1 ****1 -0.0511 15 C12 -0.8622 5.7498 0.1805 C.ar 1 ****1 -0.0026 16 C13 -1.5704 5.0773 1.1816 C.ar 1 ****1 -0.0511 17 C14 -1.6374 3.6806 1.1792 C.ar 1 ****1 -0.0393 18 C15 -0.8089 7.2318 0.2358 C.2 1 ****1 0.0717 19 O3 -0.8389 7.8554 1.2845 O.co2 1 ****1 -0.5446 20 C16 3.9332 1.0159 0.4339 C.3 1 ****1 -0.0396 21 O4 -0.7564 7.8243 -0.9745 O.co2 1 ****1 -0.5446 22 H 3.2590 -1.5049 -0.2982 H 1 ****1 0.0621 23 H 1.5387 2.2314 0.5735 H 1 ****1 0.0640 24 H 1.0476 -2.4303 -0.6548 H 1 ****1 0.0655 25 H -3.1468 -1.0102 -0.0786 H 1 ****1 0.0795 26 H -2.0154 -0.8854 1.3252 H 1 ****1 0.0795 27 H 0.2282 3.0831 -1.5374 H 1 ****1 0.0636 28 H 0.3364 5.5072 -1.5447 H 1 ****1 0.0625 29 H -2.0451 5.6136 1.9246 H 1 ****1 0.0625 30 H -2.1859 3.1940 1.9054 H 1 ****1 0.0636 31 H 4.6768 0.2587 0.2976 H 1 ****1 0.0278 32 H 3.9858 1.3915 1.4344 H 1 ****1 0.0278 33 H 4.1067 1.8146 -0.2566 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 ar 23 18 21 ar 24 1 22 1 25 3 23 1 26 6 24 1 27 9 25 1 28 9 26 1 29 13 27 1 30 14 28 1 31 16 29 1 32 17 30 1 33 20 31 1 34 20 32 1 35 20 33 1 @MOLECULE DC-LH-0001126 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5689 -1.3775 -0.4399 C.ar 1 ****1 -0.0553 2 C2 2.8964 -0.1207 0.0734 C.ar 1 ****1 -0.0485 3 C3 1.8663 0.7825 0.3812 C.ar 1 ****1 -0.0334 4 C4 0.5139 0.4429 0.1980 C.ar 1 ****1 0.0832 5 C5 0.2165 -0.8471 -0.2584 C.ar 1 ****1 0.1428 6 C6 1.2329 -1.7404 -0.6007 C.ar 1 ****1 -0.0178 7 N1 -0.5576 1.3361 0.4981 N.am 1 ****1 -0.2340 8 C7 -1.8667 0.8585 0.5734 C.2 1 ****1 0.2619 9 C8 -1.9915 -0.6491 0.3976 C.3 1 ****1 0.1661 10 O1 -1.0603 -1.3007 -0.4454 O.3 1 ****1 -0.4809 11 O2 -2.8634 1.5443 0.8091 O.2 1 ****1 -0.2712 12 C9 -0.2995 2.7251 0.6628 C.ar 1 ****1 0.0416 13 C10 0.3831 3.4506 -0.3256 C.ar 1 ****1 -0.0392 14 C11 0.5920 4.8252 -0.1789 C.ar 1 ****1 -0.0479 15 C12 0.1353 5.4878 0.9659 C.ar 1 ****1 0.0368 16 C13 -0.5622 4.7723 1.9463 C.ar 1 ****1 -0.0479 17 C14 -0.7861 3.4016 1.7882 C.ar 1 ****1 -0.0392 18 C15 0.3651 6.9551 1.0820 C.2 1 ****1 0.2438 19 O3 0.5038 7.6401 0.0779 O.2 1 ****1 -0.2702 20 C16 4.3301 0.2898 0.2428 C.3 1 ****1 -0.0396 21 N2 0.4412 7.4554 2.3664 N.am 1 ****1 -0.3144 22 C17 0.7006 8.8523 2.6028 C.3 1 ****1 0.0004 23 H 3.3173 -2.0385 -0.7007 H 1 ****1 0.0621 24 H 2.1069 1.7160 0.7497 H 1 ****1 0.0640 25 H 0.9943 -2.6725 -0.9740 H 1 ****1 0.0655 26 H -2.9671 -0.8434 0.0037 H 1 ****1 0.0795 27 H -1.7944 -1.0479 1.3707 H 1 ****1 0.0795 28 H 0.7335 2.9661 -1.1667 H 1 ****1 0.0636 29 H 1.0842 5.3526 -0.9169 H 1 ****1 0.0626 30 H -0.9118 5.2577 2.7873 H 1 ****1 0.0626 31 H -1.3148 2.8835 2.5072 H 1 ****1 0.0636 32 H 4.9689 -0.5213 -0.0380 H 1 ****1 0.0278 33 H 4.5090 0.5471 1.2659 H 1 ****1 0.0278 34 H 4.5344 1.1365 -0.3788 H 1 ****1 0.0278 35 H 0.3163 6.8487 3.1317 H 1 ****1 0.1487 36 H 0.8090 9.3584 1.6663 H 1 ****1 0.0426 37 H 1.6013 8.9567 3.1709 H 1 ****1 0.0426 38 H -0.1157 9.2797 3.1468 H 1 ****1 0.0426 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 1 23 1 26 3 24 1 27 6 25 1 28 9 26 1 29 9 27 1 30 13 28 1 31 14 29 1 32 16 30 1 33 17 31 1 34 20 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 @MOLECULE DC-LH-0001127 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3669 -1.0928 3.0329 C.ar 1 ****1 -0.0553 2 C2 -0.5084 -0.0260 3.2437 C.ar 1 ****1 -0.0485 3 C3 -0.8556 0.7988 2.1612 C.ar 1 ****1 -0.0334 4 C4 -0.3530 0.5615 0.8689 C.ar 1 ****1 0.0832 5 C5 0.4698 -0.5530 0.6769 C.ar 1 ****1 0.1428 6 C6 0.8518 -1.3582 1.7529 C.ar 1 ****1 -0.0178 7 N1 -0.6793 1.3878 -0.2543 N.am 1 ****1 -0.2340 8 C7 -0.3902 0.9558 -1.5440 C.2 1 ****1 0.2619 9 C8 0.1677 -0.4612 -1.6114 C.3 1 ****1 0.1661 10 O1 0.9873 -0.9015 -0.5409 O.3 1 ****1 -0.4809 11 O2 -0.5899 1.6071 -2.5820 O.2 1 ****1 -0.2712 12 C9 -1.2154 2.6915 -0.0340 C.ar 1 ****1 0.0416 13 C10 -2.3875 3.0982 -0.6829 C.ar 1 ****1 -0.0392 14 C11 -2.9176 4.3790 -0.4568 C.ar 1 ****1 -0.0479 15 C12 -2.2865 5.2579 0.4266 C.ar 1 ****1 0.0370 16 C13 -1.0772 4.8672 1.0220 C.ar 1 ****1 -0.0479 17 C14 -0.5479 3.5944 0.7953 C.ar 1 ****1 -0.0392 18 C15 -2.7648 6.6410 0.7173 C.2 1 ****1 0.2461 19 O3 -1.8939 7.4929 0.9138 O.2 1 ****1 -0.2700 20 C16 -1.0382 0.2765 4.6150 C.3 1 ****1 -0.0396 21 N2 -4.1214 6.9599 0.8142 N.am 1 ****1 -0.3036 22 C17 -4.4448 8.3406 1.1428 C.3 1 ****1 0.0031 23 C18 -5.2339 6.0268 0.8291 C.3 1 ****1 0.0031 24 H 0.6558 -1.6863 3.8262 H 1 ****1 0.0621 25 H -1.4927 1.5956 2.3171 H 1 ****1 0.0640 26 H 1.4943 -2.1512 1.6000 H 1 ****1 0.0655 27 H 0.7476 -0.5334 -2.5077 H 1 ****1 0.0795 28 H -0.6951 -1.0925 -1.5672 H 1 ****1 0.0795 29 H -2.8650 2.4528 -1.3313 H 1 ****1 0.0636 30 H -3.7777 4.6723 -0.9458 H 1 ****1 0.0626 31 H -0.5732 5.5277 1.6342 H 1 ****1 0.0626 32 H 0.3406 3.3203 1.2430 H 1 ****1 0.0636 33 H -0.6716 -0.4519 5.3077 H 1 ****1 0.0278 34 H -2.1077 0.2468 4.5988 H 1 ****1 0.0278 35 H -0.7130 1.2504 4.9162 H 1 ****1 0.0278 36 H -3.5559 8.9348 1.1011 H 1 ****1 0.0428 37 H -4.8578 8.3852 2.1289 H 1 ****1 0.0428 38 H -5.1585 8.7168 0.4399 H 1 ****1 0.0428 39 H -4.8825 5.0487 0.5745 H 1 ****1 0.0428 40 H -5.9699 6.3378 0.1174 H 1 ****1 0.0428 41 H -5.6691 6.0063 1.8064 H 1 ****1 0.0428 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 21 23 1 26 1 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 20 33 1 36 20 34 1 37 20 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 @MOLECULE DC-LH-0001128 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6748 -1.4389 -3.0581 C.ar 1 ****1 -0.0553 2 C2 -3.0322 -0.0890 -3.1170 C.ar 1 ****1 -0.0485 3 C3 -2.3534 0.8354 -2.3067 C.ar 1 ****1 -0.0334 4 C4 -1.3068 0.4316 -1.4603 C.ar 1 ****1 0.0832 5 C5 -0.9092 -0.9107 -1.4961 C.ar 1 ****1 0.1428 6 C6 -1.6103 -1.8471 -2.2559 C.ar 1 ****1 -0.0178 7 N1 -0.6115 1.3358 -0.6022 N.am 1 ****1 -0.2340 8 C7 0.6147 0.9632 -0.0487 C.2 1 ****1 0.2619 9 C8 1.1195 -0.3912 -0.5335 C.3 1 ****1 0.1661 10 O1 0.1425 -1.3929 -0.7643 O.3 1 ****1 -0.4809 11 O2 1.2874 1.6482 0.7236 O.2 1 ****1 -0.2712 12 C9 -1.2270 2.5607 -0.2203 C.ar 1 ****1 0.0416 13 C10 -2.5293 2.5765 0.3028 C.ar 1 ****1 -0.0392 14 C11 -3.1312 3.7820 0.6771 C.ar 1 ****1 -0.0479 15 C12 -2.4428 4.9916 0.5284 C.ar 1 ****1 0.0368 16 C13 -1.1335 4.9771 0.0267 C.ar 1 ****1 -0.0479 17 C14 -0.5254 3.7669 -0.3221 C.ar 1 ****1 -0.0392 18 C15 -3.1438 6.2586 0.8841 C.2 1 ****1 0.2441 19 O3 -4.3717 6.3063 0.8568 O.2 1 ****1 -0.2702 20 C16 -4.1674 0.3647 -3.9878 C.3 1 ****1 -0.0396 21 N2 -2.3513 7.3256 1.2421 N.am 1 ****1 -0.3116 22 C17 -2.9008 8.6153 1.6016 C.3 1 ****1 0.0091 23 C18 -3.0171 9.5195 0.3897 C.3 1 ****1 -0.0495 24 H -3.2002 -2.1351 -3.6097 H 1 ****1 0.0621 25 H -2.6283 1.8298 -2.3332 H 1 ****1 0.0640 26 H -1.3408 -2.8427 -2.2242 H 1 ****1 0.0655 27 H 1.7993 -0.7657 0.2030 H 1 ****1 0.0795 28 H 1.5562 -0.2004 -1.4915 H 1 ****1 0.0795 29 H -3.0473 1.6906 0.4121 H 1 ****1 0.0636 30 H -4.0876 3.7798 1.0649 H 1 ****1 0.0626 31 H -0.6165 5.8631 -0.0856 H 1 ****1 0.0626 32 H 0.4505 3.7637 -0.6580 H 1 ****1 0.0636 33 H -4.5586 -0.4718 -4.5284 H 1 ****1 0.0278 34 H -3.8146 1.1021 -4.6782 H 1 ****1 0.0278 35 H -4.9382 0.7871 -3.3776 H 1 ****1 0.0278 36 H -1.3741 7.2070 1.2540 H 1 ****1 0.1490 37 H -2.2602 9.0788 2.3226 H 1 ****1 0.0459 38 H -3.8794 8.4653 2.0074 H 1 ****1 0.0459 39 H -2.0459 9.6806 -0.0297 H 1 ****1 0.0245 40 H -3.4386 10.4579 0.6839 H 1 ****1 0.0245 41 H -3.6487 9.0580 -0.3404 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 1 24 1 27 3 25 1 28 6 26 1 29 9 27 1 30 9 28 1 31 13 29 1 32 14 30 1 33 16 31 1 34 17 32 1 35 20 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 @MOLECULE DC-LH-0001129 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.9640 -2.0941 -0.4715 C.ar 1 ****1 -0.0553 2 C2 3.0537 -0.8328 0.0978 C.ar 1 ****1 -0.0485 3 C3 1.8817 -0.1880 0.5539 C.ar 1 ****1 -0.0334 4 C4 0.6210 -0.7765 0.4369 C.ar 1 ****1 0.0832 5 C5 0.5847 -2.0864 -0.0887 C.ar 1 ****1 0.1428 6 C6 1.7357 -2.7392 -0.5590 C.ar 1 ****1 -0.0178 7 N1 -0.6182 -0.1100 0.7431 N.am 1 ****1 -0.2340 8 C7 -1.8078 -0.8591 0.6833 C.2 1 ****1 0.2619 9 C8 -1.5666 -2.3692 0.6521 C.3 1 ****1 0.1661 10 O1 -0.5830 -2.7881 -0.2636 O.3 1 ****1 -0.4809 11 O2 -2.9406 -0.4066 0.7725 O.2 1 ****1 -0.2712 12 C9 -0.6785 1.3315 0.7219 C.ar 1 ****1 0.0416 13 C10 -1.5022 2.0026 -0.1920 C.ar 1 ****1 -0.0392 14 C11 -1.5432 3.4108 -0.2405 C.ar 1 ****1 -0.0479 15 C12 -0.6468 4.1812 0.4960 C.ar 1 ****1 0.0370 16 C13 0.0401 3.5326 1.5266 C.ar 1 ****1 -0.0479 17 C14 0.0065 2.1260 1.6496 C.ar 1 ****1 -0.0392 18 C15 -0.4919 5.6629 0.2994 C.2 1 ****1 0.2466 19 O3 -0.6726 6.3647 1.2983 O.2 1 ****1 -0.2700 20 C16 4.3548 -0.0954 0.1478 C.3 1 ****1 -0.0396 21 N2 -0.0682 6.2099 -0.9443 N.am 1 ****1 -0.2981 22 C17 0.1449 7.6817 -0.9903 C.3 1 ****1 0.0121 23 C18 1.1772 8.2304 -1.9847 C.3 1 ****1 -0.0493 24 C19 0.1842 5.4341 -2.1737 C.3 1 ****1 0.0121 25 C20 -1.0417 4.9299 -2.9197 C.3 1 ****1 -0.0493 26 H 3.8135 -2.5562 -0.8321 H 1 ****1 0.0621 27 H 1.9601 0.7457 0.9864 H 1 ****1 0.0640 28 H 1.6705 -3.6860 -0.9645 H 1 ****1 0.0655 29 H -2.4878 -2.8488 0.3946 H 1 ****1 0.0795 30 H -1.2096 -2.6388 1.6241 H 1 ****1 0.0795 31 H -2.0893 1.4560 -0.8413 H 1 ****1 0.0636 32 H -2.2486 3.8783 -0.8311 H 1 ****1 0.0626 33 H 0.5795 4.0898 2.2075 H 1 ****1 0.0626 34 H 0.4963 1.6751 2.4382 H 1 ****1 0.0636 35 H 5.1348 -0.7222 -0.2315 H 1 ****1 0.0278 36 H 4.5738 0.1735 1.1600 H 1 ****1 0.0278 37 H 4.2864 0.7897 -0.4496 H 1 ****1 0.0278 38 H 0.4507 7.9894 -0.0122 H 1 ****1 0.0462 39 H -0.7896 8.0760 -1.3310 H 1 ****1 0.0462 40 H 2.1522 7.8811 -1.7159 H 1 ****1 0.0245 41 H 1.1623 9.3000 -1.9604 H 1 ****1 0.0245 42 H 0.9368 7.8927 -2.9712 H 1 ****1 0.0245 43 H 0.7749 4.5830 -1.9058 H 1 ****1 0.0462 44 H 0.6652 6.1144 -2.8450 H 1 ****1 0.0462 45 H -1.5758 4.2385 -2.3020 H 1 ****1 0.0245 46 H -0.7348 4.4403 -3.8202 H 1 ****1 0.0245 47 H -1.6768 5.7563 -3.1616 H 1 ****1 0.0245 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 21 24 1 26 22 23 1 27 24 25 1 28 1 26 1 29 3 27 1 30 6 28 1 31 9 29 1 32 9 30 1 33 13 31 1 34 14 32 1 35 16 33 1 36 17 34 1 37 20 35 1 38 20 36 1 39 20 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 @MOLECULE DC-LH-0001130 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8046 -0.9181 -4.1343 C.ar 1 ****1 -0.0553 2 C2 -0.8145 0.4784 -4.1523 C.ar 1 ****1 -0.0485 3 C3 -0.6808 1.1771 -2.9431 C.ar 1 ****1 -0.0334 4 C4 -0.5246 0.5010 -1.7201 C.ar 1 ****1 0.0832 5 C5 -0.4433 -0.8959 -1.7423 C.ar 1 ****1 0.1428 6 C6 -0.6119 -1.6020 -2.9341 C.ar 1 ****1 -0.0178 7 N1 -0.4172 1.1798 -0.4723 N.am 1 ****1 -0.2340 8 C7 0.0005 0.4949 0.6680 C.2 1 ****1 0.2619 9 C8 0.4202 -0.9454 0.4053 C.3 1 ****1 0.1661 10 O1 -0.2526 -1.6545 -0.6197 O.3 1 ****1 -0.4809 11 O2 0.0878 0.9806 1.7975 O.2 1 ****1 -0.2712 12 C9 -0.8213 2.5370 -0.3725 C.ar 1 ****1 0.0416 13 C10 -2.1080 2.9354 -0.7659 C.ar 1 ****1 -0.0392 14 C11 -2.5057 4.2708 -0.6401 C.ar 1 ****1 -0.0479 15 C12 -1.6212 5.2201 -0.1135 C.ar 1 ****1 0.0368 16 C13 -0.3334 4.8231 0.2706 C.ar 1 ****1 -0.0479 17 C14 0.0563 3.4867 0.1587 C.ar 1 ****1 -0.0392 18 C15 -2.0696 6.6389 0.0131 C.2 1 ****1 0.2441 19 O3 -2.9273 7.0850 -0.7351 O.2 1 ****1 -0.2702 20 C16 -1.0252 1.2338 -5.4320 C.3 1 ****1 -0.0396 21 N2 -1.4671 7.3670 1.0192 N.am 1 ****1 -0.3114 22 C17 -1.7944 8.7490 1.3002 C.3 1 ****1 0.0116 23 C18 -2.9518 8.9070 2.2848 C.3 1 ****1 -0.0402 24 C19 -2.6791 8.2605 3.6365 C.3 1 ****1 -0.0639 25 H -0.9403 -1.4452 -5.0111 H 1 ****1 0.0621 26 H -0.6975 2.2089 -2.9514 H 1 ****1 0.0640 27 H -0.5939 -2.6338 -2.9274 H 1 ****1 0.0655 28 H 0.2786 -1.4898 1.3155 H 1 ****1 0.0795 29 H 1.4312 -0.8724 0.0624 H 1 ****1 0.0795 30 H -2.7652 2.2389 -1.1505 H 1 ****1 0.0636 31 H -3.4522 4.5567 -0.9357 H 1 ****1 0.0626 32 H 0.3308 5.5222 0.6383 H 1 ****1 0.0626 33 H 0.9972 3.1987 0.4698 H 1 ****1 0.0636 34 H -1.1048 0.5428 -6.2451 H 1 ****1 0.0278 35 H -0.1958 1.8886 -5.6003 H 1 ****1 0.0278 36 H -1.9251 1.8085 -5.3629 H 1 ****1 0.0278 37 H -0.7823 6.9256 1.5720 H 1 ****1 0.1490 38 H -2.0619 9.2283 0.3817 H 1 ****1 0.0462 39 H -0.9318 9.1941 1.7505 H 1 ****1 0.0462 40 H -3.8238 8.4546 1.8607 H 1 ****1 0.0278 41 H -3.0859 9.9550 2.4538 H 1 ****1 0.0278 42 H -2.5392 7.2076 3.5066 H 1 ****1 0.0230 43 H -3.5103 8.4321 4.2881 H 1 ****1 0.0230 44 H -1.7963 8.6875 4.0645 H 1 ****1 0.0230 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 1 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 @MOLECULE DC-LH-0001131 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3670 -0.8464 2.3820 C.ar 1 ****1 -0.0553 2 C2 0.6914 0.2918 2.8282 C.ar 1 ****1 -0.0485 3 C3 -0.1617 0.9713 1.9439 C.ar 1 ****1 -0.0334 4 C4 -0.3356 0.5379 0.6172 C.ar 1 ****1 0.0832 5 C5 0.2961 -0.6476 0.2231 C.ar 1 ****1 0.1428 6 C6 1.1613 -1.3199 1.0869 C.ar 1 ****1 -0.0178 7 N1 -1.1408 1.2377 -0.3305 N.am 1 ****1 -0.2340 8 C7 -1.4977 0.6268 -1.5327 C.2 1 ****1 0.2619 9 C8 -1.0733 -0.8308 -1.6295 C.3 1 ****1 0.1661 10 O1 0.1568 -1.1899 -1.0258 O.3 1 ****1 -0.4809 11 O2 -2.1411 1.1577 -2.4399 O.2 1 ****1 -0.2712 12 C9 -1.4882 2.5954 -0.1000 C.ar 1 ****1 0.0416 13 C10 -2.8192 3.0082 -0.2366 C.ar 1 ****1 -0.0392 14 C11 -3.1798 4.3358 0.0063 C.ar 1 ****1 -0.0479 15 C12 -2.2032 5.2718 0.3599 C.ar 1 ****1 0.0368 16 C13 -0.8639 4.8739 0.4558 C.ar 1 ****1 -0.0479 17 C14 -0.5078 3.5435 0.2250 C.ar 1 ****1 -0.0392 18 C15 -2.5405 6.6851 0.6938 C.2 1 ****1 0.2443 19 O3 -1.8197 7.3124 1.4532 O.2 1 ****1 -0.2702 20 C16 0.9101 0.8259 4.2139 C.3 1 ****1 -0.0396 21 N2 -3.6671 7.2104 0.0988 N.am 1 ****1 -0.3090 22 C17 -4.0915 8.5744 0.3360 C.3 1 ****1 0.0178 23 C18 -5.1268 8.6387 1.4536 C.3 1 ****1 -0.0469 24 C19 -5.5999 10.0603 1.7063 C.3 1 ****1 -0.0469 25 H 2.0198 -1.3379 3.0123 H 1 ****1 0.0621 26 H -0.6714 1.8057 2.2740 H 1 ****1 0.0640 27 H 1.6504 -2.1701 0.7662 H 1 ****1 0.0655 28 H -1.0059 -1.0777 -2.6684 H 1 ****1 0.0795 29 H -1.8168 -1.3707 -1.0812 H 1 ****1 0.0795 30 H -3.5400 2.3258 -0.5192 H 1 ****1 0.0636 31 H -4.1668 4.6257 -0.0754 H 1 ****1 0.0626 32 H -0.1377 5.5661 0.6976 H 1 ****1 0.0626 33 H 0.4812 3.2569 0.2941 H 1 ****1 0.0636 34 H 1.5844 0.1839 4.7413 H 1 ****1 0.0278 35 H -0.0248 0.8647 4.7329 H 1 ****1 0.0278 36 H 1.3266 1.8097 4.1554 H 1 ****1 0.0278 37 H -4.1985 6.6422 -0.5045 H 1 ****1 0.1493 38 H -3.3976 8.7935 -0.4485 H 1 ****1 0.0493 39 H -5.3302 7.6500 1.8086 H 1 ****1 0.0247 40 H -6.0288 9.0759 1.0794 H 1 ****1 0.0247 41 H -4.7478 9.2352 2.2570 H 1 ****1 0.0247 42 H -6.1518 9.4637 2.4023 H 1 ****1 0.0247 43 H -6.2798 10.5730 1.0584 H 1 ****1 0.0247 44 H -5.0082 10.7747 2.2396 H 1 ****1 0.0247 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 22 24 1 27 1 25 1 28 3 26 1 29 6 27 1 30 9 28 1 31 9 29 1 32 13 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 20 34 1 37 20 35 1 38 20 36 1 39 21 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 46 24 44 1 @MOLECULE DC-LH-0001132 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.4961 -2.4270 -0.2818 C.ar 1 ****1 -0.0553 2 C2 -4.0644 -1.1600 -0.4349 C.ar 1 ****1 -0.0485 3 C3 -3.2227 -0.0401 -0.4921 C.ar 1 ****1 -0.0334 4 C4 -1.8226 -0.1773 -0.4471 C.ar 1 ****1 0.0832 5 C5 -1.2813 -1.4646 -0.3811 C.ar 1 ****1 0.1428 6 C6 -2.1096 -2.5784 -0.2561 C.ar 1 ****1 -0.0178 7 N1 -0.9388 0.9387 -0.4956 N.am 1 ****1 -0.2340 8 C7 0.4220 0.7478 -0.7394 C.2 1 ****1 0.2619 9 C8 0.7885 -0.6946 -1.0572 C.3 1 ****1 0.1661 10 O1 0.0656 -1.7071 -0.3766 O.3 1 ****1 -0.4809 11 O2 1.2783 1.6339 -0.7494 O.2 1 ****1 -0.2712 12 C9 -1.4074 2.2158 -0.0949 C.ar 1 ****1 0.0416 13 C10 -2.1027 2.3645 1.1153 C.ar 1 ****1 -0.0392 14 C11 -2.5090 3.6271 1.5484 C.ar 1 ****1 -0.0479 15 C12 -2.2191 4.7537 0.7734 C.ar 1 ****1 0.0368 16 C13 -1.5460 4.6061 -0.4467 C.ar 1 ****1 -0.0479 17 C14 -1.1223 3.3455 -0.8673 C.ar 1 ****1 -0.0392 18 C15 -2.6477 6.0942 1.2627 C.2 1 ****1 0.2441 19 O3 -3.6186 6.2042 1.9923 O.2 1 ****1 -0.2702 20 C16 -5.5544 -0.9899 -0.4946 C.3 1 ****1 -0.0396 21 N2 -1.8671 7.1501 0.8423 N.am 1 ****1 -0.3111 22 C17 -2.1272 8.5111 1.2453 C.3 1 ****1 0.0147 23 C18 -1.6049 9.4272 0.1822 C.3 1 ****1 -0.0254 24 C19 -0.1243 9.5002 -0.1081 C.3 1 ****1 -0.0485 25 C20 -0.8197 10.6651 0.5379 C.3 1 ****1 -0.0485 26 H -4.1049 -3.2549 -0.1873 H 1 ****1 0.0621 27 H -3.6372 0.9019 -0.5687 H 1 ****1 0.0640 28 H -1.6962 -3.5173 -0.1443 H 1 ****1 0.0655 29 H 1.8243 -0.8238 -0.8221 H 1 ****1 0.0795 30 H 0.5413 -0.8231 -2.0903 H 1 ****1 0.0795 31 H -2.3151 1.5335 1.6892 H 1 ****1 0.0636 32 H -3.0220 3.7288 2.4380 H 1 ****1 0.0626 33 H -1.3631 5.4331 -1.0363 H 1 ****1 0.0626 34 H -0.5973 3.2466 -1.7503 H 1 ****1 0.0636 35 H -6.0254 -1.9489 -0.4377 H 1 ****1 0.0278 36 H -5.8225 -0.5149 -1.4151 H 1 ****1 0.0278 37 H -5.8775 -0.3846 0.3264 H 1 ****1 0.0278 38 H -1.1051 6.9691 0.2459 H 1 ****1 0.1490 39 H -1.6326 8.7143 2.1722 H 1 ****1 0.0465 40 H -3.1785 8.6613 1.3758 H 1 ****1 0.0465 41 H -2.4851 9.2308 -0.3937 H 1 ****1 0.0316 42 H 0.2195 9.5759 -1.1186 H 1 ****1 0.0269 43 H 0.7247 8.8963 0.1358 H 1 ****1 0.0269 44 H -0.9702 11.5700 -0.0128 H 1 ****1 0.0269 45 H -0.6694 11.2332 1.4321 H 1 ****1 0.0269 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 23 1 29 1 26 1 30 3 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 20 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0001133 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7965 -1.0818 -3.7004 C.ar 1 ****1 -0.0553 2 C2 -2.7527 0.3143 -3.7118 C.ar 1 ****1 -0.0485 3 C3 -2.1319 0.9899 -2.6492 C.ar 1 ****1 -0.0334 4 C4 -1.5723 0.2913 -1.5667 C.ar 1 ****1 0.0832 5 C5 -1.5697 -1.1088 -1.6174 C.ar 1 ****1 0.1428 6 C6 -2.1963 -1.7910 -2.6615 C.ar 1 ****1 -0.0178 7 N1 -0.9902 0.9458 -0.4410 N.am 1 ****1 -0.2340 8 C7 -0.2262 0.2141 0.4713 C.2 1 ****1 0.2619 9 C8 0.0215 -1.2287 0.0541 C.3 1 ****1 0.1661 10 O1 -1.0151 -1.8939 -0.6435 O.3 1 ****1 -0.4809 11 O2 0.2677 0.6608 1.5087 O.2 1 ****1 -0.2712 12 C9 -1.2860 2.3127 -0.1724 C.ar 1 ****1 0.0416 13 C10 -2.6096 2.7766 -0.1281 C.ar 1 ****1 -0.0392 14 C11 -2.8867 4.1039 0.2213 C.ar 1 ****1 -0.0479 15 C12 -1.8416 4.9848 0.5365 C.ar 1 ****1 0.0368 16 C13 -0.5217 4.5299 0.4721 C.ar 1 ****1 -0.0479 17 C14 -0.2489 3.2015 0.1343 C.ar 1 ****1 -0.0392 18 C15 -2.1822 6.3787 0.9426 C.2 1 ****1 0.2443 19 O3 -3.2464 6.8840 0.5815 O.2 1 ****1 -0.2702 20 C16 -3.4191 1.0997 -4.8030 C.3 1 ****1 -0.0396 21 N2 -1.2621 7.0124 1.7550 N.am 1 ****1 -0.3085 22 C17 -1.4618 8.3263 2.2751 C.3 1 ****1 0.0235 23 C18 -0.9365 9.5224 1.5345 C.3 1 ****1 -0.0328 24 C19 -0.2863 9.0961 2.8175 C.3 1 ****1 -0.0328 25 H -3.2738 -1.5887 -4.4621 H 1 ****1 0.0621 26 H -2.0857 2.0208 -2.6637 H 1 ****1 0.0640 27 H -2.2152 -2.8228 -2.6642 H 1 ****1 0.0655 28 H 0.2211 -1.7898 0.9431 H 1 ****1 0.0795 29 H 0.8302 -1.1757 -0.6445 H 1 ****1 0.0795 30 H -3.3850 2.1344 -0.3548 H 1 ****1 0.0636 31 H -3.8637 4.4354 0.2470 H 1 ****1 0.0626 32 H 0.2552 5.1781 0.6751 H 1 ****1 0.0626 33 H 0.7288 2.8719 0.1105 H 1 ****1 0.0636 34 H -3.8357 0.4269 -5.5232 H 1 ****1 0.0278 35 H -2.6983 1.7308 -5.2795 H 1 ****1 0.0278 36 H -4.1986 1.7014 -4.3843 H 1 ****1 0.0278 37 H -0.4317 6.5364 1.9856 H 1 ****1 0.1493 38 H -2.4203 8.0342 2.6504 H 1 ****1 0.0498 39 H -1.5110 10.4245 1.5005 H 1 ****1 0.0284 40 H -0.5932 9.7023 0.5372 H 1 ****1 0.0284 41 H -0.3981 9.6932 3.6983 H 1 ****1 0.0284 42 H 0.7108 8.8457 3.1141 H 1 ****1 0.0284 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 22 1 28 1 25 1 29 3 26 1 30 6 27 1 31 9 28 1 32 9 29 1 33 13 30 1 34 14 31 1 35 16 32 1 36 17 33 1 37 20 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 @MOLECULE DC-LH-0001134 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.7022 -0.8713 -2.9328 C.ar 1 ****1 -0.0553 2 C2 -3.8621 0.5153 -2.8906 C.ar 1 ****1 -0.0485 3 C3 -2.9653 1.2844 -2.1332 C.ar 1 ****1 -0.0334 4 C4 -1.9155 0.6882 -1.4135 C.ar 1 ****1 0.0832 5 C5 -1.7351 -0.6952 -1.5369 C.ar 1 ****1 0.1428 6 C6 -2.6355 -1.4729 -2.2669 C.ar 1 ****1 -0.0178 7 N1 -1.0264 1.4360 -0.5842 N.am 1 ****1 -0.2340 8 C7 0.1386 0.8379 -0.0974 C.2 1 ****1 0.2619 9 C8 0.4004 -0.5554 -0.6639 C.3 1 ****1 0.1661 10 O1 -0.7239 -1.3784 -0.9184 O.3 1 ****1 -0.4809 11 O2 0.9374 1.3627 0.6802 O.2 1 ****1 -0.2712 12 C9 -1.3993 2.7411 -0.1471 C.ar 1 ****1 0.0416 13 C10 -2.6410 2.9712 0.4671 C.ar 1 ****1 -0.0392 14 C11 -3.0096 4.2614 0.8858 C.ar 1 ****1 -0.0479 15 C12 -2.1166 5.3340 0.7364 C.ar 1 ****1 0.0368 16 C13 -0.8866 5.1038 0.1134 C.ar 1 ****1 -0.0479 17 C14 -0.5253 3.8196 -0.3165 C.ar 1 ****1 -0.0392 18 C15 -2.5068 6.7107 1.2002 C.2 1 ****1 0.2443 19 O3 -3.6783 7.0390 1.2409 O.2 1 ****1 -0.2702 20 C16 -5.0131 1.1814 -3.5860 C.3 1 ****1 -0.0396 21 N2 -1.4509 7.5413 1.5606 N.am 1 ****1 -0.3085 22 C17 -1.6368 8.9160 1.9948 C.3 1 ****1 0.0234 23 C18 -0.4095 9.7981 1.7041 C.3 1 ****1 -0.0345 24 C19 -0.3049 10.7904 2.8670 C.3 1 ****1 -0.0513 25 C20 -1.5495 10.5578 3.7117 C.3 1 ****1 -0.0513 26 C21 -1.8454 9.0780 3.5014 C.3 1 ****1 -0.0345 27 H -4.3749 -1.4516 -3.4579 H 1 ****1 0.0621 28 H -3.0790 2.3097 -2.1040 H 1 ****1 0.0640 29 H -2.5111 -2.4963 -2.3138 H 1 ****1 0.0655 30 H 1.0255 -1.0729 0.0335 H 1 ****1 0.0795 31 H 0.8353 -0.3818 -1.6260 H 1 ****1 0.0795 32 H -3.2910 2.1831 0.6130 H 1 ****1 0.0636 33 H -3.9394 4.4205 1.3041 H 1 ****1 0.0626 34 H -0.2351 5.8908 -0.0321 H 1 ****1 0.0626 35 H 0.3934 3.6687 -0.7617 H 1 ****1 0.0636 36 H -5.5865 0.4462 -4.1109 H 1 ****1 0.0278 37 H -4.6399 1.9051 -4.2802 H 1 ****1 0.0278 38 H -5.6336 1.6679 -2.8627 H 1 ****1 0.0278 39 H -0.5355 7.1815 1.5197 H 1 ****1 0.1493 40 H -2.5070 9.2102 1.4462 H 1 ****1 0.0498 41 H -0.5410 10.3225 0.7808 H 1 ****1 0.0283 42 H 0.4794 9.2091 1.6157 H 1 ****1 0.0283 43 H -0.2840 11.7955 2.5004 H 1 ****1 0.0266 44 H 0.5919 10.6468 3.4326 H 1 ****1 0.0266 45 H -2.3629 11.1634 3.3704 H 1 ****1 0.0266 46 H -1.4105 10.8145 4.7411 H 1 ****1 0.0266 47 H -2.8503 8.8399 3.7815 H 1 ****1 0.0283 48 H -1.2317 8.4298 4.0916 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 22 1 30 1 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0001135 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9180 -0.1672 -4.3876 C.ar 1 ****1 -0.0553 2 C2 0.9751 1.1572 -3.9517 C.ar 1 ****1 -0.0485 3 C3 0.3834 1.5035 -2.7241 C.ar 1 ****1 -0.0334 4 C4 -0.2956 0.5551 -1.9379 C.ar 1 ****1 0.0832 5 C5 -0.3018 -0.7733 -2.3877 C.ar 1 ****1 0.1428 6 C6 0.2897 -1.1300 -3.6027 C.ar 1 ****1 -0.0178 7 N1 -0.9544 0.8794 -0.7093 N.am 1 ****1 -0.2340 8 C7 -1.4633 -0.1419 0.0971 C.2 1 ****1 0.2619 9 C8 -1.0670 -1.5443 -0.3416 C.3 1 ****1 0.1661 10 O1 -0.9161 -1.7980 -1.7226 O.3 1 ****1 -0.4809 11 O2 -2.1434 0.0238 1.1119 O.2 1 ****1 -0.2712 12 C9 -1.1865 2.2393 -0.3423 C.ar 1 ****1 0.0416 13 C10 -1.7877 3.1386 -1.2351 C.ar 1 ****1 -0.0392 14 C11 -2.0660 4.4552 -0.8490 C.ar 1 ****1 -0.0479 15 C12 -1.7637 4.8896 0.4457 C.ar 1 ****1 0.0368 16 C13 -1.1494 4.0041 1.3396 C.ar 1 ****1 -0.0479 17 C14 -0.8788 2.6850 0.9519 C.ar 1 ****1 -0.0392 18 C15 -2.0873 6.2696 0.9152 C.2 1 ****1 0.2443 19 O3 -1.3955 6.8122 1.7634 O.2 1 ****1 -0.2702 20 C16 1.5962 2.2205 -4.8101 C.3 1 ****1 -0.0396 21 N2 -3.2190 6.8366 0.3635 N.am 1 ****1 -0.3085 22 C17 -3.7004 8.1648 0.7373 C.3 1 ****1 0.0234 23 C18 -5.2216 8.2564 0.5447 C.3 1 ****1 -0.0345 24 C19 -5.6348 8.2964 -0.9277 C.3 1 ****1 -0.0514 25 C20 -4.8995 9.3896 -1.6961 C.3 1 ****1 -0.0529 26 C21 -3.3869 9.2797 -1.5301 C.3 1 ****1 -0.0514 27 C22 -2.9826 9.2655 -0.0561 C.3 1 ****1 -0.0345 28 H 1.3412 -0.4326 -5.2907 H 1 ****1 0.0621 29 H 0.4489 2.4783 -2.3914 H 1 ****1 0.0640 30 H 0.2604 -2.1117 -3.9194 H 1 ****1 0.0655 31 H -1.8177 -2.2139 0.0230 H 1 ****1 0.0795 32 H -0.0840 -1.6777 0.0595 H 1 ****1 0.0795 33 H -2.0279 2.8258 -2.1888 H 1 ****1 0.0636 34 H -2.4962 5.1081 -1.5226 H 1 ****1 0.0626 35 H -0.8951 4.3240 2.2872 H 1 ****1 0.0626 36 H -0.4479 2.0336 1.6265 H 1 ****1 0.0636 37 H 1.9933 1.7751 -5.6982 H 1 ****1 0.0278 38 H 2.3844 2.7006 -4.2687 H 1 ****1 0.0278 39 H 0.8536 2.9438 -5.0752 H 1 ****1 0.0278 40 H -3.7227 6.3247 -0.3099 H 1 ****1 0.1493 41 H -3.4776 8.3173 1.7727 H 1 ****1 0.0498 42 H -5.5730 9.1471 1.0221 H 1 ****1 0.0283 43 H -5.6528 7.3767 0.9750 H 1 ****1 0.0283 44 H -6.6872 8.4804 -0.9866 H 1 ****1 0.0266 45 H -5.3823 7.3546 -1.3684 H 1 ****1 0.0266 46 H -5.2194 10.3436 -1.3323 H 1 ****1 0.0265 47 H -5.1290 9.2774 -2.7352 H 1 ****1 0.0265 48 H -2.9232 10.1164 -2.0094 H 1 ****1 0.0266 49 H -3.0674 8.3599 -1.9737 H 1 ****1 0.0266 50 H -3.2250 10.2140 0.3758 H 1 ****1 0.0283 51 H -1.9318 9.0698 -0.0080 H 1 ****1 0.0283 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 27 22 1 31 1 28 1 32 3 29 1 33 6 30 1 34 9 31 1 35 9 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 17 36 1 40 20 37 1 41 20 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 @MOLECULE DC-LH-0001136 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5785 -0.6698 0.8097 C.ar 1 ****1 -0.0553 2 C2 2.1497 0.4214 1.5670 C.ar 1 ****1 -0.0485 3 C3 0.9334 1.0396 1.2424 C.ar 1 ****1 -0.0334 4 C4 0.1405 0.5879 0.1719 C.ar 1 ****1 0.0832 5 C5 0.5625 -0.5489 -0.5255 C.ar 1 ****1 0.1428 6 C6 1.7830 -1.1576 -0.2271 C.ar 1 ****1 -0.0178 7 N1 -1.0776 1.2259 -0.2072 N.am 1 ****1 -0.2340 8 C7 -1.9503 0.5969 -1.0967 C.2 1 ****1 0.2619 9 C8 -1.5218 -0.8087 -1.5020 C.3 1 ****1 0.1661 10 O1 -0.1380 -1.0989 -1.5630 O.3 1 ****1 -0.4809 11 O2 -3.0061 1.0734 -1.5179 O.2 1 ****1 -0.2712 12 C9 -1.3368 2.5604 0.2155 C.ar 1 ****1 0.0416 13 C10 -2.5771 2.9026 0.7616 C.ar 1 ****1 -0.0392 14 C11 -2.8428 4.2184 1.1632 C.ar 1 ****1 -0.0479 15 C12 -1.9061 5.2334 0.9503 C.ar 1 ****1 0.0370 16 C13 -0.6557 4.8845 0.4175 C.ar 1 ****1 -0.0479 17 C14 -0.3723 3.5644 0.0571 C.ar 1 ****1 -0.0392 18 C15 -2.1260 6.6745 1.2783 C.2 1 ****1 0.2466 19 O3 -1.1286 7.3440 1.5710 O.2 1 ****1 -0.2700 20 C16 2.9942 0.9782 2.6756 C.3 1 ****1 -0.0396 21 N2 -3.3803 7.2592 1.2048 N.am 1 ****1 -0.2975 22 C17 -4.6666 6.6710 0.8557 C.3 1 ****1 0.0150 23 C18 -5.6018 7.8525 0.6364 C.3 1 ****1 -0.0357 24 C19 -5.0080 8.9266 1.5361 C.3 1 ****1 -0.0357 25 C20 -3.5133 8.6977 1.3815 C.3 1 ****1 0.0150 26 H 3.4854 -1.1163 1.0170 H 1 ****1 0.0621 27 H 0.6125 1.8450 1.8023 H 1 ****1 0.0640 28 H 2.0982 -1.9725 -0.7763 H 1 ****1 0.0655 29 H -1.9272 -0.9950 -2.4745 H 1 ****1 0.0795 30 H -1.8870 -1.4329 -0.7134 H 1 ****1 0.0795 31 H -3.3046 2.1787 0.8701 H 1 ****1 0.0636 32 H -3.7404 4.4405 1.6214 H 1 ****1 0.0626 33 H 0.0644 5.6126 0.2900 H 1 ****1 0.0626 34 H 0.5549 3.3270 -0.3289 H 1 ****1 0.0636 35 H 3.8783 0.3851 2.7828 H 1 ****1 0.0278 36 H 2.4393 0.9599 3.5903 H 1 ****1 0.0278 37 H 3.2671 1.9866 2.4440 H 1 ****1 0.0278 38 H -5.0244 6.0524 1.6520 H 1 ****1 0.0465 39 H -4.5986 6.0493 -0.0125 H 1 ****1 0.0465 40 H -6.6017 7.6121 0.9318 H 1 ****1 0.0281 41 H -5.6727 8.1512 -0.3887 H 1 ****1 0.0281 42 H -5.3163 8.7934 2.5521 H 1 ****1 0.0281 43 H -5.3164 9.9178 1.2769 H 1 ****1 0.0281 44 H -2.9888 9.0213 2.2562 H 1 ****1 0.0465 45 H -3.1006 9.2479 0.5618 H 1 ****1 0.0465 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 21 1 29 1 26 1 30 3 27 1 31 6 28 1 32 9 29 1 33 9 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 20 35 1 39 20 36 1 40 20 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 @MOLECULE DC-LH-0001137 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.2319 -0.3723 -3.9232 C.ar 1 ****1 -0.0553 2 C2 -2.0948 1.0148 -3.8318 C.ar 1 ****1 -0.0485 3 C3 -1.6972 1.5845 -2.6113 C.ar 1 ****1 -0.0334 4 C4 -1.4232 0.7872 -1.4857 C.ar 1 ****1 0.0832 5 C5 -1.4982 -0.6035 -1.6311 C.ar 1 ****1 0.1428 6 C6 -1.9275 -1.1787 -2.8280 C.ar 1 ****1 -0.0178 7 N1 -1.0385 1.3334 -0.2242 N.am 1 ****1 -0.2340 8 C7 -0.5016 0.5017 0.7607 C.2 1 ****1 0.2619 9 C8 -0.2902 -0.9379 0.3093 C.3 1 ****1 0.1661 10 O1 -1.2134 -1.4782 -0.6186 O.3 1 ****1 -0.4809 11 O2 -0.1707 0.8557 1.8936 O.2 1 ****1 -0.2712 12 C9 -1.3102 2.6999 0.0705 C.ar 1 ****1 0.0416 13 C10 -2.6000 3.2259 -0.1061 C.ar 1 ****1 -0.0392 14 C11 -2.8854 4.5504 0.2425 C.ar 1 ****1 -0.0479 15 C12 -1.8704 5.3877 0.7142 C.ar 1 ****1 0.0370 16 C13 -0.5907 4.8569 0.9237 C.ar 1 ****1 -0.0479 17 C14 -0.3174 3.5189 0.6198 C.ar 1 ****1 -0.0392 18 C15 -2.1241 6.7974 1.1251 C.2 1 ****1 0.2466 19 O3 -1.5055 7.2149 2.1016 O.2 1 ****1 -0.2700 20 C16 -2.4219 1.8961 -5.0018 C.3 1 ****1 -0.0396 21 N2 -3.0541 7.5873 0.4341 N.am 1 ****1 -0.2975 22 C17 -3.2888 8.9306 0.9660 C.3 1 ****1 0.0150 23 C18 -4.7009 9.4276 0.6644 C.3 1 ****1 -0.0371 24 C19 -5.0581 9.2734 -0.8113 C.3 1 ****1 -0.0502 25 C20 -4.7978 7.8447 -1.2815 C.3 1 ****1 -0.0371 26 C21 -3.3554 7.4401 -0.9920 C.3 1 ****1 0.0150 27 H -2.5591 -0.8008 -4.8032 H 1 ****1 0.0621 28 H -1.6042 2.6097 -2.5389 H 1 ****1 0.0640 29 H -2.0198 -2.2039 -2.9022 H 1 ****1 0.0655 30 H -0.3176 -1.5543 1.1834 H 1 ****1 0.0795 31 H 0.6428 -0.9232 -0.2143 H 1 ****1 0.0795 32 H -3.3456 2.6291 -0.4972 H 1 ****1 0.0636 33 H -3.8483 4.9104 0.1510 H 1 ****1 0.0626 34 H 0.1564 5.4579 1.3053 H 1 ****1 0.0626 35 H 0.6225 3.1335 0.8019 H 1 ****1 0.0636 36 H -2.7023 1.2898 -5.8376 H 1 ****1 0.0278 37 H -1.5639 2.4819 -5.2580 H 1 ****1 0.0278 38 H -3.2327 2.5449 -4.7438 H 1 ****1 0.0278 39 H -2.5842 9.6045 0.5253 H 1 ****1 0.0464 40 H -3.1732 8.8897 2.0289 H 1 ****1 0.0464 41 H -4.7671 10.4621 0.9297 H 1 ****1 0.0280 42 H -5.3878 8.8373 1.2342 H 1 ****1 0.0280 43 H -4.4618 9.9479 -1.3895 H 1 ****1 0.0266 44 H -6.0972 9.4944 -0.9392 H 1 ****1 0.0266 45 H -4.9759 7.7829 -2.3348 H 1 ****1 0.0280 46 H -5.4544 7.1830 -0.7564 H 1 ****1 0.0280 47 H -2.6951 8.0642 -1.5570 H 1 ****1 0.0464 48 H -3.2231 6.4148 -1.2681 H 1 ****1 0.0464 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 @MOLECULE DC-LH-0001138 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2483 -1.2885 2.4586 C.ar 1 ****1 -0.0553 2 C2 0.9560 0.0021 2.9025 C.ar 1 ****1 -0.0485 3 C3 0.1238 0.8238 2.1225 C.ar 1 ****1 -0.0334 4 C4 -0.4158 0.3802 0.9010 C.ar 1 ****1 0.0832 5 C5 -0.1456 -0.9386 0.5109 C.ar 1 ****1 0.1428 6 C6 0.6932 -1.7581 1.2702 C.ar 1 ****1 -0.0178 7 N1 -1.2416 1.1937 0.0655 N.am 1 ****1 -0.2340 8 C7 -1.9216 0.6294 -1.0151 C.2 1 ****1 0.2619 9 C8 -1.8150 -0.8867 -1.0958 C.3 1 ****1 0.1661 10 O1 -0.6299 -1.5030 -0.6372 O.3 1 ****1 -0.4809 11 O2 -2.6060 1.2519 -1.8262 O.2 1 ****1 -0.2712 12 C9 -1.3740 2.5863 0.3198 C.ar 1 ****1 0.0416 13 C10 -2.6494 3.1500 0.4340 C.ar 1 ****1 -0.0392 14 C11 -2.8025 4.5060 0.7268 C.ar 1 ****1 -0.0479 15 C12 -1.6915 5.3442 0.8182 C.ar 1 ****1 0.0370 16 C13 -0.4095 4.7916 0.6660 C.ar 1 ****1 -0.0479 17 C14 -0.2532 3.4205 0.4221 C.ar 1 ****1 -0.0392 18 C15 -1.8076 6.7862 1.1971 C.2 1 ****1 0.2467 19 O3 -0.9147 7.2586 1.8930 O.2 1 ****1 -0.2700 20 C16 1.5485 0.5329 4.1760 C.3 1 ****1 -0.0396 21 N2 -2.9240 7.5305 0.7986 N.am 1 ****1 -0.2932 22 C17 -2.9648 8.9364 1.2314 C.3 1 ****1 0.0385 23 C18 -4.4008 9.4628 1.3049 C.3 1 ****1 0.0635 24 O4 -5.0875 9.2726 0.0589 O.3 1 ****1 -0.3767 25 C19 -5.1425 7.8780 -0.2679 C.3 1 ****1 0.0635 26 C20 -3.7349 7.2865 -0.4088 C.3 1 ****1 0.0385 27 H 1.8753 -1.8946 3.0104 H 1 ****1 0.0621 28 H -0.0968 1.7759 2.4540 H 1 ****1 0.0640 29 H 0.9027 -2.7163 0.9492 H 1 ****1 0.0655 30 H -1.9349 -1.1578 -2.1239 H 1 ****1 0.0795 31 H -2.5706 -1.2390 -0.4251 H 1 ****1 0.0795 32 H -3.4842 2.5581 0.3005 H 1 ****1 0.0636 33 H -3.7475 4.8924 0.8773 H 1 ****1 0.0626 34 H 0.4222 5.3987 0.7341 H 1 ****1 0.0626 35 H 0.6933 3.0229 0.3172 H 1 ****1 0.0636 36 H 2.1494 -0.2253 4.6330 H 1 ****1 0.0278 37 H 0.7623 0.8160 4.8443 H 1 ****1 0.0278 38 H 2.1560 1.3864 3.9581 H 1 ****1 0.0278 39 H -2.4125 9.5305 0.5336 H 1 ****1 0.0487 40 H -2.5357 8.9977 2.2097 H 1 ****1 0.0487 41 H -4.3783 10.5075 1.5351 H 1 ****1 0.0575 42 H -4.9222 8.9201 2.0655 H 1 ****1 0.0575 43 H -5.6665 7.7566 -1.1929 H 1 ****1 0.0575 44 H -5.6488 7.3642 0.5223 H 1 ****1 0.0575 45 H -3.2508 7.7371 -1.2499 H 1 ****1 0.0487 46 H -3.8266 6.2291 -0.5442 H 1 ****1 0.0487 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE DC-LH-0001139 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9429 -0.9517 3.0128 C.ar 1 ****1 -0.0553 2 C2 0.1756 0.1731 3.3205 C.ar 1 ****1 -0.0485 3 C3 -0.4882 0.8453 2.2857 C.ar 1 ****1 -0.0334 4 C4 -0.3908 0.4195 0.9488 C.ar 1 ****1 0.0832 5 C5 0.3148 -0.7578 0.6826 C.ar 1 ****1 0.1428 6 C6 1.0010 -1.4229 1.7002 C.ar 1 ****1 -0.0178 7 N1 -0.9990 1.1285 -0.1314 N.am 1 ****1 -0.2340 8 C7 -1.1337 0.5136 -1.3769 C.2 1 ****1 0.2619 9 C8 -0.6705 -0.9403 -1.3996 C.3 1 ****1 0.1661 10 O1 0.4252 -1.2929 -0.5715 O.3 1 ****1 -0.4809 11 O2 -1.6100 1.0379 -2.3850 O.2 1 ****1 -0.2712 12 C9 -1.3550 2.4970 0.0455 C.ar 1 ****1 0.0416 13 C10 -2.6066 2.9714 -0.3608 C.ar 1 ****1 -0.0392 14 C11 -2.9598 4.3090 -0.1418 C.ar 1 ****1 -0.0479 15 C12 -2.0562 5.1950 0.4615 C.ar 1 ****1 0.0370 16 C13 -0.8163 4.7182 0.8894 C.ar 1 ****1 -0.0479 17 C14 -0.4541 3.3936 0.6438 C.ar 1 ****1 -0.0392 18 C15 -2.4914 6.5958 0.7153 C.2 1 ****1 0.2467 19 O3 -3.6735 6.7738 0.9937 O.2 1 ****1 -0.2700 20 C16 0.1108 0.7110 4.7197 C.3 1 ****1 -0.0396 21 N2 -1.5692 7.6512 0.6580 N.am 1 ****1 -0.2960 22 C17 -2.0797 8.9886 0.9792 C.3 1 ****1 0.0240 23 C18 -2.5616 9.7387 -0.2653 C.3 1 ****1 0.0096 24 S1 -1.2132 9.9743 -1.4810 S.3 1 ****1 -0.1577 25 C19 -0.6350 8.2459 -1.5716 C.3 1 ****1 0.0096 26 C20 -0.3639 7.6620 -0.1838 C.3 1 ****1 0.0240 27 H 1.4684 -1.4358 3.7574 H 1 ****1 0.0621 28 H -1.0625 1.6729 2.5099 H 1 ****1 0.0640 29 H 1.5535 -2.2666 1.4811 H 1 ****1 0.0655 30 H -0.3982 -1.1738 -2.4077 H 1 ****1 0.0795 31 H -1.4972 -1.4951 -1.0076 H 1 ****1 0.0795 32 H -3.2725 2.3333 -0.8239 H 1 ****1 0.0636 33 H -3.8930 4.6451 -0.4269 H 1 ****1 0.0626 34 H -0.1667 5.3463 1.3881 H 1 ****1 0.0626 35 H 0.4894 3.0676 0.9055 H 1 ****1 0.0636 36 H 0.6708 0.0747 5.3728 H 1 ****1 0.0278 37 H -0.9089 0.7443 5.0422 H 1 ****1 0.0278 38 H 0.5243 1.6976 4.7421 H 1 ****1 0.0278 39 H -1.2975 9.5541 1.4410 H 1 ****1 0.0473 40 H -2.9161 8.8715 1.6363 H 1 ****1 0.0473 41 H -2.9330 10.6976 0.0303 H 1 ****1 0.0392 42 H -3.3295 9.1554 -0.7289 H 1 ****1 0.0392 43 H 0.2688 8.2129 -2.1434 H 1 ****1 0.0392 44 H -1.4043 7.6623 -2.0325 H 1 ****1 0.0392 45 H 0.3877 8.2521 0.2977 H 1 ****1 0.0473 46 H -0.0417 6.6495 -0.3101 H 1 ****1 0.0473 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 21 1 30 1 27 1 31 3 28 1 32 6 29 1 33 9 30 1 34 9 31 1 35 13 32 1 36 14 33 1 37 16 34 1 38 17 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 @MOLECULE DC-LH-0001140 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.4892 -0.9531 -2.9247 C.ar 1 ****1 -0.0553 2 C2 -3.4799 0.4273 -3.1414 C.ar 1 ****1 -0.0485 3 C3 -2.6843 1.2420 -2.3220 C.ar 1 ****1 -0.0334 4 C4 -1.8798 0.6918 -1.3093 C.ar 1 ****1 0.0832 5 C5 -1.8436 -0.7002 -1.1736 C.ar 1 ****1 0.1428 6 C6 -2.6706 -1.5150 -1.9454 C.ar 1 ****1 -0.0178 7 N1 -1.0745 1.4912 -0.4478 N.am 1 ****1 -0.2340 8 C7 -0.0634 0.8950 0.3112 C.2 1 ****1 0.2619 9 C8 0.1219 -0.5894 0.0263 C.3 1 ****1 0.1661 10 O1 -1.0484 -1.3372 -0.2597 O.3 1 ****1 -0.4809 11 O2 0.6659 1.4755 1.1174 O.2 1 ****1 -0.2712 12 C9 -1.4238 2.8505 -0.2159 C.ar 1 ****1 0.0416 13 C10 -2.7476 3.2095 0.0886 C.ar 1 ****1 -0.0392 14 C11 -3.0698 4.5288 0.4251 C.ar 1 ****1 -0.0479 15 C12 -2.0640 5.5025 0.4675 C.ar 1 ****1 0.0368 16 C13 -0.7561 5.1559 0.1173 C.ar 1 ****1 -0.0479 17 C14 -0.4341 3.8372 -0.2017 C.ar 1 ****1 -0.0392 18 C15 -2.4063 6.8832 0.9200 C.2 1 ****1 0.2443 19 O3 -3.5397 7.3136 0.7963 O.2 1 ****1 -0.2702 20 C16 -4.3259 1.0483 -4.2141 C.3 1 ****1 -0.0396 21 N2 -1.3683 7.5880 1.5009 N.am 1 ****1 -0.3072 22 C17 -1.5292 8.9377 1.9789 C.3 1 ****1 0.0371 23 C18 -0.5846 9.2270 3.1195 C.ar 1 ****1 -0.0303 24 C19 0.7128 9.6973 2.8674 C.ar 1 ****1 -0.0571 25 C20 1.5823 9.9860 3.9215 C.ar 1 ****1 -0.0615 26 C21 1.1709 9.7948 5.2388 C.ar 1 ****1 -0.0617 27 C22 -0.1081 9.3084 5.5030 C.ar 1 ****1 -0.0615 28 C23 -0.9802 9.0198 4.4494 C.ar 1 ****1 -0.0571 29 H -4.1037 -1.5586 -3.4911 H 1 ****1 0.0621 30 H -2.6898 2.2640 -2.4654 H 1 ****1 0.0640 31 H -2.6770 -2.5355 -1.7917 H 1 ****1 0.0655 32 H 0.5846 -1.0285 0.8854 H 1 ****1 0.0795 33 H 0.7065 -0.6315 -0.8690 H 1 ****1 0.0795 34 H -3.4898 2.4929 0.0638 H 1 ****1 0.0636 35 H -4.0462 4.7837 0.6415 H 1 ****1 0.0626 36 H -0.0228 5.8818 0.0946 H 1 ****1 0.0626 37 H 0.5413 3.5882 -0.4287 H 1 ****1 0.0636 38 H -4.8606 0.2817 -4.7351 H 1 ****1 0.0278 39 H -3.6990 1.5763 -4.9018 H 1 ****1 0.0278 40 H -5.0215 1.7295 -3.7701 H 1 ****1 0.0278 41 H -0.4897 7.1530 1.5909 H 1 ****1 0.1493 42 H -2.5358 9.0710 2.3165 H 1 ****1 0.0512 43 H -1.3090 9.6105 1.1766 H 1 ****1 0.0512 44 H 1.0277 9.8312 1.8938 H 1 ****1 0.0621 45 H 2.5309 10.3415 3.7244 H 1 ****1 0.0618 46 H 1.8121 10.0130 6.0175 H 1 ****1 0.0618 47 H -0.4119 9.1611 6.4782 H 1 ****1 0.0618 48 H -1.9227 8.6513 4.6515 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 1 29 1 33 3 30 1 34 6 31 1 35 9 32 1 36 9 33 1 37 13 34 1 38 14 35 1 39 16 36 1 40 17 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 24 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0001141 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5802 -0.1025 1.6053 C.ar 1 ****1 -0.0553 2 C2 1.9553 0.9997 2.1936 C.ar 1 ****1 -0.0485 3 C3 0.8159 1.5443 1.5831 C.ar 1 ****1 -0.0334 4 C4 0.2766 0.9860 0.4113 C.ar 1 ****1 0.0832 5 C5 0.8726 -0.1698 -0.1053 C.ar 1 ****1 0.1428 6 C6 2.0378 -0.6879 0.4608 C.ar 1 ****1 -0.0178 7 N1 -0.8713 1.5270 -0.2421 N.am 1 ****1 -0.2340 8 C7 -1.5573 0.7629 -1.1866 C.2 1 ****1 0.2619 9 C8 -1.0171 -0.6571 -1.3325 C.3 1 ****1 0.1661 10 O1 0.3863 -0.8259 -1.2040 O.3 1 ****1 -0.4809 11 O2 -2.5364 1.1374 -1.8332 O.2 1 ****1 -0.2712 12 C9 -1.2333 2.8820 -0.0029 C.ar 1 ****1 0.0416 13 C10 -2.5411 3.2224 0.3568 C.ar 1 ****1 -0.0392 14 C11 -2.8647 4.5517 0.6597 C.ar 1 ****1 -0.0479 15 C12 -1.8988 5.5633 0.5560 C.ar 1 ****1 0.0368 16 C13 -0.6018 5.2324 0.1503 C.ar 1 ****1 -0.0479 17 C14 -0.2747 3.9012 -0.1253 C.ar 1 ****1 -0.0392 18 C15 -2.2730 6.9576 0.9315 C.2 1 ****1 0.2443 19 O3 -3.1741 7.1554 1.7428 O.2 1 ****1 -0.2702 20 C16 2.4996 1.6256 3.4442 C.3 1 ****1 -0.0396 21 N2 -1.5719 7.9719 0.3209 N.am 1 ****1 -0.3072 22 C17 -1.8690 9.3616 0.5902 C.3 1 ****1 0.0374 23 C18 -0.9732 10.2687 -0.2220 C.ar 1 ****1 -0.0274 24 C19 0.2613 10.6645 0.3252 C.ar 1 ****1 -0.0568 25 C20 1.1348 11.4849 -0.3896 C.ar 1 ****1 -0.0614 26 C21 0.7898 11.9210 -1.6637 C.ar 1 ****1 -0.0615 27 C22 -0.4236 11.5289 -2.2270 C.ar 1 ****1 -0.0585 28 C23 -1.3076 10.6898 -1.5273 C.ar 1 ****1 -0.0458 29 C24 -2.6088 10.3105 -2.1805 C.3 1 ****1 -0.0394 30 H 3.4453 -0.4848 2.0182 H 1 ****1 0.0621 31 H 0.3642 2.3718 2.0030 H 1 ****1 0.0640 32 H 2.4992 -1.5054 0.0323 H 1 ****1 0.0655 33 H -1.2980 -1.0119 -2.3021 H 1 ****1 0.0795 34 H -1.4400 -1.2022 -0.5146 H 1 ****1 0.0795 35 H -3.2697 2.4927 0.3991 H 1 ****1 0.0636 36 H -3.8226 4.7886 0.9620 H 1 ****1 0.0626 37 H 0.1133 5.9703 0.0543 H 1 ****1 0.0626 38 H 0.6847 3.6642 -0.4228 H 1 ****1 0.0636 39 H 3.3636 1.0836 3.7674 H 1 ****1 0.0278 40 H 1.7536 1.5978 4.2108 H 1 ****1 0.0278 41 H 2.7695 2.6419 3.2460 H 1 ****1 0.0278 42 H -0.8528 7.7469 -0.3128 H 1 ****1 0.1493 43 H -1.7162 9.5577 1.6309 H 1 ****1 0.0512 44 H -2.8866 9.5533 0.3208 H 1 ****1 0.0512 45 H 0.5248 10.3429 1.2697 H 1 ****1 0.0621 46 H 2.0357 11.7675 0.0270 H 1 ****1 0.0618 47 H 1.4307 12.5340 -2.1915 H 1 ****1 0.0618 48 H -0.6763 11.8596 -3.1713 H 1 ****1 0.0620 49 H -2.6525 10.7350 -3.1617 H 1 ****1 0.0278 50 H -3.4236 10.6818 -1.5946 H 1 ****1 0.0278 51 H -2.6759 9.2448 -2.2496 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @MOLECULE DC-LH-0001142 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4382 -0.3567 -3.6025 C.ar 1 ****1 -0.0553 2 C2 -2.4166 1.0400 -3.5749 C.ar 1 ****1 -0.0485 3 C3 -1.9042 1.6923 -2.4446 C.ar 1 ****1 -0.0334 4 C4 -1.3775 0.9679 -1.3624 C.ar 1 ****1 0.0832 5 C5 -1.3373 -0.4276 -1.4519 C.ar 1 ****1 0.1428 6 C6 -1.8988 -1.0884 -2.5440 C.ar 1 ****1 -0.0178 7 N1 -0.8399 1.6020 -0.2077 N.am 1 ****1 -0.2340 8 C7 -0.0290 0.8864 0.6720 C.2 1 ****1 0.2619 9 C8 0.2359 -0.5510 0.2326 C.3 1 ****1 0.1661 10 O1 -0.7970 -1.2187 -0.4743 O.3 1 ****1 -0.4809 11 O2 0.4893 1.3423 1.6926 O.2 1 ****1 -0.2712 12 C9 -1.1971 2.9460 0.0730 C.ar 1 ****1 0.0416 13 C10 -2.5466 3.3098 0.2144 C.ar 1 ****1 -0.0392 14 C11 -2.8978 4.6307 0.5105 C.ar 1 ****1 -0.0479 15 C12 -1.9021 5.6024 0.6562 C.ar 1 ****1 0.0368 16 C13 -0.5560 5.2459 0.4813 C.ar 1 ****1 -0.0479 17 C14 -0.2053 3.9196 0.2174 C.ar 1 ****1 -0.0392 18 C15 -2.2963 7.0098 0.9905 C.2 1 ****1 0.2443 19 O3 -3.3696 7.4600 0.6203 O.2 1 ****1 -0.2702 20 C16 -2.9557 1.8487 -4.7179 C.3 1 ****1 -0.0396 21 N2 -1.3797 7.6978 1.7556 N.am 1 ****1 -0.3072 22 C17 -1.5817 9.0752 2.1488 C.3 1 ****1 0.0385 23 C18 -0.4640 9.5654 3.0400 C.ar 1 ****1 -0.0120 24 C19 -0.5883 9.3981 4.4325 C.ar 1 ****1 -0.0557 25 C20 0.4230 9.8129 5.3041 C.ar 1 ****1 -0.0614 26 C21 1.5875 10.3838 4.8008 C.ar 1 ****1 -0.0604 27 C22 1.7346 10.5498 3.4251 C.ar 1 ****1 -0.0431 28 C23 0.7159 10.1502 2.5497 C.ar 1 ****1 0.0456 29 Cl1 0.9767 10.4208 0.8641 Cl 1 ****1 -0.0832 30 H -2.8545 -0.8489 -4.4085 H 1 ****1 0.0621 31 H -1.9141 2.7235 -2.4069 H 1 ****1 0.0640 32 H -1.9155 -2.1199 -2.5692 H 1 ****1 0.0655 33 H 0.4436 -1.1226 1.1130 H 1 ****1 0.0795 34 H 1.0432 -0.4790 -0.4660 H 1 ****1 0.0795 35 H -3.2841 2.5972 0.0990 H 1 ****1 0.0636 36 H -3.8910 4.8884 0.6214 H 1 ****1 0.0626 37 H 0.1788 5.9674 0.5480 H 1 ****1 0.0626 38 H 0.7891 3.6581 0.1289 H 1 ****1 0.0636 39 H -3.3017 1.1914 -5.4880 H 1 ****1 0.0278 40 H -2.1817 2.4771 -5.1066 H 1 ****1 0.0278 41 H -3.7681 2.4545 -4.3744 H 1 ****1 0.0278 42 H -0.5595 7.2362 2.0445 H 1 ****1 0.1493 43 H -2.5084 9.1535 2.6781 H 1 ****1 0.0512 44 H -1.5962 9.6784 1.2652 H 1 ****1 0.0512 45 H -1.4409 8.9616 4.8165 H 1 ****1 0.0621 46 H 0.3054 9.6954 6.3226 H 1 ****1 0.0618 47 H 2.3382 10.6828 5.4427 H 1 ****1 0.0618 48 H 2.5990 10.9694 3.0487 H 1 ****1 0.0632 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 @MOLECULE DC-LH-0001143 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4187 -0.1863 1.4090 C.ar 1 ****1 -0.0553 2 C2 1.8232 0.9355 1.9901 C.ar 1 ****1 -0.0485 3 C3 0.7060 1.5130 1.3696 C.ar 1 ****1 -0.0334 4 C4 0.1528 0.9623 0.2002 C.ar 1 ****1 0.0832 5 C5 0.7231 -0.2072 -0.3142 C.ar 1 ****1 0.1428 6 C6 1.8701 -0.7555 0.2596 C.ar 1 ****1 -0.0178 7 N1 -0.9863 1.5215 -0.4512 N.am 1 ****1 -0.2340 8 C7 -1.6819 0.7774 -1.4039 C.2 1 ****1 0.2619 9 C8 -1.1683 -0.6504 -1.5575 C.3 1 ****1 0.1661 10 O1 0.2290 -0.8512 -1.4164 O.3 1 ****1 -0.4809 11 O2 -2.6526 1.1744 -2.0497 O.2 1 ****1 -0.2712 12 C9 -1.3451 2.8697 -0.1861 C.ar 1 ****1 0.0416 13 C10 -2.6481 3.1979 0.2051 C.ar 1 ****1 -0.0392 14 C11 -2.9767 4.5234 0.5161 C.ar 1 ****1 -0.0479 15 C12 -2.0166 5.5350 0.3888 C.ar 1 ****1 0.0368 16 C13 -0.7200 5.2131 -0.0252 C.ar 1 ****1 -0.0479 17 C14 -0.3883 3.8888 -0.3107 C.ar 1 ****1 -0.0392 18 C15 -2.3848 6.9373 0.7378 C.2 1 ****1 0.2443 19 O3 -3.2200 7.1676 1.6010 O.2 1 ****1 -0.2702 20 C16 2.3661 1.5370 3.2531 C.3 1 ****1 -0.0396 21 N2 -1.7409 7.9154 0.0065 N.am 1 ****1 -0.3071 22 C17 -1.9838 9.3177 0.2554 C.3 1 ****1 0.0399 23 C18 -1.1506 10.1820 -0.6494 C.ar 1 ****1 0.0048 24 C19 -1.5971 10.5236 -1.9349 C.ar 1 ****1 -0.0543 25 C20 -0.8101 11.3241 -2.7688 C.ar 1 ****1 -0.0613 26 C21 0.4341 11.7813 -2.3337 C.ar 1 ****1 -0.0590 27 C22 0.8928 11.4365 -1.0641 C.ar 1 ****1 -0.0261 28 C23 0.1030 10.6419 -0.2369 C.ar 1 ****1 0.1281 29 F1 0.5665 10.3225 0.9797 F 1 ****1 -0.2051 30 H 3.2669 -0.5954 1.8312 H 1 ****1 0.0621 31 H 0.2813 2.3594 1.7798 H 1 ****1 0.0640 32 H 2.3138 -1.5838 -0.1669 H 1 ****1 0.0655 33 H -1.4463 -0.9901 -2.5333 H 1 ****1 0.0795 34 H -1.6101 -1.1931 -0.7480 H 1 ****1 0.0795 35 H -3.3686 2.4614 0.2646 H 1 ****1 0.0636 36 H -3.9287 4.7552 0.8400 H 1 ****1 0.0626 37 H -0.0090 5.9552 -0.1195 H 1 ****1 0.0626 38 H 0.5695 3.6562 -0.6164 H 1 ****1 0.0636 39 H 3.2122 0.9711 3.5828 H 1 ****1 0.0278 40 H 1.6096 1.5211 4.0096 H 1 ****1 0.0278 41 H 2.6636 2.5480 3.0675 H 1 ****1 0.0278 42 H -1.1048 7.6526 -0.6974 H 1 ****1 0.1493 43 H -1.7385 9.5393 1.2731 H 1 ****1 0.0513 44 H -3.0163 9.5224 0.0635 H 1 ****1 0.0513 45 H -2.5124 10.1818 -2.2672 H 1 ****1 0.0622 46 H -1.1509 11.5775 -3.7094 H 1 ****1 0.0618 47 H 1.0127 12.3730 -2.9502 H 1 ****1 0.0618 48 H 1.8140 11.7685 -0.7381 H 1 ****1 0.0646 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 28 23 ar 32 28 29 1 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 27 48 1 @MOLECULE DC-LH-0001144 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.0191 -0.6044 1.8983 C.ar 1 ****1 -0.0553 2 C2 1.3714 0.5046 2.4504 C.ar 1 ****1 -0.0485 3 C3 0.4581 1.2289 1.6654 C.ar 1 ****1 -0.0334 4 C4 0.1505 0.8286 0.3544 C.ar 1 ****1 0.0832 5 C5 0.7571 -0.3328 -0.1420 C.ar 1 ****1 0.1428 6 C6 1.7134 -1.0211 0.6041 C.ar 1 ****1 -0.0178 7 N1 -0.7926 1.5159 -0.4645 N.am 1 ****1 -0.2340 8 C7 -1.3176 0.8950 -1.5977 C.2 1 ****1 0.2619 9 C8 -0.8428 -0.5411 -1.7867 C.3 1 ****1 0.1661 10 O1 0.4844 -0.8379 -1.3852 O.3 1 ****1 -0.4809 11 O2 -2.1325 1.3993 -2.3721 O.2 1 ****1 -0.2712 12 C9 -1.1486 2.8556 -0.1587 C.ar 1 ****1 0.0416 13 C10 -2.4903 3.1977 0.0362 C.ar 1 ****1 -0.0392 14 C11 -2.8468 4.5147 0.3379 C.ar 1 ****1 -0.0479 15 C12 -1.8723 5.5162 0.4010 C.ar 1 ****1 0.0368 16 C13 -0.5293 5.1863 0.1713 C.ar 1 ****1 -0.0479 17 C14 -0.1697 3.8594 -0.1013 C.ar 1 ****1 -0.0392 18 C15 -2.2387 6.9234 0.7465 C.2 1 ****1 0.2443 19 O3 -1.4398 7.6502 1.3148 O.2 1 ****1 -0.2702 20 C16 1.6548 0.9353 3.8602 C.3 1 ****1 -0.0396 21 N2 -3.5118 7.3114 0.3754 N.am 1 ****1 -0.3072 22 C17 -4.0026 8.6496 0.6071 C.3 1 ****1 0.0371 23 C18 -5.5100 8.6612 0.6758 C.ar 1 ****1 -0.0301 24 C19 -6.1676 8.4684 1.8987 C.ar 1 ****1 -0.0571 25 C20 -7.5617 8.4983 1.9663 C.ar 1 ****1 -0.0612 26 C21 -8.3148 8.7140 0.8127 C.ar 1 ****1 -0.0588 27 C22 -7.6812 8.8790 -0.4233 C.ar 1 ****1 -0.0501 28 C23 -6.2797 8.8464 -0.4837 C.ar 1 ****1 -0.0542 29 C24 -8.4830 9.1563 -1.6610 C.3 1 ****1 -0.0397 30 H 2.7253 -1.1158 2.4505 H 1 ****1 0.0621 31 H 0.0059 2.0691 2.0586 H 1 ****1 0.0640 32 H 2.1946 -1.8387 0.1980 H 1 ****1 0.0655 33 H -0.9249 -0.7740 -2.8279 H 1 ****1 0.0795 34 H -1.4655 -1.1270 -1.1434 H 1 ****1 0.0795 35 H -3.2213 2.4735 -0.0431 H 1 ****1 0.0636 36 H -3.8358 4.7501 0.5154 H 1 ****1 0.0626 37 H 0.1949 5.9208 0.2030 H 1 ****1 0.0626 38 H 0.8211 3.6191 -0.2609 H 1 ****1 0.0636 39 H 2.3691 0.2706 4.2994 H 1 ****1 0.0278 40 H 0.7490 0.9121 4.4292 H 1 ****1 0.0278 41 H 2.0485 1.9303 3.8568 H 1 ****1 0.0278 42 H -4.1025 6.6553 -0.0603 H 1 ****1 0.1493 43 H -3.6827 9.2843 -0.1928 H 1 ****1 0.0512 44 H -3.6133 9.0019 1.5394 H 1 ****1 0.0512 45 H -5.6168 8.3031 2.7556 H 1 ****1 0.0621 46 H -8.0360 8.3604 2.8724 H 1 ****1 0.0618 47 H -9.3445 8.7520 0.8712 H 1 ****1 0.0620 48 H -5.8075 8.9602 -1.3943 H 1 ****1 0.0623 49 H -9.5257 9.1410 -1.4213 H 1 ****1 0.0278 50 H -8.2750 8.4070 -2.3960 H 1 ****1 0.0278 51 H -8.2201 10.1185 -2.0482 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 29 1 32 28 23 ar 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @MOLECULE DC-LH-0001145 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0038 -0.7870 -3.3663 C.ar 1 ****1 -0.0553 2 C2 -3.0587 0.6073 -3.4176 C.ar 1 ****1 -0.0485 3 C3 -2.3673 1.3533 -2.4505 C.ar 1 ****1 -0.0334 4 C4 -1.6052 0.7283 -1.4465 C.ar 1 ****1 0.0832 5 C5 -1.5203 -0.6685 -1.4584 C.ar 1 ****1 0.1428 6 C6 -2.2361 -1.4214 -2.3902 C.ar 1 ****1 -0.0178 7 N1 -0.8978 1.4563 -0.4436 N.am 1 ****1 -0.2340 8 C7 0.0170 0.8028 0.3838 C.2 1 ****1 0.2619 9 C8 0.2906 -0.6381 -0.0189 C.3 1 ****1 0.1661 10 O1 -0.7890 -1.3846 -0.5501 O.3 1 ****1 -0.4809 11 O2 0.6088 1.3113 1.3371 O.2 1 ****1 -0.2712 12 C9 -1.2398 2.8082 -0.1722 C.ar 1 ****1 0.0416 13 C10 -2.5743 3.1673 0.0486 C.ar 1 ****1 -0.0392 14 C11 -2.9108 4.4728 0.4089 C.ar 1 ****1 -0.0479 15 C12 -1.9146 5.4441 0.5666 C.ar 1 ****1 0.0368 16 C13 -0.5801 5.0930 0.3147 C.ar 1 ****1 -0.0479 17 C14 -0.2435 3.7813 -0.0394 C.ar 1 ****1 -0.0392 18 C15 -2.2060 6.8394 1.0300 C.2 1 ****1 0.2443 19 O3 -1.3160 7.6779 1.0692 O.2 1 ****1 -0.2702 20 C16 -3.8635 1.3137 -4.4693 C.3 1 ****1 -0.0396 21 N2 -3.5014 7.1124 1.4242 N.am 1 ****1 -0.3072 22 C17 -3.8547 8.4044 1.9583 C.3 1 ****1 0.0372 23 C18 -5.3053 8.4540 2.3675 C.ar 1 ****1 -0.0276 24 C19 -5.6881 8.0888 3.6689 C.ar 1 ****1 -0.0569 25 C20 -7.0259 8.1645 4.0701 C.ar 1 ****1 -0.0587 26 C21 -7.9984 8.5943 3.1703 C.ar 1 ****1 -0.0264 27 C22 -7.6271 8.9282 1.8735 C.ar 1 ****1 0.1237 28 C23 -6.2980 8.8534 1.4617 C.ar 1 ****1 -0.0218 29 F1 -8.5635 9.3376 1.0074 F 1 ****1 -0.2055 30 H -3.5322 -1.3490 -4.0519 H 1 ****1 0.0621 31 H -2.4191 2.3837 -2.4765 H 1 ****1 0.0640 32 H -2.1972 -2.4521 -2.3567 H 1 ****1 0.0655 33 H 0.6392 -1.1535 0.8515 H 1 ****1 0.0795 34 H 0.9946 -0.5678 -0.8217 H 1 ****1 0.0795 35 H -3.3175 2.4590 -0.0562 H 1 ****1 0.0636 36 H -3.9003 4.7240 0.5602 H 1 ****1 0.0626 37 H 0.1600 5.8081 0.3911 H 1 ****1 0.0626 38 H 0.7441 3.5308 -0.2033 H 1 ****1 0.0636 39 H -4.3178 0.5920 -5.1155 H 1 ****1 0.0278 40 H -3.2219 1.9509 -5.0414 H 1 ****1 0.0278 41 H -4.6247 1.9020 -4.0007 H 1 ****1 0.0278 42 H -4.1922 6.4161 1.3394 H 1 ****1 0.1493 43 H -3.6783 9.1497 1.2112 H 1 ****1 0.0512 44 H -3.2544 8.5854 2.8253 H 1 ****1 0.0512 45 H -4.9735 7.7607 4.3372 H 1 ****1 0.0621 46 H -7.2922 7.9021 5.0320 H 1 ****1 0.0619 47 H -8.9853 8.6641 3.4639 H 1 ****1 0.0646 48 H -6.0445 9.0919 0.4902 H 1 ****1 0.0649 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 29 1 32 28 23 ar 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 @MOLECULE DC-LH-0001146 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.3350 -0.9371 -2.9760 C.ar 1 ****1 -0.0553 2 C2 -3.4719 0.4514 -3.0331 C.ar 1 ****1 -0.0485 3 C3 -2.7348 1.2517 -2.1427 C.ar 1 ****1 -0.0334 4 C4 -1.8359 0.6872 -1.2198 C.ar 1 ****1 0.0832 5 C5 -1.6747 -0.7050 -1.2334 C.ar 1 ****1 0.1428 6 C6 -2.4393 -1.5125 -2.0774 C.ar 1 ****1 -0.0178 7 N1 -1.0614 1.4638 -0.3027 N.am 1 ****1 -0.2340 8 C7 -0.0190 0.8670 0.4102 C.2 1 ****1 0.2619 9 C8 0.2847 -0.5611 -0.0191 C.3 1 ****1 0.1661 10 O1 -0.8110 -1.3692 -0.4051 O.3 1 ****1 -0.4809 11 O2 0.6583 1.4195 1.2794 O.2 1 ****1 -0.2712 12 C9 -1.3992 2.8225 -0.0485 C.ar 1 ****1 0.0416 13 C10 -2.7044 3.1833 0.3117 C.ar 1 ****1 -0.0392 14 C11 -3.0236 4.5187 0.5922 C.ar 1 ****1 -0.0479 15 C12 -2.0312 5.5094 0.5244 C.ar 1 ****1 0.0368 16 C13 -0.7324 5.1513 0.1614 C.ar 1 ****1 -0.0479 17 C14 -0.4121 3.8155 -0.1011 C.ar 1 ****1 -0.0392 18 C15 -2.4050 6.9207 0.8291 C.2 1 ****1 0.2443 19 O3 -3.5718 7.2991 0.7062 O.2 1 ****1 -0.2702 20 C16 -4.4144 1.0934 -4.0096 C.3 1 ****1 -0.0396 21 N2 -1.3820 7.7289 1.2773 N.am 1 ****1 -0.3072 22 C17 -1.6012 9.1052 1.6562 C.3 1 ****1 0.0372 23 C18 -0.3108 9.8728 1.5206 C.ar 1 ****1 -0.0289 24 C19 0.0221 10.4623 0.2918 C.ar 1 ****1 -0.0570 25 C20 1.2250 11.1523 0.1356 C.ar 1 ****1 -0.0601 26 C21 2.1155 11.2508 1.2036 C.ar 1 ****1 -0.0434 27 C22 1.8021 10.6505 2.4215 C.ar 1 ****1 0.0413 28 C23 0.6004 9.9583 2.5842 C.ar 1 ****1 -0.0387 29 Cl1 2.9085 10.7644 3.7351 Cl 1 ****1 -0.0835 30 H -3.8974 -1.5370 -3.5995 H 1 ****1 0.0621 31 H -2.8559 2.2762 -2.1668 H 1 ****1 0.0640 32 H -2.3407 -2.5389 -2.0356 H 1 ****1 0.0655 33 H 0.7693 -1.0474 0.8016 H 1 ****1 0.0795 34 H 0.8783 -0.4619 -0.9038 H 1 ****1 0.0795 35 H -3.4373 2.4591 0.3708 H 1 ****1 0.0636 36 H -3.9899 4.7743 0.8492 H 1 ****1 0.0626 37 H -0.0029 5.8774 0.0861 H 1 ****1 0.0626 38 H 0.5597 3.5590 -0.3355 H 1 ****1 0.0636 39 H -4.8847 0.3363 -4.6017 H 1 ****1 0.0278 40 H -3.8694 1.7576 -4.6473 H 1 ****1 0.0278 41 H -5.1608 1.6437 -3.4758 H 1 ****1 0.0278 42 H -0.4731 7.3560 1.3411 H 1 ****1 0.1493 43 H -1.9365 9.1470 2.6714 H 1 ****1 0.0512 44 H -2.3434 9.5379 1.0185 H 1 ****1 0.0512 45 H -0.6294 10.3849 -0.5048 H 1 ****1 0.0621 46 H 1.4553 11.5896 -0.7704 H 1 ****1 0.0618 47 H 3.0028 11.7660 1.0928 H 1 ****1 0.0632 48 H 0.3823 9.5092 3.4874 H 1 ****1 0.0635 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 27 28 ar 31 27 29 1 32 28 23 ar 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 26 47 1 51 28 48 1 @MOLECULE DC-LH-0001147 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4998 -0.9094 0.2276 C.ar 1 ****1 -0.0553 2 C2 2.1388 0.2370 0.9385 C.ar 1 ****1 -0.0485 3 C3 0.9539 0.9105 0.5969 C.ar 1 ****1 -0.0334 4 C4 0.1228 0.4556 -0.4423 C.ar 1 ****1 0.0832 5 C5 0.4765 -0.7383 -1.0862 C.ar 1 ****1 0.1428 6 C6 1.6663 -1.3997 -0.7755 C.ar 1 ****1 -0.0178 7 N1 -1.0686 1.1352 -0.8455 N.am 1 ****1 -0.2340 8 C7 -1.9664 0.5034 -1.7122 C.2 1 ****1 0.2619 9 C8 -1.6382 -0.9546 -1.9939 C.3 1 ****1 0.1661 10 O1 -0.2713 -1.3087 -2.0800 O.3 1 ****1 -0.4809 11 O2 -2.9734 1.0197 -2.2009 O.2 1 ****1 -0.2712 12 C9 -1.2906 2.4973 -0.4807 C.ar 1 ****1 0.0416 13 C10 -2.5568 2.9121 -0.0455 C.ar 1 ****1 -0.0392 14 C11 -2.8176 4.2621 0.2275 C.ar 1 ****1 -0.0479 15 C12 -1.8135 5.2240 0.0640 C.ar 1 ****1 0.0368 16 C13 -0.5418 4.8139 -0.3528 C.ar 1 ****1 -0.0479 17 C14 -0.2872 3.4656 -0.6332 C.ar 1 ****1 -0.0392 18 C15 -2.1224 6.6594 0.3646 C.2 1 ****1 0.2443 19 O3 -3.0178 6.9478 1.1419 O.2 1 ****1 -0.2702 20 C16 3.0255 0.7817 2.0206 C.3 1 ****1 -0.0396 21 N2 -1.3470 7.5962 -0.2974 N.am 1 ****1 -0.3072 22 C17 -1.5755 9.0219 -0.1662 C.3 1 ****1 0.0371 23 C18 -0.2947 9.7956 -0.3924 C.ar 1 ****1 -0.0301 24 C19 0.0542 10.2375 -1.6803 C.ar 1 ****1 -0.0544 25 C20 1.2506 10.9270 -1.8972 C.ar 1 ****1 -0.0261 26 C21 2.1130 11.1575 -0.8331 C.ar 1 ****1 0.1234 27 C22 1.7926 10.7274 0.4486 C.ar 1 ****1 -0.0261 28 C23 0.5860 10.0556 0.6719 C.ar 1 ****1 -0.0544 29 F1 3.2695 11.7993 -1.0472 F 1 ****1 -0.2055 30 H 3.3846 -1.3939 0.4453 H 1 ****1 0.0621 31 H 0.6872 1.7587 1.1209 H 1 ****1 0.0640 32 H 1.9291 -2.2545 -1.2905 H 1 ****1 0.0655 33 H -2.0960 -1.2124 -2.9261 H 1 ****1 0.0795 34 H -2.0062 -1.4877 -1.1423 H 1 ****1 0.0795 35 H -3.3073 2.2141 0.0756 H 1 ****1 0.0636 36 H -3.7549 4.5485 0.5507 H 1 ****1 0.0626 37 H 0.2134 5.5099 -0.4541 H 1 ****1 0.0626 38 H 0.6506 3.1808 -0.9563 H 1 ****1 0.0636 39 H 3.8747 0.1420 2.1416 H 1 ****1 0.0278 40 H 2.4795 0.8274 2.9397 H 1 ****1 0.0278 41 H 3.3542 1.7638 1.7518 H 1 ****1 0.0278 42 H -0.6154 7.2834 -0.8772 H 1 ****1 0.1493 43 H -1.9413 9.2292 0.8177 H 1 ****1 0.0512 44 H -2.2921 9.3230 -0.9016 H 1 ****1 0.0512 45 H -0.5790 10.0510 -2.4735 H 1 ****1 0.0622 46 H 1.4918 11.2629 -2.8427 H 1 ****1 0.0646 47 H 2.4414 10.9025 1.2318 H 1 ****1 0.0646 48 H 0.3404 9.7484 1.6260 H 1 ****1 0.0622 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0001148 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.2505 -0.4852 -3.6239 C.ar 1 ****1 -0.0553 2 C2 -3.1941 0.9105 -3.6001 C.ar 1 ****1 -0.0485 3 C3 -2.4817 1.5494 -2.5742 C.ar 1 ****1 -0.0334 4 C4 -1.8107 0.8130 -1.5842 C.ar 1 ****1 0.0832 5 C5 -1.8286 -0.5845 -1.6720 C.ar 1 ****1 0.1428 6 C6 -2.5677 -1.2305 -2.6633 C.ar 1 ****1 -0.0178 7 N1 -1.0828 1.4324 -0.5276 N.am 1 ****1 -0.2340 8 C7 -0.2121 0.6763 0.2583 C.2 1 ****1 0.2619 9 C8 -0.0347 -0.7568 -0.2301 C.3 1 ****1 0.1661 10 O1 -1.1718 -1.3954 -0.7861 O.3 1 ****1 -0.4809 11 O2 0.4174 1.0958 1.2302 O.2 1 ****1 -0.2712 12 C9 -1.3313 2.7938 -0.2064 C.ar 1 ****1 0.0416 13 C10 -2.6294 3.2191 0.1077 C.ar 1 ****1 -0.0392 14 C11 -2.8655 4.5403 0.4911 C.ar 1 ****1 -0.0479 15 C12 -1.8128 5.4640 0.5379 C.ar 1 ****1 0.0368 16 C13 -0.5164 5.0478 0.2131 C.ar 1 ****1 -0.0479 17 C14 -0.2767 3.7137 -0.1451 C.ar 1 ****1 -0.0392 18 C15 -2.0635 6.8768 0.9582 C.2 1 ****1 0.2443 19 O3 -1.2004 7.5287 1.5232 O.2 1 ****1 -0.2702 20 C16 -3.9024 1.7336 -4.6354 C.3 1 ****1 -0.0396 21 N2 -3.3151 7.3611 0.6346 N.am 1 ****1 -0.3072 22 C17 -3.7417 8.7047 0.9530 C.3 1 ****1 0.0371 23 C18 -5.1591 8.9430 0.4791 C.ar 1 ****1 -0.0302 24 C19 -6.2505 8.6352 1.3072 C.ar 1 ****1 -0.0557 25 C20 -7.5629 8.8333 0.8631 C.ar 1 ****1 -0.0431 26 C21 -7.7952 9.3228 -0.4198 C.ar 1 ****1 0.0410 27 C22 -6.7257 9.6262 -1.2584 C.ar 1 ****1 -0.0431 28 C23 -5.4128 9.4400 -0.8099 C.ar 1 ****1 -0.0557 29 Cl1 -9.4090 9.5558 -0.9710 Cl 1 ****1 -0.0835 30 H -3.7988 -0.9658 -4.3542 H 1 ****1 0.0621 31 H -2.4500 2.5805 -2.5465 H 1 ****1 0.0640 32 H -2.6091 -2.2615 -2.6857 H 1 ****1 0.0655 33 H 0.2890 -1.3438 0.6039 H 1 ****1 0.0795 34 H 0.6664 -0.6896 -1.0357 H 1 ****1 0.0795 35 H -3.4149 2.5519 0.0551 H 1 ****1 0.0636 36 H -3.8211 4.8386 0.7417 H 1 ****1 0.0626 37 H 0.2634 5.7233 0.2374 H 1 ****1 0.0626 38 H 0.6838 3.4072 -0.3653 H 1 ****1 0.0636 39 H -4.3892 1.0858 -5.3342 H 1 ****1 0.0278 40 H -3.1926 2.3458 -5.1512 H 1 ****1 0.0278 41 H -4.6307 2.3561 -4.1590 H 1 ****1 0.0278 42 H -3.9442 6.7655 0.1669 H 1 ****1 0.1493 43 H -3.0888 9.4034 0.4730 H 1 ****1 0.0512 44 H -3.7080 8.8335 2.0147 H 1 ****1 0.0512 45 H -6.0831 8.2589 2.2534 H 1 ****1 0.0621 46 H -8.3573 8.6169 1.4853 H 1 ****1 0.0632 47 H -6.9007 9.9877 -2.2091 H 1 ****1 0.0632 48 H -4.6230 9.6704 -1.4329 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 @MOLECULE DC-LH-0001149 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.7644 -0.7961 -3.1197 C.ar 1 ****1 -0.0553 2 C2 -3.7236 0.5947 -3.2504 C.ar 1 ****1 -0.0485 3 C3 -2.8610 1.3356 -2.4270 C.ar 1 ****1 -0.0334 4 C4 -2.0276 0.7030 -1.4893 C.ar 1 ****1 0.0832 5 C5 -2.0362 -0.6967 -1.4348 C.ar 1 ****1 0.1428 6 C6 -2.9208 -1.4399 -2.2159 C.ar 1 ****1 -0.0178 7 N1 -1.1553 1.4243 -0.6210 N.am 1 ****1 -0.2340 8 C7 -0.1660 0.7422 0.0926 C.2 1 ****1 0.2619 9 C8 -0.0243 -0.7193 -0.3102 C.3 1 ****1 0.1661 10 O1 -1.2268 -1.4144 -0.5954 O.3 1 ****1 -0.4809 11 O2 0.5753 1.2385 0.9421 O.2 1 ****1 -0.2712 12 C9 -1.4197 2.7902 -0.3244 C.ar 1 ****1 0.0416 13 C10 -2.6976 3.1881 0.0977 C.ar 1 ****1 -0.0392 14 C11 -2.9355 4.5024 0.5047 C.ar 1 ****1 -0.0479 15 C12 -1.8957 5.4378 0.4914 C.ar 1 ****1 0.0368 16 C13 -0.6300 5.0608 0.0268 C.ar 1 ****1 -0.0479 17 C14 -0.3884 3.7373 -0.3572 C.ar 1 ****1 -0.0392 18 C15 -2.0896 6.8282 0.9881 C.2 1 ****1 0.2443 19 O3 -1.4282 7.7448 0.5280 O.2 1 ****1 -0.2702 20 C16 -4.6075 1.3033 -4.2347 C.3 1 ****1 -0.0396 21 N2 -3.0169 6.9794 1.9978 N.am 1 ****1 -0.3072 22 C17 -3.2277 8.2551 2.6445 C.3 1 ****1 0.0371 23 C18 -4.6344 8.3494 3.1759 C.ar 1 ****1 -0.0303 24 C19 -5.7233 8.3088 2.2935 C.ar 1 ****1 -0.0568 25 C20 -7.0328 8.3768 2.7735 C.ar 1 ****1 -0.0585 26 C21 -7.2786 8.4940 4.1451 C.ar 1 ****1 -0.0504 27 C22 -6.1939 8.5356 5.0288 C.ar 1 ****1 -0.0585 28 C23 -4.8829 8.4670 4.5490 C.ar 1 ****1 -0.0568 29 C24 -8.6814 8.5332 4.6747 C.3 1 ****1 -0.0397 30 H -4.4208 -1.3479 -3.6939 H 1 ****1 0.0621 31 H -2.8388 2.3639 -2.5119 H 1 ****1 0.0640 32 H -2.9508 -2.4674 -2.1247 H 1 ****1 0.0655 33 H 0.4656 -1.2317 0.4913 H 1 ****1 0.0795 34 H 0.5227 -0.7087 -1.2297 H 1 ****1 0.0795 35 H -3.4689 2.5026 0.1075 H 1 ****1 0.0636 36 H -3.8786 4.7836 0.8153 H 1 ****1 0.0626 37 H 0.1263 5.7605 -0.0324 H 1 ****1 0.0626 38 H 0.5555 3.4573 -0.6665 H 1 ****1 0.0636 39 H -5.1913 0.5849 -4.7713 H 1 ****1 0.0278 40 H -4.0032 1.8572 -4.9224 H 1 ****1 0.0278 41 H -5.2581 1.9729 -3.7120 H 1 ****1 0.0278 42 H -3.5472 6.2011 2.2846 H 1 ****1 0.1493 43 H -3.0652 9.0404 1.9361 H 1 ****1 0.0512 44 H -2.5418 8.3477 3.4605 H 1 ****1 0.0512 45 H -5.5551 8.2278 1.2785 H 1 ****1 0.0621 46 H -7.8240 8.3403 2.1120 H 1 ****1 0.0620 47 H -6.3637 8.6177 6.0434 H 1 ****1 0.0620 48 H -4.0924 8.5033 5.2114 H 1 ****1 0.0621 49 H -9.3720 8.4926 3.8585 H 1 ****1 0.0278 50 H -8.8303 9.4397 5.2232 H 1 ****1 0.0278 51 H -8.8424 7.6952 5.3202 H 1 ****1 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 1 30 1 34 3 31 1 35 6 32 1 36 9 33 1 37 9 34 1 38 13 35 1 39 14 36 1 40 16 37 1 41 17 38 1 42 20 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 24 45 1 49 25 46 1 50 27 47 1 51 28 48 1 52 29 49 1 53 29 50 1 54 29 51 1 @MOLECULE DC-LH-0001150 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.8866 -0.6298 -3.1983 C.ar 1 ****1 -0.0553 2 C2 -3.7988 0.7628 -3.2615 C.ar 1 ****1 -0.0485 3 C3 -2.9194 1.4313 -2.3963 C.ar 1 ****1 -0.0334 4 C4 -2.1204 0.7276 -1.4781 C.ar 1 ****1 0.0832 5 C5 -2.1748 -0.6706 -1.4902 C.ar 1 ****1 0.1428 6 C6 -3.0733 -1.3440 -2.3185 C.ar 1 ****1 -0.0178 7 N1 -1.2381 1.3802 -0.5670 N.am 1 ****1 -0.2340 8 C7 -0.2604 0.6455 0.1050 C.2 1 ****1 0.2619 9 C8 -0.1898 -0.8174 -0.3181 C.3 1 ****1 0.1661 10 O1 -1.4063 -1.4534 -0.6724 O.3 1 ****1 -0.4809 11 O2 0.5236 1.0979 0.9409 O.2 1 ****1 -0.2712 12 C9 -1.4544 2.7472 -0.2383 C.ar 1 ****1 0.0416 13 C10 -2.7249 3.1850 0.1694 C.ar 1 ****1 -0.0392 14 C11 -2.9403 4.5183 0.5241 C.ar 1 ****1 -0.0479 15 C12 -1.8833 5.4319 0.4780 C.ar 1 ****1 0.0368 16 C13 -0.6165 5.0065 0.0600 C.ar 1 ****1 -0.0479 17 C14 -0.3983 3.6646 -0.2739 C.ar 1 ****1 -0.0392 18 C15 -2.0716 6.8644 0.8493 C.2 1 ****1 0.2443 19 O3 -1.3861 7.7343 0.3353 O.2 1 ****1 -0.2702 20 C16 -4.6518 1.5515 -4.2115 C.3 1 ****1 -0.0396 21 N2 -3.0310 7.1155 1.8104 N.am 1 ****1 -0.3072 22 C17 -3.2574 8.4607 2.2879 C.3 1 ****1 0.0371 23 C18 -4.3167 8.4924 3.3621 C.ar 1 ****1 -0.0303 24 C19 -5.6211 8.0530 3.0929 C.ar 1 ****1 -0.0565 25 C20 -6.6021 8.0793 4.0883 C.ar 1 ****1 -0.0498 26 C21 -6.3024 8.5561 5.3722 C.ar 1 ****1 0.0548 27 C22 -5.0006 9.0065 5.6378 C.ar 1 ****1 -0.0498 28 C23 -4.0181 8.9729 4.6438 C.ar 1 ****1 -0.0565 29 C24 -7.3497 8.5922 6.4586 C.3 1 ****1 0.4174 30 F1 -8.5659 8.1246 6.0597 F 1 ****1 -0.1659 31 F2 -7.0017 7.8436 7.5422 F 1 ****1 -0.1659 32 F3 -7.5711 9.8507 6.9298 F 1 ****1 -0.1659 33 H -4.5548 -1.1314 -3.8040 H 1 ****1 0.0621 34 H -2.8580 2.4607 -2.4346 H 1 ****1 0.0640 35 H -3.1364 -2.3734 -2.2800 H 1 ****1 0.0655 36 H 0.2343 -1.3669 0.4962 H 1 ****1 0.0795 37 H 0.3896 -0.8145 -1.2176 H 1 ****1 0.0795 38 H -3.5081 2.5140 0.2073 H 1 ****1 0.0636 39 H -3.8789 4.8290 0.8200 H 1 ****1 0.0626 40 H 0.1590 5.6845 -0.0022 H 1 ****1 0.0626 41 H 0.5459 3.3505 -0.5475 H 1 ****1 0.0636 42 H -5.2550 0.8823 -4.7889 H 1 ****1 0.0278 43 H -4.0247 2.1207 -4.8655 H 1 ****1 0.0278 44 H -5.2839 2.2137 -3.6576 H 1 ****1 0.0278 45 H -3.5650 6.3723 2.1733 H 1 ****1 0.1493 46 H -3.5738 9.0722 1.4688 H 1 ****1 0.0512 47 H -2.3434 8.8283 2.7052 H 1 ****1 0.0512 48 H -5.8591 7.7067 2.1503 H 1 ****1 0.0621 49 H -7.5551 7.7449 3.8763 H 1 ****1 0.0623 50 H -4.7659 9.3661 6.5762 H 1 ****1 0.0623 51 H -3.0644 9.3051 4.8561 H 1 ****1 0.0621 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 24 ar 27 24 25 ar 28 25 26 ar 29 26 27 ar 30 26 29 1 31 27 28 ar 32 28 23 ar 33 29 30 1 34 29 31 1 35 29 32 1 36 1 33 1 37 3 34 1 38 6 35 1 39 9 36 1 40 9 37 1 41 13 38 1 42 14 39 1 43 16 40 1 44 17 41 1 45 20 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 22 47 1 51 24 48 1 52 25 49 1 53 27 50 1 54 28 51 1 @MOLECULE DC-LH-0001151 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4339 -0.6730 -4.3749 C.ar 1 ****1 -0.0553 2 C2 -2.2785 0.7155 -4.3213 C.ar 1 ****1 -0.0485 3 C3 -1.8234 1.3136 -3.1346 C.ar 1 ****1 -0.0334 4 C4 -1.5272 0.5413 -2.0024 C.ar 1 ****1 0.0832 5 C5 -1.6029 -0.8544 -2.1168 C.ar 1 ****1 0.1428 6 C6 -2.0820 -1.4578 -3.2796 C.ar 1 ****1 -0.0178 7 N1 -1.1197 1.1206 -0.7636 N.am 1 ****1 -0.2340 8 C7 -0.5417 0.3051 0.2167 C.2 1 ****1 0.2619 9 C8 -0.2791 -1.1259 -0.2553 C.3 1 ****1 0.1661 10 O1 -1.2625 -1.7032 -1.0984 O.3 1 ****1 -0.4809 11 O2 -0.2115 0.6676 1.3462 O.2 1 ****1 -0.2712 12 C9 -1.4733 2.4737 -0.4648 C.ar 1 ****1 0.0416 13 C10 -2.8122 2.8969 -0.5246 C.ar 1 ****1 -0.0392 14 C11 -3.1779 4.2019 -0.1531 C.ar 1 ****1 -0.0479 15 C12 -2.2127 5.1065 0.2914 C.ar 1 ****1 0.0368 16 C13 -0.8698 4.6991 0.3323 C.ar 1 ****1 -0.0479 17 C14 -0.5048 3.3937 -0.0467 C.ar 1 ****1 -0.0392 18 C15 -2.5734 6.4678 0.8182 C.2 1 ****1 0.2445 19 O3 -1.8681 7.0206 1.6489 O.2 1 ****1 -0.2702 20 C16 -2.6627 1.5717 -5.4915 C.3 1 ****1 -0.0396 21 N2 -3.7304 7.0393 0.3162 N.am 1 ****1 -0.3008 22 C17 -4.1944 8.3339 0.8052 C.3 1 ****1 0.1093 23 C18 -5.4793 8.8008 0.1177 C.2 1 ****1 0.3242 24 O4 -6.1714 9.6347 0.9516 O.3 1 ****1 -0.4668 25 O5 -5.8106 8.4956 -1.0163 O.2 1 ****1 -0.2491 26 C19 -7.3445 10.2216 0.3836 C.3 1 ****1 0.0817 27 H -2.8098 -1.1169 -5.2273 H 1 ****1 0.0621 28 H -1.7052 2.3381 -3.0954 H 1 ****1 0.0640 29 H -2.1755 -2.4844 -3.3282 H 1 ****1 0.0655 30 H -0.1919 -1.7442 0.6136 H 1 ****1 0.0795 31 H 0.6080 -1.0700 -0.8509 H 1 ****1 0.0795 32 H -3.5387 2.2384 -0.8464 H 1 ****1 0.0636 33 H -4.1663 4.4932 -0.2095 H 1 ****1 0.0626 34 H -0.1435 5.3631 0.6432 H 1 ****1 0.0626 35 H 0.4875 3.1118 -0.0160 H 1 ****1 0.0636 36 H -2.9824 0.9481 -6.3000 H 1 ****1 0.0278 37 H -1.8188 2.1522 -5.8010 H 1 ****1 0.0278 38 H -3.4608 2.2257 -5.2083 H 1 ****1 0.0278 39 H -4.2455 6.5675 -0.3777 H 1 ****1 0.1496 40 H -3.4289 9.0604 0.6290 H 1 ****1 0.0577 41 H -4.4073 8.2272 1.8484 H 1 ****1 0.0577 42 H -7.8138 10.8536 1.1084 H 1 ****1 0.0661 43 H -8.0241 9.4487 0.0909 H 1 ****1 0.0661 44 H -7.0737 10.8020 -0.4736 H 1 ****1 0.0661 @BOND 1 1 2 ar 2 2 3 ar 3 2 20 1 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 6 1 ar 9 7 8 am 10 7 12 1 11 8 9 1 12 8 11 2 13 9 10 1 14 10 5 1 15 12 13 ar 16 13 14 ar 17 14 15 ar 18 15 16 ar 19 15 18 1 20 16 17 ar 21 17 12 ar 22 18 19 2 23 18 21 am 24 21 22 1 25 22 23 1 26 23 25 2 27 24 23 1 28 24 26 1 29 1 27 1 30 3 28 1 31 6 29 1 32 9 30 1 33 9 31 1 34 13 32 1 35 14 33 1 36 16 34 1 37 17 35 1 38 20 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 26 42 1 45 26 43 1 46 26