@MOLECULE BindingDB_15302 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 60.9887 1.4275 10.1702 C 2 C 60.0461 1.5171 11.2197 C 3 C 58.8877 0.7122 11.2120 C 4 C 58.6190 -0.2169 10.1674 C 5 C 59.5963 -0.3040 9.1373 C 6 C 60.7527 0.4949 9.1429 C 7 N 62.1411 2.1368 10.0664 N 8 C 57.4428 -1.0099 10.1201 C 9 C 56.3515 -0.9536 11.1176 C 10 C 54.9718 -1.3666 10.4996 C 11 C 55.1168 -2.4632 9.5605 C 12 N 57.2964 -1.8870 9.1757 N 13 N 56.2764 -2.6342 8.9414 N 14 C 56.7168 -1.8463 12.3412 C 15 O 54.1421 -3.1065 9.1952 O 16 C 62.6079 3.1500 10.8023 C 17 C 63.5112 5.2370 12.5642 C 18 C 64.3856 4.2819 11.8819 C 19 C 63.9247 3.1965 11.1490 C 20 C 61.7489 4.3280 10.9953 C 21 C 61.9974 4.9272 12.3995 C 22 O 65.5858 4.5561 11.9084 O 23 C 64.8153 2.0277 10.9377 C 24 C 64.8624 1.4543 9.5577 C 25 C 65.2070 -0.4871 8.0837 C 26 C 64.9332 0.3097 6.9588 C 27 C 64.6651 1.6806 7.1201 C 28 C 64.6327 2.2487 8.4097 C 29 C 65.1802 0.0856 9.3693 C 30 H 60.1990 2.1554 12.0015 H 31 H 58.2453 0.8259 11.9982 H 32 H 59.4754 -0.9456 8.3479 H 33 H 61.4176 0.4023 8.3717 H 34 H 62.7236 1.8569 9.3451 H 35 H 56.2176 0.0715 11.4764 H 36 H 54.2544 -1.6267 11.2841 H 37 H 54.5566 -0.5206 9.9418 H 38 H 56.3446 -3.3081 8.2453 H 39 H 56.7919 -2.8967 12.0462 H 40 H 55.9532 -1.7602 13.1196 H 41 H 57.6717 -1.5401 12.7754 H 42 H 63.7567 5.2561 13.6302 H 43 H 63.7009 6.2377 12.1616 H 44 H 62.0050 5.0765 10.2365 H 45 H 60.6882 4.1053 10.8716 H 46 H 61.6808 4.2096 13.1617 H 47 H 61.4059 5.8407 12.5259 H 48 H 65.8558 2.2439 11.2030 H 49 H 64.4869 1.2606 11.6465 H 50 H 65.4185 -1.4816 7.9663 H 51 H 64.9295 -0.1094 6.0250 H 52 H 64.4902 2.2622 6.2989 H 53 H 64.4253 3.2429 8.5051 H 54 H 65.3773 -0.5138 10.1741 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 8 1 8 5 6 1 9 7 16 1 10 8 9 1 11 8 12 2 12 9 10 1 13 9 14 1 14 10 11 1 15 11 13 1 16 11 15 2 17 12 13 1 18 16 19 2 19 16 20 1 20 17 18 1 21 17 21 1 22 18 19 1 23 18 22 2 24 19 23 1 25 20 21 1 26 23 24 1 27 24 28 1 28 24 29 2 29 25 26 2 30 25 29 1 31 26 27 1 32 27 28 2 33 2 30 1 34 3 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 13 38 1 42 14 39 1 43 14 40 1 44 14 41 1 45 17 42 1 46 17 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 23 48 1 52 23 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 29 54 1 @PROPERTY_DATA Total_Score | 6.3488 Crash | -1.5867 Polar | 2.6915 FragIndex | 1 FragRMSD | 0.562 @MOLECULE BindingDB_15303 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.3065 1.2201 10.1102 C 2 C 60.7842 0.6301 11.2755 C 3 C 59.6123 -0.1457 11.2437 C 4 C 58.9266 -0.4107 10.0339 C 5 C 59.5248 0.0953 8.8478 C 6 C 60.6973 0.8829 8.8846 C 7 N 62.3296 2.1206 10.1336 N 8 C 57.6999 -1.1121 10.0178 C 9 C 56.6278 -0.9245 11.0292 C 10 C 55.2188 -0.9999 10.3462 C 11 C 55.1742 -2.1132 9.4094 C 12 N 57.4264 -1.9103 9.0322 N 13 N 56.2967 -2.4836 8.8058 N 14 C 56.7279 -1.9747 12.1781 C 15 O 54.1201 -2.6642 9.1264 O 16 C 62.5051 3.0592 11.0899 C 17 C 62.9863 5.4440 12.6706 C 18 C 64.0120 4.5048 12.2388 C 19 C 63.7198 3.2840 11.6617 C 20 C 61.4456 4.0769 11.1945 C 21 C 61.5496 4.8812 12.5135 C 22 O 65.1692 4.9062 12.2745 O 23 C 64.6678 2.2020 11.9235 C 24 H 61.2916 0.7163 12.1519 H 25 H 59.2807 -0.5234 12.1317 H 26 H 59.0823 -0.0605 7.9389 H 27 H 61.0549 1.2849 8.0151 H 28 H 62.7157 2.3420 9.2713 H 29 H 56.7060 0.0710 11.4784 H 30 H 54.4224 -1.0817 11.0930 H 31 H 55.0463 -0.0808 9.7781 H 32 H 56.2625 -3.1972 8.1482 H 33 H 55.9602 -1.7717 12.9345 H 34 H 57.6992 -1.9327 12.6740 H 35 H 56.5788 -2.9917 11.7997 H 36 H 63.1504 5.7119 13.7180 H 37 H 63.0726 6.3542 12.0714 H 38 H 61.5314 4.7682 10.3531 H 39 H 60.4544 3.6159 11.1556 H 40 H 61.3211 4.2232 13.3570 H 41 H 60.8220 5.7002 12.5138 H 42 H 64.8524 2.1867 13.0100 H 43 H 65.6108 2.3797 11.3997 H 44 H 64.2913 1.2170 11.6308 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 8 1 8 5 6 1 9 7 16 1 10 8 9 1 11 8 12 2 12 9 10 1 13 9 14 1 14 10 11 1 15 11 13 1 16 11 15 2 17 12 13 1 18 16 19 2 19 16 20 1 20 17 18 1 21 17 21 1 22 18 19 1 23 18 22 2 24 19 23 1 25 20 21 1 26 2 24 1 27 3 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 14 35 1 38 17 36 1 39 17 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 23 42 1 45 23 43 1 46 23 44 1 @PROPERTY_DATA Total_Score | 7.2626 Crash | -0.6909 Polar | 2.8053 FragIndex | 1 FragRMSD | 0.535 @MOLECULE BindingDB_15305 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.1255 1.1581 10.3323 C 2 C 60.6048 0.7352 9.0920 C 3 C 59.4556 -0.0764 9.0272 C 4 C 58.7948 -0.5165 10.2025 C 5 C 59.3752 -0.1477 11.4414 C 6 C 60.5219 0.6630 11.5046 C 7 C 57.5867 -1.2358 10.1340 C 8 C 56.4774 -1.0708 11.1042 C 9 C 55.1043 -1.1003 10.3483 C 10 C 55.0910 -2.1855 9.3772 C 11 N 57.3580 -2.0028 9.1140 N 12 N 56.2365 -2.5572 8.8181 N 13 C 56.5152 -2.1678 12.2099 C 14 O 54.0484 -2.7239 9.0380 O 15 N 62.1722 2.0255 10.3060 N 16 C 62.6288 2.9142 11.2138 C 17 C 63.1616 5.6222 11.8461 C 18 C 64.2101 4.6511 11.5708 C 19 C 63.8993 3.3950 11.0661 C 20 C 61.6185 3.6270 12.0335 C 21 C 62.0991 4.9321 12.7232 C 22 C 65.0174 2.5395 10.5951 C 23 C 64.8933 1.6998 9.3552 C 24 C 65.0105 -0.5744 8.4116 C 25 C 64.8541 -0.0527 7.1228 C 26 C 64.6820 1.3277 6.9435 C 27 C 64.7137 2.2358 8.0355 C 28 C 65.0246 0.2932 9.5131 C 29 O 65.3498 4.9607 11.9063 O 30 C 64.5885 3.7066 7.7567 C 31 F 64.4317 4.0405 6.4305 F 32 F 63.4970 4.2425 8.3869 F 33 F 65.7165 4.3715 8.1663 F 34 H 61.0181 1.0735 8.2205 H 35 H 59.0808 -0.3029 8.1012 H 36 H 58.9715 -0.4629 12.3261 H 37 H 60.9240 0.8765 12.4166 H 38 H 56.5513 -0.0965 11.6001 H 39 H 54.2734 -1.1931 11.0514 H 40 H 54.9733 -0.1629 9.8019 H 41 H 56.2320 -3.2533 8.1405 H 42 H 56.3652 -3.1622 11.7824 H 43 H 55.7259 -1.9818 12.9390 H 44 H 57.4655 -2.1658 12.7434 H 45 H 62.5728 2.1194 9.4291 H 46 H 63.5396 6.5172 12.3520 H 47 H 62.7050 5.9346 10.9028 H 48 H 60.7727 3.8860 11.3894 H 49 H 61.2430 2.9684 12.8222 H 50 H 62.5337 4.6976 13.7004 H 51 H 61.2532 5.6061 12.8878 H 52 H 65.9245 3.1273 10.4332 H 53 H 65.2592 1.9128 11.4602 H 54 H 65.1211 -1.5828 8.5481 H 55 H 64.8631 -0.6778 6.3143 H 56 H 64.5482 1.6601 5.9888 H 57 H 65.1465 -0.1214 10.4416 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 8 1 10 7 11 2 11 8 9 1 12 8 13 1 13 9 10 1 14 10 12 1 15 10 14 2 16 11 12 1 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 1 21 17 21 1 22 18 19 1 23 18 29 2 24 19 22 1 25 20 21 1 26 22 23 1 27 23 27 2 28 23 28 1 29 24 25 1 30 24 28 2 31 25 26 2 32 26 27 1 33 27 30 1 34 30 31 1 35 30 32 1 36 30 33 1 37 2 34 1 38 3 35 1 39 5 36 1 40 6 37 1 41 8 38 1 42 9 39 1 43 9 40 1 44 12 41 1 45 13 42 1 46 13 43 1 47 13 44 1 48 15 45 1 49 17 46 1 50 17 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 24 54 1 58 25 55 1 59 26 56 1 60 28 57 1 @PROPERTY_DATA Total_Score | 8.8751 Crash | -1.2295 Polar | 2.7294 FragIndex | 1 FragRMSD | 0.285 @MOLECULE BindingDB_15306 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.1169 0.9258 10.6158 C 2 C 60.0600 1.2252 11.5018 C 3 C 58.8330 0.5191 11.4042 C 4 C 58.6364 -0.5478 10.4652 C 5 C 59.7807 -0.9161 9.6993 C 6 C 60.9778 -0.1899 9.7630 C 7 C 57.3908 -1.1818 10.2653 C 8 C 56.2248 -1.0500 11.1797 C 9 C 54.8774 -1.3193 10.4285 C 10 C 55.0048 -2.3814 9.4493 C 11 N 57.2414 -1.9926 9.2651 N 12 N 56.1878 -2.6317 8.9148 N 13 C 56.4247 -1.9660 12.4217 C 14 O 54.0088 -2.9317 9.0068 O 15 N 62.2725 1.6357 10.5211 N 16 C 62.6140 2.8821 10.9399 C 17 C 63.4323 5.4283 11.9480 C 18 C 64.3044 4.5378 11.1989 C 19 C 63.9420 3.2355 10.9205 C 20 C 61.5775 3.8501 11.3507 C 21 C 62.0158 5.3341 11.3216 C 22 C 65.0336 2.2466 10.7004 C 23 C 65.0155 1.4948 9.4152 C 24 C 64.6472 1.4148 6.9887 C 25 C 64.9729 0.0410 6.9703 C 26 C 65.3712 -0.5979 8.1645 C 27 C 65.3851 0.1189 9.3682 C 28 C 64.6720 2.1319 8.1951 C 29 O 65.2923 5.0429 10.6672 O 30 F 65.7062 -1.8611 8.1415 F 31 H 60.2054 1.8756 12.2525 H 32 H 58.0788 0.8137 12.0380 H 33 H 59.7307 -1.6943 9.0323 H 34 H 61.7479 -0.4556 9.1418 H 35 H 56.1339 -0.0229 11.5485 H 36 H 54.0779 -1.5319 11.1433 H 37 H 54.6048 -0.4128 9.8757 H 38 H 56.2547 -3.2961 8.2101 H 39 H 56.4835 -3.0207 12.1338 H 40 H 55.5934 -1.8376 13.1172 H 41 H 57.3436 -1.6974 12.9532 H 42 H 62.9275 1.1993 9.9600 H 43 H 63.3970 5.1000 12.9901 H 44 H 63.7841 6.4659 11.9403 H 45 H 60.6388 3.6971 10.7944 H 46 H 61.3049 3.6416 12.3844 H 47 H 61.3221 5.9507 11.9036 H 48 H 62.0335 5.7161 10.2919 H 49 H 66.0282 2.7099 10.7586 H 50 H 64.9928 1.5462 11.5441 H 51 H 64.3877 1.8837 6.1141 H 52 H 64.9475 -0.4807 6.0944 H 53 H 65.6730 -0.3593 10.2273 H 54 H 64.4431 3.1262 8.1845 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 8 1 10 7 11 2 11 8 9 1 12 8 13 1 13 9 10 1 14 10 12 1 15 10 14 2 16 11 12 1 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 1 21 17 21 1 22 18 19 1 23 18 29 2 24 19 22 1 25 20 21 1 26 22 23 1 27 23 27 2 28 23 28 1 29 24 25 1 30 24 28 2 31 25 26 2 32 26 27 1 33 26 30 1 34 2 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 17 43 1 47 17 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 24 51 1 55 25 52 1 56 27 53 1 57 28 54 1 @PROPERTY_DATA Total_Score | 8.1155 Crash | -1.0141 Polar | 2.4642 FragIndex | 1 FragRMSD | 0.597 @MOLECULE BindingDB_15307 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.0485 0.9580 10.6076 C 2 C 60.8831 -0.0379 9.6234 C 3 C 59.6855 -0.7683 9.5228 C 4 C 58.6042 -0.5677 10.4251 C 5 C 58.8269 0.3718 11.4669 C 6 C 60.0165 1.1171 11.5573 C 7 C 57.3768 -1.2606 10.2725 C 8 C 56.2534 -1.2145 11.2423 C 9 C 54.8826 -1.6993 10.6426 C 10 C 55.0447 -2.6416 9.5515 C 11 N 57.2226 -2.0293 9.2409 N 12 N 56.2023 -2.7274 8.9166 N 13 C 56.6215 -2.0226 12.5205 C 14 O 54.0901 -3.2827 9.1387 O 15 N 62.2086 1.6647 10.5447 N 16 C 62.6330 2.8354 11.0717 C 17 C 63.5782 5.3707 12.0262 C 18 C 64.4003 4.4210 11.2933 C 19 C 63.9670 3.1325 11.0370 C 20 C 61.6423 3.8403 11.5090 C 21 C 62.1410 5.3075 11.4640 C 22 C 64.9977 2.0920 10.8005 C 23 C 64.9941 1.4156 9.4676 C 24 C 64.6315 1.4337 7.0380 C 25 C 64.9283 0.0625 6.9736 C 26 C 65.2617 -0.6382 8.1456 C 27 C 65.2960 0.0349 9.3812 C 28 C 64.6757 2.1086 8.2733 C 29 O 65.3779 4.8693 10.7060 O 30 Br 65.6558 -2.4533 8.0656 Br 31 H 61.6246 -0.2148 8.9382 H 32 H 59.6192 -1.4554 8.7699 H 33 H 58.1218 0.5516 12.1811 H 34 H 60.1203 1.7583 12.3408 H 35 H 56.0738 -0.1810 11.5443 H 36 H 54.2584 -2.1519 11.4180 H 37 H 54.3318 -0.8399 10.2488 H 38 H 56.2885 -3.3515 8.1775 H 39 H 56.7693 -3.0784 12.2774 H 40 H 55.8235 -1.9475 13.2603 H 41 H 57.5342 -1.6390 12.9830 H 42 H 62.8310 1.2769 9.9144 H 43 H 63.5760 5.0963 13.0854 H 44 H 63.9590 6.3948 11.9466 H 45 H 60.7377 3.7835 10.8954 H 46 H 61.3731 3.6225 12.5450 H 47 H 61.4797 5.9479 12.0541 H 48 H 62.1316 5.6687 10.4301 H 49 H 66.0114 2.4822 10.9287 H 50 H 64.8743 1.3528 11.5979 H 51 H 64.3680 1.9382 6.1894 H 52 H 64.8905 -0.4263 6.0771 H 53 H 65.5287 -0.4965 10.2239 H 54 H 64.4412 3.1024 8.2972 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 8 1 10 7 11 2 11 8 9 1 12 8 13 1 13 9 10 1 14 10 12 1 15 10 14 2 16 11 12 1 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 1 21 17 21 1 22 18 19 1 23 18 29 2 24 19 22 1 25 20 21 1 26 22 23 1 27 23 27 2 28 23 28 1 29 24 25 1 30 24 28 2 31 25 26 2 32 26 27 1 33 26 30 1 34 2 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 17 43 1 47 17 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 24 51 1 55 25 52 1 56 27 53 1 57 28 54 1 @PROPERTY_DATA Total_Score | 8.3951 Crash | -0.8696 Polar | 2.6022 FragIndex | 1 FragRMSD | 0.579 @MOLECULE BindingDB_15309 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.1153 1.1754 10.0748 C 2 C 60.5779 0.6897 8.8602 C 3 C 59.4375 -0.1392 8.8591 C 4 C 58.8157 -0.5556 10.0701 C 5 C 59.4629 -0.1762 11.2723 C 6 C 60.5894 0.6611 11.2767 C 7 C 57.6024 -1.2714 10.0711 C 8 C 56.5210 -1.0302 11.0556 C 9 C 55.1187 -1.1168 10.3504 C 10 C 55.0693 -2.2400 9.4278 C 11 N 57.3273 -2.0829 9.0954 N 12 N 56.1975 -2.6498 8.8582 N 13 C 56.5892 -2.0512 12.2299 C 14 O 54.0103 -2.7298 9.0713 O 15 N 62.0731 2.1466 9.9997 N 16 C 62.5306 2.9597 10.9656 C 17 C 63.3570 5.2821 12.4704 C 18 C 64.2133 4.1618 12.1064 C 19 C 63.8619 3.1822 11.1776 C 20 C 61.5136 3.7714 11.6688 C 21 C 61.9793 5.2455 11.7729 C 22 C 65.0072 2.4825 10.5343 C 23 C 64.9469 1.6543 9.2914 C 24 C 64.5925 1.4463 6.8618 C 25 C 64.9876 0.0961 6.9100 C 26 C 65.3631 -0.4947 8.1403 C 27 C 65.4201 0.3145 9.3030 C 28 C 64.5413 2.2065 8.0443 C 29 O 65.2750 4.1021 12.7162 O 30 N 65.6751 -1.8156 8.2112 N 31 O 65.6371 -2.4047 9.2598 O 32 O 65.9707 -2.5126 7.1478 O 33 H 60.9494 1.0359 7.9615 H 34 H 59.0274 -0.3895 7.9560 H 35 H 59.1083 -0.4665 12.1796 H 36 H 61.0026 0.9111 12.1792 H 37 H 56.6123 -0.0248 11.4765 H 38 H 54.3144 -1.1879 11.0897 H 39 H 54.9416 -0.2084 9.7630 H 40 H 56.1524 -3.3549 8.1965 H 41 H 56.4282 -3.0742 11.8694 H 42 H 55.8234 -1.8260 12.9731 H 43 H 57.5528 -2.0124 12.7396 H 44 H 62.4862 2.2609 9.1333 H 45 H 63.1867 5.2585 13.5534 H 46 H 63.8627 6.2220 12.2293 H 47 H 60.5422 3.7569 11.1685 H 48 H 61.3792 3.3784 12.6822 H 49 H 61.2592 5.8457 12.3352 H 50 H 62.0652 5.6635 10.7715 H 51 H 65.7636 3.2549 10.3445 H 52 H 65.4427 1.8374 11.2996 H 53 H 64.3089 1.8784 5.9766 H 54 H 64.9707 -0.4513 6.0475 H 55 H 65.7552 -0.0747 10.1874 H 56 H 64.2211 3.1766 7.9819 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 8 1 10 7 11 2 11 8 9 1 12 8 13 1 13 9 10 1 14 10 12 1 15 10 14 2 16 11 12 1 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 1 21 17 21 1 22 18 19 1 23 18 29 2 24 19 22 1 25 20 21 1 26 22 23 1 27 23 27 2 28 23 28 1 29 24 25 1 30 24 28 2 31 25 26 2 32 26 27 1 33 26 30 am 34 30 31 2 35 30 32 1 36 2 33 1 37 3 34 1 38 5 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 13 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 24 53 1 57 25 54 1 58 27 55 1 59 28 56 1 @PROPERTY_DATA Total_Score | 8.2448 Crash | -1.1075 Polar | 2.7213 FragIndex | 1 FragRMSD | 0.261 @MOLECULE BindingDB_15312 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.0698 0.9929 10.7152 C 2 C 60.0299 1.1373 11.6581 C 3 C 58.8497 0.3776 11.5608 C 4 C 58.6460 -0.5636 10.5181 C 5 C 59.7513 -0.7821 9.6480 C 6 C 60.9347 -0.0250 9.7495 C 7 C 57.4079 -1.2284 10.3257 C 8 C 56.2193 -1.0722 11.2027 C 9 C 54.8828 -1.3106 10.4178 C 10 C 55.0207 -2.3913 9.4606 C 11 N 57.2720 -2.0371 9.3225 N 12 N 56.2128 -2.6592 8.9535 N 13 C 56.3314 -2.0213 12.4348 C 14 O 54.0349 -2.9476 9.0033 O 15 N 62.2008 1.7487 10.6395 N 16 C 62.5557 2.9407 11.1698 C 17 C 63.3226 5.5652 12.0301 C 18 C 64.2260 4.6269 11.3826 C 19 C 63.8733 3.3023 11.1853 C 20 C 61.4925 3.9103 11.5118 C 21 C 61.9180 5.3975 11.4079 C 22 C 64.9662 2.2995 11.1243 C 23 C 65.0892 1.5367 9.8489 C 24 C 65.3187 -0.6058 8.6778 C 25 C 65.2032 0.0350 7.4242 C 26 C 65.0247 1.4331 7.3992 C 27 C 64.9739 2.1748 8.5937 C 28 C 65.2816 0.1383 9.8690 C 29 O 65.2202 5.0957 10.8372 O 30 O 65.1963 -0.6116 6.2108 O 31 C 65.5936 -1.9925 6.1591 C 32 H 60.1151 1.7904 12.4348 H 33 H 58.1357 0.5505 12.2696 H 34 H 59.6942 -1.4724 8.8930 H 35 H 61.6833 -0.1820 9.0665 H 36 H 56.1482 -0.0452 11.5693 H 37 H 54.0596 -1.5107 11.1074 H 38 H 54.6282 -0.4073 9.8547 H 39 H 56.2870 -3.3254 8.2486 H 40 H 56.3219 -3.0654 12.1176 H 41 H 55.4924 -1.8605 13.1156 H 42 H 57.2527 -1.8364 12.9884 H 43 H 62.8414 1.3985 10.0047 H 44 H 63.2813 5.3386 13.1002 H 45 H 63.6573 6.6014 11.9171 H 46 H 60.6192 3.7760 10.8654 H 47 H 61.1860 3.7293 12.5465 H 48 H 61.1974 6.0295 11.9336 H 49 H 61.9381 5.6983 10.3544 H 50 H 65.9463 2.7497 11.2965 H 51 H 64.8145 1.6198 11.9679 H 52 H 65.4265 -1.6208 8.7382 H 53 H 64.9282 1.9217 6.5075 H 54 H 64.8339 3.1853 8.5395 H 55 H 65.3685 -0.3523 10.7608 H 56 H 66.5475 -2.1579 6.6661 H 57 H 65.7069 -2.2840 5.1166 H 58 H 64.8221 -2.6251 6.6013 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 8 1 10 7 11 2 11 8 9 1 12 8 13 1 13 9 10 1 14 10 12 1 15 10 14 2 16 11 12 1 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 1 21 17 21 1 22 18 19 1 23 18 29 2 24 19 22 1 25 20 21 1 26 22 23 1 27 23 27 2 28 23 28 1 29 24 25 1 30 24 28 2 31 25 26 2 32 25 30 1 33 26 27 1 34 30 31 1 35 2 32 1 36 3 33 1 37 5 34 1 38 6 35 1 39 8 36 1 40 9 37 1 41 9 38 1 42 12 39 1 43 13 40 1 44 13 41 1 45 13 42 1 46 15 43 1 47 17 44 1 48 17 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 21 49 1 53 22 50 1 54 22 51 1 55 24 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 31 56 1 60 31 57 1 61 31 58 1 @PROPERTY_DATA Total_Score | 8.8086 Crash | -1.1802 Polar | 2.3967 FragIndex | 1 FragRMSD | 0.618 @MOLECULE BindingDB_15313 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.3717 0.9030 10.1462 C 2 C 61.1745 -0.2701 9.3880 C 3 C 59.9248 -0.9215 9.3670 C 4 C 58.8091 -0.4445 10.1119 C 5 C 59.0332 0.7333 10.8787 C 6 C 60.2707 1.4066 10.8711 C 7 C 57.5512 -1.0950 10.0503 C 8 C 56.4564 -0.9432 11.0411 C 9 C 55.0537 -1.3412 10.4578 C 10 C 55.1470 -2.4364 9.5107 C 11 N 57.3415 -1.9510 9.0977 N 12 N 56.2865 -2.6378 8.8663 N 13 C 56.7858 -1.7642 12.3198 C 14 O 54.1552 -3.0721 9.1864 O 15 N 62.6092 1.4675 10.0777 N 16 C 63.1179 2.5422 10.7046 C 17 C 63.7825 5.0544 11.9765 C 18 C 64.3717 4.5731 10.7243 C 19 C 63.9187 3.4392 10.0494 C 20 C 62.9515 2.6681 12.1613 C 21 C 62.6512 4.1394 12.5284 C 22 C 64.2424 3.2800 8.6138 C 23 C 64.9634 2.0310 8.2405 C 24 C 65.2547 0.0797 6.7735 C 25 C 66.3853 -0.3645 7.5092 C 26 C 66.7899 0.4341 8.6102 C 27 C 66.1101 1.6098 8.9576 C 28 C 64.5536 1.2431 7.1365 C 29 O 65.3785 5.1764 10.3580 O 30 N 67.0553 -1.5003 7.1681 N 31 O 67.9915 -1.9195 7.8039 O 32 O 66.7296 -2.2274 6.1322 O 33 H 61.9433 -0.6807 8.8439 H 34 H 59.8463 -1.7709 8.7913 H 35 H 58.2887 1.1565 11.4318 H 36 H 60.3618 2.2755 11.3955 H 37 H 56.3559 0.1010 11.3365 H 38 H 54.3542 -1.6006 11.2610 H 39 H 54.6305 -0.4887 9.9155 H 40 H 56.3214 -3.3286 8.1829 H 41 H 56.8475 -2.8311 12.0919 H 42 H 56.0102 -1.6185 13.0757 H 43 H 57.7373 -1.4458 12.7528 H 44 H 63.2051 1.0386 9.4420 H 45 H 64.5765 5.1049 12.7275 H 46 H 63.3965 6.0656 11.8329 H 47 H 62.1629 2.0149 12.5560 H 48 H 63.8954 2.3758 12.6367 H 49 H 62.5834 4.2543 13.6090 H 50 H 61.6932 4.4388 12.0951 H 51 H 63.3048 3.3570 8.0623 H 52 H 64.8631 4.0965 8.2300 H 53 H 64.9345 -0.4509 5.9592 H 54 H 67.6012 0.1619 9.1729 H 55 H 66.4462 2.1583 9.7531 H 56 H 63.7410 1.5197 6.5804 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 8 1 10 7 11 2 11 8 9 1 12 8 13 1 13 9 10 1 14 10 12 1 15 10 14 2 16 11 12 1 17 15 16 1 18 16 19 2 19 16 20 1 20 17 18 1 21 17 21 1 22 18 19 1 23 18 29 2 24 19 22 1 25 20 21 1 26 22 23 1 27 23 27 2 28 23 28 1 29 24 25 1 30 24 28 2 31 25 26 2 32 25 30 am 33 26 27 1 34 30 31 2 35 30 32 1 36 2 33 1 37 3 34 1 38 5 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 12 40 1 44 13 41 1 45 13 42 1 46 13 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 22 52 1 56 24 53 1 57 26 54 1 58 27 55 1 59 28 56 1 @PROPERTY_DATA Total_Score | 8.5211 Crash | -1.0334 Polar | 3.3813 FragIndex | 1 FragRMSD | 1.114 @MOLECULE BindingDB_15314 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.3172 0.8307 10.3993 C 2 C 60.3700 0.8639 11.4209 C 3 C 59.1854 0.1151 11.3367 C 4 C 58.9887 -0.8387 10.3088 C 5 C 60.0344 -0.9910 9.3411 C 6 C 61.1733 -0.1463 9.4016 C 7 C 57.7546 -1.5123 10.2301 C 8 C 57.0605 -2.2305 11.3364 C 9 C 55.5285 -2.3966 11.0324 C 10 C 55.2803 -2.6577 9.6242 C 11 N 57.2646 -1.6898 9.0469 N 12 N 56.1721 -2.2739 8.7264 N 13 C 57.2190 -1.7528 12.8026 C 14 O 54.2227 -3.1348 9.2480 O 15 N 62.3491 1.6981 10.2996 N 16 C 62.6335 2.8473 10.9555 C 17 C 63.2621 5.4138 12.0494 C 18 C 64.2364 4.5507 11.3970 C 19 C 63.9360 3.2528 11.0168 C 20 C 61.5208 3.7038 11.4562 C 21 C 61.8759 5.2145 11.4013 C 22 C 65.0590 2.3023 10.7959 C 23 C 65.0715 1.5972 9.4784 C 24 C 65.3978 -0.4619 8.1764 C 25 C 64.9538 0.1921 7.0134 C 26 C 64.5801 1.5503 7.0764 C 27 C 64.6424 2.2458 8.2980 C 28 C 65.4682 0.2363 9.3973 C 29 O 65.2900 5.0810 11.0526 O 30 C 59.9804 -1.9784 8.2195 C 31 H 60.5398 1.5015 12.1964 H 32 H 58.4726 0.3041 12.0431 H 33 H 61.8995 -0.2140 8.6824 H 34 H 57.4891 -3.2355 11.3196 H 35 H 55.1169 -3.2094 11.6395 H 36 H 54.9888 -1.4801 11.2886 H 37 H 55.9699 -2.4023 7.7837 H 38 H 58.2689 -1.6756 13.0835 H 39 H 56.7494 -2.4682 13.4892 H 40 H 56.7388 -0.7856 12.9597 H 41 H 62.9506 1.4844 9.5824 H 42 H 63.2143 5.1394 13.1067 H 43 H 63.5411 6.4671 11.9962 H 44 H 60.5986 3.5501 10.8872 H 45 H 61.3386 3.4677 12.5135 H 46 H 61.1210 5.7956 11.9349 H 47 H 61.8943 5.5522 10.3634 H 48 H 66.0401 2.7762 10.8988 H 49 H 65.0195 1.5799 11.6168 H 50 H 65.6736 -1.4435 8.1327 H 51 H 64.9032 -0.3151 6.1295 H 52 H 64.2678 2.0289 6.2295 H 53 H 64.3430 3.2249 8.3274 H 54 H 65.7854 -0.2609 10.2290 H 55 H 59.6163 -2.9432 8.5776 H 56 H 60.9535 -2.1438 7.7459 H 57 H 59.3053 -1.5981 7.4556 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 5 30 1 10 7 8 1 11 7 11 2 12 8 9 1 13 8 13 1 14 9 10 1 15 10 12 1 16 10 14 2 17 11 12 1 18 15 16 1 19 16 19 2 20 16 20 1 21 17 18 1 22 17 21 1 23 18 19 1 24 18 29 2 25 19 22 1 26 20 21 1 27 22 23 1 28 23 27 2 29 23 28 1 30 24 25 1 31 24 28 2 32 25 26 2 33 26 27 1 34 2 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 17 42 1 46 17 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 24 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @PROPERTY_DATA Total_Score | 7.8134 Crash | -2.0695 Polar | 1.8576 FragIndex | 1 FragRMSD | 0.660 @MOLECULE BindingDB_15316 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 60.8131 1.1137 10.3770 C 2 C 60.4273 0.5238 9.1521 C 3 C 59.2681 -0.2620 9.0533 C 4 C 58.4545 -0.4797 10.1846 C 5 C 58.8610 0.0639 11.4240 C 6 C 60.0544 0.8173 11.5482 C 7 C 57.2726 -1.1996 10.0718 C 8 C 57.2317 -2.6583 9.8718 C 9 C 55.9665 -3.0707 9.0456 C 10 C 54.8115 -2.2657 9.4039 C 11 N 56.1545 -0.5582 10.1442 N 12 N 54.9916 -1.0577 9.9206 N 13 C 57.2476 -3.3729 11.2520 C 14 O 53.6842 -2.6320 9.1116 O 15 N 61.9064 1.9177 10.2778 N 16 C 62.2757 3.0060 10.9751 C 17 C 63.0688 5.5215 12.0735 C 18 C 63.9965 4.5768 11.4668 C 19 C 63.6033 3.3001 11.0982 C 20 C 61.2212 3.9896 11.3067 C 21 C 61.7221 5.4550 11.3195 C 22 C 64.6467 2.2588 10.9304 C 23 C 64.7530 1.6284 9.5809 C 24 C 64.6129 1.7670 7.1351 C 25 C 64.8916 0.3944 7.0277 C 26 C 65.1301 -0.3600 8.1875 C 27 C 65.0615 0.2539 9.4529 C 28 C 64.5580 2.3821 8.4001 C 29 O 65.0740 5.0270 11.0931 O 30 C 60.5188 1.1240 12.9244 C 31 H 60.9675 0.6998 8.3005 H 32 H 59.0032 -0.6347 8.1364 H 33 H 58.3027 -0.1352 12.2617 H 34 H 58.1160 -2.9954 9.3222 H 35 H 56.1554 -2.9140 7.9815 H 36 H 55.7446 -4.1324 9.1892 H 37 H 54.2132 -0.5033 10.0767 H 38 H 58.1149 -3.0618 11.8321 H 39 H 57.3070 -4.4539 11.1132 H 40 H 56.3465 -3.1456 11.8257 H 41 H 62.4096 1.7967 9.4574 H 42 H 62.9190 5.2445 13.1201 H 43 H 63.4514 6.5462 12.0507 H 44 H 60.3881 3.9270 10.5999 H 45 H 60.8218 3.7731 12.2985 H 46 H 60.9866 6.1006 11.8064 H 47 H 61.8547 5.8040 10.2903 H 48 H 65.6451 2.6406 11.1554 H 49 H 64.4548 1.4999 11.6934 H 50 H 64.4527 2.3205 6.2908 H 51 H 64.9345 -0.0499 6.1075 H 52 H 65.3504 -1.3556 8.1130 H 53 H 65.2507 -0.3111 10.2834 H 54 H 64.3518 3.3823 8.4552 H 55 H 61.5819 1.3543 12.9518 H 56 H 60.3649 0.2689 13.5816 H 57 H 59.9607 1.9633 13.3314 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 6 30 1 10 7 8 1 11 7 11 2 12 8 9 1 13 8 13 1 14 9 10 1 15 10 12 1 16 10 14 2 17 11 12 1 18 15 16 1 19 16 19 2 20 16 20 1 21 17 18 1 22 17 21 1 23 18 19 1 24 18 29 2 25 19 22 1 26 20 21 1 27 22 23 1 28 23 27 2 29 23 28 1 30 24 25 1 31 24 28 2 32 25 26 2 33 26 27 1 34 2 31 1 35 3 32 1 36 5 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 17 42 1 46 17 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 24 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @PROPERTY_DATA Total_Score | 6.7711 Crash | -1.9475 Polar | 0.9424 FragIndex | 1 FragRMSD | 1.031 @MOLECULE BindingDB_15317 60 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C 60.8947 1.0006 10.1936 C 2 C 60.9305 -0.2220 9.4969 C 3 C 59.8346 -1.0952 9.5140 C 4 C 58.6510 -0.7752 10.2171 C 5 C 58.5498 0.4875 10.8729 C 6 C 59.6829 1.3483 10.8387 C 7 C 57.5892 -1.6644 10.1472 C 8 C 57.0341 -2.4194 11.2954 C 9 C 55.4989 -2.6424 11.0729 C 10 C 55.2063 -2.9752 9.6817 C 11 N 57.1075 -1.9014 8.9683 N 12 N 56.0403 -2.5704 8.7274 N 13 C 57.3374 -1.8989 12.7327 C 14 O 54.1429 -3.4887 9.3623 O 15 N 62.0352 1.7360 10.0949 N 16 C 62.5207 2.8258 10.7392 C 17 C 63.2531 5.3612 11.7929 C 18 C 64.0952 4.5947 10.8980 C 19 C 63.5709 3.5194 10.2049 C 20 C 62.0647 3.1150 12.1052 C 21 C 62.6546 4.3744 12.8149 C 22 C 64.1538 3.2253 8.8778 C 23 C 64.6430 1.8307 8.6354 C 24 C 64.9994 -0.0708 7.1171 C 25 C 65.5428 -0.8305 8.1750 C 26 C 65.6502 -0.2609 9.4566 C 27 C 65.2187 1.0641 9.6868 C 28 C 64.5474 1.2408 7.3516 C 29 O 65.3022 4.7930 10.9195 O 30 C 57.2920 0.9871 11.5344 C 31 C 57.5055 1.6910 12.9120 C 32 H 61.7684 -0.4971 8.9834 H 33 H 59.9033 -1.9752 8.9930 H 34 H 59.5858 2.2909 11.2215 H 35 H 57.5123 -3.4048 11.2392 H 36 H 55.1559 -3.4527 11.7201 H 37 H 54.9384 -1.7284 11.3244 H 38 H 55.8052 -2.7281 7.7981 H 39 H 58.4122 -1.7856 12.8863 H 40 H 56.9510 -2.6106 13.4616 H 41 H 56.8828 -0.9208 12.9289 H 42 H 62.6393 1.3891 9.4302 H 43 H 63.8142 6.1353 12.3193 H 44 H 62.4501 5.8432 11.2225 H 45 H 60.9975 3.2067 12.1447 H 46 H 62.3187 2.2521 12.7163 H 47 H 63.4388 4.0649 13.5217 H 48 H 61.8715 4.8742 13.4010 H 49 H 63.4106 3.4942 8.1314 H 50 H 65.0008 3.8720 8.6373 H 51 H 64.9350 -0.4832 6.1848 H 52 H 65.8840 -1.7803 8.0020 H 53 H 66.0592 -0.8084 10.2231 H 54 H 65.3080 1.4599 10.6246 H 55 H 64.1492 1.7713 6.5691 H 56 H 56.7994 1.6883 10.8653 H 57 H 56.5616 0.1655 11.6831 H 58 H 58.4626 1.4026 13.3669 H 59 H 56.7077 1.4035 13.6134 H 60 H 57.4592 2.7864 12.8098 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 5 30 1 10 7 8 1 11 7 11 2 12 8 9 1 13 8 13 1 14 9 10 1 15 10 12 1 16 10 14 2 17 11 12 1 18 15 16 1 19 16 19 2 20 16 20 1 21 17 18 1 22 17 21 1 23 18 19 1 24 18 29 2 25 19 22 1 26 20 21 1 27 22 23 1 28 23 27 2 29 23 28 1 30 24 25 1 31 24 28 2 32 25 26 2 33 26 27 1 34 30 31 1 35 2 32 1 36 3 33 1 37 6 34 1 38 8 35 1 39 9 36 1 40 9 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 13 41 1 45 15 42 1 46 17 43 1 47 17 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 24 51 1 55 25 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 30 56 1 60 30 57 1 61 31 58 1 62 31 59 1 63 31 60 1 @PROPERTY_DATA Total_Score | 6.9297 Crash | -2.6903 Polar | 2.0518 FragIndex | 1 FragRMSD | 1.093 @MOLECULE BindingDB_15318 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.0289 0.8270 10.5398 C 2 C 59.8877 1.1119 11.3217 C 3 C 58.7057 0.3515 11.1454 C 4 C 58.6217 -0.7124 10.1980 C 5 C 59.8093 -1.0138 9.4622 C 6 C 60.9833 -0.2635 9.6438 C 7 C 57.4334 -1.4515 10.0009 C 8 C 56.4228 -1.6588 11.0589 C 9 C 55.8309 -3.0975 10.9353 C 10 C 55.4589 -3.3442 9.5507 C 11 N 57.1604 -1.9852 8.8486 N 12 N 56.1834 -2.7819 8.5920 N 13 C 55.3024 -0.5882 10.9335 C 14 O 54.4983 -4.0428 9.2613 O 15 N 62.2016 1.5091 10.5775 N 16 C 62.5286 2.7062 11.0972 C 17 C 63.2778 5.3454 12.0203 C 18 C 64.1664 4.1953 11.9542 C 19 C 63.8441 3.0136 11.3102 C 20 C 61.4711 3.7321 11.2390 C 21 C 62.0436 5.1825 11.0990 C 22 C 64.9531 2.0924 10.9441 C 23 C 64.9573 1.5403 9.5554 C 24 C 65.3345 -0.3506 8.0275 C 25 C 64.8635 0.4180 6.9502 C 26 C 64.4634 1.7508 7.1599 C 27 C 64.5307 2.3148 8.4491 C 28 C 65.3885 0.2102 9.3171 C 29 O 65.1284 4.2345 12.7144 O 30 F 59.8869 -2.0102 8.6069 F 31 H 59.9537 1.8686 12.0287 H 32 H 57.8808 0.5894 11.7102 H 33 H 61.8167 -0.4978 9.0811 H 34 H 56.8716 -1.5776 12.0559 H 35 H 56.6046 -3.8169 11.2182 H 36 H 54.9817 -3.2316 11.6114 H 37 H 55.9822 -2.9906 7.6672 H 38 H 55.7348 0.4164 11.0093 H 39 H 54.5745 -0.7366 11.7361 H 40 H 54.7712 -0.6671 9.9758 H 41 H 62.9238 1.0484 10.1312 H 42 H 62.9410 5.4645 13.0541 H 43 H 63.8258 6.2480 11.7325 H 44 H 60.6852 3.5922 10.4987 H 45 H 60.9790 3.6402 12.1995 H 46 H 61.2829 5.9256 11.3673 H 47 H 62.3497 5.3516 10.0589 H 48 H 65.9302 2.5745 11.0542 H 49 H 64.9256 1.2770 11.6735 H 50 H 65.6190 -1.3227 7.8782 H 51 H 64.8036 0.0054 6.0190 H 52 H 64.1085 2.3054 6.3762 H 53 H 64.2344 3.2846 8.5819 H 54 H 65.7372 -0.3663 10.0867 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 5 30 1 10 7 8 1 11 7 11 2 12 8 9 1 13 8 13 1 14 9 10 1 15 10 12 1 16 10 14 2 17 11 12 1 18 15 16 1 19 16 19 2 20 16 20 1 21 17 18 1 22 17 21 1 23 18 19 1 24 18 29 2 25 19 22 1 26 20 21 1 27 22 23 1 28 23 27 2 29 23 28 1 30 24 25 1 31 24 28 2 32 25 26 2 33 26 27 1 34 2 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 17 42 1 46 17 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 24 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 28 54 1 @PROPERTY_DATA Total_Score | 6.8535 Crash | -2.0611 Polar | 2.2765 FragIndex | 1 FragRMSD | 0.905 @MOLECULE BindingDB_15319 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 61.2140 0.9134 10.1301 C 2 C 61.1428 -0.2888 9.3850 C 3 C 59.9780 -1.0778 9.3772 C 4 C 58.8141 -0.7251 10.1034 C 5 C 58.9063 0.4834 10.8599 C 6 C 60.0449 1.3298 10.8273 C 7 C 57.6395 -1.5163 10.0625 C 8 C 56.5870 -1.5414 11.1179 C 9 C 55.8451 -2.9257 11.1208 C 10 C 55.5361 -3.3304 9.7585 C 11 N 57.3833 -2.2056 8.9958 N 12 N 56.3985 -3.0034 8.8091 N 13 C 55.5448 -0.3993 10.9049 C 14 O 54.5979 -4.0665 9.4906 O 15 N 62.3824 1.6081 10.0178 N 16 C 62.8971 2.7015 10.6240 C 17 C 63.8235 5.1170 11.8995 C 18 C 64.1837 4.7206 10.5489 C 19 C 63.7887 3.5161 9.9712 C 20 C 62.7305 2.8146 12.0866 C 21 C 63.6105 3.8975 12.8073 C 22 C 64.3222 3.1689 8.6291 C 23 C 64.7422 1.7553 8.4428 C 24 C 65.6287 -0.3626 9.3058 C 25 C 65.4954 -0.9417 8.0306 C 26 C 64.9998 -0.1784 6.9560 C 27 C 64.6168 1.1563 7.1650 C 28 C 65.2743 0.9821 9.5060 C 29 O 64.5643 5.6503 9.8397 O 30 F 59.8769 2.5385 11.2910 F 31 H 61.9449 -0.5931 8.8341 H 32 H 59.9967 -1.9296 8.8111 H 33 H 58.1169 0.8018 11.4199 H 34 H 57.0335 -1.4275 12.1138 H 35 H 56.5078 -3.6879 11.5472 H 36 H 54.9378 -2.9029 11.7326 H 37 H 56.2971 -3.3931 7.9341 H 38 H 55.9585 0.5986 11.0832 H 39 H 54.7237 -0.5355 11.6007 H 40 H 55.1417 -0.4141 9.8881 H 41 H 62.9398 1.2521 9.3169 H 42 H 64.6252 5.7132 12.3324 H 43 H 62.9126 5.7213 11.8653 H 44 H 61.7006 2.9723 12.3615 H 45 H 63.0273 1.8688 12.5227 H 46 H 64.5784 3.4551 13.0591 H 47 H 63.1291 4.2094 13.7375 H 48 H 63.5578 3.4524 7.9004 H 49 H 65.2160 3.7376 8.3560 H 50 H 66.0002 -0.9251 10.0770 H 51 H 65.7791 -1.9139 7.8693 H 52 H 64.9229 -0.5913 6.0257 H 53 H 64.2530 1.6978 6.3766 H 54 H 65.3815 1.3810 10.4398 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 6 30 1 10 7 8 1 11 7 11 2 12 8 9 1 13 8 13 1 14 9 10 1 15 10 12 1 16 10 14 2 17 11 12 1 18 15 16 1 19 16 19 2 20 16 20 1 21 17 18 1 22 17 21 1 23 18 19 1 24 18 29 2 25 19 22 1 26 20 21 1 27 22 23 1 28 23 27 2 29 23 28 1 30 24 25 1 31 24 28 2 32 25 26 2 33 26 27 1 34 2 31 1 35 3 32 1 36 5 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 17 42 1 46 17 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 24 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 28 54 1 @PROPERTY_DATA Total_Score | 6.2139 Crash | -2.4479 Polar | 2.4626 FragIndex | 1 FragRMSD | 1.350 @MOLECULE BindingDB_15320 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 60.9653 0.8272 10.5638 C 2 C 60.8648 -0.2875 9.7103 C 3 C 59.6458 -0.9666 9.5478 C 4 C 58.4612 -0.5756 10.2271 C 5 C 58.5816 0.5343 11.1228 C 6 C 59.8168 1.1960 11.2905 C 7 C 57.2804 -1.3312 10.0058 C 8 C 56.2810 -1.6631 11.0485 C 9 C 55.8804 -3.1718 10.9257 C 10 C 55.5528 -3.4616 9.5344 C 11 N 57.0912 -1.9059 8.8541 N 12 N 56.2104 -2.8075 8.5859 N 13 C 54.9906 -0.7966 10.8955 C 14 O 54.6160 -4.1851 9.2300 O 15 N 62.1820 1.4351 10.6111 N 16 C 62.6345 2.6107 11.1091 C 17 C 63.6832 5.2541 11.6850 C 18 C 64.4517 4.0169 11.7495 C 19 C 63.9790 2.8036 11.2712 C 20 C 61.7047 3.7391 11.3012 C 21 C 62.3478 5.0921 10.9240 C 22 C 64.9594 1.7411 10.9334 C 23 C 64.9733 1.2440 9.5229 C 24 C 65.4357 -0.5887 7.9541 C 25 C 64.9493 0.1882 6.8911 C 26 C 64.4893 1.4942 7.1278 C 27 C 64.5081 2.0209 8.4326 C 28 C 65.4529 -0.0622 9.2579 C 29 O 65.5010 4.0867 12.3728 O 30 Cl 57.3128 1.2351 12.0064 Cl 31 H 61.6829 -0.6076 9.1795 H 32 H 59.6496 -1.7729 8.9155 H 33 H 59.8815 1.9464 11.9780 H 34 H 56.7128 -1.5049 12.0466 H 35 H 56.7323 -3.7957 11.2126 H 36 H 55.0465 -3.4128 11.5926 H 37 H 56.0317 -3.0298 7.6608 H 38 H 55.2182 0.2626 10.7972 H 39 H 54.3479 -0.9410 11.7678 H 40 H 54.4164 -1.0708 10.0055 H 41 H 62.8589 0.9101 10.1707 H 42 H 63.4677 5.5878 12.7019 H 43 H 64.2812 6.0239 11.1989 H 44 H 60.8106 3.6343 10.6850 H 45 H 61.4011 3.7728 12.3499 H 46 H 61.6698 5.9123 11.1727 H 47 H 62.5298 5.1182 9.8457 H 48 H 65.9907 2.0401 11.1365 H 49 H 64.7526 0.9086 11.6120 H 50 H 65.7756 -1.5370 7.7804 H 51 H 64.9290 -0.1963 5.9459 H 52 H 64.1363 2.0574 6.3507 H 53 H 64.1619 2.9721 8.5798 H 54 H 65.8072 -0.6490 10.0161 H @BOND 1 1 2 1 2 1 6 2 3 1 15 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 5 30 1 10 7 8 1 11 7 11 2 12 8 9 1 13 8 13 1 14 9 10 1 15 10 12 1 16 10 14 2 17 11 12 1 18 15 16 1 19 16 19 2 20 16 20 1 21 17 18 1 22 17 21 1 23 18 19 1 24 18 29 2 25 19 22 1 26 20 21 1 27 22 23 1 28 23 27 2 29 23 28 1 30 24 25 1 31 24 28 2 32 25 26 2 33 26 27 1 34 2 31 1 35 3 32 1 36 6 33 1 37 8 34 1 38 9 35 1 39 9 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 17 42 1 46 17 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 24 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 28 54 1 @PROPERTY_DATA Total_Score | 6.6045 Crash | -2.2713 Polar | 2.0240 FragIndex | 1 FragRMSD | 0.977 @MOLECULE BindingDB_15337 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 65.2803 -0.3909 8.3023 C 2 C 64.9252 0.3836 7.1844 C 3 C 64.5881 1.7372 7.3488 C 4 C 64.6051 2.3188 8.6334 C 5 C 64.9256 1.5420 9.7735 C 6 C 65.2662 0.1814 9.5871 C 7 I 65.8815 -2.3390 8.0577 I 8 C 64.9220 2.1339 11.1431 C 9 C 63.8948 3.1612 11.4448 C 10 C 63.4392 5.5197 12.1747 C 11 C 64.2828 4.3303 12.0895 C 12 C 62.5734 2.9522 11.1721 C 13 C 61.5629 3.9537 11.5591 C 14 C 62.1172 5.3867 11.3803 C 15 O 65.3211 4.3877 12.7387 O 16 N 62.1909 1.9724 10.3335 N 17 C 61.1353 1.1213 10.4044 C 18 C 60.7562 0.4789 9.2110 C 19 C 60.3966 0.8477 11.5745 C 20 C 59.2582 0.0230 11.5268 C 21 C 58.7968 -0.5422 10.3107 C 22 C 59.6033 -0.3236 9.1608 C 23 C 57.5823 -1.2519 10.2248 C 24 C 55.1020 -1.2712 10.5696 C 25 C 56.5101 -1.2254 11.2560 C 26 C 56.6698 -2.3845 12.2894 C 27 C 55.0914 -2.2522 9.4939 C 28 O 54.0520 -2.7853 9.1367 O 29 N 57.3207 -1.9087 9.1370 N 30 N 56.2144 -2.4774 8.8254 N 31 H 64.9324 -0.0339 6.2525 H 32 H 64.3414 2.3040 6.5337 H 33 H 64.3636 3.3073 8.7342 H 34 H 65.5289 -0.4000 10.3853 H 35 H 64.8025 1.3497 11.8974 H 36 H 65.9362 2.5171 11.2737 H 37 H 63.1953 5.6974 13.2267 H 38 H 63.9907 6.3875 11.8052 H 39 H 60.6478 3.8710 10.9646 H 40 H 61.2977 3.7994 12.6090 H 41 H 61.3879 6.1201 11.7342 H 42 H 62.3029 5.5763 10.3175 H 43 H 62.6813 1.9299 9.5025 H 44 H 61.2804 0.6469 8.3497 H 45 H 60.6847 1.2407 12.4719 H 46 H 58.7744 -0.1533 12.4033 H 47 H 59.3375 -0.7109 8.2527 H 48 H 54.3142 -1.4838 11.2972 H 49 H 54.8877 -0.2947 10.1250 H 50 H 56.5493 -0.2813 11.8070 H 51 H 55.7162 -2.6396 12.7506 H 52 H 57.3351 -2.0962 13.1010 H 53 H 57.0602 -3.2897 11.8178 H 54 H 56.1969 -3.0613 8.0475 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 8 1 9 8 9 1 10 9 11 1 11 9 12 2 12 10 11 1 13 10 14 1 14 11 15 2 15 12 13 1 16 12 16 1 17 13 14 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 22 1 22 19 20 2 23 20 21 1 24 21 22 2 25 21 23 1 26 23 25 1 27 23 29 2 28 24 25 1 29 24 27 1 30 25 26 1 31 27 28 2 32 27 30 1 33 29 30 1 34 2 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 8 35 1 39 8 36 1 40 10 37 1 41 10 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 16 43 1 47 18 44 1 48 19 45 1 49 20 46 1 50 22 47 1 51 24 48 1 52 24 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 30 54 1 @PROPERTY_DATA Total_Score | 8.6206 Crash | -1.3374 Polar | 2.4858 FragIndex | 1 FragRMSD | 0.399