@MOLECULE BindingDB_15268 47 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5405 13.8008 0.5981 C 2 O 1.2899 14.4861 1.2799 O 3 N 0.8092 13.4937 -0.6715 N 4 N -0.5464 13.4154 1.2493 N 5 C 1.8266 13.8690 -1.5176 C 6 C 2.9533 14.6567 -1.1633 C 7 C 1.7304 13.4379 -2.8678 C 8 C 3.9165 15.0532 -2.1072 C 9 C 2.6356 13.9269 -3.8324 C 10 C 3.7414 14.7234 -3.4859 C 11 Cl 5.2730 15.8770 -1.5123 Cl 12 N -1.5896 11.9532 -0.3429 N 13 N -3.8419 11.9024 1.1360 N 14 C -1.6007 12.6639 0.8196 C 15 C -3.8242 11.2119 -0.0352 C 16 C -2.7759 12.6084 1.5959 C 17 C -2.6449 11.2348 -0.8067 C 18 O -2.5092 10.5997 -2.0121 O 19 O 0.7639 12.5328 -3.2380 O 20 C 1.2934 11.2567 -3.6843 C 21 C -1.9508 10.8896 -4.4341 C 22 C -2.4416 11.5224 -3.1119 C 23 C 0.3557 10.0671 -3.3794 C 24 C -0.8464 9.8076 -4.3283 C 25 C -4.9037 10.6230 -0.4423 C 26 N -5.8568 10.1052 -0.8209 N 27 N 4.5140 15.0972 -4.5492 N 28 C 5.8926 15.4348 -4.5692 C 29 H 0.1408 12.9350 -1.0895 H 30 H -0.6425 13.7583 2.1510 H 31 H 3.1005 14.9297 -0.1982 H 32 H 2.5140 13.6346 -4.8091 H 33 H -2.8386 13.1186 2.4773 H 34 H 1.5035 11.3044 -4.7648 H 35 H 2.2370 11.0289 -3.1727 H 36 H -2.8080 10.4298 -4.9373 H 37 H -1.5881 11.6921 -5.0819 H 38 H -3.4467 11.9175 -3.2721 H 39 H -1.7814 12.3634 -2.8962 H 40 H 0.9716 9.1619 -3.4323 H 41 H 0.0013 10.1577 -2.3536 H 42 H -1.3226 8.8822 -3.9802 H 43 H -0.4608 9.6128 -5.3358 H 44 H 4.0700 15.1355 -5.4168 H 45 H 6.0942 16.2595 -3.8675 H 46 H 6.1796 15.7428 -5.5723 H 47 H 6.4944 14.5609 -4.2853 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 3 29 1 32 4 30 1 33 6 31 1 34 9 32 1 35 16 33 1 36 20 34 1 37 20 35 1 38 21 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 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @PROPERTY_DATA Total_Score | 6.4329 Crash | -2.9732 Polar | 4.2701 FragIndex | 1 FragRMSD | 0.684 @MOLECULE BindingDB_15269 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5756 13.7351 0.5665 C 2 O 1.3840 14.3212 1.2667 O 3 N 0.7780 13.5635 -0.7386 N 4 N -0.4885 13.2911 1.2256 N 5 C 1.7918 13.9489 -1.5884 C 6 C 2.9127 14.7532 -1.2503 C 7 C 1.6941 13.4769 -2.9153 C 8 C 3.9118 15.0811 -2.2085 C 9 C 2.6210 13.8965 -3.8872 C 10 C 3.7738 14.6425 -3.5605 C 11 Cl 5.1634 16.0519 -1.5949 Cl 12 N -1.5984 11.9370 -0.4191 N 13 N -3.8125 11.8505 1.1064 N 14 C -1.5647 12.5841 0.7765 C 15 C -3.8426 11.2276 -0.1015 C 16 C -2.7225 12.5084 1.5751 C 17 C -2.6797 11.2647 -0.8997 C 18 O -2.5916 10.6168 -2.1047 O 19 O 0.7541 12.5312 -3.2576 O 20 C 1.3272 11.2205 -3.5176 C 21 C -1.8545 10.8671 -4.4877 C 22 C -2.4682 11.5231 -3.2233 C 23 C 0.3443 10.0634 -3.2222 C 24 C -0.7855 9.7673 -4.2504 C 25 C -4.9297 10.6561 -0.5102 C 26 N -5.8935 10.1568 -0.8947 N 27 N 4.6041 14.8337 -4.6211 N 28 C 6.0176 14.9866 -4.7413 C 29 C 6.7428 13.6258 -4.5025 C 30 H 0.0518 13.1032 -1.1861 H 31 H -0.5246 13.5280 2.1702 H 32 H 3.0117 15.1005 -0.2957 H 33 H 2.4949 13.5576 -4.8482 H 34 H -2.7547 12.9499 2.4973 H 35 H 1.6590 11.1589 -4.5589 H 36 H 2.2014 11.0459 -2.8748 H 37 H -2.6652 10.4198 -5.0752 H 38 H -1.4109 11.6557 -5.1079 H 39 H -3.4742 11.8772 -3.4673 H 40 H -1.8494 12.3974 -2.9803 H 41 H 0.9340 9.1405 -3.1652 H 42 H -0.0875 10.2227 -2.2336 H 43 H -1.3091 8.8688 -3.9080 H 44 H -0.3243 9.5217 -5.2126 H 45 H 4.1333 14.8369 -5.4994 H 46 H 6.2275 15.2863 -5.7747 H 47 H 6.4198 15.7732 -4.0725 H 48 H 6.5653 13.2562 -3.4950 H 49 H 7.8250 13.7457 -4.6391 H 50 H 6.3691 12.8811 -5.2171 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 3 30 1 33 4 31 1 34 6 32 1 35 9 33 1 36 16 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 27 45 1 48 28 46 1 49 28 47 1 50 29 48 1 51 29 49 1 52 29 50 1 @PROPERTY_DATA Total_Score | 6.5172 Crash | -3.1444 Polar | 4.4208 FragIndex | 1 FragRMSD | 0.865 @MOLECULE BindingDB_15270 56 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5855 13.7704 0.6199 C 2 O 1.3705 14.4057 1.3102 O 3 N 0.8141 13.5270 -0.6749 N 4 N -0.4831 13.3666 1.2863 N 5 C 1.8208 13.9178 -1.5258 C 6 C 2.9151 14.7454 -1.1612 C 7 C 1.7373 13.4956 -2.8769 C 8 C 3.8983 15.1405 -2.0889 C 9 C 2.6715 13.9751 -3.8204 C 10 C 3.7664 14.7937 -3.4624 C 11 Cl 5.1648 16.0358 -1.4113 Cl 12 N -1.5512 11.9529 -0.3233 N 13 N -3.7686 11.8208 1.2014 N 14 C -1.5438 12.6329 0.8557 C 15 C -3.7603 11.1582 0.0138 C 16 C -2.7068 12.5454 1.6508 C 17 C -2.5979 11.2266 -0.7785 C 18 O -2.4793 10.5995 -1.9950 O 19 O 0.7523 12.6032 -3.2620 O 20 C 1.2171 11.3876 -3.9087 C 21 C -2.0501 10.8866 -4.4305 C 22 C -2.4913 11.5290 -3.0915 C 23 C 0.3600 10.1641 -3.5097 C 24 C -0.8910 9.8604 -4.3794 C 25 C -4.8233 10.5227 -0.3759 C 26 N -5.7630 9.9710 -0.7457 N 27 N 4.5528 15.1064 -4.5277 N 28 C 5.9084 15.5447 -4.6689 C 29 C 6.8821 14.3354 -4.7337 C 30 C 6.8451 13.5586 -6.0802 C 31 C 6.0080 12.2440 -6.0440 C 32 H 0.1387 12.9831 -1.1077 H 33 H -0.5425 13.6724 2.2056 H 34 H 3.0131 15.0707 -0.1984 H 35 H 2.5522 13.6930 -4.7924 H 36 H -2.7643 13.0198 2.5506 H 37 H 1.1948 11.5258 -4.9961 H 38 H 2.2559 11.1658 -3.6236 H 39 H -2.9218 10.3775 -4.8574 H 40 H -1.7893 11.6901 -5.1236 H 41 H -3.5116 11.9101 -3.2066 H 42 H -1.8306 12.3849 -2.9066 H 43 H 1.0078 9.2859 -3.5798 H 44 H 0.0770 10.2615 -2.4590 H 45 H -1.3014 8.9122 -4.0173 H 46 H -0.5515 9.6841 -5.4037 H 47 H 4.1224 14.9593 -5.3841 H 48 H 5.9666 16.0914 -5.6093 H 49 H 6.2477 16.2159 -3.8917 H 50 H 7.8958 14.7250 -4.5887 H 51 H 6.6775 13.6603 -3.8880 H 52 H 6.4504 14.1916 -6.8883 H 53 H 7.8663 13.2856 -6.3648 H 54 H 6.4689 11.5239 -5.3673 H 55 H 5.9746 11.8036 -7.0436 H 56 H 4.9831 12.4395 -5.7156 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 3 32 1 35 4 33 1 36 6 34 1 37 9 35 1 38 16 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 24 45 1 48 24 46 1 49 27 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 30 52 1 55 30 53 1 56 31 54 1 57 31 55 1 58 31 56 1 @PROPERTY_DATA Total_Score | 6.8762 Crash | -2.9633 Polar | 4.0492 FragIndex | 1 FragRMSD | 0.855 @MOLECULE BindingDB_15271 51 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.7364 13.8023 0.5979 C 2 O 1.4914 14.5247 1.2278 O 3 N 0.9900 13.4615 -0.6665 N 4 N -0.3694 13.4440 1.2476 N 5 C 1.9736 13.8258 -1.5564 C 6 C 3.0968 14.6472 -1.2710 C 7 C 1.8229 13.3510 -2.8773 C 8 C 3.9893 15.0795 -2.2733 C 9 C 2.6659 13.8390 -3.8954 C 10 C 3.7292 14.7300 -3.6311 C 11 Cl 5.3547 15.9332 -1.7339 Cl 12 N -1.4753 11.9850 -0.3200 N 13 N -3.7250 12.0327 1.1608 N 14 C -1.4599 12.7226 0.8258 C 15 C -3.7379 11.3263 -0.0013 C 16 C -2.6342 12.7198 1.6039 C 17 C -2.5591 11.2966 -0.7698 C 18 O -2.4581 10.5893 -1.9349 O 19 O 0.7967 12.4704 -3.1757 O 20 C 1.1301 11.2956 -3.9568 C 21 C -2.0558 10.6807 -4.3787 C 22 C -2.4695 11.4424 -3.0973 C 23 C 0.3532 10.0579 -3.4437 C 24 C -0.9132 9.6407 -4.2318 C 25 C -4.8333 10.7570 -0.4027 C 26 N -5.8057 10.2778 -0.8031 N 27 N 4.3659 15.1609 -4.7547 N 28 C 5.4590 16.0560 -4.9045 C 29 C 6.3508 15.6430 -6.0994 C 30 O 5.7269 15.9621 -7.3472 O 31 H 0.3141 12.8971 -1.0553 H 32 H -0.4471 13.8030 2.1460 H 33 H 3.2887 14.9342 -0.3155 H 34 H 2.4742 13.5430 -4.8586 H 35 H -2.6923 13.2410 2.4813 H 36 H 0.8911 11.4814 -5.0110 H 37 H 2.1967 11.0642 -3.8958 H 38 H -2.9293 10.1558 -4.7670 H 39 H -1.7641 11.4172 -5.1339 H 40 H -3.4844 11.8364 -3.2386 H 41 H -1.7895 12.2950 -2.9740 H 42 H 1.0293 9.2005 -3.4756 H 43 H 0.0959 10.2052 -2.3908 H 44 H -1.3263 8.7530 -3.7414 H 45 H -0.6073 9.3343 -5.2344 H 46 H 3.9144 14.9507 -5.5919 H 47 H 5.0598 17.0582 -5.0809 H 48 H 6.0522 16.1254 -3.9920 H 49 H 7.2891 16.2000 -6.0409 H 50 H 6.5815 14.5655 -6.0616 H 51 H 4.9012 15.4173 -7.3661 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 30 1 33 3 31 1 34 4 32 1 35 6 33 1 36 9 34 1 37 16 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 30 51 1 @PROPERTY_DATA Total_Score | 6.7836 Crash | -2.8828 Polar | 4.5566 FragIndex | 1 FragRMSD | 0.721 @MOLECULE BindingDB_15272 53 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5743 13.8228 0.5999 C 2 O 1.3723 14.4414 1.2943 O 3 N 0.8131 13.5819 -0.6919 N 4 N -0.5146 13.4322 1.2469 N 5 C 1.8388 13.9475 -1.5452 C 6 C 2.9822 14.7168 -1.1975 C 7 C 1.7216 13.5171 -2.8914 C 8 C 3.9900 15.0145 -2.1404 C 9 C 2.6444 13.9512 -3.8603 C 10 C 3.8177 14.6480 -3.5118 C 11 Cl 5.2573 15.9970 -1.5749 Cl 12 N -1.5925 12.0063 -0.3728 N 13 N -3.8102 11.9267 1.1439 N 14 C -1.5787 12.6961 0.8018 C 15 C -3.8274 11.2716 -0.0452 C 16 C -2.7363 12.6227 1.5990 C 17 C -2.6595 11.2969 -0.8339 C 18 O -2.5571 10.6360 -2.0327 O 19 O 0.7536 12.5993 -3.2435 O 20 C 1.3123 11.2925 -3.5536 C 21 C -1.9013 10.8974 -4.4456 C 22 C -2.4967 11.5320 -3.1622 C 23 C 0.3421 10.1317 -3.2309 C 24 C -0.8016 9.8233 -4.2348 C 25 C -4.9110 10.6867 -0.4423 C 26 N -5.8751 10.1818 -0.8196 N 27 N 4.6346 14.9011 -4.5693 N 28 C 6.0523 14.6678 -4.6623 C 29 C 6.3633 13.1473 -4.4915 C 30 C 6.5671 15.1900 -6.0188 C 31 H 0.1032 13.0917 -1.1322 H 32 H -0.5870 13.7371 2.1691 H 33 H 3.0991 15.0495 -0.2391 H 34 H 2.5118 13.6508 -4.8300 H 35 H -2.7894 13.0952 2.5009 H 36 H 1.6077 11.2375 -4.6070 H 37 H 2.2118 11.1087 -2.9461 H 38 H -2.7103 10.4327 -5.0222 H 39 H -1.4905 11.6990 -5.0703 H 40 H -3.5210 11.8401 -3.3788 H 41 H -1.9038 12.4284 -2.9488 H 42 H 0.9404 9.2155 -3.1866 H 43 H -0.0613 10.2975 -2.2303 H 44 H -1.2942 8.9116 -3.8805 H 45 H -0.3541 9.5918 -5.2043 H 46 H 4.1630 15.0471 -5.4330 H 47 H 6.5853 15.2120 -3.8899 H 48 H 6.0153 12.7859 -3.5221 H 49 H 7.4390 12.9507 -4.5505 H 50 H 5.8532 12.5692 -5.2716 H 51 H 6.1236 14.6228 -6.8409 H 52 H 7.6530 15.1113 -6.0847 H 53 H 6.2911 16.2388 -6.1376 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 28 30 1 33 3 31 1 34 4 32 1 35 6 33 1 36 9 34 1 37 16 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 27 46 1 49 28 47 1 50 29 48 1 51 29 49 1 52 29 50 1 53 30 51 1 54 30 52 1 55 30 53 1 @PROPERTY_DATA Total_Score | 6.9158 Crash | -2.9557 Polar | 4.2470 FragIndex | 1 FragRMSD | 0.697 @MOLECULE BindingDB_15273 56 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5341 13.8083 0.5806 C 2 O 1.3497 14.4090 1.2716 O 3 N 0.7603 13.5813 -0.7168 N 4 N -0.5470 13.4137 1.2358 N 5 C 1.7725 13.9427 -1.5757 C 6 C 2.8642 14.7881 -1.2375 C 7 C 1.7099 13.4342 -2.9007 C 8 C 3.8636 15.1287 -2.1828 C 9 C 2.6483 13.8583 -3.8620 C 10 C 3.7211 14.7330 -3.5473 C 11 Cl 5.3150 15.7193 -1.5336 Cl 12 N -1.6014 11.9806 -0.3630 N 13 N -3.8252 11.8559 1.1401 N 14 C -1.6090 12.6675 0.8051 C 15 C -3.8159 11.1921 -0.0446 C 16 C -2.7691 12.5767 1.5941 C 17 C -2.6466 11.2436 -0.8336 C 18 O -2.5264 10.5965 -2.0373 O 19 O 0.7360 12.4951 -3.2333 O 20 C 1.2490 11.2456 -3.7550 C 21 C -2.0119 10.8359 -4.4783 C 22 C -2.4815 11.5029 -3.1610 C 23 C 0.3265 10.0439 -3.4495 C 24 C -0.8973 9.7614 -4.3633 C 25 C -4.8875 10.5721 -0.4475 C 26 N -5.8331 10.0461 -0.8223 N 27 N 4.4899 15.1230 -4.6142 N 28 C 5.7219 15.8537 -4.7112 C 29 C 7.0749 15.0625 -4.7832 C 30 C 6.8902 13.5094 -4.7634 C 31 C 7.9433 15.5064 -6.0061 C 32 H 0.0601 13.0700 -1.1559 H 33 H -0.6146 13.7405 2.1436 H 34 H 3.0027 15.1355 -0.2907 H 35 H 2.5323 13.5176 -4.8234 H 36 H -2.8352 13.0521 2.4997 H 37 H 1.3970 11.3290 -4.8311 H 38 H 2.2229 11.0199 -3.3078 H 39 H -2.8784 10.3659 -4.9528 H 40 H -1.6673 11.6191 -5.1574 H 41 H -3.4868 11.9074 -3.3133 H 42 H -1.8083 12.3430 -2.9660 H 43 H 0.9492 9.1463 -3.5038 H 44 H -0.0026 10.1218 -2.4144 H 45 H -1.3670 8.8430 -3.9971 H 46 H -0.5375 9.5390 -5.3700 H 47 H 4.0105 15.0789 -5.4725 H 48 H 5.6144 16.4437 -5.6119 H 49 H 5.7783 16.5857 -3.9113 H 50 H 7.6889 15.3327 -3.9146 H 51 H 6.3211 13.2155 -3.8671 H 52 H 7.8799 13.0321 -4.7129 H 53 H 6.3543 13.1656 -5.6548 H 54 H 7.4761 15.2088 -6.9462 H 55 H 8.9384 15.0516 -5.9327 H 56 H 8.0581 16.5981 -5.9964 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 30 1 33 29 31 1 34 3 32 1 35 4 33 1 36 6 34 1 37 9 35 1 38 16 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 24 45 1 48 24 46 1 49 27 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 30 51 1 54 30 52 1 55 30 53 1 56 31 54 1 57 31 55 1 58 31 56 1 @PROPERTY_DATA Total_Score | 7.1409 Crash | -2.9376 Polar | 4.3924 FragIndex | 1 FragRMSD | 0.745 @MOLECULE BindingDB_15274 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5506 13.6992 0.5915 C 2 O 1.3359 14.3106 1.3014 O 3 N 0.7762 13.5138 -0.7086 N 4 N -0.5234 13.2806 1.2407 N 5 C 1.7923 13.9176 -1.5476 C 6 C 2.9089 14.7176 -1.1867 C 7 C 1.6848 13.5142 -2.9049 C 8 C 3.9162 15.0528 -2.1161 C 9 C 2.6188 13.9599 -3.8598 C 10 C 3.7820 14.6725 -3.4878 C 11 Cl 5.1381 16.0779 -1.5076 Cl 12 N -1.6149 11.8942 -0.4040 N 13 N -3.8040 11.7380 1.1529 N 14 C -1.5850 12.5488 0.7898 C 15 C -3.8246 11.1079 -0.0511 C 16 C -2.7335 12.4465 1.6017 C 17 C -2.6770 11.1794 -0.8646 C 18 O -2.5908 10.5723 -2.0913 O 19 O 0.7263 12.6157 -3.2905 O 20 C 1.2683 11.3153 -3.6399 C 21 C -2.0005 10.9621 -4.5064 C 22 C -2.5776 11.5181 -3.1806 C 23 C 0.2837 10.1552 -3.3725 C 24 C -0.8699 9.9066 -4.3809 C 25 C -4.9035 10.5046 -0.4279 C 26 N -5.8686 9.9777 -0.7753 N 27 N 4.6471 14.8813 -4.5221 N 28 C 6.0776 14.8436 -4.5150 C 29 C 6.6738 16.0720 -5.1052 C 30 N 7.0426 18.4641 -5.1124 N 31 C 7.9375 18.3698 -6.1305 C 32 C 8.2585 17.1121 -6.6708 C 33 C 7.6245 15.9673 -6.1555 C 34 C 6.4139 17.3708 -4.6024 C 35 H 0.0765 13.0227 -1.1617 H 36 H -0.5884 13.5654 2.1639 H 37 H 3.0059 15.0624 -0.2293 H 38 H 2.4945 13.6774 -4.8287 H 39 H -2.7791 12.9036 2.5127 H 40 H 1.5696 11.3007 -4.6908 H 41 H 2.1575 11.0940 -3.0327 H 42 H -2.8174 10.5068 -5.0755 H 43 H -1.6322 11.8034 -5.1013 H 44 H -3.6143 11.8250 -3.3570 H 45 H -1.9943 12.4174 -2.9364 H 46 H 0.8757 9.2346 -3.3795 H 47 H -0.1093 10.2730 -2.3598 H 48 H -1.3388 8.9630 -4.0921 H 49 H -0.4319 9.7562 -5.3724 H 50 H 4.2133 14.9195 -5.4128 H 51 H 6.4997 14.6632 -3.5254 H 52 H 6.3422 13.9813 -5.1135 H 53 H 8.3791 19.2157 -6.4890 H 54 H 8.9486 17.0291 -7.4222 H 55 H 7.8800 15.0485 -6.5397 H 56 H 5.7522 17.5060 -3.8405 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 33 1 33 29 34 2 34 30 31 2 35 30 34 1 36 31 32 1 37 32 33 2 38 3 35 1 39 4 36 1 40 6 37 1 41 9 38 1 42 16 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 31 53 1 57 32 54 1 58 33 55 1 59 34 56 1 @PROPERTY_DATA Total_Score | 6.8022 Crash | -2.9888 Polar | 5.0631 FragIndex | 1 FragRMSD | 0.721 @MOLECULE BindingDB_15275 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.6443 13.7791 0.5339 C 2 O 1.4634 14.4008 1.2045 O 3 N 0.8269 13.5594 -0.7664 N 4 N -0.4274 13.3821 1.2193 N 5 C 1.8157 13.9221 -1.6508 C 6 C 2.9531 14.7155 -1.3450 C 7 C 1.6520 13.4710 -2.9846 C 8 C 3.9466 14.9867 -2.3198 C 9 C 2.5686 13.8477 -3.9742 C 10 C 3.7625 14.5229 -3.6689 C 11 Cl 5.2296 16.0066 -1.8256 Cl 12 N -1.5727 11.9897 -0.3830 N 13 N -3.7500 11.9221 1.1999 N 14 C -1.5091 12.6591 0.8039 C 15 C -3.8061 11.2782 0.0003 C 16 C -2.6467 12.5869 1.6308 C 17 C -2.6625 11.3086 -0.8187 C 18 O -2.6070 10.6583 -2.0329 O 19 O 0.6899 12.5517 -3.2994 O 20 C 1.2420 11.2287 -3.5591 C 21 C -1.9743 10.9334 -4.4510 C 22 C -2.5559 11.5616 -3.1562 C 23 C 0.2489 10.0841 -3.2578 C 24 C -0.9110 9.8281 -4.2564 C 25 C -4.9076 10.7002 -0.3740 C 26 N -5.8787 10.2078 -0.7373 N 27 N 4.6068 14.6973 -4.7403 N 28 C 6.0178 14.5891 -4.8015 C 29 C 6.7583 15.7701 -5.3115 C 30 C 8.8787 16.6694 -6.1354 C 31 N 8.2907 17.8705 -6.3553 N 32 C 6.9726 18.0814 -6.0779 C 33 C 6.1663 17.0401 -5.5468 C 34 C 8.1293 15.5996 -5.6094 C 35 H 0.1104 13.0579 -1.1770 H 36 H -0.4517 13.6617 2.1473 H 37 H 3.0775 15.0960 -0.4100 H 38 H 2.4224 13.5380 -4.9350 H 39 H -2.6600 13.0469 2.5455 H 40 H 1.5676 11.1637 -4.6011 H 41 H 2.1157 11.0428 -2.9149 H 42 H -2.7971 10.5006 -5.0206 H 43 H -1.5505 11.7304 -5.0617 H 44 H -3.5836 11.8764 -3.3574 H 45 H -1.9601 12.4556 -2.9333 H 46 H 0.8342 9.1606 -3.2368 H 47 H -0.1408 10.2307 -2.2494 H 48 H -1.4289 8.9258 -3.9121 H 49 H -0.4766 9.5880 -5.2330 H 50 H 4.1201 14.7371 -5.5984 H 51 H 6.4336 14.2950 -3.8262 H 52 H 6.2200 13.7633 -5.4590 H 53 H 9.8645 16.5497 -6.3503 H 54 H 6.5584 19.0069 -6.2630 H 55 H 5.1772 17.2122 -5.3534 H 56 H 8.5890 14.6958 -5.4532 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 33 1 33 29 34 2 34 30 31 2 35 30 34 1 36 31 32 1 37 32 33 2 38 3 35 1 39 4 36 1 40 6 37 1 41 9 38 1 42 16 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 30 53 1 57 32 54 1 58 33 55 1 59 34 56 1 @PROPERTY_DATA Total_Score | 6.5739 Crash | -2.8367 Polar | 4.2786 FragIndex | 1 FragRMSD | 0.735 @MOLECULE BindingDB_15276 57 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5154 13.8204 0.5706 C 2 O 1.2786 14.4701 1.2861 O 3 N 0.8004 13.5452 -0.7036 N 4 N -0.5690 13.4272 1.2035 N 5 C 1.8332 13.9165 -1.5223 C 6 C 2.9619 14.6844 -1.1285 C 7 C 1.7495 13.5047 -2.8736 C 8 C 3.9524 15.0824 -2.0440 C 9 C 2.6923 13.9797 -3.8000 C 10 C 3.7952 14.7790 -3.4238 C 11 Cl 5.3159 15.8672 -1.3898 Cl 12 N -1.5821 11.9690 -0.4004 N 13 N -3.8237 11.8385 1.0847 N 14 C -1.6120 12.6653 0.7635 C 15 C -3.7926 11.1640 -0.0905 C 16 C -2.7750 12.5671 1.5460 C 17 C -2.6153 11.2184 -0.8640 C 18 O -2.4675 10.5719 -2.0646 O 19 O 0.7699 12.6278 -3.2902 O 20 C 1.2642 11.3694 -3.8282 C 21 C -1.9627 10.8713 -4.4996 C 22 C -2.4919 11.4817 -3.1776 C 23 C 0.3839 10.1541 -3.4719 C 24 C -0.8299 9.8248 -4.3834 C 25 C -4.8486 10.5419 -0.5037 C 26 N -5.7980 10.0166 -0.8904 N 27 N 4.6029 15.1363 -4.4583 N 28 C 6.0101 15.3256 -4.4601 C 29 C 6.4632 16.2261 -5.5440 C 30 C 7.9871 16.7520 -7.3922 C 31 C 7.3535 17.9993 -7.5797 C 32 C 6.2916 18.3674 -6.7352 C 33 C 5.8535 17.4947 -5.7219 C 34 C 7.5509 15.8751 -6.3826 C 35 H 0.1252 13.0143 -1.1519 H 36 H -0.6657 13.7552 2.1114 H 37 H 3.0941 14.9576 -0.1618 H 38 H 2.5826 13.7203 -4.7855 H 39 H -2.8413 13.0495 2.4487 H 40 H 1.3669 11.4449 -4.9179 H 41 H 2.2591 11.1440 -3.4241 H 42 H -2.8033 10.3886 -5.0146 H 43 H -1.6250 11.6859 -5.1435 H 44 H -3.5248 11.8117 -3.3282 H 45 H -1.8817 12.3742 -2.9794 H 46 H 1.0341 9.2747 -3.5143 H 47 H 0.0578 10.2463 -2.4352 H 48 H -1.2670 8.8971 -4.0124 H 49 H -0.4541 9.6182 -5.3884 H 50 H 4.1603 15.2963 -5.3193 H 51 H 6.2996 15.7153 -3.4636 H 52 H 6.4970 14.3472 -4.5878 H 53 H 8.7630 16.4990 -7.9904 H 54 H 7.6679 18.6252 -8.3129 H 55 H 5.8329 19.2751 -6.8592 H 56 H 5.0861 17.7876 -5.1158 H 57 H 8.0256 14.9805 -6.2604 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 33 1 33 29 34 2 34 30 31 2 35 30 34 1 36 31 32 1 37 32 33 2 38 3 35 1 39 4 36 1 40 6 37 1 41 9 38 1 42 16 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 24 48 1 52 24 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 30 53 1 57 31 54 1 58 32 55 1 59 33 56 1 60 34 57 1 @PROPERTY_DATA Total_Score | 6.3122 Crash | -3.0978 Polar | 4.0468 FragIndex | 1 FragRMSD | 0.668 @MOLECULE BindingDB_15277 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5574 13.7426 0.5851 C 2 O 1.2894 14.4583 1.2562 O 3 N 0.8306 13.4328 -0.6866 N 4 N -0.5205 13.3614 1.2481 N 5 C 1.8311 13.8548 -1.5233 C 6 C 2.9852 14.5702 -1.1216 C 7 C 1.7050 13.5372 -2.9010 C 8 C 3.9330 15.0466 -2.0506 C 9 C 2.6113 14.0880 -3.8286 C 10 C 3.7201 14.8695 -3.4472 C 11 Cl 5.3095 15.7649 -1.3828 Cl 12 N -1.5863 11.9272 -0.3395 N 13 N -3.7852 11.7737 1.2042 N 14 C -1.5728 12.6033 0.8357 C 15 C -3.7894 11.1273 0.0081 C 16 C -2.7173 12.4913 1.6496 C 17 C -2.6360 11.1967 -0.7966 C 18 O -2.5164 10.5449 -1.9950 O 19 O 0.7334 12.6579 -3.3501 O 20 C 1.2298 11.4043 -3.8862 C 21 C -1.9937 10.7867 -4.4234 C 22 C -2.4687 11.4578 -3.1117 C 23 C 0.3979 10.1808 -3.4239 C 24 C -0.8273 9.7752 -4.2865 C 25 C -4.8604 10.5065 -0.3885 C 26 N -5.8003 9.9690 -0.7616 N 27 N 4.4642 15.3122 -4.4934 N 28 C 5.7342 15.9446 -4.5349 C 29 C 6.7986 14.9371 -4.5428 C 30 N 8.0420 13.2494 -5.2156 N 31 C 8.3942 13.5813 -3.9656 C 32 N 7.6422 14.6177 -3.5419 N 33 C 7.0588 14.0776 -5.5971 C 34 H 0.1670 12.8547 -1.1106 H 35 H -0.5962 13.7147 2.1522 H 36 H 3.1539 14.7175 -0.1287 H 37 H 2.4664 13.9128 -4.8281 H 38 H -2.7712 12.9568 2.5607 H 39 H 1.2335 11.4551 -4.9810 H 40 H 2.2625 11.2206 -3.5695 H 41 H -2.8466 10.2619 -4.8646 H 42 H -1.7023 11.5734 -5.1258 H 43 H -3.4811 11.8549 -3.2701 H 44 H -1.8054 12.3108 -2.9210 H 45 H 1.0638 9.3120 -3.4260 H 46 H 0.0924 10.3373 -2.3853 H 47 H -1.2332 8.8542 -3.8591 H 48 H -0.4754 9.5282 -5.2886 H 49 H 4.1075 15.0972 -5.3701 H 50 H 5.7884 16.5237 -5.4500 H 51 H 5.8769 16.6515 -3.7048 H 52 H 8.4119 12.5044 -5.7403 H 53 H 9.1114 13.1007 -3.4078 H 54 H 6.5704 14.0316 -6.4944 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 32 1 33 29 33 2 34 30 31 1 35 30 33 1 36 31 32 2 37 3 34 1 38 4 35 1 39 6 36 1 40 9 37 1 41 16 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 30 52 1 56 31 53 1 57 33 54 1 @PROPERTY_DATA Total_Score | 7.0153 Crash | -3.2650 Polar | 5.3635 FragIndex | 1 FragRMSD | 0.983 @MOLECULE BindingDB_15280 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.6087 13.7295 0.5967 C 2 O 1.4057 14.3531 1.2772 O 3 N 0.7911 13.5011 -0.7027 N 4 N -0.4635 13.3355 1.2731 N 5 C 1.7834 13.8785 -1.5797 C 6 C 2.9047 14.6820 -1.2667 C 7 C 1.6451 13.4382 -2.9179 C 8 C 3.8693 15.0428 -2.2331 C 9 C 2.5575 13.8745 -3.9094 C 10 C 3.7078 14.6254 -3.5846 C 11 Cl 5.0953 16.0896 -1.7029 Cl 12 N -1.6145 11.9631 -0.3308 N 13 N -3.7743 11.8548 1.2726 N 14 C -1.5451 12.6170 0.8570 C 15 C -3.8346 11.2290 0.0702 C 16 C -2.6757 12.5335 1.6975 C 17 C -2.7025 11.2729 -0.7703 C 18 O -2.6511 10.6418 -1.9847 O 19 O 0.6592 12.5309 -3.2545 O 20 C 1.1708 11.2289 -3.6309 C 21 C -2.0685 10.9214 -4.3962 C 22 C -2.6038 11.5617 -3.0928 C 23 C 0.2040 10.0699 -3.2899 C 24 C -0.9927 9.8125 -4.2449 C 25 C -4.9387 10.6562 -0.2990 C 26 N -5.9182 10.1587 -0.6435 N 27 N 4.5372 14.8291 -4.6423 N 28 C 5.9569 14.6128 -4.7253 C 29 C 6.6405 15.6669 -5.5107 C 30 S 7.4862 17.8957 -6.3894 S 31 C 8.1814 16.4931 -7.1061 C 32 C 7.6090 15.3735 -6.4969 C 33 C 6.4471 17.0464 -5.3113 C 34 H 0.0845 12.9942 -1.1222 H 35 H -0.4979 13.6306 2.1973 H 36 H 3.0383 15.0191 -0.3151 H 37 H 2.4126 13.5466 -4.8718 H 38 H -2.6864 12.9792 2.6169 H 39 H 1.3860 11.2185 -4.7014 H 40 H 2.1047 11.0091 -3.0998 H 41 H -2.9135 10.4905 -4.9444 H 42 H -1.6597 11.7159 -5.0299 H 43 H -3.6199 11.9234 -3.2647 H 44 H -1.9721 12.4331 -2.8794 H 45 H 0.7952 9.1482 -3.3013 H 46 H -0.1480 10.2051 -2.2687 H 47 H -1.5000 8.9078 -3.8927 H 48 H -0.5972 9.5859 -5.2397 H 49 H 4.0965 14.9102 -5.5117 H 50 H 6.4396 14.5002 -3.7595 H 51 H 6.0697 13.6503 -5.2309 H 52 H 8.8936 16.4799 -7.8396 H 53 H 7.8796 14.4180 -6.7507 H 54 H 5.8062 17.4803 -4.6438 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 32 1 33 29 33 2 34 30 31 1 35 30 33 1 36 31 32 2 37 3 34 1 38 4 35 1 39 6 36 1 40 9 37 1 41 16 38 1 42 20 39 1 43 20 40 1 44 21 41 1 45 21 42 1 46 22 43 1 47 22 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 24 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 31 52 1 56 32 53 1 57 33 54 1 @PROPERTY_DATA Total_Score | 6.0928 Crash | -3.0048 Polar | 4.2271 FragIndex | 1 FragRMSD | 0.718 @MOLECULE BindingDB_15287 56 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.6353 13.9589 0.5897 C 2 O 1.3695 14.4848 1.4088 O 3 N 0.9828 13.8049 -0.6913 N 4 N -0.5240 13.6007 1.1238 N 5 C 2.1384 14.1536 -1.3788 C 6 C 3.2616 14.8038 -0.8206 C 7 C 2.1876 13.9064 -2.7670 C 8 C 4.3968 15.1746 -1.5817 C 9 C 3.3393 14.2456 -3.5127 C 10 C 4.5279 14.8289 -2.9710 C 11 Cl 5.4425 16.1616 -0.6729 Cl 12 N -1.4744 12.0845 -0.4730 N 13 N -3.8528 12.2326 0.7942 N 14 C -1.5723 12.9138 0.5980 C 15 C -3.7531 11.4217 -0.2892 C 16 C -2.8121 12.9661 1.2643 C 17 C -2.5095 11.3405 -0.9510 C 18 O -2.2662 10.4721 -1.9781 O 19 O 1.0396 13.5516 -3.4351 O 20 C 1.0034 12.3151 -4.1734 C 21 C -1.4972 10.2061 -4.2763 C 22 C -2.3114 11.0708 -3.2837 C 23 C 0.8011 11.0864 -3.2522 C 24 C -0.0194 9.9171 -3.8680 C 25 C -4.8032 10.7610 -0.6747 C 26 N -5.7377 10.1917 -1.0237 N 27 N 5.6586 15.0263 -3.7879 N 28 C 6.8473 15.7871 -3.3936 C 29 C 5.7871 14.4261 -5.1239 C 30 C 7.8616 14.9534 -2.5777 C 31 C 5.6050 15.4739 -6.2430 C 32 H 0.3023 13.3879 -1.2401 H 33 H -0.6436 13.8634 2.0542 H 34 H 3.2455 15.0630 0.1635 H 35 H 3.2523 14.0837 -4.5099 H 36 H -2.9388 13.5451 2.0943 H 37 H 0.1584 12.4133 -4.8567 H 38 H 1.8927 12.1700 -4.7942 H 39 H -2.0069 9.2452 -4.3900 H 40 H -1.5133 10.6923 -5.2557 H 41 H -3.3519 11.1237 -3.6156 H 42 H -1.9015 12.0856 -3.2949 H 43 H 1.7878 10.7168 -2.9691 H 44 H 0.3173 11.3996 -2.3295 H 45 H -0.0317 9.1038 -3.1354 H 46 H 0.5134 9.5425 -4.7468 H 47 H 7.4071 16.1683 -4.2514 H 48 H 6.5838 16.6995 -2.8737 H 49 H 6.7651 13.9668 -5.2971 H 50 H 5.1033 13.5876 -5.2602 H 51 H 7.4055 14.5291 -1.6863 H 52 H 8.6983 15.5854 -2.2702 H 53 H 8.2482 14.1396 -3.1966 H 54 H 4.6233 15.9307 -6.1844 H 55 H 5.7071 15.0018 -7.2194 H 56 H 6.3619 16.2578 -6.1511 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 3 32 1 35 4 33 1 36 6 34 1 37 9 35 1 38 16 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 24 45 1 48 24 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 30 51 1 54 30 52 1 55 30 53 1 56 31 54 1 57 31 55 1 58 31 56 1 @PROPERTY_DATA Total_Score | 6.6148 Crash | -1.6093 Polar | 3.2012 FragIndex | 1 FragRMSD | 0.657 @MOLECULE BindingDB_15288 58 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.5735 13.8880 0.6078 C 2 O 1.3114 14.4939 1.3726 O 3 N 0.9046 13.6589 -0.6622 N 4 N -0.5597 13.4907 1.1673 N 5 C 2.0003 14.0148 -1.4124 C 6 C 3.1052 14.7902 -0.9710 C 7 C 2.0236 13.5606 -2.7583 C 8 C 4.1943 15.0974 -1.8149 C 9 C 3.0758 13.9319 -3.6262 C 10 C 4.1860 14.6839 -3.1706 C 11 Cl 5.4553 16.0467 -1.1838 Cl 12 N -1.5394 12.1262 -0.5487 N 13 N -3.8106 11.8950 0.8694 N 14 C -1.5961 12.7607 0.6492 C 15 C -3.7421 11.2805 -0.3437 C 16 C -2.7859 12.6198 1.3898 C 17 C -2.5547 11.4012 -1.0932 C 18 O -2.3663 10.7866 -2.3070 O 19 O 1.0803 12.6501 -3.1989 O 20 C 1.6359 11.3348 -3.4700 C 21 C -1.4887 11.0497 -4.6375 C 22 C -2.1739 11.6986 -3.4061 C 23 C 0.6219 10.1901 -3.2543 C 24 C -0.4441 9.9355 -4.3548 C 25 C -4.7790 10.6271 -0.7780 C 26 N -5.7018 10.0656 -1.1714 N 27 N 5.2414 14.9029 -4.0123 N 28 C 5.0509 15.6663 -5.2287 C 29 C 6.4578 14.1290 -3.8160 C 30 C 5.8076 17.0226 -5.2524 C 31 C 6.6271 12.9676 -4.8337 C 32 O 7.2184 11.8178 -4.2135 O 33 O 6.5940 17.2592 -4.0805 O 34 H 0.2430 13.1737 -1.1686 H 35 H -0.6874 13.7714 2.0904 H 36 H 3.1300 15.1531 -0.0207 H 37 H 3.0566 13.5959 -4.5968 H 38 H -2.8962 13.0598 2.3029 H 39 H 2.0093 11.2993 -4.5005 H 40 H 2.4758 11.1177 -2.7951 H 41 H -2.2645 10.6144 -5.2745 H 42 H -1.0051 11.8373 -5.2259 H 43 H -3.1553 12.0665 -3.7116 H 44 H -1.5639 12.5600 -3.1175 H 45 H 1.1973 9.2638 -3.1859 H 46 H 0.1364 10.3302 -2.2873 H 47 H -0.9987 9.0340 -4.0666 H 48 H 0.0745 9.7000 -5.2900 H 49 H 5.3518 15.0908 -6.0987 H 50 H 3.9937 15.8893 -5.3690 H 51 H 7.3305 14.7834 -3.8817 H 52 H 6.4865 13.6837 -2.8149 H 53 H 6.4796 17.0624 -6.1238 H 54 H 5.0869 17.8550 -5.3433 H 55 H 5.6531 12.6626 -5.2277 H 56 H 7.2591 13.3058 -5.6659 H 57 H 7.7509 11.4129 -4.9346 H 58 H 5.9449 17.4279 -3.3496 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 33 1 35 31 32 1 36 3 34 1 37 4 35 1 38 6 36 1 39 9 37 1 40 16 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 24 47 1 50 24 48 1 51 28 49 1 52 28 50 1 53 29 51 1 54 29 52 1 55 30 53 1 56 30 54 1 57 31 55 1 58 31 56 1 59 32 57 1 60 33 58 1 @PROPERTY_DATA Total_Score | 7.2183 Crash | -4.0343 Polar | 5.8734 FragIndex | 1 FragRMSD | 0.632 @MOLECULE BindingDB_50224903 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 3.9871 15.1697 -2.1512 C 2 C 3.9057 14.6304 -3.4579 C 3 C 2.8146 13.8150 -3.8043 C 4 C 1.7768 13.5248 -2.8819 C 5 C 1.8571 14.0694 -1.5670 C 6 C 2.9618 14.8925 -1.2267 C 7 N 0.8162 13.7779 -0.7134 N 8 C 0.6099 13.9908 0.5855 C 9 N -0.4836 13.5995 1.2371 N 10 O 1.4367 14.5501 1.2914 O 11 C -1.5497 12.8865 0.7898 C 12 N -1.6395 12.4235 -0.4817 N 13 C -2.6645 11.6885 -0.9757 C 14 C -3.7482 11.4199 -0.1134 C 15 N -3.6801 11.8726 1.1682 N 16 C -2.6233 12.5805 1.6517 C 17 C -4.8040 10.7777 -0.5174 C 18 N -5.7348 10.2203 -0.8937 N 19 O -2.6274 11.3102 -2.2902 O 20 O 0.6606 12.7545 -3.2045 O 21 C 0.3834 12.3616 -4.5704 C 22 C -1.5438 10.4144 -2.6199 C 23 C -1.0410 11.7861 -4.7834 C 24 C -1.3379 10.3941 -4.1515 C 25 Cl 5.2668 16.1889 -1.6778 Cl 26 N 4.7930 14.9521 -4.4455 N 27 C 6.1185 14.8786 -4.3769 C 28 C 6.9428 15.4833 -5.3409 C 29 O 6.6096 14.3289 -3.3921 O 30 C 6.5390 16.6461 -6.0607 C 31 C 7.4173 17.2567 -6.9755 C 32 N 8.6585 16.7374 -7.1644 N 33 C 9.0974 15.6318 -6.5076 C 34 C 8.2547 14.9837 -5.5873 C 35 H 2.7837 13.4328 -4.7527 H 36 H 3.0231 15.3365 -0.3092 H 37 H 0.0955 13.3158 -1.1536 H 38 H -0.5173 13.8450 2.1767 H 39 H -2.6231 12.8863 2.6274 H 40 H 0.4635 13.2443 -5.2144 H 41 H 1.1225 11.6219 -4.8950 H 42 H -0.5983 10.7015 -2.1530 H 43 H -1.7970 9.4069 -2.2786 H 44 H -1.7695 12.5229 -4.4310 H 45 H -1.1933 11.6877 -5.8646 H 46 H -0.5265 9.7040 -4.3971 H 47 H -2.2498 9.9985 -4.6062 H 48 H 4.4022 15.2741 -5.2722 H 49 H 5.6138 17.0685 -5.9337 H 50 H 7.1305 18.0942 -7.4908 H 51 H 10.0459 15.2811 -6.6780 H 52 H 8.6200 14.1581 -5.0968 H @BOND 1 1 2 2 2 1 6 1 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 2 7 4 5 1 8 4 20 1 9 5 6 2 10 5 7 1 11 7 8 1 12 8 9 1 13 8 10 2 14 9 11 1 15 11 12 2 16 11 16 1 17 12 13 1 18 13 14 2 19 13 19 1 20 14 15 1 21 14 17 1 22 15 16 2 23 17 18 3 24 19 22 1 25 20 21 1 26 21 23 1 27 22 24 1 28 23 24 1 29 26 27 am 30 27 28 1 31 27 29 2 32 28 30 2 33 28 34 1 34 30 31 1 35 31 32 2 36 32 33 1 37 33 34 2 38 3 35 1 39 6 36 1 40 7 37 1 41 9 38 1 42 16 39 1 43 21 40 1 44 21 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 51 26 48 1 52 30 49 1 53 31 50 1 54 33 51 1 55 34 52 1 @PROPERTY_DATA Total_Score | 7.3612 Crash | -1.0046 Polar | 3.5436 FragIndex | 1 FragRMSD | 0.723 @MOLECULE BindingDB_50224908 47 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 4.1512 15.3485 -2.0138 C 2 C 4.1962 14.7128 -3.2763 C 3 C 3.2010 13.7774 -3.6249 C 4 C 2.1088 13.5191 -2.7697 C 5 C 2.0657 14.1269 -1.4774 C 6 C 3.1063 15.0412 -1.1268 C 7 N 1.0084 13.8122 -0.6722 N 8 C 0.7475 14.0271 0.6180 C 9 N -0.3596 13.6460 1.2472 N 10 O 1.5455 14.6133 1.3412 O 11 C -1.4125 12.9290 0.7803 C 12 N -1.4874 12.4565 -0.4863 N 13 C -2.5108 11.7253 -0.9893 C 14 C -3.6183 11.4851 -0.1457 C 15 N -3.5571 11.9341 1.1330 N 16 C -2.4964 12.6359 1.6311 C 17 C -4.6868 10.8795 -0.5561 C 18 N -5.6325 10.3294 -0.9294 N 19 O -2.4598 11.3401 -2.3054 O 20 O 1.0664 12.6676 -3.1007 O 21 C 0.6917 12.5395 -4.5013 C 22 C -1.3353 10.5039 -2.6529 C 23 C -0.7555 12.0264 -4.6975 C 24 C -1.0604 10.5894 -4.1758 C 25 Cl 5.3729 16.4429 -1.5424 Cl 26 N 5.0681 15.0797 -4.2455 N 27 C 6.3518 14.5140 -4.3813 C 28 C 6.4492 12.9708 -4.5991 C 29 H 3.2298 13.3390 -4.5509 H 30 H 3.1229 15.5150 -0.2274 H 31 H 0.3147 13.3330 -1.1415 H 32 H -0.4170 13.9039 2.1748 H 33 H -2.5048 12.9400 2.6087 H 34 H 0.7446 13.5196 -4.9931 H 35 H 1.3856 11.8605 -5.0078 H 36 H -0.4153 10.7794 -2.1328 H 37 H -1.5667 9.4680 -2.3864 H 38 H -1.4524 12.7409 -4.2436 H 39 H -0.9528 12.0248 -5.7751 H 40 H -0.2241 9.9258 -4.4280 H 41 H -1.9462 10.2073 -4.6918 H 42 H 5.0617 16.0512 -4.4622 H 43 H 6.8524 15.0185 -5.2120 H 44 H 6.8912 14.7555 -3.4629 H 45 H 6.1055 12.4332 -3.7072 H 46 H 7.4995 12.6976 -4.7711 H 47 H 5.8614 12.6601 -5.4568 H @BOND 1 1 2 2 2 1 6 1 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 2 7 4 5 1 8 4 20 1 9 5 6 2 10 5 7 1 11 7 8 1 12 8 9 1 13 8 10 2 14 9 11 1 15 11 12 2 16 11 16 1 17 12 13 1 18 13 14 2 19 13 19 1 20 14 15 1 21 14 17 1 22 15 16 2 23 17 18 3 24 19 22 1 25 20 21 1 26 21 23 1 27 22 24 1 28 23 24 1 29 26 27 1 30 27 28 1 31 3 29 1 32 6 30 1 33 7 31 1 34 9 32 1 35 16 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 26 42 1 45 27 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @PROPERTY_DATA Total_Score | 8.4651 Crash | -0.5249 Polar | 2.9046 FragIndex | 1 FragRMSD | 0.875