@MOLECULE BindingDB_5530 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9754 44.7112 51.3498 C 2 C 7.5728 43.1061 49.6608 C 3 N 8.8382 43.6194 49.5931 N 4 N 6.6913 43.6590 50.5345 N 5 C 8.2780 45.2212 51.2935 C 6 C 9.1877 44.6523 50.4070 C 7 C 10.1630 46.2190 51.5468 C 8 N 8.8926 46.1859 51.9915 N 9 N 10.3436 45.3017 50.5803 N 10 O 6.0665 45.1965 52.2491 O 11 N 7.2230 42.0748 48.8556 N 12 C 4.7082 45.2731 51.7683 C 13 C 3.7344 45.6317 52.9225 C 14 C 1.2823 45.0988 54.6112 C 15 C 1.2720 46.1623 53.4850 C 16 C 2.2907 45.8289 52.3667 C 17 C 3.7291 44.5552 54.0531 C 18 C 2.7111 44.8939 55.1742 C 19 C 6.0357 41.3828 48.7978 C 20 C 4.1041 40.1860 49.7525 C 21 C 3.5644 40.0124 48.4672 C 22 C 4.2743 40.4694 47.3446 C 23 C 5.5012 41.1426 47.5117 C 24 C 5.3319 40.8583 49.9147 C 25 H 10.8860 46.8403 51.9124 H 26 H 11.1765 45.1191 50.1174 H 27 H 7.8859 41.8260 48.1932 H 28 H 4.6508 46.0403 50.9882 H 29 H 4.3781 44.3208 51.3397 H 30 H 4.0714 46.5798 53.3553 H 31 H 0.6162 45.4207 55.4166 H 32 H 0.9050 44.1491 54.2204 H 33 H 0.2695 46.2247 53.0527 H 34 H 1.5173 47.1379 53.9108 H 35 H 2.2916 46.6425 51.6365 H 36 H 1.9622 44.9202 51.8523 H 37 H 3.4849 43.5746 53.6333 H 38 H 4.7222 44.4845 54.5039 H 39 H 3.0296 45.8053 55.6892 H 40 H 2.6959 44.0835 55.9084 H 41 H 3.6004 39.8266 50.5684 H 42 H 2.6573 39.5503 48.3538 H 43 H 3.8933 40.3212 46.4063 H 44 H 5.9960 41.4724 46.6796 H 45 H 5.7037 40.9399 50.8607 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 7 25 1 29 9 26 1 30 11 27 1 31 12 28 1 32 12 29 1 33 13 30 1 34 14 31 1 35 14 32 1 36 15 33 1 37 15 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 20 41 1 45 21 42 1 46 22 43 1 47 23 44 1 48 24 45 1 @PROPERTY_DATA Total_Score | 8.5237 Crash | -0.4486 Polar | 2.8732 FragIndex | 1 FragRMSD | 0.121 @MOLECULE BindingDB_5533 45 48 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.0290 44.7824 51.4014 C 2 C 7.5831 43.2036 49.6774 C 3 N 8.8605 43.6761 49.6346 N 4 N 6.7021 43.7627 50.5585 N 5 C 8.3479 45.2539 51.3591 C 6 C 9.2415 44.6757 50.4644 C 7 C 10.2484 46.2338 51.5874 C 8 N 8.9823 46.2194 52.0452 N 9 N 10.4106 45.3017 50.6322 N 10 O 6.1625 45.3370 52.2984 O 11 N 7.2404 42.2136 48.8222 N 12 C 4.8887 45.7804 51.7972 C 13 C 3.7310 44.7816 52.1052 C 14 C 2.0510 45.8014 54.4170 C 15 C 3.4483 45.1676 54.6492 C 16 C 3.7796 44.1444 53.5317 C 17 C 2.3371 45.4463 51.8704 C 18 C 1.9182 46.4284 53.0029 C 19 C 6.0372 41.5701 48.7706 C 20 C 4.2108 40.3194 49.8208 C 21 C 3.5674 40.2102 48.5737 C 22 C 4.1607 40.7642 47.4244 C 23 C 5.4004 41.4227 47.5179 C 24 C 5.4389 40.9988 49.9168 C 25 Br 3.2936 40.6326 45.7847 Br 26 H 10.9806 46.8603 51.9200 H 27 H 11.2301 45.1198 50.1495 H 28 H 7.9001 41.9632 48.1520 H 29 H 4.6927 46.7316 52.2889 H 30 H 4.9117 45.9834 50.7207 H 31 H 3.8322 43.9603 51.3873 H 32 H 1.2841 45.0322 54.5405 H 33 H 1.8764 46.5734 55.1723 H 34 H 4.2103 45.9528 54.6789 H 35 H 3.4623 44.6632 55.6204 H 36 H 3.0506 43.3271 53.5838 H 37 H 4.7624 43.7084 53.7227 H 38 H 2.3428 45.9879 50.9223 H 39 H 1.5784 44.6654 51.7857 H 40 H 0.8813 46.7363 52.8455 H 41 H 2.5318 47.3342 52.9600 H 42 H 3.7897 39.9023 50.6527 H 43 H 2.6698 39.7195 48.5079 H 44 H 5.8234 41.8188 46.6771 H 45 H 5.9052 41.0560 50.8240 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 22 25 1 29 7 26 1 30 9 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 14 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 20 42 1 46 21 43 1 47 23 44 1 48 24 45 1 @PROPERTY_DATA Total_Score | 8.7301 Crash | -0.6148 Polar | 2.8711 FragIndex | 1 FragRMSD | 0.529 @MOLECULE BindingDB_5538 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9915 44.7137 51.4543 C 2 C 7.5559 43.2047 49.6692 C 3 N 8.8183 43.7221 49.6078 N 4 N 6.6786 43.7087 50.5888 N 5 C 8.2923 45.2375 51.3947 C 6 C 9.1819 44.7145 50.4610 C 7 C 10.1574 46.2832 51.6010 C 8 N 8.9070 46.2041 52.0918 N 9 N 10.3335 45.3834 50.6148 N 10 O 6.1274 45.1824 52.4089 O 11 N 7.2212 42.2182 48.7989 N 12 C 4.8670 45.7078 51.9495 C 13 C 3.6796 44.7456 52.2461 C 14 C 1.9824 45.7679 54.5452 C 15 C 3.3668 45.1139 54.7918 C 16 C 3.7042 44.0991 53.6681 C 17 C 2.3010 45.4374 52.0024 C 18 C 1.8904 46.4186 53.1405 C 19 C 6.0472 41.5204 48.7630 C 20 C 4.1594 40.3871 49.8467 C 21 C 3.5899 40.1135 48.5854 C 22 C 4.2783 40.4822 47.4072 C 23 C 5.5052 41.1741 47.5065 C 24 C 5.3819 41.0772 49.9319 C 25 C 2.9994 38.4965 46.0147 C 26 S 3.5921 40.1898 45.8249 S 27 H 10.8728 46.9393 51.9219 H 28 H 11.1461 45.2524 50.1073 H 29 H 7.8696 42.0125 48.1043 H 30 H 4.7109 46.6517 52.4756 H 31 H 4.8834 45.9489 50.8813 H 32 H 3.7714 43.9235 51.5254 H 33 H 1.2007 45.0093 54.6406 H 34 H 1.8048 46.5286 55.3108 H 35 H 4.1394 45.8874 54.8396 H 36 H 3.3584 44.5979 55.7577 H 37 H 2.9651 43.2880 53.7030 H 38 H 4.6796 43.6518 53.8633 H 39 H 2.3236 45.9819 51.0550 H 40 H 1.5318 44.6666 51.9123 H 41 H 0.8643 46.7533 52.9642 H 42 H 2.5273 47.3059 53.1182 H 43 H 3.6762 40.0869 50.6984 H 44 H 2.6822 39.6423 48.5435 H 45 H 5.9889 41.4680 46.6507 H 46 H 5.7928 41.2425 50.8563 H 47 H 3.8185 37.8282 46.2940 H 48 H 2.5749 38.1715 45.0560 H 49 H 2.2151 38.4619 46.7756 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 22 26 1 29 25 26 1 30 7 27 1 31 9 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 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 18 41 1 45 18 42 1 46 20 43 1 47 21 44 1 48 23 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 @PROPERTY_DATA Total_Score | 8.6415 Crash | -0.7312 Polar | 2.7851 FragIndex | 1 FragRMSD | 0.464 @MOLECULE BindingDB_5541 46 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.0192 44.7695 51.4388 C 2 C 7.5352 43.2214 49.6821 C 3 N 8.8246 43.6709 49.6399 N 4 N 6.6608 43.7756 50.5770 N 5 C 8.3470 45.2112 51.4077 C 6 C 9.2263 44.6436 50.4947 C 7 C 10.2463 46.1850 51.6251 C 8 N 8.9872 46.1649 52.0993 N 9 N 10.3990 45.2639 50.6573 N 10 O 6.1734 45.3625 52.3288 O 11 N 7.1638 42.2708 48.7961 N 12 C 4.8763 45.7834 51.8680 C 13 C 3.7592 44.7502 52.2159 C 14 C 2.0457 45.7023 54.5376 C 15 C 3.4695 45.1351 54.7659 C 16 C 3.8715 44.1372 53.6496 C 17 C 2.3285 45.3402 52.0074 C 18 C 1.8833 46.3239 53.1265 C 19 C 5.9528 41.6537 48.7303 C 20 C 4.1175 40.4102 49.7675 C 21 C 3.4640 40.3303 48.5232 C 22 C 4.0608 40.8971 47.3816 C 23 C 5.3079 41.5430 47.4799 C 24 C 5.3570 41.0652 49.8676 C 25 O 2.2609 39.7182 48.4163 O 26 H 10.9780 46.8156 51.9546 H 27 H 11.2105 45.0942 50.1578 H 28 H 7.8105 42.0306 48.1147 H 29 H 4.6858 46.7230 52.3871 H 30 H 4.8639 46.0064 50.7920 H 31 H 3.8739 43.9223 51.5082 H 32 H 1.3150 44.8990 54.6636 H 33 H 1.8366 46.4641 55.2919 H 34 H 4.1891 45.9568 54.7986 H 35 H 3.5035 44.6249 55.7327 H 36 H 3.2143 43.2642 53.7122 H 37 H 4.8875 43.7822 53.8363 H 38 H 2.2780 45.8478 51.0413 H 39 H 1.6109 44.5163 51.9762 H 40 H 0.8340 46.5914 52.9755 H 41 H 2.4653 47.2467 53.0652 H 42 H 3.6934 39.9946 50.6006 H 43 H 3.5875 40.8401 46.4760 H 44 H 5.7353 41.9426 46.6393 H 45 H 5.8384 41.0872 50.7698 H 46 H 2.4351 38.7769 48.6251 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 25 1 28 22 23 2 29 7 26 1 30 9 27 1 31 11 28 1 32 12 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 14 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 20 42 1 46 22 43 1 47 23 44 1 48 24 45 1 49 25 46 1 @PROPERTY_DATA Total_Score | 9.2516 Crash | -0.4277 Polar | 3.9859 FragIndex | 1 FragRMSD | 0.515 @MOLECULE BindingDB_5542 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9805 44.7671 51.4602 C 2 C 7.4914 43.2220 49.6989 C 3 N 8.7713 43.6905 49.6349 N 4 N 6.6294 43.7626 50.6089 N 5 C 8.3037 45.2368 51.3984 C 6 C 9.1779 44.6730 50.4747 C 7 C 10.2192 46.1949 51.6136 C 8 N 8.9593 46.1802 52.0926 N 9 N 10.3537 45.2854 50.6305 N 10 O 6.1379 45.3019 52.3964 O 11 N 7.1213 42.2577 48.8293 N 12 C 4.8567 45.7914 51.9572 C 13 C 3.7093 44.7442 52.1382 C 14 C 1.8434 45.5476 54.4007 C 15 C 3.2493 44.9573 54.6829 C 16 C 3.7104 44.0305 53.5267 C 17 C 2.3020 45.3680 51.8673 C 18 C 1.7761 46.2620 53.0246 C 19 C 5.9070 41.6598 48.7447 C 20 C 4.1166 40.3258 49.7469 C 21 C 3.4025 40.3412 48.5348 C 22 C 3.9553 40.9970 47.4131 C 23 C 5.2083 41.6512 47.5199 C 24 C 5.3538 40.9851 49.8579 C 25 O 2.1648 39.7552 48.5221 O 26 C 1.8257 39.0578 47.3204 C 27 H 10.9671 46.7966 51.9603 H 28 H 11.1679 45.1066 50.1342 H 29 H 7.7715 42.0082 48.1467 H 30 H 4.6449 46.6588 52.5785 H 31 H 4.8788 46.1343 50.9211 H 32 H 3.8725 43.9684 51.3820 H 33 H 1.1063 44.7398 54.4245 H 34 H 1.5884 46.2590 55.1874 H 35 H 3.9714 45.7694 54.8117 H 36 H 3.2217 44.3865 55.6164 H 37 H 3.0287 43.1695 53.4862 H 38 H 4.7053 43.6358 53.7536 H 39 H 2.3345 45.9594 50.9472 H 40 H 1.5805 44.5588 51.7018 H 41 H 0.7384 46.5410 52.8233 H 42 H 2.3590 47.1870 53.0703 H 43 H 3.7259 39.8418 50.5596 H 44 H 3.4427 41.0125 46.5276 H 45 H 5.5910 42.1450 46.7099 H 46 H 5.8569 40.9538 50.7492 H 47 H 1.6204 39.7738 46.5260 H 48 H 0.9228 38.4644 47.4979 H 49 H 2.6194 38.3776 47.0062 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 25 1 28 22 23 2 29 25 26 1 30 7 27 1 31 9 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 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 18 41 1 45 18 42 1 46 20 43 1 47 22 44 1 48 23 45 1 49 24 46 1 50 26 47 1 51 26 48 1 52 26 49 1 @PROPERTY_DATA Total_Score | 8.5575 Crash | -0.6325 Polar | 2.8694 FragIndex | 1 FragRMSD | 0.525 @MOLECULE BindingDB_5544 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.5239 44.2400 52.5494 C 2 C 4.0999 42.3708 52.0705 C 3 N 3.4711 42.5069 53.2825 N 4 N 5.1158 43.2284 51.7297 N 5 C 4.8988 44.3763 53.8087 C 6 C 3.8672 43.4924 54.1410 C 7 C 4.1666 44.9228 55.7559 C 8 N 5.0984 45.2423 54.8252 N 9 N 3.4399 43.8601 55.3620 N 10 O 6.5861 45.0192 52.2160 O 11 N 3.6727 41.3632 51.2729 N 12 C 6.3364 46.4375 52.1728 C 13 C 7.6840 47.1731 52.4458 C 14 C 10.3925 47.2469 53.7242 C 15 C 9.2335 48.0882 54.3075 C 16 C 7.8703 47.4261 53.9753 C 17 C 8.8940 46.4137 51.8221 C 18 C 10.2444 47.0808 52.1845 C 19 C 3.9803 41.0014 49.9904 C 20 C 5.0221 41.1849 47.7691 C 21 C 4.1473 40.2059 47.2552 C 22 C 3.2217 39.5944 48.1173 C 23 C 3.1532 39.9786 49.4694 C 24 C 4.9487 41.5702 49.1251 C 25 N 4.3374 38.0751 45.4370 N 26 S 4.1237 39.7383 45.5767 S 27 O 2.6453 40.0316 45.0629 O 28 O 5.1719 40.5423 44.6866 O 29 H 4.0456 45.4253 56.6421 H 30 H 2.7228 43.4369 55.8483 H 31 H 2.9915 40.8221 51.6916 H 32 H 5.9604 46.6717 51.1596 H 33 H 5.5984 46.7733 52.9197 H 34 H 7.6215 48.1550 51.9678 H 35 H 11.3451 47.7245 53.9635 H 36 H 10.3813 46.2632 54.2015 H 37 H 9.3420 48.1658 55.3982 H 38 H 9.2593 49.1048 53.8977 H 39 H 7.0717 48.0693 54.3524 H 40 H 7.8135 46.4784 54.5183 H 41 H 8.9273 45.3818 52.1844 H 42 H 8.7882 46.3963 50.7312 H 43 H 10.2918 48.0603 51.6953 H 44 H 11.0591 46.4624 51.7997 H 45 H 5.7104 41.6287 47.1552 H 46 H 2.5763 38.8695 47.7862 H 47 H 2.4464 39.5306 50.0686 H 48 H 5.5917 42.2910 49.4457 H 49 H 4.0608 37.6085 44.6182 H 50 H 4.9796 37.6408 46.0361 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 26 1 28 22 23 2 29 25 26 am 30 26 27 2 31 26 28 2 32 7 29 1 33 9 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 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 20 45 1 49 22 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 25 50 1 @PROPERTY_DATA Total_Score | 5.6347 Crash | -2.2108 Polar | 2.4097 FragIndex | 1 FragRMSD | 0.739 @MOLECULE BindingDB_5545 53 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.8682 44.1692 52.4171 C 2 C 4.2444 42.4607 51.9683 C 3 N 3.6073 42.7501 53.1353 N 4 N 5.3549 43.1787 51.6364 N 5 C 5.2211 44.4528 53.6328 C 6 C 4.0849 43.7184 53.9589 C 7 C 4.4875 45.1422 55.5387 C 8 N 5.4681 45.3177 54.6289 N 9 N 3.6456 44.1746 55.1354 N 10 O 7.0444 44.7372 52.0429 O 11 N 3.7120 41.4859 51.1983 N 12 C 7.0239 46.1613 51.7948 C 13 C 8.4697 46.7011 51.5372 C 14 C 9.7540 47.4426 54.1816 C 15 C 8.7315 48.3911 53.5029 C 16 C 8.6598 48.1949 51.9621 C 17 C 9.6014 45.8503 52.1959 C 18 C 9.5666 45.9701 53.7386 C 19 C 3.9940 41.0697 49.9283 C 20 C 5.0800 41.1299 47.7278 C 21 C 4.1439 40.1987 47.2347 C 22 C 3.1773 39.6601 48.1036 C 23 C 3.1129 40.0883 49.4371 C 24 C 5.0047 41.5587 49.0674 C 25 S 4.1372 39.7115 45.5617 S 26 O 2.7181 40.1657 44.9834 O 27 O 5.2548 40.4235 44.6768 O 28 N 4.2991 38.0404 45.4535 N 29 C 3.3281 37.2039 44.8438 C 30 H 4.3950 45.6621 56.4135 H 31 H 2.8642 43.8565 55.6105 H 32 H 2.9545 41.0460 51.6168 H 33 H 6.3915 46.3564 50.9171 H 34 H 6.5703 46.6808 52.6464 H 35 H 8.6269 46.6386 50.4516 H 36 H 10.7684 47.7624 53.9346 H 37 H 9.6402 47.5062 55.2679 H 38 H 7.7454 48.2289 53.9414 H 39 H 9.0096 49.4256 53.7140 H 40 H 9.5851 48.5603 51.5185 H 41 H 7.8477 48.8030 51.5607 H 42 H 9.5231 44.8032 51.9010 H 43 H 10.5746 46.2055 51.8304 H 44 H 10.3574 45.3545 54.1689 H 45 H 8.6114 45.5893 54.1179 H 46 H 5.8016 41.5099 47.1104 H 47 H 2.5075 38.9691 47.7693 H 48 H 2.3888 39.6929 50.0338 H 49 H 5.6864 42.2520 49.3754 H 50 H 4.9845 37.6144 46.0023 H 51 H 2.3718 37.2913 45.3643 H 52 H 3.6753 36.1640 44.8944 H 53 H 3.2019 37.4825 43.7908 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 25 1 28 22 23 2 29 25 26 2 30 25 27 2 31 25 28 1 32 28 29 1 33 7 30 1 34 9 31 1 35 11 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 14 36 1 40 14 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 20 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @PROPERTY_DATA Total_Score | 6.4402 Crash | -2.2815 Polar | 2.2774 FragIndex | 1 FragRMSD | 0.734 @MOLECULE BindingDB_5546 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.0189 44.8897 51.5958 C 2 C 7.4082 43.2337 49.9051 C 3 N 8.7005 43.6554 49.7637 N 4 N 6.5939 43.8567 50.8130 N 5 C 8.3485 45.3109 51.4575 C 6 C 9.1662 44.6829 50.5238 C 7 C 10.2899 46.2172 51.5536 C 8 N 9.0592 46.2569 52.0926 N 9 N 10.3613 45.2748 50.6019 N 10 O 6.2568 45.4650 52.5788 O 11 N 7.0213 42.1969 49.1167 N 12 C 4.9736 46.0080 52.2280 C 13 C 3.8112 44.9686 52.3113 C 14 C 1.7800 45.5952 54.4630 C 15 C 3.1770 45.0301 54.8266 C 16 C 3.7624 44.1876 53.6654 C 17 C 2.4216 45.5967 51.9783 C 18 C 1.8183 46.4151 53.1490 C 19 C 5.8059 41.5763 48.9626 C 20 C 4.4539 40.1059 47.5235 C 21 C 3.3039 40.3673 48.2974 C 22 C 3.4234 41.1569 49.4586 C 23 C 4.6656 41.7419 49.7822 C 24 C 5.6848 40.7085 47.8602 C 25 S 1.7283 39.7920 47.8297 S 26 O 1.3050 40.4879 46.4539 O 27 O 1.7774 38.2372 47.4737 O 28 N 0.5202 40.1272 48.9750 N 29 C -0.0222 39.0661 49.7657 C 30 C -0.1333 41.4049 48.9214 C 31 H 11.0598 46.8182 51.8404 H 32 H 11.1527 45.0654 50.0794 H 33 H 7.7134 41.8664 48.5173 H 34 H 4.7872 46.8036 52.9473 H 35 H 5.0004 46.4779 51.2367 H 36 H 4.0072 44.2396 51.5315 H 37 H 1.0746 44.7690 54.3524 H 38 H 1.4248 46.2332 55.2735 H 39 H 3.8562 45.8530 55.0667 H 40 H 3.0895 44.4016 55.7163 H 41 H 3.1437 43.2967 53.5347 H 42 H 4.7597 43.8364 53.9409 H 43 H 2.5073 46.2379 51.0950 H 44 H 1.7245 44.7917 51.7233 H 45 H 0.8012 46.7105 52.8861 H 46 H 2.3992 47.3312 53.2984 H 47 H 4.3914 39.5033 46.7020 H 48 H 2.6046 41.3393 50.0689 H 49 H 4.7161 42.2848 50.6406 H 50 H 6.4959 40.5246 47.2674 H 51 H -0.8725 38.6250 49.2437 H 52 H -0.3517 39.4393 50.7406 H 53 H 0.7281 38.2984 49.9582 H 54 H 0.5819 42.1916 48.6262 H 55 H -0.5441 41.6764 49.9015 H 56 H -0.9562 41.3662 48.1999 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 25 1 28 22 23 2 29 25 26 2 30 25 27 2 31 25 28 1 32 28 29 1 33 28 30 1 34 7 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 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 20 47 1 51 22 48 1 52 23 49 1 53 24 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 @PROPERTY_DATA Total_Score | 8.6216 Crash | -0.7007 Polar | 3.5190 FragIndex | 1 FragRMSD | 0.544 @MOLECULE BindingDB_5547 51 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9846 44.8132 51.5118 C 2 C 7.4362 43.1787 49.7924 C 3 N 8.7166 43.6373 49.6788 N 4 N 6.6285 43.7744 50.7074 N 5 C 8.3001 45.2783 51.3797 C 6 C 9.1483 44.6627 50.4605 C 7 C 10.2341 46.2145 51.5011 C 8 N 8.9895 46.2345 52.0182 N 9 N 10.3437 45.2576 50.5613 N 10 O 6.1818 45.3178 52.5055 O 11 N 7.0134 42.1600 49.0005 N 12 C 4.9210 45.9168 52.1268 C 13 C 3.7730 44.8780 52.3014 C 14 C 1.8601 45.6274 54.5293 C 15 C 3.2618 45.0410 54.8419 C 16 C 3.8061 44.1587 53.6854 C 17 C 2.3518 45.4721 52.0311 C 18 C 1.8537 46.3852 53.1785 C 19 C 5.7798 41.5584 48.8840 C 20 C 4.3626 40.1386 47.4577 C 21 C 3.2602 40.3199 48.3190 C 22 C 3.4370 41.0874 49.4898 C 23 C 4.6822 41.6795 49.7754 C 24 C 5.6061 40.7353 47.7455 C 25 C 0.5555 39.4680 49.2886 C 26 O 1.0029 40.5814 46.8122 O 27 S 1.7017 39.6507 47.9030 S 28 O 1.8811 38.2197 47.2361 O 29 H 10.9898 46.8324 51.7894 H 30 H 11.1498 45.0352 50.0667 H 31 H 7.6804 41.8413 48.3701 H 32 H 4.7556 46.7984 52.7440 H 33 H 4.9023 46.2496 51.0911 H 34 H 3.9305 44.1096 51.5373 H 35 H 1.1252 44.8163 54.5039 H 36 H 1.5717 46.3210 55.3235 H 37 H 3.9578 45.8595 55.0466 H 38 H 3.2041 44.4341 55.7449 H 39 H 3.1945 43.2523 53.6333 H 40 H 4.8274 43.8447 53.9240 H 41 H 2.3502 46.0356 51.0937 H 42 H 1.6388 44.6481 51.9076 H 43 H 0.8368 46.7244 52.9630 H 44 H 2.4938 47.2681 53.2514 H 45 H 4.2648 39.5829 46.6005 H 46 H 2.6640 41.2259 50.1478 H 47 H 4.7559 42.2008 50.6477 H 48 H 6.3862 40.5968 47.0864 H 49 H 1.0075 38.8257 50.0534 H 50 H -0.3730 39.0052 48.9280 H 51 H 0.3296 40.4530 49.7152 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 27 1 28 22 23 2 29 25 27 1 30 26 27 2 31 27 28 2 32 7 29 1 33 9 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 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 20 45 1 49 22 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 25 50 1 54 25 51 1 @PROPERTY_DATA Total_Score | 8.5863 Crash | -0.5065 Polar | 3.4078 FragIndex | 1 FragRMSD | 0.513 @MOLECULE BindingDB_5548 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9665 44.8420 51.5022 C 2 C 7.4323 43.2622 49.7490 C 3 N 8.7122 43.7158 49.6597 N 4 N 6.5895 43.8324 50.6651 N 5 C 8.2853 45.3069 51.3942 C 6 C 9.1352 44.7101 50.4737 C 7 C 10.2256 46.2152 51.5730 C 8 N 8.9753 46.2373 52.0739 N 9 N 10.3326 45.2859 50.6067 N 10 O 6.1819 45.3183 52.5171 O 11 N 7.1058 42.2536 48.9060 N 12 C 4.8980 45.8888 52.1998 C 13 C 3.7247 44.8707 52.3523 C 14 C 1.7504 45.5856 54.5585 C 15 C 3.1477 45.0040 54.8911 C 16 C 3.6968 44.1313 53.7304 C 17 C 2.3270 45.5090 52.0522 C 18 C 1.7675 46.3680 53.2208 C 19 C 5.9382 41.5643 48.7330 C 20 C 3.6403 40.8857 49.3002 C 21 C 3.5388 40.1445 48.0983 C 22 C 4.6640 40.0743 47.2527 C 23 C 5.8469 40.7642 47.5737 C 24 C 4.8310 41.5701 49.6181 C 25 C 0.9852 39.4640 48.9631 C 26 S 2.0895 39.3477 47.5283 S 27 O 1.5026 40.6258 46.7716 O 28 H 10.9968 46.8060 51.8875 H 29 H 11.1341 45.0643 50.1111 H 30 H 7.8128 41.9940 48.2986 H 31 H 4.7391 46.7066 52.9030 H 32 H 4.8976 46.3187 51.1933 H 33 H 3.8884 44.1040 51.5852 H 34 H 1.0251 44.7704 54.4875 H 35 H 1.4327 46.2529 55.3617 H 36 H 3.8448 45.8209 55.0977 H 37 H 3.0738 44.3921 55.7952 H 38 H 3.0614 43.2431 53.6380 H 39 H 4.6986 43.7793 53.9888 H 40 H 2.3824 46.1240 51.1482 H 41 H 1.6164 44.7006 51.8483 H 42 H 0.7448 46.6767 52.9800 H 43 H 2.3698 47.2750 53.3356 H 44 H 2.8470 40.9485 49.9486 H 45 H 4.6348 39.5324 46.3824 H 46 H 6.6459 40.7007 46.9347 H 47 H 4.8597 42.0818 50.5017 H 48 H 1.4677 39.0172 49.8329 H 49 H 0.0700 38.8943 48.7534 H 50 H 0.7211 40.5031 49.1951 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 26 1 28 22 23 2 29 25 26 1 30 26 27 2 31 7 28 1 32 9 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 13 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 18 42 1 46 18 43 1 47 20 44 1 48 22 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 @PROPERTY_DATA Total_Score | 8.1791 Crash | -0.5306 Polar | 2.8033 FragIndex | 1 FragRMSD | 0.464 @MOLECULE BindingDB_5549 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.0944 44.7547 53.0643 C 2 C 5.8112 43.1299 51.3039 C 3 N 6.7542 43.7668 50.5532 N 4 N 5.5099 43.6385 52.5346 N 5 C 7.0514 45.4084 52.2727 C 6 C 7.3675 44.8796 51.0255 C 7 C 8.5678 46.6453 51.3774 C 8 N 7.7983 46.5063 52.4749 N 9 N 8.3136 45.6604 50.4985 N 10 O 5.7588 45.2951 54.2803 O 11 N 5.1052 42.0374 50.9354 N 12 C 4.7686 44.6460 55.1041 C 13 C 3.2875 45.0730 54.8516 C 14 C 2.5211 46.6894 52.3803 C 15 C 3.3579 47.3180 53.5225 C 16 C 3.0755 46.6184 54.8773 C 17 C 2.5830 44.4265 53.6127 C 18 C 2.7822 45.1696 52.2624 C 19 C 4.9697 41.4154 49.7222 C 20 C 5.4285 41.0995 47.3317 C 21 C 4.3255 40.2322 47.2105 C 22 C 3.5457 39.9395 48.3538 C 23 C 3.8935 40.5066 49.5998 C 24 C 5.7390 41.6902 48.5677 C 25 C 1.3385 39.4106 49.0321 C 26 O 2.5010 39.0564 48.2611 O 27 N 4.1385 37.8738 45.6592 N 28 S 3.9412 39.5427 45.6547 S 29 O 2.3966 39.8207 45.3970 O 30 O 4.7544 40.1773 44.4458 O 31 H 9.2496 47.3926 51.2356 H 32 H 8.7435 45.5330 49.6388 H 33 H 4.5436 41.6750 51.6405 H 34 H 4.8500 43.5554 55.0721 H 35 H 5.0196 44.9255 56.1298 H 36 H 2.7503 44.6852 55.7267 H 37 H 1.4566 46.8601 52.5673 H 38 H 2.7774 47.1772 51.4348 H 39 H 4.4209 47.2460 53.2808 H 40 H 3.1120 48.3793 53.6030 H 41 H 2.0333 46.8079 55.1462 H 42 H 3.6939 47.0767 55.6548 H 43 H 2.9003 43.3887 53.5029 H 44 H 1.5074 44.4052 53.8092 H 45 H 2.1003 44.7475 51.5190 H 46 H 3.7945 45.0161 51.8903 H 47 H 6.0031 41.3323 46.5169 H 48 H 3.3295 40.2696 50.4222 H 49 H 6.5102 42.3533 48.5873 H 50 H 1.5544 39.4181 50.1004 H 51 H 0.5683 38.6606 48.8490 H 52 H 0.9447 40.3824 48.7328 H 53 H 4.9103 37.4968 46.1078 H 54 H 3.4235 37.2938 45.3551 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 21 28 1 28 22 23 2 29 22 26 1 30 25 26 1 31 27 28 am 32 28 29 2 33 28 30 2 34 7 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 13 36 1 40 14 37 1 41 14 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 20 47 1 51 23 48 1 52 24 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 27 53 1 57 27 54 1 @PROPERTY_DATA Total_Score | 5.3876 Crash | -1.6669 Polar | 0.9394 FragIndex | 1 FragRMSD | 0.259 @MOLECULE BindingDB_5550 50 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.9860 44.8137 51.4733 C 2 C 7.4881 43.2380 49.7406 C 3 N 8.7654 43.7096 49.6553 N 4 N 6.6251 43.7938 50.6478 N 5 C 8.3028 45.2922 51.3849 C 6 C 9.1666 44.7076 50.4732 C 7 C 10.2319 46.2351 51.5710 C 8 N 8.9728 46.2463 52.0583 N 9 N 10.3510 45.3009 50.6126 N 10 O 6.1846 45.3068 52.4589 O 11 N 7.1527 42.2325 48.9063 N 12 C 4.8973 45.8422 52.0990 C 13 C 3.7418 44.8059 52.2562 C 14 C 1.9092 45.7328 54.4942 C 15 C 3.2820 45.0717 54.7897 C 16 C 3.7070 44.1043 53.6514 C 17 C 2.3417 45.4329 51.9616 C 18 C 1.8319 46.3831 53.0867 C 19 C 5.9807 41.5327 48.8436 C 20 C 4.0697 40.3587 49.8249 C 21 C 3.6624 39.9468 48.5457 C 22 C 4.4056 40.3189 47.4081 C 23 C 5.5731 41.0930 47.5662 C 24 C 5.2218 41.1532 49.9761 C 25 N 4.0470 38.1181 45.7206 N 26 S 3.9112 39.7892 45.8268 S 27 O 2.3698 40.1493 45.6568 O 28 O 4.7116 40.4704 44.6348 O 29 H 10.9941 46.8344 51.8972 H 30 H 11.1645 45.0942 50.1217 H 31 H 7.8186 41.9952 48.2377 H 32 H 4.7274 46.6863 52.7755 H 33 H 4.9051 46.2386 51.0761 H 34 H 3.9181 44.0313 51.5031 H 35 H 1.1264 44.9774 54.5783 H 36 H 1.7169 46.4962 55.2513 H 37 H 4.0420 45.8467 54.9126 H 38 H 3.2275 44.5199 55.7307 H 39 H 2.9984 43.2746 53.6176 H 40 H 4.6841 43.6752 53.8850 H 41 H 2.3723 45.9795 51.0173 H 42 H 1.6163 44.6233 51.8439 H 43 H 0.7961 46.6523 52.8728 H 44 H 2.4136 47.3103 53.0837 H 45 H 3.5374 40.0702 50.6457 H 46 H 2.8259 39.3671 48.4503 H 47 H 6.1310 41.3494 46.7446 H 48 H 5.5222 41.4154 50.9169 H 49 H 3.2640 37.5849 45.5127 H 50 H 4.8449 37.6910 46.0808 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 3 1 5 2 4 2 6 2 11 1 7 3 6 2 8 5 6 1 9 5 8 1 10 6 9 1 11 7 8 2 12 7 9 1 13 10 12 1 14 11 19 1 15 12 13 1 16 13 16 1 17 13 17 1 18 14 15 1 19 14 18 1 20 15 16 1 21 17 18 1 22 19 23 1 23 19 24 2 24 20 21 2 25 20 24 1 26 21 22 1 27 22 23 2 28 22 26 1 29 25 26 am 30 26 27 2 31 26 28 2 32 7 29 1 33 9 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 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 20 45 1 49 21 46 1 50 23 47 1 51 24 48 1 52 25 49 1 53 25 50 1 @PROPERTY_DATA Total_Score | 9.2998 Crash | -0.6057 Polar | 3.8607 FragIndex | 1 FragRMSD | 0.420