@MOLECULE BindingDB_5566 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2986 45.5187 51.5708 C 2 C 8.1458 44.0113 49.9307 C 3 C 9.6700 45.3761 51.1113 C 4 C 8.6091 45.9805 51.8389 C 5 N 7.1206 44.5533 50.6260 N 6 N 9.4082 44.4151 50.1879 N 7 N 7.8736 43.0833 49.0029 N 8 N 8.7533 46.9739 52.7436 N 9 O 9.7660 47.5643 53.0289 O 10 O 6.2431 46.0138 52.3092 O 11 C 4.9019 45.8857 51.7867 C 12 C 3.8610 46.2688 52.8697 C 13 C 2.4060 46.1180 52.3185 C 14 C 1.3391 46.4311 53.3939 C 15 C 1.5385 45.5855 54.6788 C 16 C 2.9754 45.7299 55.2410 C 17 C 4.0476 45.4187 54.1686 C 18 N 10.9617 45.6972 51.2921 N 19 H 8.5873 42.6700 48.4943 H 20 H 6.9555 42.8183 48.8375 H 21 H 4.7908 46.5456 50.9206 H 22 H 4.7144 44.8564 51.4664 H 23 H 4.0151 47.3213 53.1270 H 24 H 2.2604 46.7998 51.4753 H 25 H 2.2546 45.0969 51.9545 H 26 H 1.3971 47.4926 53.6464 H 27 H 0.3423 46.2360 52.9887 H 28 H 0.8211 45.9098 55.4374 H 29 H 1.3372 44.5321 54.4553 H 30 H 3.1213 46.7507 55.6070 H 31 H 3.1008 45.0492 56.0874 H 32 H 4.0001 44.3544 53.9189 H 33 H 5.0338 45.6162 54.6007 H 34 H 11.6433 45.2362 50.7838 H 35 H 11.2180 46.3646 51.9440 H @BOND 1 1 4 1 2 1 5 2 3 1 10 1 4 2 5 1 5 2 6 2 6 2 7 1 7 3 4 2 8 3 6 1 9 3 18 1 10 4 8 1 11 8 9 2 12 10 11 1 13 11 12 1 14 12 13 1 15 12 17 1 16 13 14 1 17 14 15 1 18 15 16 1 19 16 17 1 20 7 19 1 21 7 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 18 34 1 36 18 35 1 @PROPERTY_DATA Total_Score | 6.0804 Crash | -0.4342 Polar | 2.5966 FragIndex | 1 FragRMSD | 0.195 @MOLECULE BindingDB_5589 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.1848 45.3799 51.7627 C 2 C 7.7922 43.7967 50.0702 C 3 C 9.4765 45.1944 51.0023 C 4 C 8.5292 45.7996 51.8551 C 5 N 6.8756 44.3916 50.8829 N 6 N 9.0885 44.2179 50.1384 N 7 N 7.4798 42.8178 49.1913 N 8 C 6.2929 42.1806 48.9416 C 9 C 5.1420 42.1943 49.7715 C 10 C 3.9983 41.4465 49.4412 C 11 C 3.9553 40.6389 48.2774 C 12 C 5.1073 40.6372 47.4476 C 13 C 6.2503 41.3838 47.7804 C 14 O 6.2749 45.9681 52.6090 O 15 C 4.9022 46.0608 52.1589 C 16 C 4.0872 46.9038 53.1853 C 17 C 2.6189 47.1938 52.7203 C 18 C 1.6357 46.0214 52.9684 C 19 C 1.6756 45.5426 54.4427 C 20 C 3.1169 45.1521 54.8589 C 21 C 4.1060 46.3259 54.6392 C 22 N 10.7635 45.5899 51.0484 N 23 C 2.8338 39.8670 47.9528 C 24 O 2.8240 39.1434 46.9660 O 25 N 1.7174 39.8523 48.6527 N 26 H 8.8070 46.5277 52.5209 H 27 H 8.2170 42.5102 48.6444 H 28 H 5.1219 42.7215 50.6412 H 29 H 3.2009 41.4854 50.0847 H 30 H 5.1283 40.0791 46.5937 H 31 H 7.0562 41.3388 47.1563 H 32 H 4.8675 46.5552 51.1742 H 33 H 4.4588 45.0597 52.0636 H 34 H 4.5877 47.8766 53.2301 H 35 H 2.2447 48.0674 53.2677 H 36 H 2.6016 47.4567 51.6584 H 37 H 0.6180 46.3435 52.7274 H 38 H 1.8885 45.1874 52.3081 H 39 H 1.3121 46.3438 55.0942 H 40 H 1.0141 44.6834 54.5644 H 41 H 3.1200 44.8619 55.9126 H 42 H 3.4400 44.2821 54.2763 H 43 H 5.1137 45.9901 54.8993 H 44 H 3.8447 47.1224 55.3400 H 45 H 11.4226 45.1804 50.4642 H 46 H 11.0332 46.2949 51.6708 H 47 H 0.9716 39.3024 48.3609 H 48 H 1.6260 40.4015 49.4440 H @BOND 1 1 4 1 2 1 5 2 3 1 14 1 4 2 5 1 5 2 6 2 6 2 7 1 7 3 4 2 8 3 6 1 9 3 22 1 10 7 8 1 11 8 9 2 12 8 13 1 13 9 10 1 14 10 11 2 15 11 12 1 16 11 23 1 17 12 13 2 18 14 15 1 19 15 16 1 20 16 17 1 21 16 21 1 22 17 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 23 24 2 27 23 25 am 28 4 26 1 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 25 47 1 50 25 48 1 @PROPERTY_DATA Total_Score | 8.6446 Crash | -0.3779 Polar | 3.7275 FragIndex | 1 FragRMSD | 0.524 @MOLECULE BindingDB_5590 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2326 45.4373 51.8414 C 2 C 7.8763 43.7555 50.2662 C 3 C 9.5133 45.2782 51.0632 C 4 C 8.5530 45.9181 51.8691 C 5 N 6.9473 44.3759 51.0440 N 6 N 9.1520 44.2241 50.2867 N 7 O 6.3038 46.0011 52.6786 O 8 N 10.7901 45.6901 51.0697 N 9 N 7.5876 42.7062 49.4573 N 10 C 4.9502 46.1194 52.1852 C 11 C 4.1074 46.9469 53.1991 C 12 C 2.6456 47.2148 52.6979 C 13 C 1.6927 45.9994 52.8700 C 14 C 1.7010 45.4546 54.3218 C 15 C 3.1410 45.1207 54.7938 C 16 C 4.0827 46.3468 54.6414 C 17 C 6.3793 42.0916 49.2684 C 18 C 4.1423 41.3713 49.9798 C 19 C 3.8702 40.8866 48.6825 C 20 C 4.8784 40.9588 47.6928 C 21 C 6.1225 41.5484 47.9892 C 22 C 5.3893 41.9497 50.2742 C 23 N 1.2768 41.5550 47.8837 N 24 S 2.2824 40.2774 48.3005 S 25 O 2.3583 39.2642 47.0797 O 26 O 1.6700 39.5449 49.5722 O 27 H 8.8117 46.7067 52.4689 H 28 H 11.4500 45.2378 50.5283 H 29 H 11.0559 46.4365 51.6267 H 30 H 8.3090 42.4051 48.8826 H 31 H 4.9577 46.6391 51.2219 H 32 H 4.5004 45.1326 52.0441 H 33 H 4.5967 47.9265 53.2747 H 34 H 2.2283 48.0527 53.2639 H 35 H 2.6589 47.5110 51.6458 H 36 H 0.6733 46.3069 52.6164 H 37 H 1.9822 45.2041 52.1808 H 38 H 1.2666 46.2041 54.9907 H 39 H 1.0830 44.5520 54.3738 H 40 H 3.1098 44.8167 55.8440 H 41 H 3.5287 44.2805 54.2119 H 42 H 5.0930 46.0594 54.9494 H 43 H 3.7532 47.1174 55.3432 H 44 H 3.4334 41.3253 50.7148 H 45 H 4.7022 40.6103 46.7443 H 46 H 6.8308 41.6079 47.2495 H 47 H 5.5640 42.2572 51.2317 H 48 H 0.3352 41.3944 47.7129 H 49 H 1.6081 42.4679 47.9318 H @BOND 1 1 4 1 2 1 5 2 3 1 7 1 4 2 5 1 5 2 6 2 6 2 9 1 7 3 4 2 8 3 6 1 9 3 8 1 10 7 10 1 11 9 17 1 12 10 11 1 13 11 12 1 14 11 16 1 15 12 13 1 16 13 14 1 17 14 15 1 18 15 16 1 19 17 21 2 20 17 22 1 21 18 19 1 22 18 22 2 23 19 20 2 24 19 24 1 25 20 21 1 26 23 24 am 27 24 25 2 28 24 26 2 29 4 27 1 30 8 28 1 31 8 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 15 40 1 43 15 41 1 44 16 42 1 45 16 43 1 46 18 44 1 47 20 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 23 49 1 @PROPERTY_DATA Total_Score | 7.9272 Crash | -0.4852 Polar | 3.3817 FragIndex | 1 FragRMSD | 0.513 @MOLECULE BindingDB_5591 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2005 45.4817 51.7819 C 2 C 7.8965 43.8475 50.1951 C 3 C 9.5127 45.3405 51.0937 C 4 C 8.5214 45.9768 51.8866 C 5 N 6.9376 44.4403 50.9532 N 6 N 9.1672 44.3186 50.2734 N 7 N 7.6406 42.8286 49.3415 N 8 C 6.4491 42.1907 49.1565 C 9 C 6.0725 41.8608 47.8348 C 10 C 4.8644 41.1799 47.5827 C 11 C 4.0369 40.7940 48.6536 C 12 C 4.4217 41.0768 49.9767 C 13 C 5.6199 41.7771 50.2252 C 14 O 6.2172 46.0265 52.5663 O 15 C 4.9265 46.3324 51.9988 C 16 C 3.8218 45.2658 52.3016 C 17 C 4.0111 44.4926 53.6444 C 18 C 3.7042 45.3663 54.8888 C 19 C 2.2672 45.9392 54.8237 C 20 C 2.0108 46.7152 53.5054 C 21 C 2.3839 45.8779 52.2470 C 22 N 10.8103 45.6864 51.1411 N 23 N 8.7404 47.0092 52.7347 N 24 O 9.7680 47.6003 52.9326 O 25 Br 4.3781 40.8035 45.8235 Br 26 H 8.3638 42.5603 48.7580 H 27 H 6.6677 42.1436 47.0496 H 28 H 3.1632 40.2981 48.4631 H 29 H 3.8317 40.7686 50.7454 H 30 H 5.8856 41.9558 51.1920 H 31 H 4.6390 47.2834 52.4477 H 32 H 4.9848 46.5071 50.9196 H 33 H 3.8897 44.5204 51.5030 H 34 H 3.3336 43.6319 53.6544 H 35 H 5.0241 44.0915 53.7173 H 36 H 3.8120 44.7582 55.7917 H 37 H 4.4265 46.1843 54.9485 H 38 H 1.5478 45.1190 54.9058 H 39 H 2.1101 46.6059 55.6736 H 40 H 0.9537 46.9909 53.4526 H 41 H 2.5858 47.6435 53.5199 H 42 H 2.2800 46.5097 51.3621 H 43 H 1.6568 45.0649 52.1500 H 44 H 11.4596 45.2114 50.6032 H 45 H 11.1125 46.4042 51.7179 H @BOND 1 1 4 1 2 1 5 2 3 1 14 1 4 2 5 1 5 2 6 2 6 2 7 1 7 3 4 2 8 3 6 1 9 3 22 1 10 4 23 1 11 7 8 1 12 8 9 2 13 8 13 1 14 9 10 1 15 10 11 2 16 10 25 1 17 11 12 1 18 12 13 2 19 14 15 1 20 15 16 1 21 16 17 1 22 16 21 1 23 17 18 1 24 18 19 1 25 19 20 1 26 20 21 1 27 23 24 2 28 7 26 1 29 9 27 1 30 11 28 1 31 12 29 1 32 13 30 1 33 15 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 19 39 1 42 20 40 1 43 20 41 1 44 21 42 1 45 21 43 1 46 22 44 1 47 22 45 1 @PROPERTY_DATA Total_Score | 7.2741 Crash | -0.5192 Polar | 2.3269 FragIndex | 1 FragRMSD | 0.500 @MOLECULE BindingDB_5592 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.3712 45.5533 51.6790 C 2 C 8.1194 43.8736 50.1464 C 3 C 9.7191 45.3139 51.1412 C 4 C 8.6995 46.0011 51.8539 C 5 N 7.1438 44.5131 50.8472 N 6 N 9.3996 44.2894 50.3022 N 7 N 7.8112 42.8586 49.3098 N 8 C 6.5657 42.3125 49.1450 C 9 C 5.7587 41.9130 50.2384 C 10 C 4.4753 41.3729 50.0211 C 11 C 3.9944 41.2054 48.7061 C 12 C 4.7864 41.6145 47.6192 C 13 C 6.0680 42.1554 47.8379 C 14 O 6.3247 46.1181 52.3769 O 15 C 4.9966 45.9303 51.8396 C 16 C 3.8848 46.3011 52.8695 C 17 C 2.4636 46.0988 52.2499 C 18 C 1.3146 46.3872 53.2542 C 19 C 1.4691 45.5700 54.5604 C 20 C 2.8650 45.7769 55.1983 C 21 C 4.0119 45.4799 54.1926 C 22 N 11.0213 45.6135 51.2744 N 23 N 8.8949 47.0502 52.6862 N 24 O 9.8805 47.7279 52.8111 O 25 O 2.7310 40.7234 48.4798 O 26 C 2.6190 39.3038 48.6690 C 27 H 8.5197 42.5243 48.7341 H 28 H 6.0886 42.0071 51.1992 H 29 H 3.8934 41.1079 50.8180 H 30 H 4.4254 41.5401 46.6671 H 31 H 6.6175 42.4734 47.0411 H 32 H 4.8903 46.5578 50.9471 H 33 H 4.8438 44.8886 51.5467 H 34 H 4.0107 47.3633 53.1103 H 35 H 2.3485 46.7608 51.3893 H 36 H 2.3549 45.0689 51.8925 H 37 H 1.3056 47.4523 53.4924 H 38 H 0.3568 46.1379 52.7911 H 39 H 0.6940 45.8738 55.2711 H 40 H 1.3259 44.5091 54.3420 H 41 H 2.9495 46.8064 55.5561 H 42 H 2.9626 45.1142 56.0624 H 43 H 4.0089 44.4074 53.9682 H 44 H 4.9635 45.7120 54.6757 H 45 H 11.6937 45.0904 50.8154 H 46 H 11.2986 46.3171 51.8799 H 47 H 3.2797 38.7537 47.9935 H 48 H 1.5894 39.0267 48.4492 H 49 H 2.8355 39.0170 49.7004 H @BOND 1 1 4 1 2 1 5 2 3 1 14 1 4 2 5 1 5 2 6 2 6 2 7 1 7 3 4 2 8 3 6 1 9 3 22 1 10 4 23 1 11 7 8 1 12 8 9 2 13 8 13 1 14 9 10 1 15 10 11 2 16 11 12 1 17 11 25 1 18 12 13 2 19 14 15 1 20 15 16 1 21 16 17 1 22 16 21 1 23 17 18 1 24 18 19 1 25 19 20 1 26 20 21 1 27 23 24 2 28 25 26 1 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 26 47 1 50 26 48 1 51 26 49 1 @PROPERTY_DATA Total_Score | 8.2846 Crash | -0.9371 Polar | 2.5175 FragIndex | 1 FragRMSD | 0.300 @MOLECULE BindingDB_5593 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.1723 45.3346 51.7883 C 2 C 7.9086 43.7403 50.1783 C 3 C 9.4785 45.2888 51.0690 C 4 C 8.4708 45.8882 51.8674 C 5 N 6.9450 44.2754 50.9672 N 6 N 9.1549 44.2642 50.2343 N 7 N 7.6600 42.7411 49.3004 N 8 C 6.4572 42.1252 49.1235 C 9 C 5.6404 41.7273 50.2022 C 10 C 4.4554 41.0107 49.9748 C 11 C 4.0365 40.7197 48.6562 C 12 C 4.8597 41.1163 47.5768 C 13 C 6.0624 41.8018 47.8107 C 14 O 6.1744 45.8500 52.5961 O 15 C 4.8583 46.0231 52.0182 C 16 C 4.0114 46.9357 52.9590 C 17 C 2.5204 47.0475 52.5090 C 18 C 1.6467 45.8230 52.9027 C 19 C 1.7686 45.4745 54.4098 C 20 C 3.2499 45.2963 54.8391 C 21 C 4.0939 46.5458 54.4752 C 22 N 10.7520 45.7195 51.0672 N 23 N 8.6501 46.9475 52.6923 N 24 O 9.5746 47.7166 52.7216 O 25 C 1.8001 39.6173 49.8574 C 26 S 2.6226 39.7588 48.2563 S 27 H 8.3635 42.5046 48.6847 H 28 H 5.9213 41.8953 51.1636 H 29 H 3.9248 40.6327 50.7645 H 30 H 4.6020 40.9161 46.6075 H 31 H 6.6653 42.0803 47.0308 H 32 H 4.9393 46.5068 51.0460 H 33 H 4.3725 45.0542 51.8962 H 34 H 4.4454 47.9368 52.8741 H 35 H 2.0790 47.9473 52.9622 H 36 H 2.4711 47.1851 51.4197 H 37 H 0.6008 46.0477 52.6780 H 38 H 1.9465 44.9629 52.3044 H 39 H 1.3143 46.2746 55.0066 H 40 H 1.2271 44.5491 54.6062 H 41 H 3.2931 45.1326 55.9204 H 42 H 3.6710 44.4094 54.3470 H 43 H 5.1379 46.3673 54.7656 H 44 H 3.7337 47.3893 55.0776 H 45 H 11.4194 45.2802 50.5044 H 46 H 11.0169 46.4681 51.6294 H 47 H 2.4625 39.1149 50.5683 H 48 H 0.8926 39.0073 49.7359 H 49 H 1.5237 40.5958 50.2542 H @BOND 1 1 4 1 2 1 5 2 3 1 14 1 4 2 5 1 5 2 6 2 6 2 7 1 7 3 4 2 8 3 6 1 9 3 22 1 10 4 23 1 11 7 8 1 12 8 9 2 13 8 13 1 14 9 10 1 15 10 11 2 16 11 12 1 17 11 26 1 18 12 13 2 19 14 15 1 20 15 16 1 21 16 17 1 22 16 21 1 23 17 18 1 24 18 19 1 25 19 20 1 26 20 21 1 27 23 24 2 28 25 26 1 29 7 27 1 30 9 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 25 47 1 50 25 48 1 51 25 49 1 @PROPERTY_DATA Total_Score | 8.4257 Crash | -0.8867 Polar | 2.7836 FragIndex | 1 FragRMSD | 0.453 @MOLECULE BindingDB_5594 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2218 45.4457 51.7763 C 2 C 7.8742 43.8123 50.1440 C 3 C 9.5218 45.2739 51.0494 C 4 C 8.5543 45.9083 51.8719 C 5 N 6.9449 44.4233 50.9252 N 6 N 9.1518 44.2630 50.2181 N 7 N 7.5909 42.7992 49.2938 N 8 C 6.4151 42.1308 49.0862 C 9 C 5.3931 41.9702 50.0534 C 10 C 4.2293 41.2382 49.7600 C 11 C 4.0549 40.6000 48.5051 C 12 C 5.0990 40.7400 47.5527 C 13 C 6.2549 41.4875 47.8374 C 14 O 6.2470 46.0236 52.5633 O 15 C 4.8855 46.0724 52.0892 C 16 C 4.0198 46.9414 53.0538 C 17 C 2.5229 47.0482 52.6112 C 18 C 1.6987 45.7690 52.9099 C 19 C 1.8237 45.3428 54.3996 C 20 C 3.3036 45.1810 54.8270 C 21 C 4.1128 46.4729 54.5433 C 22 N 10.8214 45.6218 51.0426 N 23 N 8.7965 46.9334 52.7159 N 24 O 9.7523 47.6628 52.7307 O 25 C 2.9094 39.8465 48.2217 C 26 O 2.7913 39.2130 47.1791 O 27 N 1.8738 39.7651 49.0336 N 28 H 8.3241 42.5158 48.7293 H 29 H 5.4953 42.3539 50.9953 H 30 H 3.5247 41.1548 50.5009 H 31 H 5.0277 40.2963 46.6325 H 32 H 6.9827 41.5593 47.1216 H 33 H 4.8797 46.5268 51.0955 H 34 H 4.4763 45.0595 52.0266 H 35 H 4.4339 47.9518 53.0071 H 36 H 2.0570 47.8845 53.1420 H 37 H 2.4629 47.2707 51.5407 H 38 H 0.6435 45.9531 52.6828 H 39 H 2.0409 44.9486 52.2659 H 40 H 1.3478 46.1016 55.0319 H 41 H 1.2997 44.3965 54.5508 H 42 H 3.3451 44.9610 55.8979 H 43 H 3.7533 44.3356 54.3008 H 44 H 5.1559 46.3174 54.8322 H 45 H 3.7206 47.2706 55.1839 H 46 H 11.4471 45.1612 50.4635 H 47 H 11.1438 46.3381 51.6086 H 48 H 1.0991 39.2393 48.7815 H 49 H 1.8647 40.2555 49.8700 H @BOND 1 1 4 1 2 1 5 2 3 1 14 1 4 2 5 1 5 2 6 2 6 2 7 1 7 3 4 2 8 3 6 1 9 3 22 1 10 4 23 1 11 7 8 1 12 8 9 2 13 8 13 1 14 9 10 1 15 10 11 2 16 11 12 1 17 11 25 1 18 12 13 2 19 14 15 1 20 15 16 1 21 16 17 1 22 16 21 1 23 17 18 1 24 18 19 1 25 19 20 1 26 20 21 1 27 23 24 2 28 25 26 2 29 25 27 am 30 7 28 1 31 9 29 1 32 10 30 1 33 12 31 1 34 13 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 44 20 42 1 45 20 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 27 48 1 51 27 49 1 @PROPERTY_DATA Total_Score | 8.3777 Crash | -0.4686 Polar | 3.6266 FragIndex | 1 FragRMSD | 0.440 @MOLECULE BindingDB_5595 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.3284 45.7021 51.7570 C 2 C 7.9407 43.9309 50.2679 C 3 C 9.6298 45.3908 51.0838 C 4 C 8.6757 46.1249 51.8310 C 5 N 7.0196 44.6244 50.9841 N 6 N 9.2336 44.3366 50.3252 N 7 O 6.3713 46.4325 52.4354 O 8 N 10.9409 45.6814 51.0833 N 9 N 7.6321 42.8686 49.4881 N 10 C 4.9672 46.2681 52.1473 C 11 C 4.2981 45.1828 53.0452 C 12 C 4.1635 45.6277 54.5336 C 13 C 3.0033 46.6289 54.7903 C 14 C 1.6591 46.0992 54.2336 C 15 C 1.7711 45.7108 52.7397 C 16 C 2.9210 44.6972 52.5013 C 17 C 6.4286 42.2299 49.3986 C 18 C 4.3871 41.3019 50.3887 C 19 C 4.0058 40.7768 49.1381 C 20 C 4.8434 40.9712 48.0176 C 21 C 6.0512 41.6828 48.1513 C 22 C 5.5931 42.0095 50.5195 C 23 N 1.2160 40.7476 49.4951 N 24 S 2.5488 39.8310 49.0385 S 25 O 2.3314 39.1821 47.6028 O 26 O 2.7373 38.6868 50.1281 O 27 N 8.9495 47.2090 52.5936 N 28 O 10.0239 47.7105 52.8056 O 29 H 11.5537 45.1530 50.5546 H 30 H 11.2843 46.4133 51.6148 H 31 H 8.3350 42.5352 48.9061 H 32 H 4.4892 47.2308 52.3280 H 33 H 4.8228 46.0470 51.0878 H 34 H 4.9631 44.3156 53.0313 H 35 H 3.9881 44.7386 55.1468 H 36 H 5.1011 46.0706 54.8779 H 37 H 2.9079 46.7998 55.8663 H 38 H 3.2352 47.5905 54.3250 H 39 H 1.3475 45.2251 54.8126 H 40 H 0.8906 46.8670 54.3507 H 41 H 0.8262 45.2674 52.4092 H 42 H 1.9453 46.6097 52.1412 H 43 H 2.9965 44.4769 51.4343 H 44 H 2.6617 43.7559 52.9971 H 45 H 3.8068 41.1502 51.2190 H 46 H 4.5928 40.5822 47.1042 H 47 H 6.6543 41.8050 47.3308 H 48 H 5.8741 42.3264 51.4499 H 49 H 0.4040 40.3101 49.8034 H 50 H 1.2805 41.7212 49.5127 H @BOND 1 1 4 1 2 1 5 2 3 1 7 1 4 2 5 1 5 2 6 2 6 2 9 1 7 3 4 2 8 3 6 1 9 3 8 1 10 4 27 1 11 7 10 1 12 9 17 1 13 10 11 1 14 11 12 1 15 11 16 1 16 12 13 1 17 13 14 1 18 14 15 1 19 15 16 1 20 17 21 2 21 17 22 1 22 18 19 1 23 18 22 2 24 19 20 2 25 19 24 1 26 20 21 1 27 23 24 am 28 24 25 2 29 24 26 2 30 27 28 2 31 8 29 1 32 8 30 1 33 9 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 15 42 1 45 16 43 1 46 16 44 1 47 18 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 23 50 1 @PROPERTY_DATA Total_Score | 9.1894 Crash | -0.6639 Polar | 4.3162 FragIndex | 1 FragRMSD | 0.615