@MOLECULE BindingDB_4567 36 38 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.3199 -36.9785 30.0302 C 2 C 5.2488 -35.8415 30.4411 C 3 C 5.3786 -37.2821 28.5865 C 4 C 6.7391 -37.5960 28.8830 C 5 C 7.4217 -38.4840 28.0102 C 6 C 6.7788 -39.0154 26.8634 C 7 C 5.4346 -38.6853 26.6028 C 8 C 4.7365 -37.8264 27.4608 C 9 N 6.5423 -36.1191 30.7488 N 10 N 4.6769 -36.4254 29.3681 N 11 N 8.6139 -37.2089 30.4073 N 12 C 9.3608 -36.7269 31.4609 C 13 C 11.6338 -36.3846 32.3643 C 14 C 10.7699 -36.8798 31.3634 C 15 C 8.8527 -36.1125 32.6376 C 16 C 9.7145 -35.6079 33.6338 C 17 C 11.1058 -35.7353 33.4922 C 18 Br 9.0244 -34.7544 35.1420 Br 19 N 7.4076 -39.7904 25.9360 N 20 C 8.6515 -39.6590 25.4948 C 21 O 9.4178 -38.8168 25.9519 O 22 C 9.1393 -40.5820 24.6391 C 23 C 9.3118 -40.3648 23.3289 C 24 H 4.7092 -35.1968 31.0225 H 25 H 8.4049 -38.7218 28.1783 H 26 H 4.9525 -39.0679 25.7867 H 27 H 3.7641 -37.5874 27.2475 H 28 H 9.1083 -37.7871 29.8118 H 29 H 12.6472 -36.4851 32.2648 H 30 H 11.1861 -37.3327 30.5440 H 31 H 7.8517 -36.0252 32.7999 H 32 H 11.7334 -35.3585 34.2082 H 33 H 6.9294 -40.5899 25.6506 H 34 H 9.3814 -41.4764 25.0025 H 35 H 9.6554 -41.0967 22.7535 H 36 H 9.1134 -39.4848 22.9091 H @BOND 1 1 4 1 2 1 9 2 3 1 11 1 4 2 9 1 5 2 10 2 6 3 4 2 7 3 8 1 8 3 10 1 9 4 5 1 10 5 6 2 11 6 7 1 12 6 19 1 13 7 8 2 14 11 12 1 15 12 14 1 16 12 15 2 17 13 14 2 18 13 17 1 19 15 16 1 20 16 17 2 21 16 18 1 22 19 20 am 23 20 21 2 24 20 22 1 25 22 23 2 26 2 24 1 27 5 25 1 28 7 26 1 29 8 27 1 30 11 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 17 32 1 35 19 33 1 36 22 34 1 37 23 35 1 38 23 36 1 @PROPERTY_DATA Total_Score | 1.0645 Crash | -0.6982 Polar | 0.0001 FragIndex | 1 FragRMSD | 0.211 @MOLECULE BindingDB_4583 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C 7.2622 -36.8878 29.9659 C 2 C 5.1897 -35.8102 30.4531 C 3 C 5.2906 -37.2536 28.5925 C 4 C 6.6718 -37.5080 28.8256 C 5 C 7.3605 -38.3583 27.9202 C 6 C 6.6962 -38.9508 26.8182 C 7 C 5.3135 -38.7195 26.6530 C 8 C 4.6216 -37.8654 27.5197 C 9 N 6.4976 -36.0547 30.7237 N 10 N 4.5939 -36.4179 29.4042 N 11 N 8.5660 -37.1104 30.2822 N 12 C 9.3599 -36.6811 31.3203 C 13 C 11.6459 -36.6791 32.2288 C 14 C 10.7308 -37.0140 31.2145 C 15 C 8.9341 -35.9868 32.4813 C 16 C 9.8518 -35.6415 33.4961 C 17 C 11.2076 -35.9971 33.3749 C 18 Br 9.2660 -34.7209 35.0064 Br 19 N 7.2726 -39.7889 25.9076 N 20 C 8.5224 -39.8562 25.4748 C 21 O 9.4170 -39.1010 25.8280 O 22 C 8.8006 -40.8115 24.5709 C 23 C 8.8666 -40.5835 23.2458 C 24 C 9.0729 -41.6549 22.2806 C 25 C 8.2691 -43.5900 20.9544 C 26 N 7.8757 -42.4873 21.8847 N 27 C 7.0195 -42.9891 22.9974 C 28 H 4.6546 -35.1755 31.0433 H 29 H 8.3497 -38.5674 28.0738 H 30 H 4.8027 -39.1634 25.8820 H 31 H 3.6279 -37.6890 27.3586 H 32 H 9.0347 -37.6713 29.6460 H 33 H 12.6288 -36.9380 32.1289 H 34 H 11.0744 -37.5115 30.3881 H 35 H 7.9537 -35.7404 32.6151 H 36 H 11.8740 -35.7680 34.1156 H 37 H 6.6568 -40.3921 25.4616 H 38 H 8.8683 -41.7449 24.9076 H 39 H 8.7820 -39.6504 22.9013 H 40 H 9.4643 -41.1996 21.3643 H 41 H 9.8829 -42.2962 22.6562 H 42 H 8.8443 -43.1976 20.1144 H 43 H 7.3908 -44.0895 20.5449 H 44 H 8.8815 -44.3373 21.4691 H 45 H 7.2438 -41.8718 21.3602 H 46 H 7.5838 -43.6277 23.6801 H 47 H 6.1636 -43.5529 22.6104 H 48 H 6.6074 -42.1458 23.5527 H @BOND 1 1 4 1 2 1 9 2 3 1 11 1 4 2 9 1 5 2 10 2 6 3 4 2 7 3 8 1 8 3 10 1 9 4 5 1 10 5 6 2 11 6 7 1 12 6 19 1 13 7 8 2 14 11 12 1 15 12 14 1 16 12 15 2 17 13 14 2 18 13 17 1 19 15 16 1 20 16 17 2 21 16 18 1 22 19 20 am 23 20 21 2 24 20 22 1 25 22 23 2 26 23 24 1 27 24 26 1 28 25 26 1 29 26 27 1 30 2 28 1 31 5 29 1 32 7 30 1 33 8 31 1 34 11 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 17 36 1 39 19 37 1 40 22 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 27 48 1 @PROPERTY_DATA Total_Score | 3.2732 Crash | -0.7907 Polar | 2.0726 FragIndex | 1 FragRMSD | 0.293 @MOLECULE BindingDB_31826 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 6.6841 -37.5342 28.8751 C 2 C 7.3726 -38.4070 27.9965 C 3 C 6.7160 -39.0397 26.9107 C 4 C 5.3409 -38.7854 26.7189 C 5 C 4.6422 -37.9076 27.5617 C 6 C 5.3061 -37.2792 28.6309 C 7 C 5.2328 -35.7212 30.4124 C 8 C 7.2878 -36.8640 29.9945 C 9 N 4.6270 -36.3838 29.4036 N 10 N 6.5364 -35.9719 30.6917 N 11 N 8.5732 -37.1239 30.3542 N 12 C 9.3258 -36.6934 31.4167 C 13 C 11.5851 -36.5770 32.3815 C 14 C 10.7135 -36.9691 31.3483 C 15 C 8.8292 -36.0478 32.5797 C 16 C 9.7044 -35.6380 33.6017 C 17 C 11.0833 -35.9045 33.5108 C 18 Br 9.0319 -34.7533 35.0972 Br 19 N 7.3173 -39.8430 25.9739 N 20 C 8.5679 -39.8688 25.5212 C 21 C 8.9233 -40.8455 24.5038 C 22 C 9.6875 -40.2234 23.3155 C 23 O 9.4509 -39.1468 25.9651 O 24 H 8.3690 -38.5519 28.1207 H 25 H 4.8382 -39.2242 25.9433 H 26 H 3.6568 -37.7156 27.3784 H 27 H 4.7145 -35.0478 30.9715 H 28 H 9.0436 -37.7250 29.7599 H 29 H 12.5839 -36.7845 32.3146 H 30 H 11.1071 -37.4517 30.5323 H 31 H 7.8302 -35.8847 32.7129 H 32 H 11.7154 -35.6232 34.2661 H 33 H 6.7477 -40.5427 25.6101 H 34 H 9.5446 -41.6402 24.9297 H 35 H 8.0110 -41.3244 24.1345 H 36 H 9.1055 -39.4221 22.8523 H 37 H 9.8833 -40.9857 22.5590 H 38 H 10.6409 -39.8192 23.6584 H @BOND 1 1 2 2 2 1 6 1 3 1 8 1 4 2 3 1 5 3 4 2 6 3 19 1 7 4 5 1 8 5 6 2 9 6 9 1 10 7 9 2 11 7 10 1 12 8 10 2 13 8 11 1 14 11 12 1 15 12 14 2 16 12 15 1 17 13 14 1 18 13 17 2 19 15 16 2 20 16 17 1 21 16 18 1 22 19 20 am 23 20 21 1 24 20 23 2 25 21 22 1 26 2 24 1 27 4 25 1 28 5 26 1 29 7 27 1 30 11 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 17 32 1 35 19 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 @PROPERTY_DATA Total_Score | 1.2020 Crash | -0.6888 Polar | 0.0001 FragIndex | 1 FragRMSD | 0.149