@MOLECULE BindingDB_7127 30 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5869 45.9770 22.3476 C 2 C 12.8447 46.0214 23.5137 C 3 C 11.6522 46.6620 23.1999 C 4 N 12.8391 46.5613 21.3990 N 5 N 11.7129 46.9775 21.8937 N 6 N 10.5788 46.9593 23.9742 N 7 C 10.3146 46.5406 25.2071 C 8 O 11.0353 45.7235 25.7771 O 9 C 14.9562 45.4590 22.2045 C 10 C 15.3637 44.1271 22.8590 C 11 C 15.0753 44.1826 21.3595 C 12 C 9.1612 46.9530 25.8650 C 13 C 8.6726 48.2798 25.7325 C 14 C 8.4368 46.0507 26.6906 C 15 C 7.2683 46.4595 27.3549 C 16 C 6.7988 47.7755 27.2169 C 17 C 7.5030 48.6868 26.4053 C 18 H 13.1561 45.6853 24.4259 H 19 H 13.1093 46.6780 20.4747 H 20 H 9.8964 47.5102 23.5476 H 21 H 15.7611 46.1766 22.0270 H 22 H 16.4154 44.0221 23.1322 H 23 H 14.6027 43.6110 23.4536 H 24 H 14.1574 43.6654 21.0712 H 25 H 15.9560 44.1074 20.7163 H 26 H 9.1774 48.9700 25.1682 H 27 H 8.7491 45.0813 26.8009 H 28 H 6.7486 45.7904 27.9278 H 29 H 5.9412 48.0662 27.6877 H 30 H 7.1634 49.6431 26.3033 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 14 15 2 18 15 16 1 19 16 17 2 20 2 18 1 21 4 19 1 22 6 20 1 23 9 21 1 24 10 22 1 25 10 23 1 26 11 24 1 27 11 25 1 28 13 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 17 30 1 @PROPERTY_DATA Total_Score | 7.1771 Crash | -0.4544 Polar | 3.3956 FragIndex | 1 FragRMSD | 0.514 @MOLECULE BindingDB_7128 30 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.6026 45.9815 22.3737 C 2 C 12.8082 45.9037 23.5044 C 3 C 11.6318 46.5956 23.2099 C 4 N 12.9092 46.6809 21.4660 N 5 N 11.7617 47.0518 21.9523 N 6 N 10.5320 46.8560 23.9589 N 7 C 10.2294 46.4363 25.1845 C 8 O 10.9339 45.5910 25.7232 O 9 C 14.9670 45.4594 22.2001 C 10 C 15.3886 44.1220 22.8310 C 11 C 15.0755 44.1948 21.3337 C 12 C 9.1029 46.9128 25.8645 C 13 C 8.5139 48.1705 25.5485 C 14 C 8.5146 46.1650 26.9256 C 15 C 7.3803 46.6360 27.6072 C 16 C 6.8113 47.8763 27.2690 C 17 C 7.3885 48.6485 26.2388 C 18 Br 5.3017 48.4845 28.1696 Br 19 H 13.0708 45.4564 24.3804 H 20 H 13.2283 46.9008 20.5769 H 21 H 9.8803 47.4356 23.5351 H 22 H 15.7712 46.1645 21.9976 H 23 H 16.4477 44.0096 23.0784 H 24 H 14.6461 43.6047 23.4430 H 25 H 14.1623 43.6742 21.0538 H 26 H 15.9513 44.0892 20.6986 H 27 H 8.9162 48.7749 24.8243 H 28 H 8.8983 45.2524 27.1956 H 29 H 6.9638 46.0729 28.3534 H 30 H 6.9976 49.5579 26.0006 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 14 15 2 18 15 16 1 19 16 17 2 20 16 18 1 21 2 19 1 22 4 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 17 30 1 @PROPERTY_DATA Total_Score | 7.3518 Crash | -0.5120 Polar | 3.3072 FragIndex | 1 FragRMSD | 0.526 @MOLECULE BindingDB_7129 30 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5917 45.9925 22.3598 C 2 C 12.8197 45.9226 23.5080 C 3 C 11.6305 46.5893 23.2240 C 4 N 12.8696 46.6744 21.4613 N 5 N 11.7262 47.0317 21.9561 N 6 N 10.5380 46.8405 23.9882 N 7 C 10.2694 46.4271 25.2253 C 8 O 11.0149 45.6226 25.7731 O 9 C 14.9635 45.4866 22.1771 C 10 C 15.3766 44.1452 22.8051 C 11 C 15.0875 44.2285 21.3028 C 12 C 9.1285 46.8598 25.9169 C 13 C 8.4526 48.0604 25.5671 C 14 C 8.6162 46.1189 27.0219 C 15 C 7.4713 46.5427 27.7220 C 16 C 6.8169 47.7310 27.3523 C 17 C 7.3161 48.4929 26.2744 C 18 Cl 5.4334 48.2342 28.1914 Cl 19 H 13.0996 45.4965 24.3900 H 20 H 13.1634 46.8858 20.5625 H 21 H 9.8626 47.3927 23.5647 H 22 H 15.7611 46.2118 21.9977 H 23 H 16.4332 44.0484 23.0727 H 24 H 14.6216 43.6124 23.3888 H 25 H 14.1709 43.7195 20.9978 H 26 H 15.9725 44.1512 20.6701 H 27 H 8.7950 48.6532 24.8043 H 28 H 9.0580 45.2406 27.3150 H 29 H 7.1156 45.9783 28.5015 H 30 H 6.8527 49.3620 25.9985 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 14 15 2 18 15 16 1 19 16 17 2 20 16 18 1 21 2 19 1 22 4 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 17 30 1 @PROPERTY_DATA Total_Score | 6.9691 Crash | -0.5857 Polar | 3.3710 FragIndex | 1 FragRMSD | 0.539 @MOLECULE BindingDB_7130 34 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.3760 45.8744 22.2250 C 2 C 12.6224 45.7351 23.3791 C 3 C 11.5004 46.5538 23.2143 C 4 N 12.6985 46.7214 21.4386 N 5 N 11.6051 47.1268 22.0072 N 6 N 10.4356 46.8453 24.0069 N 7 C 10.1633 46.3986 25.2296 C 8 O 10.9201 45.6056 25.7881 O 9 C 14.6551 45.2634 21.8203 C 10 C 15.8315 45.4409 22.8018 C 11 C 15.2938 44.0388 22.4961 C 12 C 9.0410 46.8436 25.9483 C 13 C 8.6582 48.2121 25.9676 C 14 C 8.2872 45.9523 26.7662 C 15 C 7.1951 46.3905 27.5468 C 16 C 6.8298 47.7587 27.5435 C 17 C 7.5729 48.6596 26.7686 C 18 O 5.8000 48.1390 28.3727 O 19 C 4.5703 48.5040 27.7304 C 20 H 12.8536 45.1566 24.1895 H 21 H 12.9855 46.9927 20.5535 H 22 H 9.7860 47.4579 23.6138 H 23 H 14.9559 45.4228 20.7848 H 24 H 16.8105 45.6493 22.3587 H 25 H 15.6362 45.7671 23.8235 H 26 H 14.7353 43.5624 23.3053 H 27 H 15.9266 43.4272 21.8528 H 28 H 9.1639 48.9162 25.4241 H 29 H 8.5293 44.9517 26.8080 H 30 H 6.6816 45.7240 28.1406 H 31 H 7.3761 49.6594 26.7869 H 32 H 4.6513 49.5079 27.2838 H 33 H 3.7667 48.5376 28.4861 H 34 H 4.2816 47.7800 26.9515 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 14 15 2 18 15 16 1 19 16 17 2 20 16 18 1 21 18 19 1 22 2 20 1 23 4 21 1 24 6 22 1 25 9 23 1 26 10 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 13 28 1 31 14 29 1 32 15 30 1 33 17 31 1 34 19 32 1 35 19 33 1 36 19 34 1 @PROPERTY_DATA Total_Score | 7.8507 Crash | -0.4966 Polar | 3.3844 FragIndex | 1 FragRMSD | 0.170 @MOLECULE BindingDB_7131 32 34 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5513 45.9716 22.3444 C 2 C 12.7699 45.8616 23.4702 C 3 C 11.6273 46.6366 23.2338 C 4 N 12.8652 46.7499 21.4737 N 5 N 11.7616 47.1633 21.9992 N 6 N 10.5540 46.9078 24.0222 N 7 C 10.2739 46.4596 25.2445 C 8 O 10.9873 45.5950 25.7406 O 9 C 14.9002 45.4207 22.1265 C 10 C 15.2901 44.0709 22.7659 C 11 C 14.9603 44.1460 21.2693 C 12 C 9.1840 46.9338 25.9907 C 13 C 8.4423 48.0838 25.5979 C 14 C 8.8093 46.3122 27.2107 C 15 C 7.7735 46.8202 28.0172 C 16 C 7.0655 47.9903 27.6358 C 17 C 7.4130 48.5998 26.4061 C 18 C 6.0769 48.5506 28.4821 C 19 O 5.8192 48.0325 29.7046 O 20 O 5.4018 49.6785 28.1479 O 21 H 13.0256 45.3681 24.3295 H 22 H 13.1912 47.0100 20.6003 H 23 H 9.9050 47.5181 23.6294 H 24 H 15.7239 46.1146 21.9379 H 25 H 16.3420 43.9075 22.9903 H 26 H 14.5348 43.5651 23.3670 H 27 H 14.0166 43.6600 21.0218 H 28 H 15.8363 44.0242 20.6206 H 29 H 8.6655 48.5850 24.7353 H 30 H 9.3044 45.4761 27.5433 H 31 H 7.5675 46.3336 28.8905 H 32 H 6.9184 49.4392 26.0892 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 14 15 2 18 15 16 1 19 16 17 2 20 16 18 1 21 18 19 2 22 18 20 1 23 2 21 1 24 4 22 1 25 6 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 17 32 1 @PROPERTY_DATA Total_Score | 6.6667 Crash | -0.3605 Polar | 3.2386 FragIndex | 1 FragRMSD | 0.606 @MOLECULE BindingDB_7132 34 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5878 45.9844 22.3405 C 2 C 12.8307 45.8850 23.4882 C 3 C 11.6519 46.5930 23.2483 C 4 N 12.8693 46.7168 21.4692 N 5 N 11.7396 47.0797 21.9970 N 6 N 10.5925 46.8530 24.0523 N 7 C 10.3445 46.4183 25.2834 C 8 O 11.0990 45.5994 25.7908 O 9 C 14.9387 45.4539 22.1073 C 10 C 15.3827 44.1316 22.7588 C 11 C 15.0044 44.1581 21.2739 C 12 C 9.2388 46.8609 26.0307 C 13 C 8.4299 47.9553 25.6110 C 14 C 8.8878 46.2397 27.2667 C 15 C 7.7944 46.6783 28.0278 C 16 C 6.9749 47.7552 27.5878 C 17 C 7.3275 48.3919 26.3653 C 18 C 5.8794 48.1707 28.3394 C 19 O 5.7728 47.9029 29.5303 O 20 N 4.8560 48.7959 27.8039 N 21 H 13.1285 45.4284 24.3510 H 22 H 13.1647 46.9610 20.5786 H 23 H 9.9097 47.4197 23.6580 H 24 H 15.7335 46.1620 21.8786 H 25 H 16.4487 44.0184 22.9664 H 26 H 14.6667 43.6352 23.4120 H 27 H 14.0668 43.6495 21.0568 H 28 H 15.8488 44.0348 20.5815 H 29 H 8.6546 48.4724 24.7542 H 30 H 9.4357 45.4465 27.6266 H 31 H 7.5821 46.1865 28.9014 H 32 H 6.7954 49.2076 26.0308 H 33 H 4.1021 49.0447 28.3568 H 34 H 4.8376 49.0069 26.8550 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 14 15 2 18 15 16 1 19 16 17 2 20 16 18 1 21 18 19 2 22 18 20 am 23 2 21 1 24 4 22 1 25 6 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 17 32 1 35 20 33 1 36 20 34 1 @PROPERTY_DATA Total_Score | 8.0637 Crash | -0.5137 Polar | 4.3865 FragIndex | 1 FragRMSD | 0.601 @MOLECULE BindingDB_7133 30 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5420 45.9426 22.3312 C 2 C 12.8025 45.9381 23.5002 C 3 C 11.6383 46.6563 23.2283 C 4 N 12.8267 46.6326 21.4291 N 5 N 11.7123 47.0589 21.9442 N 6 N 10.5764 46.9543 24.0208 N 7 C 10.3101 46.5045 25.2453 C 8 O 11.0125 45.6499 25.7763 O 9 C 14.8992 45.4047 22.1460 C 10 C 15.2746 44.0342 22.7402 C 11 C 14.9946 44.1691 21.2432 C 12 C 9.1626 46.9221 25.9051 C 13 C 8.7381 48.2755 25.8529 C 14 C 8.3996 46.0018 26.6686 C 15 C 7.2388 46.4122 27.3436 C 16 C 6.8326 47.7550 27.2825 C 17 C 7.5856 48.6910 26.5473 C 18 Br 7.0651 50.4790 26.5117 Br 19 H 13.0909 45.5254 24.3846 H 20 H 13.1100 46.8035 20.5191 H 21 H 9.9123 47.5431 23.6214 H 22 H 15.7175 46.1112 22.0012 H 23 H 16.3261 43.8982 23.0125 H 24 H 14.5044 43.4972 23.3021 H 25 H 14.0652 43.6934 20.9263 H 26 H 15.8780 44.0897 20.6079 H 27 H 9.2813 48.9737 25.3391 H 28 H 8.6678 45.0169 26.7181 H 29 H 6.6849 45.7316 27.8706 H 30 H 5.9842 48.0513 27.7710 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 14 15 2 18 15 16 1 19 16 17 2 20 17 18 1 21 2 19 1 22 4 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 16 30 1 @PROPERTY_DATA Total_Score | 7.0972 Crash | -0.6183 Polar | 3.3654 FragIndex | 1 FragRMSD | 0.545 @MOLECULE BindingDB_7134 30 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.3990 45.7603 22.2060 C 2 C 12.5938 45.6409 23.3321 C 3 C 11.5512 46.5541 23.1648 C 4 N 12.8137 46.6849 21.4280 N 5 N 11.7459 47.1636 21.9816 N 6 N 10.4952 46.9006 23.9429 N 7 C 10.1275 46.4332 25.1382 C 8 O 10.7686 45.5154 25.6364 O 9 C 14.6452 45.0571 21.8380 C 10 C 15.8455 45.3422 22.7619 C 11 C 15.2548 43.9280 22.6882 C 12 C 9.0299 46.9503 25.8551 C 13 C 8.5068 46.2662 26.9901 C 14 C 8.4083 48.1837 25.5059 C 15 C 7.3336 48.7032 26.2536 C 16 C 6.8412 48.0122 27.3670 C 17 C 7.4358 46.7890 27.7390 C 18 Cl 6.8595 45.9614 29.1033 Cl 19 H 12.7558 45.0235 24.1323 H 20 H 13.1595 46.9693 20.5716 H 21 H 9.9304 47.5896 23.5670 H 22 H 14.9315 45.0643 20.7782 H 23 H 16.8214 45.4467 22.2824 H 24 H 15.6729 45.8457 23.7143 H 25 H 14.6750 43.6053 23.5565 H 26 H 15.8500 43.1973 22.1357 H 27 H 8.9057 45.3718 27.2843 H 28 H 8.7391 48.7391 24.7142 H 29 H 6.9155 49.5992 25.9795 H 30 H 6.0665 48.4023 27.9058 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 14 15 2 18 15 16 1 19 16 17 2 20 17 18 1 21 2 19 1 22 4 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 13 27 1 30 14 28 1 31 15 29 1 32 16 30 1 @PROPERTY_DATA Total_Score | 6.2890 Crash | -0.8021 Polar | 3.3761 FragIndex | 1 FragRMSD | 0.238 @MOLECULE BindingDB_7136 33 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5528 45.9857 22.3912 C 2 C 12.7751 45.9275 23.5360 C 3 C 11.6017 46.6180 23.2485 C 4 N 12.8466 46.6786 21.4883 N 5 N 11.7101 47.0607 21.9823 N 6 N 10.5127 46.8867 24.0111 N 7 C 10.2118 46.4281 25.2238 C 8 O 10.8978 45.5595 25.7498 O 9 C 14.9182 45.4674 22.2035 C 10 C 15.3264 44.0972 22.7749 C 11 C 15.0232 44.2439 21.2783 C 12 C 9.0778 46.8793 25.9030 C 13 C 8.6416 48.2260 25.8009 C 14 C 8.3454 46.0082 26.7473 C 15 C 7.2279 46.4632 27.4630 C 16 C 6.8241 47.8042 27.3586 C 17 C 7.5285 48.7114 26.5324 C 18 C 7.1459 50.1503 26.4313 C 19 F 6.0640 50.5111 27.1996 F 20 F 8.1950 50.9457 26.8277 F 21 F 6.8284 50.4649 25.1332 F 22 H 13.0438 45.4934 24.4189 H 23 H 13.1515 46.8821 20.5912 H 24 H 9.8579 47.4766 23.6041 H 25 H 15.7270 46.1868 22.0529 H 26 H 16.3821 43.9818 23.0294 H 27 H 14.5745 43.5490 23.3517 H 28 H 14.0972 43.7531 20.9643 H 29 H 15.9017 44.1859 20.6320 H 30 H 9.1656 48.8820 25.2118 H 31 H 8.6131 45.0243 26.8399 H 32 H 6.7065 45.8179 28.0615 H 33 H 6.0124 48.1082 27.8997 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 14 15 2 18 15 16 1 19 16 17 2 20 17 18 1 21 18 19 1 22 18 20 1 23 18 21 1 24 2 22 1 25 4 23 1 26 6 24 1 27 9 25 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 13 30 1 33 14 31 1 34 15 32 1 35 16 33 1 @PROPERTY_DATA Total_Score | 7.4141 Crash | -0.6701 Polar | 3.3667 FragIndex | 1 FragRMSD | 0.531 @MOLECULE BindingDB_7137 30 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.6744 45.9663 22.2582 C 2 C 12.9659 46.0514 23.4416 C 3 C 11.7600 46.6822 23.1362 C 4 N 12.9138 46.5503 21.3206 N 5 N 11.7893 46.9684 21.8207 N 6 N 10.6910 46.9899 23.9168 N 7 C 10.5149 46.7445 25.2175 C 8 O 11.3869 46.1488 25.8326 O 9 C 15.0141 45.3837 22.0713 C 10 C 15.3370 44.0224 22.7117 C 11 C 15.0796 44.1152 21.2070 C 12 C 9.3654 47.1681 25.9045 C 13 C 8.8635 46.5154 27.0752 C 14 C 8.6565 48.3148 25.4553 C 15 C 7.4895 48.7626 26.0897 C 16 C 6.9873 48.0790 27.2077 C 17 C 7.6825 46.9661 27.6965 C 18 Br 9.6615 45.0332 27.8824 Br 19 H 13.2831 45.7134 24.3442 H 20 H 13.1734 46.6493 20.3893 H 21 H 9.9644 47.4372 23.4610 H 22 H 15.8588 46.0554 21.9165 H 23 H 16.3792 43.8559 22.9955 H 24 H 14.5427 43.5155 23.2735 H 25 H 14.1345 43.6659 20.8894 H 26 H 15.9671 43.9723 20.5919 H 27 H 9.0005 48.8709 24.6685 H 28 H 7.0076 49.5978 25.7473 H 29 H 6.1352 48.4024 27.6693 H 30 H 7.3228 46.4816 28.5244 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 13 18 1 18 14 15 2 19 15 16 1 20 16 17 2 21 2 19 1 22 4 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 17 30 1 @PROPERTY_DATA Total_Score | 5.8377 Crash | -1.5930 Polar | 3.2974 FragIndex | 1 FragRMSD | 0.656 @MOLECULE BindingDB_7138 30 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.6393 46.0016 22.2686 C 2 C 12.9275 46.0362 23.4553 C 3 C 11.7056 46.6342 23.1631 C 4 N 12.8482 46.5516 21.3338 N 5 N 11.7166 46.9345 21.8544 N 6 N 10.6439 46.9231 23.9633 N 7 C 10.4824 46.6652 25.2607 C 8 O 11.3523 46.0498 25.8634 O 9 C 14.9976 45.4688 22.0904 C 10 C 15.3807 44.1443 22.7717 C 11 C 15.1094 44.1807 21.2662 C 12 C 9.3379 47.0845 25.9650 C 13 C 8.8498 46.4450 27.1483 C 14 C 8.6209 48.2256 25.5092 C 15 C 7.4635 48.6823 26.1560 C 16 C 6.9704 48.0032 27.2814 C 17 C 7.6705 46.8954 27.7743 C 18 Cl 9.5936 45.1007 27.8832 Cl 19 H 13.2761 45.7044 24.3545 H 20 H 13.0853 46.6666 20.4029 H 21 H 9.9026 47.3626 23.5159 H 22 H 15.8104 46.1754 21.9104 H 23 H 16.4290 44.0020 23.0372 H 24 H 14.6142 43.6167 23.3447 H 25 H 14.1775 43.6909 20.9706 H 26 H 15.9977 44.0669 20.6447 H 27 H 8.9561 48.7683 24.7062 H 28 H 6.9799 49.5137 25.8121 H 29 H 6.1184 48.3245 27.7416 H 30 H 7.3069 46.4175 28.6061 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 13 18 1 18 14 15 2 19 15 16 1 20 16 17 2 21 2 19 1 22 4 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 10 24 1 27 11 25 1 28 11 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 17 30 1 @PROPERTY_DATA Total_Score | 6.0499 Crash | -1.2998 Polar | 3.3359 FragIndex | 1 FragRMSD | 0.606 @MOLECULE BindingDB_7140 30 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.4145 45.8685 22.1813 C 2 C 12.6533 45.6772 23.3322 C 3 C 11.4881 46.4483 23.2031 C 4 N 12.6983 46.7138 21.4208 N 5 N 11.5869 47.0435 22.0000 N 6 N 10.4336 46.6622 24.0525 N 7 C 10.3131 46.3076 25.3432 C 8 O 11.2505 45.6830 25.8356 O 9 C 14.7019 45.2637 21.7630 C 10 C 15.8991 45.3950 22.7223 C 11 C 15.2920 44.0144 22.4456 C 12 C 9.2048 46.6454 26.1727 C 13 C 8.3517 47.7545 25.8646 C 14 C 8.8783 45.9374 27.3775 C 15 C 7.7159 46.2217 28.1213 C 16 C 6.8445 47.2427 27.7196 C 17 C 7.1731 48.0283 26.5999 C 18 Cl 8.7805 48.9276 24.7195 Cl 19 Cl 9.8393 44.7126 28.0711 Cl 20 H 12.9036 45.0576 24.1052 H 21 H 12.9747 47.0346 20.5504 H 22 H 9.6900 47.1952 23.6915 H 23 H 14.9675 45.3362 20.7080 H 24 H 16.8728 45.5709 22.2590 H 25 H 15.7134 45.7624 23.7349 H 26 H 14.8013 43.5831 23.3182 H 27 H 15.9079 43.3658 21.8161 H 28 H 7.4820 45.6850 28.9686 H 29 H 5.9958 47.4366 28.2501 H 30 H 6.5652 48.8198 26.3549 H @BOND 1 1 2 2 2 1 4 1 3 1 9 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 12 1 11 9 10 1 12 9 11 1 13 10 11 1 14 12 13 2 15 12 14 1 16 13 17 1 17 13 18 1 18 14 15 2 19 14 19 1 20 15 16 1 21 16 17 2 22 2 20 1 23 4 21 1 24 6 22 1 25 9 23 1 26 10 24 1 27 10 25 1 28 11 26 1 29 11 27 1 30 15 28 1 31 16 29 1 32 17 30 1 @PROPERTY_DATA Total_Score | 5.0258 Crash | -2.0636 Polar | 3.3912 FragIndex | 1 FragRMSD | 0.441 @MOLECULE BindingDB_7142 33 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5589 45.8139 22.2575 C 2 C 12.8036 45.7757 23.4277 C 3 C 11.6352 46.4919 23.1655 C 4 N 12.8247 46.4962 21.3664 N 5 N 11.7153 46.9159 21.8911 N 6 N 10.5740 46.8043 23.9458 N 7 C 10.2776 46.3948 25.1730 C 8 O 10.9767 45.5507 25.7238 O 9 C 9.1481 46.8758 25.8428 C 10 C 8.7005 48.2131 25.6724 C 11 C 8.4126 46.0404 26.7325 C 12 C 7.2789 46.5179 27.4161 C 13 C 6.8594 47.8460 27.2289 C 14 C 7.5714 48.6972 26.3578 C 15 C 14.9251 45.2869 21.9993 C 16 C 16.0323 45.8439 22.9212 C 17 C 16.3551 44.4188 23.4059 C 18 C 15.2516 43.8539 22.4849 C 19 Br 5.3611 48.4780 28.1247 Br 20 H 13.0852 45.3532 24.3095 H 21 H 13.1104 46.6906 20.4594 H 22 H 9.9199 47.3869 23.5344 H 23 H 9.2090 48.8583 25.0608 H 24 H 8.6945 45.0676 26.8808 H 25 H 6.7560 45.8927 28.0375 H 26 H 7.2667 49.6684 26.2236 H 27 H 15.2095 45.4140 20.9512 H 28 H 16.8627 46.2992 22.3762 H 29 H 15.6685 46.4813 23.7312 H 30 H 17.3591 44.0765 23.1338 H 31 H 16.1414 44.2715 24.4755 H 32 H 14.4374 43.3679 23.0345 H 33 H 15.6513 43.2145 21.6894 H @BOND 1 1 2 2 2 1 4 1 3 1 15 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 1 11 9 10 2 12 9 11 1 13 10 14 1 14 11 12 2 15 12 13 1 16 13 14 2 17 13 19 1 18 15 16 1 19 15 18 1 20 16 17 1 21 17 18 1 22 2 20 1 23 4 21 1 24 6 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 16 29 1 32 17 30 1 33 17 31 1 34 18 32 1 35 18 33 1 @PROPERTY_DATA Total_Score | 8.2833 Crash | -0.6315 Polar | 3.3301 FragIndex | 1 FragRMSD | 0.124 @MOLECULE BindingDB_7149 35 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.5834 45.9615 22.3706 C 2 C 12.7990 45.8544 23.5119 C 3 C 11.6409 46.5868 23.2548 C 4 N 12.8714 46.6766 21.4890 N 5 N 11.7403 47.0556 21.9981 N 6 N 10.5586 46.8747 24.0175 N 7 C 10.2667 46.4580 25.2480 C 8 O 10.9706 45.6311 25.8135 O 9 C 9.1249 46.9304 25.9090 C 10 C 8.6643 48.2657 25.7411 C 11 C 8.3927 46.0871 26.7844 C 12 C 7.2384 46.5424 27.4463 C 13 C 6.7955 47.8621 27.2594 C 14 C 7.5109 48.7245 26.4101 C 15 Br 5.2544 48.4536 28.1128 Br 16 C 14.9069 45.3648 22.0745 C 17 C 15.9457 45.5849 23.2112 C 18 C 14.7501 43.8591 21.7015 C 19 C 15.8610 43.3631 20.7441 C 20 H 13.0550 45.3654 24.3722 H 21 H 13.1582 46.8747 20.5868 H 22 H 9.9014 47.4492 23.5932 H 23 H 9.1739 48.9281 25.1479 H 24 H 8.6809 45.1134 26.9285 H 25 H 6.7139 45.9046 28.0513 H 26 H 7.1896 49.6859 26.2690 H 27 H 15.2839 45.8962 21.1970 H 28 H 16.0276 46.6424 23.4536 H 29 H 16.9335 45.2359 22.9006 H 30 H 15.6558 45.0400 24.1125 H 31 H 14.7509 43.2426 22.6054 H 32 H 13.7980 43.6769 21.1881 H 33 H 15.7791 43.9019 19.7993 H 34 H 15.7557 42.2971 20.5406 H 35 H 16.8456 43.5387 21.1760 H @BOND 1 1 2 2 2 1 4 1 3 1 16 1 4 2 3 1 5 3 5 2 6 3 6 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 1 11 9 10 2 12 9 11 1 13 10 14 1 14 11 12 2 15 12 13 1 16 13 14 2 17 13 15 1 18 16 17 1 19 16 18 1 20 18 19 1 21 2 20 1 22 4 21 1 23 6 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 18 31 1 33 18 32 1 34 19 33 1 35 19 34 1 36 19 35 1 @PROPERTY_DATA Total_Score | 8.0633 Crash | -1.7367 Polar | 3.3327 FragIndex | 1 FragRMSD | 0.186