@MOLECULE BindingDB_50195198 61 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.9959 -2.4743 12.4131 C 2 C 12.2198 -1.4847 11.7582 C 3 C 12.7710 -0.6460 10.7708 C 4 C 14.3627 -2.5871 12.0367 C 5 C 14.9345 -1.7464 11.0543 C 6 C 14.1260 -0.7739 10.4185 C 7 N 14.6982 0.0332 9.4771 N 8 C 15.9815 -0.0747 9.1379 C 9 C 16.8209 -1.0227 9.7171 C 10 C 16.2802 -1.8217 10.6757 C 11 O 16.3629 0.7459 8.3166 O 12 C 18.1748 -1.1546 9.3398 C 13 N 18.8411 -0.3297 8.4991 N 14 C 19.1006 -2.1405 9.7299 C 15 C 20.3068 -1.8759 9.0965 C 16 C 20.1080 -0.7296 8.3363 C 17 C 21.1425 -0.1911 7.5561 C 18 C 22.3853 -0.8525 7.5357 C 19 C 22.5923 -2.0490 8.2755 C 20 C 21.5438 -2.5463 9.0898 C 21 C 23.8699 -2.8108 8.1463 C 22 N 23.8704 -4.0282 7.2504 N 23 C 24.2449 -5.2933 7.9548 C 24 C 24.5072 -6.4504 6.9569 C 25 C 23.3203 -6.6781 5.9743 C 26 C 22.8987 -5.3293 5.3201 C 27 C 22.6643 -4.2282 6.3842 C 28 C 23.6971 -7.7715 4.9311 C 29 N 22.7830 -7.8847 3.7838 N 30 C 12.4464 -3.3119 13.3955 C 31 O 13.1291 -4.1375 13.9868 O 32 N 11.1835 -3.2924 13.7630 N 33 H 11.2325 -1.3596 11.9903 H 34 H 12.1843 0.0550 10.3106 H 35 H 14.9603 -3.2867 12.4848 H 36 H 14.1593 0.7260 9.0585 H 37 H 16.8419 -2.4953 11.1379 H 38 H 18.4646 0.4428 8.0518 H 39 H 18.9392 -2.9378 10.3473 H 40 H 20.9858 0.6465 6.9938 H 41 H 23.1346 -0.4716 6.9513 H 42 H 21.6651 -3.3903 9.6525 H 43 H 24.6454 -2.1470 7.7508 H 44 H 24.2097 -3.0547 9.1595 H 45 H 24.6371 -3.8637 6.5920 H 46 H 25.1686 -5.1441 8.5235 H 47 H 23.4587 -5.5833 8.6584 H 48 H 25.4095 -6.2086 6.3878 H 49 H 24.7033 -7.3689 7.5197 H 50 H 22.4651 -7.0460 6.5530 H 51 H 23.6770 -4.9977 4.6278 H 52 H 21.9717 -5.4646 4.7569 H 53 H 21.8023 -4.4972 6.9992 H 54 H 22.4251 -3.3041 5.8528 H 55 H 24.6912 -7.5783 4.5202 H 56 H 23.7226 -8.7446 5.4283 H 57 H 21.8243 -8.0175 4.1124 H 58 H 23.0579 -8.6901 3.2145 H 59 H 22.8346 -7.0368 3.2132 H 60 H 10.8743 -3.8996 14.4549 H 61 H 10.5539 -2.6785 13.3576 H @BOND 1 1 2 2 2 1 4 1 3 1 30 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 25 28 1 33 26 27 1 34 28 29 1 35 30 31 2 36 30 32 am 37 2 33 1 38 3 34 1 39 4 35 1 40 7 36 1 41 10 37 1 42 13 38 1 43 14 39 1 44 17 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 32 60 1 65 32 61 1 @PROPERTY_DATA Total_Score | 9.4430 Crash | -0.5649 Polar | 4.6711 FragIndex | 1 FragRMSD | 0.186 @MOLECULE BindingDB_50195202 57 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.9828 -2.5494 12.2403 C 2 C 12.2178 -1.5068 11.6566 C 3 C 12.7693 -0.6335 10.7018 C 4 C 14.3425 -2.6588 11.8551 C 5 C 14.9139 -1.7806 10.9048 C 6 C 14.1158 -0.7731 10.3176 C 7 N 14.6863 0.0519 9.3893 N 8 C 15.9669 -0.0531 9.0385 C 9 C 16.8063 -1.0068 9.6024 C 10 C 16.2527 -1.8536 10.5100 C 11 O 16.3464 0.7659 8.2155 O 12 C 18.1764 -1.0951 9.2657 C 13 N 18.8487 -0.3068 8.3834 N 14 C 19.1169 -2.0214 9.7467 C 15 C 20.3209 -1.7798 9.1119 C 16 C 20.1302 -0.6950 8.2649 C 17 C 21.1803 -0.2342 7.4534 C 18 C 22.4203 -0.9105 7.4989 C 19 C 22.6164 -2.0307 8.3483 C 20 C 21.5517 -2.4515 9.1807 C 21 C 23.8707 -2.8257 8.2978 C 22 N 23.8598 -4.0177 7.3743 N 23 C 22.6375 -4.1269 6.5060 C 24 C 22.6836 -5.3584 5.5698 C 25 C 22.8698 -6.6567 6.3846 C 26 C 24.1417 -6.5579 7.2608 C 27 C 24.1145 -5.2834 8.1470 C 28 N 12.4205 -3.4227 13.1306 N 29 N 13.0235 -4.3826 13.7167 N 30 C 12.1825 -5.0001 14.4481 C 31 C 11.0190 -4.3981 14.3008 C 32 N 11.1963 -3.4323 13.4883 N 33 H 11.2421 -1.3742 11.9250 H 34 H 12.1873 0.1011 10.2902 H 35 H 14.9276 -3.3912 12.2656 H 36 H 14.1429 0.7433 8.9779 H 37 H 16.8009 -2.5682 10.9280 H 38 H 18.4570 0.4129 7.8646 H 39 H 18.9717 -2.7724 10.4185 H 40 H 21.0384 0.5554 6.8245 H 41 H 23.1771 -0.5973 6.8854 H 42 H 21.6387 -3.2695 9.7884 H 43 H 24.6785 -2.1531 7.9902 H 44 H 24.1239 -3.1611 9.3167 H 45 H 24.6528 -3.9031 6.7326 H 46 H 21.7365 -4.1713 7.1264 H 47 H 22.5566 -3.2555 5.8573 H 48 H 21.7564 -5.4151 4.9973 H 49 H 23.5125 -5.2485 4.8658 H 50 H 21.9957 -6.8208 7.0228 H 51 H 22.9560 -7.5082 5.7078 H 52 H 24.2158 -7.4465 7.8974 H 53 H 25.0254 -6.5292 6.6200 H 54 H 25.0813 -5.2127 8.6571 H 55 H 23.3472 -5.4189 8.9150 H 56 H 12.3717 -5.7864 15.0228 H 57 H 10.1625 -4.6489 14.7339 H @BOND 1 1 2 2 2 1 4 1 3 1 28 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 28 29 1 34 28 32 1 35 29 30 2 36 30 31 1 37 31 32 2 38 2 33 1 39 3 34 1 40 4 35 1 41 7 36 1 42 10 37 1 43 13 38 1 44 14 39 1 45 17 40 1 46 18 41 1 47 20 42 1 48 21 43 1 49 21 44 1 50 22 45 1 51 23 46 1 52 23 47 1 53 24 48 1 54 24 49 1 55 25 50 1 56 25 51 1 57 26 52 1 58 26 53 1 59 27 54 1 60 27 55 1 61 30 56 1 62 31 57 1 @PROPERTY_DATA Total_Score | 8.0074 Crash | -0.5751 Polar | 2.1227 FragIndex | 1 FragRMSD | 0.129 @MOLECULE BindingDB_50195203 58 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.1749 -2.5336 12.6328 C 2 C 12.3513 -1.5062 12.1262 C 3 C 12.8351 -0.6702 11.0924 C 4 C 14.4744 -2.7168 12.1236 C 5 C 14.9723 -1.8677 11.1124 C 6 C 14.1414 -0.8416 10.5916 C 7 N 14.6593 -0.0176 9.6302 N 8 C 15.9167 -0.1283 9.1992 C 9 C 16.7803 -1.1021 9.6968 C 10 C 16.2756 -1.9613 10.6210 C 11 O 16.2570 0.7052 8.3734 O 12 C 18.1316 -1.1901 9.2870 C 13 N 18.7440 -0.3873 8.3792 N 14 C 19.1077 -2.1088 9.7106 C 15 C 20.2816 -1.8440 9.0227 C 16 C 20.0214 -0.7537 8.1995 C 17 C 21.0143 -0.2429 7.3489 C 18 C 22.2599 -0.9059 7.2960 C 19 C 22.5256 -2.0484 8.1014 C 20 C 21.5339 -2.4848 9.0137 C 21 C 23.8080 -2.7935 7.9805 C 22 N 23.7019 -4.2988 7.9474 N 23 C 22.5977 -4.8785 7.1175 C 24 C 22.8770 -4.7678 5.5983 C 25 C 24.2222 -5.4505 5.2056 C 26 C 25.3809 -4.9553 6.1286 C 27 C 25.0095 -4.9702 7.6396 C 28 C 24.1617 -7.0057 5.1340 C 29 N 23.1516 -7.5009 4.1981 N 30 C 11.1712 -1.3084 12.6416 C 31 N 10.1349 -1.1350 13.1097 N 32 H 12.8455 -3.1460 13.3850 H 33 H 12.2489 0.0856 10.7188 H 34 H 15.0578 -3.4607 12.5156 H 35 H 14.1015 0.6876 9.2639 H 36 H 16.8456 -2.6799 10.9979 H 37 H 18.3172 0.3289 7.8861 H 38 H 19.0043 -2.8572 10.3965 H 39 H 20.8313 0.5756 6.7654 H 40 H 22.9647 -0.5627 6.6410 H 41 H 21.6943 -3.2860 9.6274 H 42 H 24.3345 -2.4452 7.0873 H 43 H 24.4204 -2.5186 8.8389 H 44 H 23.4796 -4.5655 8.9115 H 45 H 22.4756 -5.9375 7.3835 H 46 H 21.6521 -4.3854 7.3540 H 47 H 22.0453 -5.2067 5.0433 H 48 H 22.9189 -3.7089 5.3312 H 49 H 24.4535 -5.1164 4.1823 H 50 H 26.2734 -5.5676 5.9702 H 51 H 25.6471 -3.9358 5.8376 H 52 H 25.8237 -4.5050 8.2068 H 53 H 24.9583 -6.0077 7.9790 H 54 H 25.1290 -7.3867 4.8044 H 55 H 23.9589 -7.4340 6.1212 H 56 H 22.2314 -7.4656 4.6368 H 57 H 23.3663 -8.4670 3.9374 H 58 H 23.1422 -6.9151 3.3517 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 30 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 25 28 1 33 26 27 1 34 28 29 1 35 30 31 3 36 1 32 1 37 3 33 1 38 4 34 1 39 7 35 1 40 10 36 1 41 13 37 1 42 14 38 1 43 17 39 1 44 18 40 1 45 20 41 1 46 21 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 @PROPERTY_DATA Total_Score | 8.5079 Crash | -0.5692 Polar | 4.5707 FragIndex | 1 FragRMSD | 1.154 @MOLECULE BindingDB_50195206 57 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.9935 -2.3811 12.3344 C 2 C 12.2184 -1.3834 11.7163 C 3 C 12.7854 -0.5568 10.7287 C 4 C 14.3439 -2.5536 11.9740 C 5 C 14.9284 -1.7226 10.9906 C 6 C 14.1373 -0.7225 10.3688 C 7 N 14.7240 0.0718 9.4257 N 8 C 16.0038 -0.0576 9.0849 C 9 C 16.8300 -1.0145 9.6685 C 10 C 16.2680 -1.8251 10.6084 C 11 O 16.3908 0.7490 8.2527 O 12 C 18.1922 -1.1474 9.3169 C 13 N 18.8914 -0.2884 8.5329 N 14 C 19.0959 -2.1645 9.6742 C 15 C 20.3179 -1.8894 9.0819 C 16 C 20.1561 -0.7006 8.3815 C 17 C 21.2173 -0.1263 7.6679 C 18 C 22.4509 -0.8068 7.6374 C 19 C 22.6181 -2.0517 8.3040 C 20 C 21.5445 -2.5769 9.0675 C 21 C 23.8935 -2.8188 8.1767 C 22 N 23.8984 -4.0363 7.2782 N 23 C 24.2818 -5.3082 7.9687 C 24 C 24.5594 -6.4497 6.9580 C 25 C 23.3723 -6.6800 5.9758 C 26 C 22.9303 -5.3338 5.3322 C 27 C 22.6985 -4.2321 6.3997 C 28 C 23.7607 -7.7629 4.9183 C 29 N 22.7931 -7.9026 3.8218 N 30 H 12.5762 -2.9801 13.0506 H 31 H 11.2441 -1.2523 11.9935 H 32 H 12.2147 0.1676 10.2827 H 33 H 14.8946 -3.2815 12.4354 H 34 H 14.1903 0.7596 8.9932 H 35 H 16.8186 -2.5097 11.0692 H 36 H 18.5398 0.5180 8.1253 H 37 H 18.9110 -2.9822 10.2580 H 38 H 21.0897 0.7501 7.1614 H 39 H 23.2095 -0.4155 7.0754 H 40 H 21.6356 -3.4669 9.5632 H 41 H 24.6661 -2.1569 7.7752 H 42 H 24.2339 -3.0610 9.1891 H 43 H 24.6622 -3.8628 6.6234 H 44 H 25.2011 -5.1545 8.5406 H 45 H 23.4972 -5.6156 8.6659 H 46 H 25.4591 -6.1985 6.3876 H 47 H 24.7611 -7.3731 7.5076 H 48 H 22.5265 -7.0707 6.5539 H 49 H 23.6913 -4.9974 4.6246 H 50 H 21.9977 -5.4894 4.7819 H 51 H 21.8283 -4.5079 6.9999 H 52 H 22.4640 -3.3058 5.8702 H 53 H 24.7282 -7.5199 4.4697 H 54 H 23.8517 -8.7361 5.4138 H 55 H 21.8565 -8.0506 4.1999 H 56 H 23.0543 -8.7014 3.2419 H 57 H 22.8027 -7.0511 3.2509 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 3 6 2 5 4 5 2 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 11 2 12 9 10 2 13 9 12 1 14 12 13 1 15 12 14 2 16 13 16 1 17 14 15 1 18 15 16 2 19 15 20 1 20 16 17 1 21 17 18 2 22 18 19 1 23 19 20 2 24 19 21 1 25 21 22 1 26 22 23 1 27 22 27 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 28 1 32 26 27 1 33 28 29 1 34 1 30 1 35 2 31 1 36 3 32 1 37 4 33 1 38 7 34 1 39 10 35 1 40 13 36 1 41 14 37 1 42 17 38 1 43 18 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 @PROPERTY_DATA Total_Score | 8.8482 Crash | -0.5441 Polar | 4.6814 FragIndex | 1 FragRMSD | 0.178 @MOLECULE BindingDB_50195207 52 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.5921 -1.8776 12.2249 C 2 C 12.0003 -0.7725 11.5744 C 3 C 12.7026 -0.0796 10.5723 C 4 C 13.9120 -2.2608 11.8949 C 5 C 14.6304 -1.5521 10.9048 C 6 C 14.0124 -0.4682 10.2325 C 7 N 14.7451 0.2401 9.3224 N 8 C 16.0215 -0.0386 9.0674 C 9 C 16.6801 -1.0764 9.7154 C 10 C 15.9671 -1.8208 10.6022 C 11 O 16.5841 0.7536 8.3205 O 12 C 18.0521 -1.3394 9.5357 C 13 N 18.8103 -2.0381 10.4138 N 14 C 18.9028 -0.9515 8.4871 C 15 C 20.1668 -1.4507 8.7672 C 16 C 20.0765 -2.1176 9.9857 C 17 C 21.1957 -2.7356 10.5627 C 18 C 22.4103 -2.7084 9.8552 C 19 C 22.5099 -2.0910 8.5786 C 20 C 21.3754 -1.4160 8.0522 C 21 C 23.7494 -2.2482 7.7619 C 22 N 23.8753 -3.5440 7.0077 N 23 C 22.7073 -3.8575 6.1236 C 24 C 22.9900 -5.0617 5.1868 C 25 C 23.4748 -6.2975 5.9854 C 26 C 24.6469 -5.9399 6.9355 C 27 C 24.2964 -4.7253 7.8316 C 28 C 11.9196 -2.5083 13.1449 C 29 N 11.3179 -3.0516 13.9565 N 30 H 11.0612 -0.4495 11.8300 H 31 H 12.2721 0.7343 10.1222 H 32 H 14.3646 -3.0412 12.3870 H 33 H 14.3321 1.0007 8.8823 H 34 H 16.3969 -2.5811 11.0783 H 35 H 18.4856 -2.4288 11.2437 H 36 H 18.6586 -0.4356 7.6375 H 37 H 21.1220 -3.2177 11.4601 H 38 H 23.2155 -3.1658 10.2774 H 39 H 21.4057 -0.9478 7.1413 H 40 H 23.7927 -1.4367 7.0287 H 41 H 24.6232 -2.1062 8.4059 H 42 H 24.6565 -3.3903 6.3669 H 43 H 21.8209 -4.0866 6.7223 H 44 H 22.4656 -2.9954 5.4963 H 45 H 22.0743 -5.3240 4.6449 H 46 H 23.7584 -4.7699 4.4626 H 47 H 22.6366 -6.7011 6.5653 H 48 H 23.8041 -7.0736 5.2859 H 49 H 24.8784 -6.8074 7.5639 H 50 H 25.5389 -5.7004 6.3439 H 51 H 25.1834 -4.4721 8.4205 H 52 H 23.5068 -5.0285 8.5220 H @BOND 1 1 2 2 2 1 4 1 3 1 28 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 28 29 3 34 2 30 1 35 3 31 1 36 4 32 1 37 7 33 1 38 10 34 1 39 13 35 1 40 14 36 1 41 17 37 1 42 18 38 1 43 20 39 1 44 21 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 @PROPERTY_DATA Total_Score | 7.1600 Crash | -0.5827 Polar | 2.0785 FragIndex | 1 FragRMSD | 1.306 @MOLECULE BindingDB_50195209 61 66 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.0131 -2.5812 12.0194 C 2 C 12.2674 -1.5694 11.3646 C 3 C 12.8615 -0.7004 10.4338 C 4 C 14.3897 -2.6969 11.6999 C 5 C 15.0065 -1.8229 10.7754 C 6 C 14.2328 -0.8210 10.1459 C 7 N 14.8452 0.0184 9.2639 N 8 C 16.1429 -0.0757 8.9789 C 9 C 16.9536 -1.0470 9.5540 C 10 C 16.3628 -1.8948 10.4372 C 11 O 16.5590 0.7859 8.2228 O 12 C 18.3294 -1.1556 9.2396 C 13 N 19.0060 -0.4286 8.3126 N 14 C 19.2649 -2.0430 9.7930 C 15 C 20.4775 -1.8443 9.1566 C 16 C 20.2914 -0.8167 8.2418 C 17 C 21.3622 -0.3650 7.4511 C 18 C 22.6172 -1.0009 7.5800 C 19 C 22.8098 -2.0746 8.4935 C 20 C 21.7228 -2.4735 9.3109 C 21 C 24.1423 -2.7199 8.6689 C 22 N 24.4551 -3.9618 7.8833 N 23 C 23.6166 -5.1738 8.1632 C 24 C 22.3708 -5.3485 7.2532 C 25 C 22.7499 -5.2195 5.7575 C 26 C 23.4895 -3.8848 5.5043 C 27 C 24.7329 -3.7643 6.4237 C 28 C 12.3888 -3.4515 12.9644 C 29 C 12.8112 -4.7051 13.4037 C 30 N 11.9065 -5.1813 14.2820 N 31 N 10.9491 -4.3196 14.4356 N 32 C 11.1967 -3.2522 13.6606 C 33 C 11.9725 -6.4429 14.9397 C 34 H 11.2699 -1.4604 11.5464 H 35 H 12.2942 0.0150 9.9714 H 36 H 14.9599 -3.4089 12.1611 H 37 H 14.3223 0.7215 8.8446 H 38 H 16.8917 -2.6132 10.8694 H 39 H 18.6230 0.2653 7.7524 H 40 H 19.1130 -2.7298 10.5319 H 41 H 21.2280 0.3990 6.7870 H 42 H 23.3989 -0.6676 7.0107 H 43 H 21.8280 -3.2274 9.9929 H 44 H 24.9182 -1.9775 8.4606 H 45 H 24.2724 -2.9514 9.7295 H 46 H 25.3700 -4.2248 8.2607 H 47 H 24.2613 -6.0490 8.0241 H 48 H 23.2955 -5.1866 9.2090 H 49 H 21.9344 -6.3375 7.4213 H 50 H 21.6192 -4.6008 7.5060 H 51 H 23.3900 -6.0601 5.4619 H 52 H 21.8450 -5.2557 5.1411 H 53 H 23.8030 -3.8378 4.4584 H 54 H 22.8052 -3.0551 5.6931 H 55 H 25.2187 -2.8015 6.2464 H 56 H 25.4551 -4.5300 6.1220 H 57 H 13.6442 -5.2051 13.0907 H 58 H 10.5962 -2.4259 13.6165 H 59 H 11.9939 -7.2450 14.1993 H 60 H 11.1024 -6.5926 15.5850 H 61 H 12.8760 -6.4952 15.5512 H @BOND 1 1 2 2 2 1 4 1 3 1 28 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 28 29 2 34 28 32 1 35 29 30 1 36 30 31 1 37 30 33 1 38 31 32 2 39 2 34 1 40 3 35 1 41 4 36 1 42 7 37 1 43 10 38 1 44 13 39 1 45 14 40 1 46 17 41 1 47 18 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 23 47 1 53 23 48 1 54 24 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 27 55 1 61 27 56 1 62 29 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 33 61 1 @PROPERTY_DATA Total_Score | 8.7242 Crash | -0.6262 Polar | 2.0576 FragIndex | 1 FragRMSD | 0.741 @MOLECULE BindingDB_50195212 51 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 22.1032 -1.8542 8.5902 C 2 C 22.0865 -0.7641 7.6989 C 3 C 20.8909 -0.0586 7.4721 C 4 C 20.9212 -2.2388 9.2532 C 5 C 19.7190 -1.5247 9.0435 C 6 C 19.7125 -0.4299 8.1459 C 7 N 18.5513 0.2686 7.9771 N 8 C 17.4371 -0.0336 8.6420 C 9 C 17.3808 -1.1036 9.5218 C 10 C 18.5172 -1.8302 9.6976 C 11 O 16.4923 0.7183 8.4524 O 12 C 16.1897 -1.4461 10.1920 C 13 N 14.9222 -1.1512 9.7987 N 14 C 16.0740 -2.1777 11.3811 C 15 C 14.7242 -2.3624 11.6339 C 16 C 14.0203 -1.6979 10.6361 C 17 C 12.6122 -1.7105 10.6444 C 18 C 11.9433 -2.4497 11.6480 C 19 C 12.6576 -3.1742 12.6435 C 20 C 14.0669 -3.0702 12.6494 C 21 C 11.9292 -4.0041 13.6504 C 22 N 12.5673 -5.2323 14.2635 N 23 C 12.6320 -6.4578 13.3824 C 24 C 14.0502 -6.9811 13.0144 C 25 C 14.9188 -7.0965 14.2837 C 26 C 15.0836 -5.6727 14.8538 C 27 C 13.7205 -5.0257 15.2148 C 28 Br 23.6857 -2.7837 8.8919 Br 29 H 22.9420 -0.4813 7.2135 H 30 H 20.8800 0.7261 6.8188 H 31 H 20.9415 -3.0321 9.8969 H 32 H 18.5503 1.0380 7.3856 H 33 H 18.5085 -2.6242 10.2937 H 34 H 14.6917 -0.6486 9.0006 H 35 H 16.8349 -2.5456 11.9579 H 36 H 12.0832 -1.2135 9.9233 H 37 H 10.9215 -2.4687 11.6360 H 38 H 14.6152 -3.4751 13.3919 H 39 H 11.5867 -3.3364 14.4432 H 40 H 11.0207 -4.3691 13.1621 H 41 H 11.8366 -5.5049 14.9334 H 42 H 12.1234 -7.2573 13.9362 H 43 H 12.0638 -6.3207 12.4508 H 44 H 13.9688 -7.9575 12.5307 H 45 H 14.5661 -6.2845 12.3269 H 46 H 14.4461 -7.7505 15.0216 H 47 H 15.8991 -7.5025 14.0267 H 48 H 15.7284 -5.6986 15.7347 H 49 H 15.5556 -5.0574 14.0850 H 50 H 13.9033 -3.9621 15.3860 H 51 H 13.4167 -5.4522 16.1752 H @BOND 1 1 2 2 2 1 4 1 3 1 28 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 2 29 1 34 3 30 1 35 4 31 1 36 7 32 1 37 10 33 1 38 13 34 1 39 14 35 1 40 17 36 1 41 18 37 1 42 20 38 1 43 21 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 @PROPERTY_DATA Total_Score | 6.5877 Crash | -0.8676 Polar | 1.1451 FragIndex | 1 FragRMSD | 1.193