@MOLECULE BindingDB_14142 43 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.8078 1.8255 25.6626 C 2 C 8.6255 0.6624 24.8616 C 3 C 8.7751 0.8013 23.4515 C 4 C 9.0741 2.0400 22.8519 C 5 C 9.1175 3.0585 25.0533 C 6 C 9.2325 3.1670 23.6727 C 7 C 9.5740 5.2099 24.4819 C 8 N 9.4968 4.4490 23.3651 N 9 C 8.3182 -0.6100 25.4467 C 10 N 7.8029 -0.7604 26.6816 N 11 N 8.5310 -1.7703 24.7931 N 12 C 9.8289 6.6286 24.5140 C 13 C 10.3091 9.4382 24.6627 C 14 C 10.5162 8.7732 23.4305 C 15 C 10.2660 7.3707 23.3744 C 16 C 9.6284 7.3546 25.7146 C 17 C 9.8631 8.7360 25.7931 C 18 C 10.9365 9.5205 22.2826 C 19 C 10.6191 11.4081 20.7378 C 20 C 11.7218 10.9906 19.9727 C 21 C 12.4412 9.8480 20.3619 C 22 C 12.0565 9.1288 21.5101 C 23 C 10.2267 10.6775 21.8768 C 24 O 10.4470 6.7482 22.1859 O 25 C 9.3492 4.3355 25.5623 C 26 H 8.7391 1.7825 26.6827 H 27 H 8.6417 -0.0017 22.8339 H 28 H 9.1705 2.1139 21.8369 H 29 H 9.6178 4.7745 22.4614 H 30 H 7.6178 -1.6595 27.0006 H 31 H 8.3357 -2.6177 25.2268 H 32 H 8.9077 -1.7686 23.8960 H 33 H 10.4890 10.4398 24.7580 H 34 H 9.3044 6.8960 26.5644 H 35 H 9.7243 9.2256 26.6793 H 36 H 10.0999 12.2404 20.4610 H 37 H 12.0016 11.5152 19.1386 H 38 H 13.2416 9.5383 19.8088 H 39 H 12.6147 8.3128 21.7776 H 40 H 9.4010 10.9939 22.3919 H 41 H 11.3259 6.3261 22.2779 H 42 H 9.3415 4.5719 26.5535 H 43 H 7.5916 0.0030 27.2468 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 2 6 4 6 1 7 5 6 2 8 5 25 1 9 6 8 1 10 7 8 1 11 7 12 1 12 7 25 2 13 9 10 2 14 9 11 1 15 12 15 2 16 12 16 1 17 13 14 2 18 13 17 1 19 14 15 1 20 14 18 1 21 15 24 1 22 16 17 2 23 18 22 1 24 18 23 2 25 19 20 2 26 19 23 1 27 20 21 1 28 21 22 2 29 1 26 1 30 3 27 1 31 4 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 10 43 1 @PROPERTY_DATA Total_Score | 7.8885 Crash | -1.0520 Polar | 4.9343 FragIndex | 1 FragRMSD | 0.875 @MOLECULE BindingDB_14150 43 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.9476 1.7866 25.6619 C 2 C 8.7307 0.6431 24.8286 C 3 C 8.8221 0.8315 23.4146 C 4 C 9.1085 2.0969 22.8511 C 5 C 9.2056 3.0427 25.0846 C 6 C 9.2748 3.1969 23.7072 C 7 C 9.5914 5.2142 24.5747 C 8 N 9.4891 4.4890 23.4334 N 9 C 8.4190 -0.6240 25.4205 C 10 N 8.5950 -1.7999 24.7851 N 11 N 7.9427 -0.7566 26.6772 N 12 C 9.7886 6.6373 24.6476 C 13 C 10.1316 9.4583 24.8507 C 14 C 10.3247 8.8368 23.5935 C 15 C 10.1455 7.4280 23.5111 C 16 C 9.6053 7.3172 25.8809 C 17 C 9.7737 8.7075 25.9803 C 18 O 10.3153 6.8378 22.3041 O 19 C 9.4198 4.3037 25.6342 C 20 F 8.5855 -0.1294 22.5567 F 21 C 10.6576 9.6389 22.4544 C 22 C 12.0360 10.0770 20.4637 C 23 C 11.2799 11.2263 20.1776 C 24 C 10.2162 11.5918 21.0240 C 25 C 9.9039 10.8014 22.1498 C 26 C 11.7354 9.2959 21.5986 C 27 H 8.9012 1.7254 26.6807 H 28 H 9.1461 2.2279 21.8382 H 29 H 9.5384 4.8409 22.5324 H 30 H 8.3844 -2.6337 25.2411 H 31 H 7.7478 -1.6488 27.0165 H 32 H 7.7478 0.0161 27.2325 H 33 H 10.2554 10.4718 24.9581 H 34 H 9.3316 6.8128 26.7292 H 35 H 9.6357 9.1736 26.8766 H 36 H 11.2008 6.4142 22.3595 H 37 H 9.4393 4.4987 26.6342 H 38 H 12.8062 9.8056 19.8495 H 39 H 11.4974 11.7908 19.3523 H 40 H 9.6709 12.4324 20.8233 H 41 H 9.1126 11.0800 22.7339 H 42 H 12.3286 8.4857 21.8000 H 43 H 8.9539 -1.8323 23.8869 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 2 6 3 20 1 7 4 6 1 8 5 6 2 9 5 19 1 10 6 8 1 11 7 8 1 12 7 12 1 13 7 19 2 14 9 10 2 15 9 11 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 14 15 1 21 14 21 1 22 15 18 1 23 16 17 2 24 21 25 2 25 21 26 1 26 22 23 1 27 22 26 2 28 23 24 2 29 24 25 1 30 1 27 1 31 4 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 19 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 46 10 43 1 @PROPERTY_DATA Total_Score | 7.9058 Crash | -0.9273 Polar | 4.6919 FragIndex | 1 FragRMSD | 0.601 @MOLECULE BindingDB_14152 43 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.8297 1.8296 25.6944 C 2 C 8.5844 0.6885 24.8726 C 3 C 8.6571 0.8783 23.4467 C 4 C 8.9484 2.1532 22.9016 C 5 C 9.1223 3.0856 25.1293 C 6 C 9.1611 3.2267 23.7580 C 7 C 9.5612 5.2526 24.5657 C 8 N 9.4199 4.4992 23.4520 N 9 C 8.3078 -0.5846 25.4863 C 10 N 8.3922 -1.7848 24.8786 N 11 N 7.9051 -0.7542 26.7607 N 12 C 9.8333 6.6658 24.5802 C 13 C 10.4448 9.4511 24.7148 C 14 C 10.5863 8.7815 23.4820 C 15 C 10.2842 7.3876 23.4320 C 16 C 9.6546 7.4031 25.7761 C 17 C 9.9757 8.7632 25.8443 C 18 C 11.0004 9.5306 22.3291 C 19 C 12.3365 9.7524 20.2733 C 20 C 11.7542 10.9976 19.9989 C 21 C 10.8150 11.5385 20.9081 C 22 C 10.4460 10.8084 22.0608 C 23 C 11.9769 9.0341 21.4234 C 24 O 10.4117 6.7679 22.2319 O 25 C 9.3762 4.3637 25.6452 C 26 Cl 8.4668 -0.3328 22.2631 Cl 27 H 8.8066 1.7667 26.7184 H 28 H 9.0074 2.2877 21.8848 H 29 H 9.4610 4.8320 22.5416 H 30 H 8.2846 -2.6015 25.4206 H 31 H 7.7010 -1.6585 27.0726 H 32 H 7.7195 -0.0026 27.3484 H 33 H 10.6832 10.4391 24.8089 H 34 H 9.3137 6.9441 26.6304 H 35 H 9.8636 9.2545 26.7282 H 36 H 13.0493 9.3717 19.6252 H 37 H 12.0056 11.5203 19.1549 H 38 H 10.3936 12.4571 20.7158 H 39 H 9.7670 11.2328 22.6929 H 40 H 12.4399 8.1378 21.6034 H 41 H 11.3226 6.4006 22.2460 H 42 H 9.3808 4.5980 26.6424 H 43 H 8.5915 -1.8753 23.9374 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 2 6 3 26 1 7 4 6 1 8 5 6 2 9 5 25 1 10 6 8 1 11 7 8 1 12 7 12 1 13 7 25 2 14 9 10 2 15 9 11 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 14 15 1 21 14 18 1 22 15 24 1 23 16 17 2 24 18 22 1 25 18 23 2 26 19 20 2 27 19 23 1 28 20 21 1 29 21 22 2 30 1 27 1 31 4 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 16 34 1 38 17 35 1 39 19 36 1 40 20 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 10 43 1 @PROPERTY_DATA Total_Score | 8.1794 Crash | -1.0984 Polar | 4.7514 FragIndex | 1 FragRMSD | 0.568 @MOLECULE BindingDB_14333 42 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.8971 1.8378 25.6262 C 2 C 8.6717 0.6527 24.8605 C 3 C 8.7640 0.7578 23.4385 C 4 C 9.0615 1.9830 22.8055 C 5 C 9.2580 3.1213 23.5974 C 6 C 9.1936 3.0574 24.9802 C 7 C 9.6007 5.1300 24.4067 C 8 N 9.4877 4.4000 23.2805 N 9 C 8.3518 -0.5907 25.5043 C 10 N 8.5154 -1.7851 24.9108 N 11 N 7.8544 -0.6890 26.7541 N 12 C 9.8462 6.5410 24.4871 C 13 C 10.3338 9.3375 24.7429 C 14 C 10.5420 8.7165 23.4884 C 15 C 10.2788 7.3209 23.3772 C 16 C 9.8861 8.5966 25.8439 C 17 C 9.6603 7.2148 25.7199 C 18 O 10.4269 6.7444 22.1587 O 19 N 9.4207 4.2927 25.4570 N 20 C 11.0068 9.4880 22.3820 C 21 C 10.4078 10.7304 22.0585 C 22 C 12.0619 9.0220 21.5554 C 23 C 12.4772 9.7509 20.4271 C 24 C 11.8577 10.9740 20.1134 C 25 C 10.8260 11.4665 20.9338 C 26 F 8.5329 -0.2492 22.6326 F 27 H 8.8447 1.8297 26.6474 H 28 H 9.1182 2.0506 21.7897 H 29 H 9.5164 4.7468 22.3770 H 30 H 8.2983 -2.6037 25.3918 H 31 H 7.6563 -1.5724 27.1119 H 32 H 7.6828 0.0964 27.2981 H 33 H 10.5244 10.3371 24.8647 H 34 H 9.7446 9.0609 26.7430 H 35 H 9.3499 6.7068 26.5525 H 36 H 11.3180 6.3390 22.1862 H 37 H 9.6367 11.0974 22.6251 H 38 H 12.5343 8.1379 21.7677 H 39 H 13.2292 9.3919 19.8312 H 40 H 12.1568 11.5031 19.2905 H 41 H 10.3738 12.3542 20.7042 H 42 H 8.8864 -1.8617 24.0249 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 9 1 5 3 4 1 6 3 26 1 7 4 5 2 8 5 6 1 9 5 8 1 10 6 19 1 11 7 8 1 12 7 12 1 13 7 19 2 14 9 10 2 15 9 11 1 16 12 15 2 17 12 17 1 18 13 14 2 19 13 16 1 20 14 15 1 21 14 20 1 22 15 18 1 23 16 17 2 24 20 21 1 25 20 22 2 26 21 25 2 27 22 23 1 28 23 24 2 29 24 25 1 30 1 27 1 31 4 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 10 42 1 @PROPERTY_DATA Total_Score | 7.4044 Crash | -1.1731 Polar | 4.5666 FragIndex | 1 FragRMSD | 1.024