@MOLECULE BindingDB_14774 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.7310 -3.4994 58.6399 C 2 C 6.0035 -3.4752 57.2525 C 3 C 6.5027 -2.2939 56.6214 C 4 C 6.8273 -1.1841 57.4565 C 5 C 6.6710 -1.2570 58.8501 C 6 C 6.1500 -2.4193 59.4495 C 7 O 5.9849 -2.4808 60.8078 O 8 O 5.0862 -4.5518 59.2523 O 9 C 4.1068 -5.2914 58.4943 C 10 C 2.8958 -4.4585 57.9960 C 11 C 1.4762 -4.9373 58.3540 C 12 C 2.0375 -3.6497 58.9766 C 13 C 7.2193 -2.4248 61.5625 C 14 F 6.9025 -2.2219 62.8825 F 15 F 7.9413 -3.5960 61.4821 F 16 C 6.5971 -2.1827 55.2284 C 17 O 5.9753 -2.9750 54.5256 O 18 N 7.3190 -1.2273 54.6503 N 19 C 7.4236 -0.9665 53.3095 C 20 C 6.4965 -0.2605 51.1724 C 21 C 8.8081 -0.8025 51.3159 C 22 C 8.6933 -1.0763 52.6923 C 23 C 6.3148 -0.5235 52.5447 C 24 Cl 4.7946 -0.2016 53.2287 Cl 25 Cl 10.0825 -1.5347 53.5493 Cl 26 N 7.7209 -0.4083 50.6097 N 27 H 5.7883 -4.3504 56.7304 H 28 H 7.1615 -0.3007 57.0745 H 29 H 6.9121 -0.4554 59.4398 H 30 H 4.5981 -5.7034 57.6036 H 31 H 3.7703 -6.1216 59.1237 H 32 H 2.9797 -4.0100 57.0034 H 33 H 0.7021 -4.7886 57.5975 H 34 H 1.3756 -5.7665 59.0561 H 35 H 2.3042 -3.7157 60.0315 H 36 H 1.6112 -2.7229 58.5860 H 37 H 7.8480 -1.5860 61.2416 H 38 H 7.9102 -0.7173 55.2296 H 39 H 5.7207 0.0652 50.5946 H 40 H 9.7063 -0.8821 50.8347 H @BOND 1 1 2 1 2 1 6 2 3 1 8 1 4 2 3 2 5 3 4 1 6 3 16 1 7 4 5 2 8 5 6 1 9 6 7 1 10 7 13 1 11 8 9 1 12 9 10 1 13 10 11 1 14 10 12 1 15 11 12 1 16 13 14 1 17 13 15 1 18 16 17 2 19 16 18 am 20 18 19 1 21 19 22 2 22 19 23 1 23 20 23 2 24 20 26 1 25 21 22 1 26 21 26 2 27 22 25 1 28 23 24 1 29 2 27 1 30 4 28 1 31 5 29 1 32 9 30 1 33 9 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 12 35 1 38 12 36 1 39 13 37 1 40 18 38 1 41 20 39 1 42 21 40 1 @PROPERTY_DATA Total_Score | 6.9784 Crash | -0.5266 Polar | 2.1497 FragIndex | 1 FragRMSD | 0.402 @MOLECULE BindingDB_14775 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 5.5234 -3.6780 58.4868 C 2 C 5.8866 -3.5663 57.1213 C 3 C 6.6139 -2.4556 56.6134 C 4 C 7.0128 -1.4652 57.5475 C 5 C 6.7006 -1.5808 58.9137 C 6 C 5.9774 -2.6898 59.3874 C 7 O 5.6832 -2.7672 60.7234 O 8 O 4.7546 -4.6923 59.0225 O 9 C 6.6631 -3.4975 61.4797 C 10 C 6.8902 -2.3393 55.2383 C 11 O 6.6409 -3.2770 54.4861 O 12 N 7.3390 -1.2041 54.7073 N 13 C 7.4683 -0.9266 53.3751 C 14 C 8.8126 -0.6424 51.3636 C 15 C 6.5273 0.0034 51.3277 C 16 C 6.3568 -0.4022 52.6662 C 17 C 8.7174 -1.0426 52.7132 C 18 Cl 10.1202 -1.5930 53.4836 Cl 19 Cl 4.8031 -0.3212 53.3428 Cl 20 N 7.7313 -0.1246 50.7263 N 21 C 3.8405 -5.4758 58.2135 C 22 C 3.0202 -6.4003 59.1381 C 23 C 1.7586 -5.6003 59.5351 C 24 C 1.6876 -4.3858 58.5864 C 25 C 2.7395 -4.6578 57.4988 C 26 H 5.5815 -4.2984 56.4804 H 27 H 7.5497 -0.6463 57.2527 H 28 H 7.0066 -0.8538 59.5668 H 29 H 6.7391 -4.5299 61.1384 H 30 H 6.3482 -3.5070 62.5216 H 31 H 7.6440 -3.0244 61.4260 H 32 H 7.4377 -0.4484 55.3061 H 33 H 9.6924 -0.7118 50.8512 H 34 H 5.7488 0.4021 50.7951 H 35 H 4.4064 -6.0876 57.5054 H 36 H 2.7233 -7.2999 58.5885 H 37 H 3.5988 -6.7116 60.0130 H 38 H 0.8647 -6.2195 59.4317 H 39 H 1.8260 -5.2629 60.5703 H 40 H 0.6891 -4.2659 58.1529 H 41 H 1.9491 -3.4705 59.1294 H 42 H 3.1133 -3.7282 57.0671 H 43 H 2.2940 -5.2567 56.6968 H @BOND 1 1 2 1 2 1 6 2 3 1 8 1 4 2 3 2 5 3 4 1 6 3 10 1 7 4 5 2 8 5 6 1 9 6 7 1 10 7 9 1 11 8 21 1 12 10 11 2 13 10 12 am 14 12 13 1 15 13 16 2 16 13 17 1 17 14 17 2 18 14 20 1 19 15 16 1 20 15 20 2 21 16 19 1 22 17 18 1 23 21 22 1 24 21 25 1 25 22 23 1 26 23 24 1 27 24 25 1 28 2 26 1 29 4 27 1 30 5 28 1 31 9 29 1 32 9 30 1 33 9 31 1 34 12 32 1 35 14 33 1 36 15 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 @PROPERTY_DATA Total_Score | 6.7933 Crash | -0.5431 Polar | 1.2101 FragIndex | 1 FragRMSD | 0.215