@MOLECULE BindingDB_14774 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.8864 29.4562 51.0567 C 2 C 14.3659 29.2805 52.3814 C 3 C 14.2038 28.0584 53.0936 C 4 C 13.5171 27.0109 52.4286 C 5 C 13.1070 27.1428 51.0874 C 6 C 13.3178 28.3505 50.3884 C 7 O 12.9015 28.4694 49.0863 O 8 O 13.9818 30.6333 50.3491 O 9 C 14.0694 31.8706 51.0827 C 10 C 14.0589 33.0629 50.0948 C 11 C 12.7479 33.7898 49.7374 C 12 C 13.7147 34.4238 50.7361 C 13 C 13.8538 28.0578 48.0765 C 14 F 15.1096 28.5939 48.2684 F 15 F 13.9397 26.6858 47.9978 F 16 C 14.7179 27.8920 54.3911 C 17 O 15.5807 28.6699 54.8052 O 18 N 14.2444 26.9747 55.2325 N 19 C 14.5501 26.8094 56.5551 C 20 C 15.9680 25.9973 58.3645 C 21 C 13.8853 27.0006 58.8992 C 22 C 13.6180 27.2384 57.5352 C 23 C 15.7471 26.1751 56.9872 C 24 Cl 16.8995 25.5659 55.9036 Cl 25 Cl 12.2115 28.1058 57.1389 Cl 26 N 15.0394 26.3971 59.2708 N 27 H 14.8299 30.0697 52.8332 H 28 H 13.3459 26.1249 52.9080 H 29 H 12.6391 26.3579 50.6344 H 30 H 13.2311 31.9702 51.7834 H 31 H 15.0044 31.8905 51.6479 H 32 H 14.8567 33.1352 49.3543 H 33 H 12.6984 34.2891 48.7688 H 34 H 11.8261 33.4286 50.1945 H 35 H 13.3153 34.4381 51.7556 H 36 H 14.2522 35.3033 50.3742 H 37 H 13.4888 28.4105 47.1097 H 38 H 13.4931 26.4516 54.9127 H 39 H 16.8277 25.5548 58.6994 H 40 H 13.2274 27.2890 59.6282 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 | 7.8057 Crash | -0.8190 Polar | 2.1316 FragIndex | 1 FragRMSD | 0.122 @MOLECULE BindingDB_14775 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 13.7522 29.3620 51.1336 C 2 C 14.3124 29.1994 52.4296 C 3 C 14.2272 27.9787 53.1315 C 4 C 13.5966 26.8913 52.4703 C 5 C 13.1428 27.0063 51.1418 C 6 C 13.2529 28.2335 50.4555 C 7 O 12.8633 28.3212 49.1437 O 8 O 13.7828 30.5711 50.4766 O 9 C 13.9211 28.0405 48.2018 C 10 C 14.7140 27.8508 54.4323 C 11 O 15.5665 28.6359 54.8432 O 12 N 14.1875 26.9552 55.2605 N 13 C 14.4759 26.8109 56.5827 C 14 C 13.8340 27.1036 58.9123 C 15 C 15.9165 26.0747 58.4077 C 16 C 15.6815 26.1989 57.0216 C 17 C 13.5346 27.2535 57.5437 C 18 Cl 12.0630 27.9811 57.1181 Cl 19 Cl 16.8126 25.5284 55.9490 Cl 20 N 15.0027 26.5338 59.2950 N 21 C 13.2796 31.7410 51.1643 C 22 C 14.1540 32.9490 50.7962 C 23 C 13.2710 34.1860 51.0369 C 24 C 11.8088 33.6794 51.1016 C 25 C 11.8546 32.1739 50.7633 C 26 H 14.7757 29.9968 52.8647 H 27 H 13.4832 25.9895 52.9385 H 28 H 12.7361 26.1968 50.6714 H 29 H 14.7617 28.7321 48.3141 H 30 H 13.5133 28.1627 47.1994 H 31 H 14.2874 27.0117 48.2920 H 32 H 13.4214 26.4631 54.9312 H 33 H 13.1837 27.4226 59.6345 H 34 H 16.7748 25.6329 58.7487 H 35 H 13.3107 31.6407 52.2547 H 36 H 15.0450 32.9801 51.4241 H 37 H 14.4588 32.9029 49.7485 H 38 H 13.5431 34.6605 51.9841 H 39 H 13.4027 34.9172 50.2363 H 40 H 11.4158 33.8114 52.1153 H 41 H 11.1592 34.2290 50.4121 H 42 H 11.6872 32.0208 49.6958 H 43 H 11.0979 31.6104 51.3171 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 | 6.7501 Crash | -1.0696 Polar | 1.0799 FragIndex | 1 FragRMSD | 0.305