@MOLECULE BindingDB_12024 25 26 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.3883 29.7668 9.2558 C 2 C 24.3034 29.0418 9.8088 C 3 C 23.1947 29.7143 10.3521 C 4 C 23.1744 31.1221 10.3782 C 5 C 24.2441 31.8534 9.8265 C 6 C 25.3336 31.1788 9.2524 C 7 N 26.5025 29.1944 8.7585 N 8 N 26.7900 27.9350 8.7909 N 9 C 27.9222 27.4245 8.2706 C 10 C 28.3396 26.1059 8.4082 C 11 C 28.9363 28.0387 7.5383 C 12 N 27.6861 25.1237 9.0503 N 13 N 29.0466 29.3098 7.1175 N 14 N 29.5323 25.9676 7.8070 N 15 N 29.8695 27.1111 7.2957 N 16 H 24.3193 28.0161 9.8208 H 17 H 22.4098 29.1827 10.7364 H 18 H 22.3811 31.6115 10.7980 H 19 H 24.2246 32.8763 9.8435 H 20 H 26.1036 31.7248 8.8550 H 21 H 28.0697 24.2298 9.0786 H 22 H 26.8292 25.3046 9.4765 H 23 H 29.8327 29.5873 6.6129 H 24 H 28.3401 29.9468 7.3085 H 25 H 30.6959 27.2730 6.8112 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 7 8 2 9 8 9 1 10 9 10 1 11 9 11 2 12 10 12 1 13 10 14 2 14 11 13 1 15 11 15 1 16 14 15 1 17 2 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 15 25 1 @PROPERTY_DATA Total_Score | 1.8865 Crash | -0.7431 Polar | 0.6195 FragIndex | 1 FragRMSD | 1.292 @MOLECULE BindingDB_12027 26 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.5130 29.6970 9.2354 C 2 C 24.4865 28.9875 9.8998 C 3 C 23.3752 29.6696 10.4251 C 4 C 23.2939 31.0729 10.3191 C 5 C 24.3102 31.7828 9.6649 C 6 C 25.4102 31.1004 9.1147 C 7 N 26.6108 29.1087 8.7256 N 8 N 26.9231 27.8536 8.7923 N 9 C 28.0606 27.3539 8.2759 C 10 C 28.4804 26.0445 8.4318 C 11 C 29.0767 27.9723 7.5556 C 12 N 27.8066 25.0682 9.0596 N 13 N 29.1475 29.2497 7.1239 N 14 N 29.6909 25.9102 7.8575 N 15 N 30.0283 27.0529 7.3459 N 16 O 22.3754 28.9752 11.0253 O 17 H 24.5477 27.9645 10.0018 H 18 H 22.5007 31.5693 10.7236 H 19 H 24.2508 32.7992 9.5824 H 20 H 26.1437 31.6328 8.6397 H 21 H 28.1810 24.1721 9.1132 H 22 H 26.9348 25.2509 9.4377 H 23 H 29.9282 29.5535 6.6305 H 24 H 28.4198 29.8653 7.3038 H 25 H 30.8614 27.2104 6.8754 H 26 H 22.7800 28.5646 11.8216 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 3 16 1 7 4 5 1 8 5 6 2 9 7 8 2 10 8 9 1 11 9 10 1 12 9 11 2 13 10 12 1 14 10 14 2 15 11 13 1 16 11 15 1 17 14 15 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 15 25 1 27 16 26 1 @PROPERTY_DATA Total_Score | 1.6016 Crash | -1.4262 Polar | 1.5403 FragIndex | 1 FragRMSD | 1.337 @MOLECULE BindingDB_12028 26 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.4464 29.9039 9.1367 C 2 C 24.3476 29.2270 9.7066 C 3 C 23.3109 29.9522 10.3241 C 4 C 23.3697 31.3653 10.3838 C 5 C 24.4465 32.0395 9.7923 C 6 C 25.4711 31.3144 9.1564 C 7 N 26.5225 29.2834 8.6249 N 8 N 26.7698 28.0112 8.6646 N 9 C 27.8904 27.4671 8.1489 C 10 C 28.2754 26.1384 8.3189 C 11 C 28.9326 28.0479 7.4259 C 12 N 27.5846 25.2061 8.9922 N 13 N 29.0784 29.3128 7.0010 N 14 N 29.4716 25.9638 7.7307 N 15 N 29.8425 27.0865 7.2019 N 16 O 22.4234 32.0746 11.0319 O 17 H 24.3051 28.2069 9.6852 H 18 H 22.5233 29.4444 10.7520 H 19 H 24.4860 33.0595 9.8401 H 20 H 26.2524 31.8311 8.7478 H 21 H 27.9389 24.3066 9.0717 H 22 H 26.7327 25.4310 9.4055 H 23 H 29.8700 29.5721 6.5027 H 24 H 28.3869 29.9684 7.1855 H 25 H 30.6739 27.2204 6.7233 H 26 H 22.2349 31.5787 11.8612 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 16 1 8 5 6 2 9 7 8 2 10 8 9 1 11 9 10 1 12 9 11 2 13 10 12 1 14 10 14 2 15 11 13 1 16 11 15 1 17 14 15 1 18 2 17 1 19 3 18 1 20 5 19 1 21 6 20 1 22 12 21 1 23 12 22 1 24 13 23 1 25 13 24 1 26 15 25 1 27 16 26 1 @PROPERTY_DATA Total_Score | 2.1688 Crash | -1.3690 Polar | 1.8008 FragIndex | 1 FragRMSD | 1.296 @MOLECULE BindingDB_12029 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C 25.4157 29.7317 9.1255 C 2 C 25.2269 31.1324 9.0118 C 3 C 24.1011 31.7173 9.6411 C 4 C 23.1471 30.9239 10.2974 C 5 C 23.3067 29.5332 10.3473 C 6 C 24.4501 28.9421 9.7912 C 7 N 26.5338 29.1682 8.6221 N 8 N 26.8870 27.9259 8.7291 N 9 C 28.0127 27.4187 8.1837 C 10 C 28.4498 26.1145 8.3766 C 11 C 28.9833 28.0013 7.3647 C 12 N 27.8538 25.1436 9.0948 N 13 N 29.0350 29.2542 6.8855 N 14 N 29.6055 25.9573 7.7101 N 15 N 29.9020 27.0661 7.1155 N 16 C 26.1974 32.0340 8.3219 C 17 O 26.7950 31.4171 7.1669 O 18 H 23.9793 32.7306 9.6458 H 19 H 22.3396 31.3638 10.7384 H 20 H 22.6074 28.9560 10.8164 H 21 H 24.5756 27.9376 9.8878 H 22 H 28.2523 24.2580 9.1411 H 23 H 27.0175 25.3226 9.5514 H 24 H 29.7928 29.5366 6.3452 H 25 H 28.3361 29.8944 7.1160 H 26 H 30.6849 27.1978 6.5724 H 27 H 25.7141 32.9530 7.9691 H 28 H 27.0047 32.3051 9.0176 H 29 H 27.0223 32.1890 6.5718 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 16 1 6 3 4 2 7 4 5 1 8 5 6 2 9 7 8 2 10 8 9 1 11 9 10 1 12 9 11 2 13 10 12 1 14 10 14 2 15 11 13 1 16 11 15 1 17 14 15 1 18 16 17 1 19 3 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 12 22 1 24 12 23 1 25 13 24 1 26 13 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 17 29 1 @PROPERTY_DATA Total_Score | 2.8868 Crash | -1.5297 Polar | 1.6492 FragIndex | 1 FragRMSD | 1.345