@MOLECULE BindingDB_12013 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.8935 9.2892 13.2134 C 2 C -6.2872 8.8836 14.5066 C 3 C -7.3868 8.0179 14.6717 C 4 C -8.0876 7.5542 13.5435 C 5 C -7.7020 7.9727 12.2558 C 6 C -6.6033 8.8399 12.0707 C 7 C -6.1947 9.2358 10.7014 C 8 N -7.2511 9.9574 10.0472 N 9 C -8.1441 9.4722 9.1888 C 10 O -8.1658 8.2606 8.9824 O 11 C -9.0833 10.2889 8.5428 C 12 C -8.8127 11.6592 8.2810 C 13 C -10.3362 9.7804 8.1077 C 14 C -11.2717 10.6005 7.4462 C 15 C -10.9741 11.9500 7.1722 C 16 C -9.7417 12.4755 7.6051 C 17 S -12.0961 12.9477 6.2957 S 18 O -11.3017 13.4092 4.9932 O 19 O -13.4153 12.1866 5.8274 O 20 N -12.5114 14.3711 7.0921 N 21 H -5.0903 9.9184 13.1230 H 22 H -5.7771 9.2180 15.3348 H 23 H -7.6659 7.7206 15.6099 H 24 H -8.8826 6.9262 13.6519 H 25 H -8.2182 7.6323 11.4378 H 26 H -5.3126 9.8908 10.7357 H 27 H -5.9019 8.3365 10.1599 H 28 H -7.3210 10.9049 10.2647 H 29 H -7.9168 12.0698 8.5532 H 30 H -10.5961 8.8130 8.2851 H 31 H -12.1716 10.2000 7.1536 H 32 H -9.5027 13.4544 7.4271 H 33 H -12.7126 15.1745 6.5741 H 34 H -12.6297 14.3689 8.0539 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 6 7 1 8 7 8 1 9 8 9 am 10 9 10 2 11 9 11 1 12 11 12 1 13 11 13 2 14 12 16 2 15 13 14 1 16 14 15 2 17 15 16 1 18 15 17 1 19 17 18 2 20 17 19 2 21 17 20 am 22 1 21 1 23 2 22 1 24 3 23 1 25 4 24 1 26 5 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 20 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 3.7672 Crash | -0.5503 Polar | 1.4161 FragIndex | 1 FragRMSD | 0.152 @MOLECULE BindingDB_12014 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.6576 7.8844 12.2046 C 2 C -8.0844 7.4718 13.4814 C 3 C -7.4674 7.9980 14.6293 C 4 C -6.4278 8.9352 14.4997 C 5 C -6.0013 9.3579 13.2255 C 6 C -6.6137 8.8301 12.0559 C 7 C -6.1795 9.2179 10.6853 C 8 N -7.2167 9.9443 10.0067 N 9 C -8.1216 9.4621 9.1574 C 10 O -8.1660 8.2484 8.9708 O 11 C -9.0387 10.3049 8.5256 C 12 C -10.2805 9.7929 8.0651 C 13 C -8.7718 11.6809 8.3036 C 14 C -9.6926 12.5041 7.6297 C 15 C -10.9176 11.9810 7.1771 C 16 C -11.2038 10.6211 7.4024 C 17 S -12.0484 12.9907 6.3078 S 18 O -11.2729 13.4758 5.0028 O 19 O -13.3398 12.1907 5.8330 O 20 N -12.5085 14.3818 7.1313 N 21 F -5.0659 10.2623 13.1573 F 22 H -8.1203 7.4980 11.3706 H 23 H -8.8396 6.7872 13.5677 H 24 H -7.7865 7.7103 15.5581 H 25 H -5.9932 9.3202 15.3395 H 26 H -5.2965 9.8628 10.7102 H 27 H -5.8808 8.3114 10.1442 H 28 H -7.2729 10.8887 10.2238 H 29 H -10.5286 8.8153 8.2158 H 30 H -7.8851 12.0951 8.6062 H 31 H -9.4614 13.4872 7.4693 H 32 H -12.0890 10.2209 7.0905 H 33 H -12.8279 15.1572 6.6330 H 34 H -12.5847 14.3727 8.0998 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 2 7 5 21 1 8 6 7 1 9 7 8 1 10 8 9 am 11 9 10 2 12 9 11 1 13 11 12 1 14 11 13 2 15 12 16 2 16 13 14 1 17 14 15 2 18 15 16 1 19 15 17 1 20 17 18 2 21 17 19 2 22 17 20 am 23 1 22 1 24 2 23 1 25 3 24 1 26 4 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 20 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 3.7839 Crash | -0.5818 Polar | 1.3868 FragIndex | 1 FragRMSD | 0.164 @MOLECULE BindingDB_12015 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.8584 9.3149 13.1189 C 2 C -6.2188 8.9658 14.4335 C 3 C -7.3200 8.1197 14.6590 C 4 C -8.0595 7.6296 13.5671 C 5 C -7.6966 7.9745 12.2507 C 6 F -7.6718 7.8028 15.8754 F 7 C -6.5924 8.8217 12.0107 C 8 C -6.1950 9.1577 10.6183 C 9 N -7.2434 9.8864 9.9667 N 10 C -8.1778 9.4009 9.1555 C 11 O -8.2524 8.1851 9.0089 O 12 C -9.1068 10.2429 8.5318 C 13 C -8.8304 11.6146 8.2856 C 14 C -10.3604 9.7431 8.0927 C 15 C -11.2877 10.5696 7.4314 C 16 C -10.9922 11.9232 7.1822 C 17 C -9.7552 12.4384 7.6142 C 18 S -12.1185 12.9328 6.3186 S 19 O -11.3497 13.4023 5.0075 O 20 O -13.4200 12.1327 5.8620 O 21 N -12.5668 14.3329 7.1350 N 22 H -5.0561 9.9334 12.9744 H 23 H -5.6847 9.3350 15.2234 H 24 H -8.8688 7.0252 13.7188 H 25 H -8.2348 7.6109 11.4493 H 26 H -5.2993 9.7825 10.6021 H 27 H -5.9437 8.2244 10.1079 H 28 H -7.2813 10.8370 10.1645 H 29 H -7.9382 12.0257 8.5674 H 30 H -10.6172 8.7679 8.2587 H 31 H -12.1779 10.1709 7.1304 H 32 H -9.5121 13.4150 7.4369 H 33 H -12.8458 15.1205 6.6299 H 34 H -12.6457 14.3294 8.1013 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 3 4 2 5 3 6 1 6 4 5 1 7 5 7 2 8 7 8 1 9 8 9 1 10 9 10 am 11 10 11 2 12 10 12 1 13 12 13 1 14 12 14 2 15 13 17 2 16 14 15 1 17 15 16 2 18 16 17 1 19 16 18 1 20 18 19 2 21 18 20 2 22 18 21 am 23 1 22 1 24 2 23 1 25 4 24 1 26 5 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 17 32 1 34 21 33 1 35 21 34 1 @PROPERTY_DATA Total_Score | 3.7906 Crash | -0.5715 Polar | 1.3770 FragIndex | 1 FragRMSD | 0.149 @MOLECULE BindingDB_12016 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.6915 7.9693 12.2535 C 2 C -8.1188 7.5648 13.5350 C 3 C -7.4298 8.0173 14.6744 C 4 C -6.3168 8.8685 14.5318 C 5 C -5.8937 9.2743 13.2476 C 6 C -6.5783 8.8276 12.0830 C 7 C -6.1657 9.1965 10.7012 C 8 N -7.2112 9.9107 10.0362 N 9 C -8.0907 9.4353 9.1573 C 10 O -8.1084 8.2261 8.9201 O 11 C -9.0394 10.2626 8.5580 C 12 C -10.2789 9.7469 8.1016 C 13 C -8.7834 11.6482 8.3417 C 14 C -9.7172 12.4635 7.6785 C 15 C -10.9359 11.9256 7.2180 C 16 C -11.2163 10.5658 7.4470 C 17 S -12.0542 12.9175 6.3231 S 18 O -11.2851 13.3808 5.0087 O 19 O -13.3748 12.1533 5.8660 O 20 N -12.4517 14.3325 7.1352 N 21 F -4.8552 10.0636 13.1539 F 22 F -5.6872 9.2673 15.6040 F 23 H -8.2091 7.6206 11.4393 H 24 H -8.9236 6.9439 13.6283 H 25 H -7.7400 7.7158 15.6037 H 26 H -5.2897 9.8493 10.7089 H 27 H -5.8702 8.2869 10.1727 H 28 H -7.3007 10.8496 10.2699 H 29 H -10.5138 8.7596 8.2371 H 30 H -7.8928 12.0620 8.6243 H 31 H -9.4893 13.4466 7.5095 H 32 H -12.0946 10.1505 7.1224 H 33 H -12.7702 15.0968 6.6217 H 34 H -12.5650 14.3158 8.1076 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 4 22 1 7 5 6 2 8 5 21 1 9 6 7 1 10 7 8 1 11 8 9 am 12 9 10 2 13 9 11 1 14 11 12 1 15 11 13 2 16 12 16 2 17 13 14 1 18 14 15 2 19 15 16 1 20 15 17 1 21 17 18 2 22 17 19 2 23 17 20 am 24 1 23 1 25 2 24 1 26 3 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 20 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 3.9177 Crash | -0.5319 Polar | 1.3726 FragIndex | 1 FragRMSD | 0.184 @MOLECULE BindingDB_12017 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.6596 7.9747 12.2470 C 2 C -8.0319 7.6244 13.5621 C 3 C -7.3044 8.1251 14.6596 C 4 C -6.2100 8.9827 14.4430 C 5 C -5.8421 9.3426 13.1310 C 6 F -7.6484 7.7957 15.8778 F 7 C -6.5607 8.8390 12.0164 C 8 C -6.1833 9.1708 10.6136 C 9 N -7.2397 9.8974 9.9717 N 10 C -8.1707 9.4114 9.1558 C 11 O -8.2404 8.1931 9.0078 O 12 C -9.0973 10.2510 8.5225 C 13 C -8.8160 11.6261 8.2925 C 14 C -10.3485 9.7603 8.0745 C 15 C -11.2709 10.5948 7.4131 C 16 C -10.9693 11.9465 7.1723 C 17 C -9.7352 12.4596 7.6216 C 18 S -12.0929 12.9663 6.3164 S 19 O -11.3356 13.4003 4.9848 O 20 O -13.4121 12.2018 5.8643 O 21 N -12.4858 14.3954 7.1097 N 22 F -4.8297 10.1593 12.9860 F 23 H -8.1923 7.6043 11.4496 H 24 H -8.8316 7.0009 13.7128 H 25 H -5.6848 9.3406 15.2423 H 26 H -5.2914 9.7959 10.5720 H 27 H -5.9331 8.2415 10.0924 H 28 H -7.2801 10.8462 10.1688 H 29 H -7.9242 12.0316 8.5920 H 30 H -10.6148 8.7856 8.2396 H 31 H -12.1619 10.2019 7.1073 H 32 H -9.4916 13.4389 7.4571 H 33 H -12.6193 15.2128 6.5960 H 34 H -12.6473 14.3899 8.0649 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 3 4 2 5 3 6 1 6 4 5 1 7 5 7 2 8 5 22 1 9 7 8 1 10 8 9 1 11 9 10 am 12 10 11 2 13 10 12 1 14 12 13 1 15 12 14 2 16 13 17 2 17 14 15 1 18 15 16 2 19 16 17 1 20 16 18 1 21 18 19 2 22 18 20 2 23 18 21 am 24 1 23 1 25 2 24 1 26 4 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 17 32 1 34 21 33 1 35 21 34 1 @PROPERTY_DATA Total_Score | 3.7815 Crash | -0.5236 Polar | 1.4274 FragIndex | 1 FragRMSD | 0.126 @MOLECULE BindingDB_12018 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.5128 7.9391 12.1427 C 2 C -7.8517 7.4169 13.3991 C 3 C -7.2512 7.9389 14.5519 C 4 C -6.2995 8.9704 14.4454 C 5 C -5.9780 9.5082 13.1810 C 6 C -6.5670 8.9806 12.0058 C 7 C -6.2078 9.4579 10.6451 C 8 N -7.3302 10.1029 10.0376 N 9 C -8.1990 9.5591 9.1823 C 10 O -8.1912 8.3540 8.8982 O 11 C -9.1084 10.3454 8.5384 C 12 C -10.3625 9.8266 8.0827 C 13 C -8.8410 11.7169 8.2729 C 14 C -9.7271 12.5176 7.5562 C 15 C -10.9674 11.9883 7.1173 C 16 C -11.2842 10.6375 7.4121 C 17 S -12.0731 12.9645 6.1933 S 18 O -11.3388 13.5545 4.8972 O 19 O -13.3334 12.1258 5.6994 O 20 N -12.6127 14.3065 7.0693 N 21 F -5.1175 10.4883 13.1298 F 22 F -8.7117 6.4378 13.4913 F 23 H -7.9579 7.5468 11.3060 H 24 H -7.4650 7.5382 15.4774 H 25 H -5.8635 9.3460 15.2926 H 26 H -5.4246 10.2126 10.6606 H 27 H -5.8379 8.6191 10.0625 H 28 H -7.4515 11.0626 10.2015 H 29 H -10.5979 8.8568 8.2672 H 30 H -7.9543 12.1225 8.5982 H 31 H -9.4737 13.4952 7.3445 H 32 H -12.1885 10.2499 7.1020 H 33 H -13.0380 15.0457 6.6211 H 34 H -12.6399 14.3034 8.0367 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 22 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 21 1 9 6 7 1 10 7 8 1 11 8 9 am 12 9 10 2 13 9 11 1 14 11 12 1 15 11 13 2 16 12 16 2 17 13 14 1 18 14 15 2 19 15 16 1 20 15 17 1 21 17 18 2 22 17 19 2 23 17 20 am 24 1 23 1 25 3 24 1 26 4 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 20 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 3.5647 Crash | -0.7220 Polar | 1.3760 FragIndex | 1 FragRMSD | 0.186 @MOLECULE BindingDB_12019 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.7480 9.3563 13.3445 C 2 C -6.1137 8.9046 14.6284 C 3 C -7.2619 8.1080 14.8070 C 4 C -8.0185 7.7208 13.6871 C 5 C -7.6368 8.1439 12.3983 C 6 C -6.5160 8.9940 12.2053 C 7 C -6.1611 9.4585 10.8317 C 8 N -7.2592 10.1252 10.1859 N 9 C -8.0466 9.6505 9.2173 C 10 O -7.9223 8.4838 8.8734 O 11 C -9.0175 10.4423 8.5689 C 12 C -10.2392 9.8771 8.1151 C 13 C -8.8054 11.8211 8.3041 C 14 C -9.7602 12.5930 7.6185 C 15 C -10.9678 12.0133 7.1754 C 16 C -11.1990 10.6464 7.4318 C 17 S -12.1124 12.9728 6.2696 S 18 O -11.3377 13.4016 4.9528 O 19 O -13.4044 12.1542 5.8296 O 20 N -12.5484 14.4030 7.0370 N 21 F -8.3273 7.6928 11.3895 F 22 F -4.6875 10.1207 13.2487 F 23 H -5.5531 9.1704 15.4446 H 24 H -7.5363 7.8045 15.7447 H 25 H -8.8406 7.1207 13.8144 H 26 H -5.3409 10.1711 10.8661 H 27 H -5.7938 8.6212 10.2359 H 28 H -7.4085 11.0355 10.4631 H 29 H -10.4528 8.8886 8.2806 H 30 H -7.9289 12.2755 8.5770 H 31 H -9.5616 13.5810 7.4346 H 32 H -12.0575 10.1951 7.1113 H 33 H -12.8717 15.1520 6.5047 H 34 H -12.6626 14.4236 8.0001 H @BOND 1 1 2 2 2 1 6 1 3 1 22 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 21 1 9 6 7 1 10 7 8 1 11 8 9 am 12 9 10 2 13 9 11 1 14 11 12 1 15 11 13 2 16 12 16 2 17 13 14 1 18 14 15 2 19 15 16 1 20 15 17 1 21 17 18 2 22 17 19 2 23 17 20 am 24 2 23 1 25 3 24 1 26 4 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 20 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 3.3503 Crash | -0.8502 Polar | 1.4297 FragIndex | 1 FragRMSD | 0.216 @MOLECULE BindingDB_12020 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.6681 7.9949 12.2572 C 2 C -8.0298 7.6422 13.5742 C 3 C -7.2734 8.1152 14.6658 C 4 C -6.1636 8.9584 14.4372 C 5 C -5.8070 9.3216 13.1167 C 6 C -6.5528 8.8337 12.0099 C 7 C -6.2006 9.1613 10.6035 C 8 N -7.2652 9.8804 9.9742 N 9 C -8.1836 9.4020 9.1402 C 10 O -8.2318 8.1905 8.9508 O 11 C -9.1139 10.2443 8.5243 C 12 C -10.3634 9.7450 8.0716 C 13 C -8.8366 11.6181 8.2913 C 14 C -9.7476 12.4467 7.6119 C 15 C -10.9825 11.9293 7.1656 C 16 C -11.2870 10.5701 7.4052 C 17 S -12.1001 12.9481 6.3010 S 18 O -11.3244 13.4288 4.9973 O 19 O -13.4075 12.1698 5.8391 O 20 N -12.5324 14.3492 7.1262 N 21 F -4.7807 10.1145 12.9458 F 22 F -7.6136 7.7754 15.8841 F 23 F -5.4672 9.4009 15.4513 F 24 H -8.2224 7.6316 11.4716 H 25 H -8.8392 7.0360 13.7301 H 26 H -5.3100 9.7855 10.5430 H 27 H -5.9575 8.2280 10.0863 H 28 H -7.3166 10.8254 10.1837 H 29 H -10.6238 8.7676 8.2301 H 30 H -7.9487 12.0279 8.5938 H 31 H -9.5044 13.4250 7.4352 H 32 H -12.1763 10.1753 7.0884 H 33 H -12.8295 15.1338 6.6228 H 34 H -12.6067 14.3373 8.0969 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 22 1 6 4 5 1 7 4 23 1 8 5 6 2 9 5 21 1 10 6 7 1 11 7 8 1 12 8 9 am 13 9 10 2 14 9 11 1 15 11 12 1 16 11 13 2 17 12 16 2 18 13 14 1 19 14 15 2 20 15 16 1 21 15 17 1 22 17 18 2 23 17 19 2 24 17 20 am 25 1 24 1 26 2 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 20 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 3.8303 Crash | -0.5127 Polar | 1.3785 FragIndex | 1 FragRMSD | 0.127 @MOLECULE BindingDB_12021 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.7337 9.3319 13.2372 C 2 C -6.0955 8.9242 14.5402 C 3 C -7.2522 8.1548 14.7545 C 4 C -8.0409 7.7706 13.6567 C 5 C -7.6778 8.1666 12.3530 C 6 C -6.5211 8.9554 12.1206 C 7 C -6.1484 9.3275 10.7234 C 8 N -7.2182 10.0298 10.0727 N 9 C -8.0625 9.5630 9.1537 C 10 O -7.9882 8.3777 8.8512 O 11 C -9.0189 10.3746 8.5170 C 12 C -10.2691 9.8436 8.0977 C 13 C -8.7746 11.7470 8.2267 C 14 C -9.7265 12.5394 7.5579 C 15 C -10.9560 11.9921 7.1565 C 16 C -11.2222 10.6295 7.4266 C 17 S -12.1304 12.9563 6.2920 S 18 O -11.4018 13.4223 4.9526 O 19 O -13.3980 12.0799 5.8780 O 20 N -12.6303 14.3464 7.0874 N 21 F -8.4319 7.7639 11.3638 F 22 F -7.5784 7.7966 15.9643 F 23 F -4.6606 10.0703 13.1046 F 24 H -5.5190 9.2072 15.3403 H 25 H -8.8780 7.2004 13.8009 H 26 H -5.2833 9.9911 10.7011 H 27 H -5.8546 8.4156 10.1899 H 28 H -7.3170 10.9584 10.3329 H 29 H -10.5023 8.8592 8.2677 H 30 H -7.8856 12.1854 8.4720 H 31 H -9.5078 13.5195 7.3616 H 32 H -12.1002 10.1984 7.1258 H 33 H -12.9915 15.0886 6.5741 H 34 H -12.7008 14.3500 8.0559 H @BOND 1 1 2 2 2 1 6 1 3 1 23 1 4 2 3 1 5 3 4 2 6 3 22 1 7 4 5 1 8 5 6 2 9 5 21 1 10 6 7 1 11 7 8 1 12 8 9 am 13 9 10 2 14 9 11 1 15 11 12 1 16 11 13 2 17 12 16 2 18 13 14 1 19 14 15 2 20 15 16 1 21 15 17 1 22 17 18 2 23 17 19 2 24 17 20 am 25 2 24 1 26 4 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 20 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 3.2938 Crash | -0.8222 Polar | 1.4071 FragIndex | 1 FragRMSD | 0.175 @MOLECULE BindingDB_12022 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.7703 9.4730 12.9741 C 2 C -6.0976 9.0356 14.2734 C 3 C -7.1149 8.0785 14.4636 C 4 C -7.7937 7.5550 13.3447 C 5 C -7.4606 7.9889 12.0494 C 6 C -6.4489 8.9535 11.8442 C 7 C -6.0963 9.3659 10.4611 C 8 N -7.1783 10.0746 9.8425 N 9 C -8.1321 9.5636 9.0650 C 10 O -8.1862 8.3473 8.9055 O 11 C -9.0887 10.3764 8.4513 C 12 C -8.8375 11.7479 8.1899 C 13 C -10.3415 9.8539 8.0415 C 14 C -11.2885 10.6571 7.3798 C 15 C -11.0112 12.0107 7.1075 C 16 C -9.7829 12.5523 7.5294 C 17 S -12.1461 13.0042 6.2338 S 18 O -11.3786 13.4714 4.9225 O 19 O -13.4562 12.2295 5.7742 O 20 N -12.5480 14.4134 7.0548 N 21 F -7.4208 7.6754 15.6703 F 22 F -8.7264 6.6564 13.4857 F 23 F -5.4500 9.5252 15.2953 F 24 H -5.0237 10.1623 12.8565 H 25 H -7.9574 7.5908 11.2480 H 26 H -5.2321 10.0320 10.4565 H 27 H -5.8025 8.4790 9.8894 H 28 H -7.2168 11.0305 10.0130 H 29 H -7.9471 12.1774 8.4580 H 30 H -10.5814 8.8742 8.2178 H 31 H -12.1791 10.2447 7.0976 H 32 H -9.5590 13.5322 7.3381 H 33 H -12.7655 15.2256 6.5605 H 34 H -12.6321 14.3995 8.0203 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 23 1 5 3 4 2 6 3 21 1 7 4 5 1 8 4 22 1 9 5 6 2 10 6 7 1 11 7 8 1 12 8 9 am 13 9 10 2 14 9 11 1 15 11 12 1 16 11 13 2 17 12 16 2 18 13 14 1 19 14 15 2 20 15 16 1 21 15 17 1 22 17 18 2 23 17 19 2 24 17 20 am 25 1 24 1 26 5 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 20 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 3.3428 Crash | -0.5410 Polar | 1.4194 FragIndex | 1 FragRMSD | 0.143 @MOLECULE BindingDB_12023 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.7623 9.5490 13.1258 C 2 C -6.0783 9.0316 14.4000 C 3 C -7.1020 8.0802 14.5490 C 4 C -7.8000 7.6356 13.4139 C 5 C -7.4766 8.1379 12.1396 C 6 C -6.4574 9.1072 11.9705 C 7 C -6.1147 9.5927 10.6007 C 8 N -7.2283 10.2607 9.9873 N 9 C -8.1333 9.7349 9.1632 C 10 O -8.0917 8.5326 8.9129 O 11 C -9.1402 10.5125 8.5797 C 12 C -8.9865 11.9075 8.3852 C 13 C -10.3378 9.9194 8.1071 C 14 C -11.3199 10.6769 7.4427 C 15 C -11.1333 12.0543 7.2211 C 16 C -9.9656 12.6660 7.7145 C 17 S -12.2750 12.9810 6.2821 S 18 O -11.4915 13.6775 5.0858 O 19 O -13.4034 12.0390 5.6722 O 20 N -13.0427 14.1840 7.1701 N 21 F -8.1371 7.6772 11.1119 F 22 F -4.8120 10.4429 13.0412 F 23 F -8.7405 6.7438 13.5415 F 24 F -7.4011 7.6087 15.7316 F 25 F -5.4240 9.4303 15.4559 F 26 H -5.2947 10.3115 10.6169 H 27 H -5.7618 8.7409 10.0125 H 28 H -7.3286 11.2008 10.2040 H 29 H -8.1384 12.3873 8.6950 H 30 H -10.5084 8.9187 8.2363 H 31 H -12.1603 10.2064 7.1048 H 32 H -9.8048 13.6644 7.5653 H 33 H -13.8953 14.5231 6.8629 H 34 H -12.7746 14.3467 8.0870 H @BOND 1 1 2 2 2 1 6 1 3 1 22 1 4 2 3 1 5 2 25 1 6 3 4 2 7 3 24 1 8 4 5 1 9 4 23 1 10 5 6 2 11 5 21 1 12 6 7 1 13 7 8 1 14 8 9 am 15 9 10 2 16 9 11 1 17 11 12 1 18 11 13 2 19 12 16 2 20 13 14 1 21 14 15 2 22 15 16 1 23 15 17 1 24 17 18 2 25 17 19 2 26 17 20 am 27 7 26 1 28 7 27 1 29 8 28 1 30 12 29 1 31 13 30 1 32 14 31 1 33 16 32 1 34 20 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 3.1254 Crash | -1.0427 Polar | 1.1880 FragIndex | 1 FragRMSD | 0.258