@MOLECULE BindingDB_12013 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.7100 7.7033 10.6189 C 2 C -0.6636 8.5729 10.9681 C 3 C -0.0713 8.4862 12.2422 C 4 C -0.5246 7.5208 13.1617 C 5 C -1.5750 6.6533 12.8094 C 6 C -2.1810 6.7208 11.5261 C 7 C -3.2732 5.8127 11.0776 C 8 N -3.6962 4.8508 12.0520 N 9 C -4.9280 4.6127 12.5029 C 10 O -5.8620 5.2635 12.0395 O 11 C -5.1757 3.6922 13.5292 C 12 C -4.2029 2.7386 13.9415 C 13 C -6.4226 3.6821 14.2163 C 14 C -6.6712 2.7870 15.2707 C 15 C -5.6953 1.8482 15.6642 C 16 C -4.4538 1.8371 14.9921 C 17 S -5.9855 0.7157 16.9557 S 18 O -6.0061 -0.7224 16.2794 O 19 O -4.7940 0.7849 18.0038 O 20 N -7.4619 0.8868 17.7411 N 21 H -2.1267 7.7825 9.6853 H 22 H -0.3314 9.2689 10.2962 H 23 H 0.6927 9.1142 12.4936 H 24 H -0.0775 7.4411 14.0777 H 25 H -1.8742 5.9618 13.5004 H 26 H -4.1155 6.4308 10.7444 H 27 H -2.9060 5.2535 10.2138 H 28 H -2.9900 4.3130 12.4344 H 29 H -3.2896 2.6804 13.4779 H 30 H -7.1639 4.3507 13.9772 H 31 H -7.5661 2.8355 15.7645 H 32 H -3.7204 1.1714 15.2682 H 33 H -7.7675 0.1857 18.3408 H 34 H -7.9518 1.7289 17.7014 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 | 4.3525 Crash | -0.6158 Polar | 3.9020 FragIndex | 1 FragRMSD | 0.853 @MOLECULE BindingDB_12014 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.6343 6.6720 12.8260 C 2 C -0.5293 7.4530 13.2056 C 3 C 0.0560 8.3363 12.2801 C 4 C -0.4480 8.4167 10.9686 C 5 C -1.5489 7.6184 10.5837 C 6 C -2.1525 6.7169 11.5046 C 7 C -3.3749 5.9301 11.1685 C 8 N -3.6903 4.8851 12.1044 N 9 C -4.9227 4.6004 12.5267 C 10 O -5.8561 5.2416 12.0549 O 11 C -5.1678 3.6691 13.5388 C 12 C -6.3967 3.6797 14.2486 C 13 C -4.2059 2.6911 13.9191 C 14 C -4.4618 1.7729 14.9596 C 15 C -5.6928 1.8047 15.6566 C 16 C -6.6447 2.7702 15.2892 C 17 S -6.0521 0.6430 16.9115 S 18 O -5.9747 -0.7946 16.2235 O 19 O -4.9266 0.7114 18.0330 O 20 N -7.5877 0.7460 17.5963 N 21 F -2.0052 7.7626 9.3687 F 22 H -2.0572 6.0636 13.5234 H 23 H -0.1747 7.4064 14.1629 H 24 H 0.8444 8.9219 12.5594 H 25 H -0.0265 9.0723 10.3097 H 26 H -4.2045 6.6503 11.1368 H 27 H -3.2805 5.4699 10.1779 H 28 H -2.9512 4.3922 12.4894 H 29 H -7.1113 4.3800 14.0345 H 30 H -3.3011 2.6277 13.4391 H 31 H -3.7517 1.0794 15.2145 H 32 H -7.5351 2.8203 15.7772 H 33 H -7.8808 0.0683 18.2289 H 34 H -8.0992 1.5765 17.5075 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 | 4.2040 Crash | -0.6943 Polar | 3.7388 FragIndex | 1 FragRMSD | 0.837 @MOLECULE BindingDB_12015 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.6551 7.5889 10.6992 C 2 C -0.6402 8.4598 11.1507 C 3 C -0.1314 8.3319 12.4559 C 4 C -0.6433 7.3386 13.3126 C 5 C -1.6620 6.4743 12.8581 C 6 F 0.8138 9.1366 12.8823 F 7 C -2.1758 6.5863 11.5442 C 8 C -3.2425 5.7014 11.0112 C 9 N -3.6997 4.7223 11.9455 N 10 C -4.9125 4.5963 12.4857 C 11 O -5.8099 5.3388 12.0926 O 12 C -5.1728 3.6818 13.5152 C 13 C -6.3979 3.7260 14.2369 C 14 C -4.2129 2.7159 13.9265 C 15 C -4.4832 1.8145 14.9724 C 16 C -5.7217 1.8461 15.6369 C 17 C -6.6616 2.8304 15.2891 C 18 S -6.0615 0.7003 16.9056 S 19 O -5.9330 -0.7247 16.2172 O 20 O -4.9979 0.7463 18.0834 O 21 N -7.6291 0.7398 17.5017 N 22 H -1.9985 7.7034 9.7469 H 23 H -0.2676 9.1855 10.5246 H 24 H -0.2736 7.2392 14.2635 H 25 H -2.0158 5.7621 13.4995 H 26 H -4.0592 6.3225 10.6480 H 27 H -2.8545 5.1663 10.1482 H 28 H -3.0218 4.1092 12.2571 H 29 H -7.1176 4.4178 14.0125 H 30 H -3.3069 2.6394 13.4643 H 31 H -3.7738 1.1188 15.2255 H 32 H -7.5577 2.8960 15.7814 H 33 H -8.0911 -0.0933 17.7009 H 34 H -8.0987 1.5848 17.5930 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 | 3.9929 Crash | -0.5689 Polar | 3.6055 FragIndex | 1 FragRMSD | 0.850 @MOLECULE BindingDB_12016 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.6635 7.6121 10.6290 C 2 C -0.6398 8.4950 11.0134 C 3 C -0.1053 8.4281 12.3143 C 4 C -0.6119 7.4944 13.2365 C 5 C -1.6454 6.6083 12.8508 C 6 C -2.1715 6.6395 11.5289 C 7 C -3.2316 5.7115 11.0188 C 8 N -3.7013 4.7500 11.9643 N 9 C -4.9385 4.5771 12.4355 C 10 O -5.8350 5.3051 12.0113 O 11 C -5.2026 3.6684 13.4602 C 12 C -6.4041 3.7442 14.2206 C 13 C -4.2740 2.6536 13.8280 C 14 C -4.5317 1.7686 14.8864 C 15 C -5.7247 1.8724 15.6328 C 16 C -6.6611 2.8678 15.2892 C 17 S -6.0259 0.7525 16.9235 S 18 O -6.0257 -0.6915 16.2618 O 19 O -4.8176 0.8221 17.9522 O 20 N -7.4962 0.9254 17.7199 N 21 F -2.0983 5.7852 13.7602 F 22 F -0.1165 7.4614 14.4441 F 23 H -2.0290 7.6739 9.6759 H 24 H -0.2744 9.1804 10.3452 H 25 H 0.6449 9.0705 12.5882 H 26 H -4.0437 6.3206 10.6070 H 27 H -2.8049 5.1349 10.1924 H 28 H -3.0171 4.1550 12.3130 H 29 H -7.1155 4.4577 14.0065 H 30 H -3.4011 2.5319 13.3110 H 31 H -3.8458 1.0474 15.1093 H 32 H -7.5277 2.9698 15.8199 H 33 H -7.7761 0.2555 18.3597 H 34 H -7.9807 1.7633 17.6581 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 | 4.5308 Crash | -0.5045 Polar | 3.9336 FragIndex | 1 FragRMSD | 0.835 @MOLECULE BindingDB_12017 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.5683 6.4687 12.7487 C 2 C -0.5592 7.3526 13.1829 C 3 C -0.1178 8.3907 12.3410 C 4 C -0.6792 8.5290 11.0570 C 5 C -1.6825 7.6418 10.6199 C 6 F 0.8112 9.2128 12.7453 F 7 C -2.1556 6.6036 11.4641 C 8 C -3.2343 5.6869 10.9758 C 9 N -3.6810 4.7286 11.9450 N 10 C -4.9130 4.5748 12.4464 C 11 O -5.8134 5.3137 12.0457 O 12 C -5.1657 3.6782 13.4877 C 13 C -4.2115 2.7090 13.9093 C 14 C -6.3969 3.7112 14.1996 C 15 C -6.6657 2.8251 15.2599 C 16 C -5.7062 1.8733 15.6524 C 17 C -4.4755 1.8218 14.9688 C 18 S -6.0141 0.7438 16.9428 S 19 O -6.0174 -0.6944 16.2626 O 20 O -4.8439 0.7993 18.0159 O 21 N -7.5007 0.8754 17.7085 N 22 F -2.1665 7.8099 9.4167 F 23 H -1.8623 5.7320 13.3960 H 24 H -0.1422 7.2376 14.1111 H 25 H -0.3534 9.2795 10.4416 H 26 H -4.0655 6.3050 10.6162 H 27 H -2.8571 5.1223 10.1176 H 28 H -3.0033 4.1186 12.2762 H 29 H -3.3044 2.6234 13.4461 H 30 H -7.1216 4.3952 13.9604 H 31 H -7.5582 2.8952 15.7505 H 32 H -3.7621 1.1389 15.2425 H 33 H -7.7987 0.1609 18.2898 H 34 H -8.0293 1.6867 17.6101 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 | 4.2434 Crash | -0.5920 Polar | 3.8591 FragIndex | 1 FragRMSD | 0.832 @MOLECULE BindingDB_12018 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.6261 6.6884 12.8025 C 2 C -0.5973 7.5785 13.1696 C 3 C -0.0804 8.4876 12.2298 C 4 C -0.6093 8.5148 10.9284 C 5 C -1.6336 7.6201 10.5580 C 6 C -2.1568 6.6831 11.4868 C 7 C -3.2168 5.7323 11.0509 C 8 N -3.6535 4.8003 12.0494 N 9 C -4.8987 4.5770 12.4836 C 10 O -5.8200 5.2406 12.0124 O 11 C -5.1618 3.6476 13.4948 C 12 C -4.2233 2.6466 13.8684 C 13 C -6.3829 3.6856 14.2177 C 14 C -6.6412 2.7969 15.2707 C 15 C -5.7000 1.8150 15.6287 C 16 C -4.4870 1.7461 14.9125 C 17 S -5.9933 0.7223 16.9472 S 18 O -6.0129 -0.7300 16.3019 O 19 O -4.7892 0.7901 17.9821 O 20 N -7.4700 0.9293 17.7160 N 21 F -2.0907 7.6772 9.3292 F 22 F -0.1101 7.5543 14.3776 F 23 H -1.9778 6.0349 13.5118 H 24 H 0.6756 9.1376 12.4884 H 25 H -0.2387 9.1798 10.2485 H 26 H -4.0470 6.3117 10.6546 H 27 H -2.8116 5.1479 10.2151 H 28 H -2.9548 4.2552 12.4368 H 29 H -3.3335 2.5474 13.3663 H 30 H -7.1025 4.3827 14.0010 H 31 H -7.5228 2.8731 15.7858 H 32 H -3.7813 1.0365 15.1459 H 33 H -7.9237 0.1724 18.1199 H 34 H -7.8594 1.8182 17.7821 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 | 4.3494 Crash | -0.5873 Polar | 3.9145 FragIndex | 1 FragRMSD | 0.815 @MOLECULE BindingDB_12019 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.5014 7.5318 10.6583 C 2 C -0.4135 8.3331 11.0330 C 3 C 0.0835 8.2720 12.3499 C 4 C -0.5173 7.4062 13.2826 C 5 C -1.6042 6.5960 12.9119 C 6 C -2.1095 6.6327 11.5779 C 7 C -3.2558 5.7853 11.1047 C 8 N -3.7069 4.7679 12.0045 N 9 C -4.9159 4.6428 12.5670 C 10 O -5.7827 5.4664 12.2602 O 11 C -5.1928 3.6822 13.5555 C 12 C -4.2445 2.6958 13.9424 C 13 C -6.4353 3.6821 14.2426 C 14 C -6.7009 2.7651 15.2709 C 15 C -5.7527 1.7980 15.6410 C 16 C -4.5213 1.7734 14.9630 C 17 S -6.0918 0.6486 16.8920 S 18 O -5.8799 -0.7730 16.2074 O 19 O -5.0529 0.6495 18.0980 O 20 N -7.6813 0.5451 17.4204 N 21 F -2.1067 5.8402 13.8485 F 22 F -1.9318 7.6375 9.4260 F 23 H 0.0330 8.9613 10.3539 H 24 H 0.8809 8.8501 12.6169 H 25 H -0.1465 7.3673 14.2412 H 26 H -4.0636 6.4677 10.8169 H 27 H -2.9397 5.2613 10.2086 H 28 H -3.0407 4.1136 12.2460 H 29 H -3.3362 2.6303 13.4770 H 30 H -7.1667 4.3600 14.0058 H 31 H -7.5966 2.8103 15.7587 H 32 H -3.8074 1.0825 15.2112 H 33 H -8.2017 -0.2636 17.2401 H 34 H -8.1318 1.3299 17.7583 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 | 3.3958 Crash | -0.8867 Polar | 3.1380 FragIndex | 1 FragRMSD | 0.831 @MOLECULE BindingDB_12020 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.6487 6.6837 12.9423 C 2 C -0.6713 7.6061 13.3651 C 3 C -0.1734 8.5637 12.4672 C 4 C -0.6458 8.5984 11.1419 C 5 C -1.6147 7.6601 10.7172 C 6 C -2.1379 6.6879 11.6104 C 7 C -3.1643 5.7176 11.1215 C 8 N -3.6301 4.7797 12.1038 N 9 C -4.8724 4.5887 12.5428 C 10 O -5.7802 5.2687 12.0749 O 11 C -5.1476 3.6811 13.5768 C 12 C -6.4002 3.6951 14.2473 C 13 C -4.1897 2.7239 14.0188 C 14 C -4.4745 1.8269 15.0613 C 15 C -5.7286 1.8515 15.7025 C 16 C -6.6848 2.8006 15.2923 C 17 S -6.0819 0.7028 16.9601 S 18 O -5.9932 -0.7333 16.2881 O 19 O -4.9688 0.8012 18.0890 O 20 N -7.6071 0.8325 17.6535 N 21 F -2.0321 7.7194 9.4790 F 22 F 0.7295 9.4176 12.8753 F 23 F -0.1758 9.4932 10.3110 F 24 H -1.9856 6.0048 13.6252 H 25 H -0.3259 7.5784 14.3279 H 26 H -3.9931 6.2894 10.6974 H 27 H -2.7220 5.1361 10.3080 H 28 H -2.9380 4.2371 12.5099 H 29 H -7.1279 4.3675 13.9865 H 30 H -3.2717 2.6529 13.5754 H 31 H -3.7634 1.1485 15.3452 H 32 H -7.5915 2.8522 15.7547 H 33 H -7.8559 0.2221 18.3632 H 34 H -8.1458 1.6235 17.4961 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 | 4.2496 Crash | -0.6237 Polar | 3.7831 FragIndex | 1 FragRMSD | 0.841 @MOLECULE BindingDB_12021 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.5518 7.5797 10.5895 C 2 C -0.5102 8.4555 10.9475 C 3 C 0.0234 8.4240 12.2422 C 4 C -0.4858 7.5155 13.1821 C 5 C -1.5378 6.6445 12.8353 C 6 C -2.0898 6.6558 11.5230 C 7 C -3.1827 5.7504 11.0598 C 8 N -3.6690 4.8242 12.0301 N 9 C -4.9201 4.5980 12.4240 C 10 O -5.8301 5.2418 11.9063 O 11 C -5.2127 3.6811 13.4384 C 12 C -6.3886 3.8007 14.2238 C 13 C -4.3344 2.6090 13.7503 C 14 C -4.6059 1.7185 14.8048 C 15 C -5.7744 1.8690 15.5791 C 16 C -6.6621 2.9209 15.2859 C 17 S -6.0586 0.7717 16.8980 S 18 O -6.0425 -0.6861 16.2682 O 19 O -4.8799 0.8433 17.9592 O 20 N -7.5547 0.8990 17.6420 N 21 F -1.9615 5.8395 13.7756 F 22 F 0.9976 9.2305 12.5623 F 23 F -1.9937 7.6511 9.3647 F 24 H -0.1321 9.1146 10.2635 H 25 H -0.0840 7.4959 14.1276 H 26 H -3.9940 6.3719 10.6647 H 27 H -2.8015 5.1516 10.2310 H 28 H -2.9815 4.2978 12.4633 H 29 H -7.0553 4.5647 14.0538 H 30 H -3.4761 2.4538 13.2173 H 31 H -3.9436 0.9666 15.0041 H 32 H -7.5038 3.0711 15.8497 H 33 H -7.9289 0.1299 18.0995 H 34 H -7.9610 1.7709 17.7566 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 | 4.1235 Crash | -0.7962 Polar | 4.0599 FragIndex | 1 FragRMSD | 0.843 @MOLECULE BindingDB_12022 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.6849 7.6146 10.6235 C 2 C -0.6863 8.5087 11.0510 C 3 C -0.1887 8.4332 12.3686 C 4 C -0.7004 7.4635 13.2535 C 5 C -1.7001 6.5726 12.8207 C 6 C -2.2019 6.6256 11.4951 C 7 C -3.2335 5.6822 10.9797 C 8 N -3.7037 4.7503 11.9584 N 9 C -4.9394 4.5911 12.4441 C 10 O -5.8363 5.3206 12.0183 O 11 C -5.2033 3.6989 13.4845 C 12 C -6.4141 3.7646 14.2283 C 13 C -4.2757 2.6831 13.8509 C 14 C -4.5378 1.7898 14.9026 C 15 C -5.7459 1.8743 15.6265 C 16 C -6.6769 2.8736 15.2842 C 17 S -6.0626 0.7350 16.9031 S 18 O -5.9660 -0.7011 16.2337 O 19 O -4.9372 0.8249 18.0231 O 20 N -7.5735 0.7865 17.6283 N 21 F 0.7530 9.2486 12.7609 F 22 F -0.2369 7.3668 14.4731 F 23 F -0.2061 9.3908 10.2183 F 24 H -2.0293 7.6779 9.6619 H 25 H -2.0526 5.8826 13.4902 H 26 H -4.0530 6.2714 10.5576 H 27 H -2.8026 5.0932 10.1682 H 28 H -3.0322 4.1491 12.3176 H 29 H -7.1191 4.4770 14.0170 H 30 H -3.3965 2.5644 13.3449 H 31 H -3.8402 1.0785 15.1378 H 32 H -7.5480 2.9713 15.8091 H 33 H -7.8221 0.0925 18.2588 H 34 H -8.1326 1.5724 17.5311 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 | 4.4519 Crash | -0.5034 Polar | 3.8123 FragIndex | 1 FragRMSD | 0.829 @MOLECULE BindingDB_12023 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.5930 6.6468 12.7896 C 2 C -0.5759 7.5523 13.1537 C 3 C -0.1161 8.5120 12.2318 C 4 C -0.6749 8.5652 10.9437 C 5 C -1.6909 7.6581 10.5743 C 6 C -2.1695 6.6798 11.4865 C 7 C -3.2528 5.7555 11.0228 C 8 N -3.7048 4.7694 11.9635 N 9 C -4.9287 4.5975 12.4604 C 10 O -5.8405 5.3024 12.0387 O 11 C -5.1871 3.6775 13.4905 C 12 C -6.4117 3.7138 14.2145 C 13 C -4.2348 2.6978 13.8788 C 14 C -4.4900 1.8024 14.9354 C 15 C -5.7066 1.8621 15.6391 C 16 C -6.6649 2.8260 15.2775 C 17 S -6.0012 0.7383 16.9394 S 18 O -6.0295 -0.7069 16.2818 O 19 O -4.7970 0.7977 17.9740 O 20 N -7.4600 0.9243 17.7535 N 21 F -2.1823 7.7481 9.3621 F 22 F -1.9779 5.7947 13.7046 F 23 F -0.2523 9.4646 10.0905 F 24 F 0.8219 9.3542 12.5755 F 25 F -0.0562 7.5060 14.3543 F 26 H -4.0887 6.3666 10.6674 H 27 H -2.8742 5.1964 10.1618 H 28 H -3.0149 4.1744 12.2888 H 29 H -7.1352 4.4007 13.9916 H 30 H -3.3423 2.6134 13.3931 H 31 H -3.7775 1.1109 15.1792 H 32 H -7.5476 2.8948 15.7817 H 33 H -7.7192 0.2788 18.4345 H 34 H -7.9951 1.7245 17.6196 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 | 4.4222 Crash | -0.5265 Polar | 3.8785 FragIndex | 1 FragRMSD | 0.816