@MOLECULE BindingDB_12013 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.6613 7.7646 15.2750 C 2 C -1.0132 8.6171 16.1894 C 3 C -0.9730 10.0010 15.9537 C 4 C -1.6003 10.5357 14.8152 C 5 C -2.2686 9.6818 13.9146 C 6 C -2.3074 8.2836 14.1315 C 7 C -2.9421 7.3761 13.1405 C 8 N -3.5305 6.1946 13.7013 N 9 C -4.5464 6.1363 14.5528 C 10 O -5.1380 7.1764 14.8464 O 11 C -4.9461 4.9257 15.1314 C 12 C -4.0724 3.8044 15.1964 C 13 C -6.2339 4.7742 15.7017 C 14 C -6.6452 3.5672 16.2924 C 15 C -5.7656 2.4685 16.3434 C 16 C -4.4742 2.6003 15.7984 C 17 S -6.2368 0.9705 17.1004 S 18 O -5.9876 -0.2022 16.0582 O 19 O -5.3551 0.6834 18.3895 O 20 N -7.8674 0.8418 17.4731 N 21 H -1.6514 6.7580 15.4522 H 22 H -0.5595 8.2264 17.0202 H 23 H -0.4756 10.6146 16.6048 H 24 H -1.5619 11.5437 14.6339 H 25 H -2.7024 10.0872 13.0848 H 26 H -3.6986 7.8968 12.5414 H 27 H -2.1600 7.0522 12.4503 H 28 H -3.1338 5.3480 13.4433 H 29 H -3.1168 3.8627 14.8250 H 30 H -6.8992 5.5512 15.6826 H 31 H -7.5829 3.5086 16.6879 H 32 H -3.8120 1.8188 15.8449 H 33 H -8.2929 -0.0326 17.3938 H 34 H -8.4177 1.6365 17.4804 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 | 6.1583 Crash | -1.2820 Polar | 2.8884 FragIndex | 1 FragRMSD | 0.857 @MOLECULE BindingDB_12014 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.6304 7.7770 15.2542 C 2 C -1.0031 8.6252 16.1867 C 3 C -1.0116 10.0177 15.9814 C 4 C -1.6796 10.5608 14.8688 C 5 C -2.3337 9.7095 13.9557 C 6 C -2.3247 8.3040 14.1374 C 7 C -2.9347 7.3729 13.1392 C 8 N -3.5160 6.1991 13.7109 N 9 C -4.5840 6.1192 14.4968 C 10 O -5.2303 7.1438 14.7132 O 11 C -4.9695 4.9065 15.0817 C 12 C -6.2807 4.7394 15.5988 C 13 C -4.0730 3.8129 15.2227 C 14 C -4.4741 2.6115 15.8282 C 15 C -5.7863 2.4635 16.3120 C 16 C -6.6875 3.5347 16.1959 C 17 S -6.2475 0.9756 17.0854 S 18 O -5.9644 -0.2357 16.0955 O 19 O -5.4107 0.7431 18.4141 O 20 N -7.8927 0.8430 17.3854 N 21 F -2.9259 10.2633 12.9356 F 22 H -1.5966 6.7648 15.4043 H 23 H -0.5277 8.2382 17.0056 H 24 H -0.5362 10.6361 16.6394 H 25 H -1.6858 11.5701 14.7256 H 26 H -3.6827 7.8658 12.5197 H 27 H -2.1327 7.0498 12.4766 H 28 H -3.0500 5.3713 13.5176 H 29 H -6.9641 5.4935 15.5193 H 30 H -3.1065 3.8765 14.8982 H 31 H -3.8062 1.8424 15.9144 H 32 H -7.6493 3.4478 16.5377 H 33 H -8.3048 -0.0319 17.3422 H 34 H -8.4509 1.6295 17.3891 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 | 6.1748 Crash | -1.3026 Polar | 2.8467 FragIndex | 1 FragRMSD | 0.836 @MOLECULE BindingDB_12015 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.2848 9.7066 13.8482 C 2 C -1.5685 10.5656 14.6963 C 3 C -0.9189 10.0626 15.8421 C 4 C -0.9628 8.6826 16.1148 C 5 C -1.6596 7.8161 15.2482 C 6 F -0.2364 10.8671 16.6122 F 7 C -2.3454 8.3172 14.1096 C 8 C -3.0541 7.4220 13.1535 C 9 N -3.6016 6.2309 13.7308 N 10 C -4.6291 6.1527 14.5712 C 11 O -5.2638 7.1715 14.8246 O 12 C -4.9902 4.9422 15.1718 C 13 C -4.1308 3.8111 15.1599 C 14 C -6.2481 4.7859 15.8094 C 15 C -6.6296 3.5686 16.4012 C 16 C -5.7665 2.4550 16.3690 C 17 C -4.5064 2.5939 15.7547 C 18 S -6.2434 0.9512 17.1064 S 19 O -5.9434 -0.2372 16.0930 O 20 O -5.4307 0.7022 18.4522 O 21 N -7.8951 0.8425 17.3896 N 22 H -2.7372 10.0918 13.0217 H 23 H -1.5146 11.5662 14.4790 H 24 H -0.4939 8.3045 16.9400 H 25 H -1.6400 6.8144 15.4526 H 26 H -3.8650 7.9616 12.6527 H 27 H -2.3254 7.1196 12.3990 H 28 H -3.1906 5.3862 13.4571 H 29 H -3.1981 3.8695 14.7517 H 30 H -6.9073 5.5671 15.8643 H 31 H -7.5354 3.5117 16.8748 H 32 H -3.8441 1.8124 15.7545 H 33 H -8.3110 -0.0425 17.3708 H 34 H -8.4522 1.6342 17.3002 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 | 5.8962 Crash | -1.2839 Polar | 2.7420 FragIndex | 1 FragRMSD | 0.862 @MOLECULE BindingDB_12016 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.6880 7.8006 15.2188 C 2 C -0.9870 8.6186 16.1284 C 3 C -0.9254 10.0083 15.9226 C 4 C -1.5718 10.5815 14.8125 C 5 C -2.2938 9.7654 13.9148 C 6 C -2.3697 8.3608 14.1077 C 7 C -3.0752 7.4778 13.1301 C 8 N -3.6497 6.2819 13.6749 N 9 C -4.6432 6.2083 14.5545 C 10 O -5.2196 7.2429 14.8777 O 11 C -5.0311 4.9945 15.1397 C 12 C -4.1901 3.8480 15.0994 C 13 C -6.2616 4.8637 15.8376 C 14 C -6.6555 3.6464 16.4201 C 15 C -5.8237 2.5142 16.3370 C 16 C -4.5776 2.6275 15.6892 C 17 S -6.2915 1.0116 17.0755 S 18 O -5.9821 -0.1822 16.0680 O 19 O -5.4529 0.7580 18.4041 O 20 N -7.9345 0.8764 17.3843 N 21 F -2.8700 10.3333 12.8895 F 22 F -1.4813 11.8730 14.6272 F 23 H -1.6927 6.7923 15.3731 H 24 H -0.5197 8.2045 16.9342 H 25 H -0.3990 10.5939 16.5761 H 26 H -3.8609 8.0207 12.6042 H 27 H -2.3425 7.1801 12.3781 H 28 H -3.2738 5.4418 13.3674 H 29 H -3.2672 3.8939 14.6585 H 30 H -6.8955 5.6613 15.9273 H 31 H -7.5535 3.5996 16.9071 H 32 H -3.9420 1.8262 15.6437 H 33 H -8.3366 -0.0096 17.3643 H 34 H -8.5059 1.6538 17.2607 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 | 6.4259 Crash | -1.1059 Polar | 2.8541 FragIndex | 1 FragRMSD | 0.848 @MOLECULE BindingDB_12017 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.3144 8.0958 15.4591 C 2 C -1.2191 8.7037 16.0953 C 3 C -0.8846 10.0395 15.7978 C 4 C -1.6587 10.7622 14.8694 C 5 C -2.7369 10.1491 14.2103 C 6 F 0.1436 10.6096 16.3678 F 7 C -3.0759 8.8018 14.4924 C 8 C -4.2031 8.1738 13.7474 C 9 N -4.7013 6.9240 14.2438 N 10 C -4.0519 5.7650 14.2812 C 11 O -2.9298 5.7150 13.7789 O 12 C -4.5696 4.6550 14.9586 C 13 C -5.9422 4.5637 15.3170 C 14 C -3.7263 3.5778 15.3374 C 15 C -4.2292 2.4566 16.0194 C 16 C -5.5994 2.3683 16.3306 C 17 C -6.4471 3.4412 15.9931 C 18 S -6.2215 0.9498 17.1306 S 19 O -5.9498 -0.2810 16.1666 O 20 O -5.4522 0.6878 18.4936 O 21 N -7.8801 0.9749 17.3952 N 22 F -3.4006 10.8544 13.3336 F 23 H -2.5407 7.1269 15.7001 H 24 H -0.6647 8.1676 16.7740 H 25 H -1.4221 11.7367 14.6670 H 26 H -5.0498 8.8691 13.7655 H 27 H -3.9043 8.0462 12.7028 H 28 H -5.5902 6.9403 14.6252 H 29 H -6.5986 5.3122 15.0826 H 30 H -2.7233 3.6076 15.1375 H 31 H -3.5851 1.7074 16.2882 H 32 H -7.4399 3.4141 16.2347 H 33 H -8.3720 0.1431 17.4066 H 34 H -8.3576 1.8157 17.3530 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 | 6.0579 Crash | -1.0179 Polar | 2.7478 FragIndex | 1 FragRMSD | 1.232 @MOLECULE BindingDB_12018 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.4462 9.8057 13.9415 C 2 C -1.7356 10.6589 14.8107 C 3 C -1.0030 10.1168 15.8815 C 4 C -0.9734 8.7243 16.0730 C 5 C -1.6500 7.8707 15.1806 C 6 C -2.4232 8.3999 14.1171 C 7 C -3.1307 7.5205 13.1405 C 8 N -3.7084 6.3259 13.6895 N 9 C -4.6956 6.2340 14.5712 C 10 O -5.2694 7.2626 14.9109 O 11 C -5.0732 5.0063 15.1383 C 12 C -4.2502 3.8550 15.0390 C 13 C -6.2753 4.8730 15.8791 C 14 C -6.6594 3.6443 16.4511 C 15 C -5.8433 2.5060 16.3107 C 16 C -4.6260 2.6262 15.6143 C 17 S -6.2865 0.9961 17.0611 S 18 O -6.0172 -0.1772 16.0245 O 19 O -5.4005 0.7372 18.3544 O 20 N -7.9129 0.8653 17.4566 N 21 F -1.5180 6.5848 15.3626 F 22 F -1.7296 11.9494 14.6087 F 23 H -2.9548 10.2205 13.1581 H 24 H -0.4810 10.7273 16.5213 H 25 H -0.4361 8.3375 16.8517 H 26 H -3.9125 8.0707 12.6077 H 27 H -2.3985 7.2172 12.3960 H 28 H -3.3288 5.4926 13.3776 H 29 H -3.3476 3.8933 14.5574 H 30 H -6.8999 5.6709 16.0099 H 31 H -7.5369 3.5946 16.9741 H 32 H -3.9993 1.8193 15.5207 H 33 H -8.3325 -0.0078 17.4133 H 34 H -8.4802 1.6497 17.3845 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 | 5.4163 Crash | -1.5783 Polar | 2.9232 FragIndex | 1 FragRMSD | 0.863 @MOLECULE BindingDB_12019 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.1785 7.9582 15.2540 C 2 C -1.2089 8.6119 16.0291 C 3 C -1.0013 9.9973 15.8932 C 4 C -1.8028 10.7315 15.0022 C 5 C -2.7967 10.0944 14.2376 C 6 C -2.9950 8.6865 14.3336 C 7 C -3.9637 7.9917 13.4334 C 8 N -4.5366 6.8195 14.0318 N 9 C -4.0437 5.5857 13.9397 C 10 O -2.9856 5.4339 13.3334 O 11 C -4.5660 4.5259 14.6833 C 12 C -5.9237 4.5007 15.1000 C 13 C -3.7394 3.4446 15.0823 C 14 C -4.2414 2.3738 15.8388 C 15 C -5.5980 2.3498 16.2166 C 16 C -6.4361 3.4237 15.8497 C 17 S -6.2147 1.0013 17.1249 S 18 O -5.9698 -0.2456 16.1738 O 19 O -5.3911 0.7153 18.4489 O 20 N -7.8651 0.9974 17.4070 N 21 F -3.5122 10.8404 13.4290 F 22 F -2.3080 6.6703 15.4421 F 23 H -0.6475 8.0787 16.7007 H 24 H -0.2823 10.4617 16.4489 H 25 H -1.6578 11.7440 14.9188 H 26 H -4.8010 8.6198 13.1378 H 27 H -3.4334 7.7470 12.5109 H 28 H -5.3050 6.9630 14.6208 H 29 H -6.5657 5.2514 14.8402 H 30 H -2.7454 3.4295 14.8424 H 31 H -3.6091 1.6144 16.1011 H 32 H -7.4268 3.4322 16.1126 H 33 H -8.3749 0.1962 17.2351 H 34 H -8.3250 1.8444 17.4663 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 | 5.2584 Crash | -1.5730 Polar | 2.9168 FragIndex | 1 FragRMSD | 1.240 @MOLECULE BindingDB_12020 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.1711 8.0619 15.3549 C 2 C -1.1817 8.7522 16.0835 C 3 C -0.9433 10.1158 15.8296 C 4 C -1.6888 10.7811 14.8383 C 5 C -2.6749 10.0870 14.1071 C 6 C -2.9515 8.7214 14.3728 C 7 C -4.0244 8.0237 13.5986 C 8 N -4.5354 6.8089 14.1581 N 9 C -3.8902 5.6603 14.2940 C 10 O -2.7408 5.6022 13.8917 O 11 C -4.4677 4.5618 14.9454 C 12 C -3.6506 3.4980 15.4059 C 13 C -5.8589 4.4763 15.2033 C 14 C -6.4083 3.3780 15.8915 C 15 C -5.5800 2.3298 16.3307 C 16 C -4.1960 2.4042 16.0936 C 17 S -6.2292 0.9329 17.1434 S 18 O -5.9630 -0.3013 16.1770 O 19 O -5.4465 0.6423 18.4944 O 20 N -7.8853 0.9367 17.3963 N 21 F -3.3332 10.7328 13.1857 F 22 F -0.0050 10.7408 16.4965 F 23 F -1.4586 12.0448 14.5964 F 24 H -2.3053 7.0533 15.5386 H 25 H -0.6387 8.2648 16.7968 H 26 H -4.8946 8.6804 13.5288 H 27 H -3.6713 7.8330 12.5807 H 28 H -5.4583 6.8423 14.4650 H 29 H -2.6386 3.5126 15.2575 H 30 H -6.4991 5.2046 14.8832 H 31 H -7.4132 3.3533 16.0646 H 32 H -3.5757 1.6620 16.4195 H 33 H -8.3611 0.0925 17.3614 H 34 H -8.3805 1.7682 17.3379 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 | 5.9826 Crash | -1.1790 Polar | 2.7617 FragIndex | 1 FragRMSD | 1.200 @MOLECULE BindingDB_12021 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.7455 7.7084 15.0386 C 2 C -1.0787 8.5102 15.9813 C 3 C -1.0742 9.9102 15.8459 C 4 C -1.7568 10.5161 14.7780 C 5 C -2.4470 9.7174 13.8437 C 6 C -2.4589 8.2995 13.9627 C 7 C -3.2065 7.4435 12.9916 C 8 N -3.8189 6.2787 13.5606 N 9 C -4.5507 6.2190 14.6695 C 10 O -4.7780 7.2584 15.2993 O 11 C -4.9467 5.0008 15.2244 C 12 C -6.2529 4.8253 15.7519 C 13 C -4.0532 3.9017 15.3068 C 14 C -4.4533 2.6742 15.8622 C 15 C -5.7612 2.5083 16.3587 C 16 C -6.6564 3.5995 16.3082 C 17 S -6.2452 0.9888 17.0610 S 18 O -5.9277 -0.1812 16.0351 O 19 O -5.4432 0.7184 18.4031 O 20 N -7.8954 0.8911 17.3410 N 21 F -3.0722 10.3338 12.8782 F 22 F -0.4336 10.6451 16.7094 F 23 F -1.6927 6.4121 15.1958 F 24 H -0.5921 8.0713 16.7632 H 25 H -1.7625 11.5404 14.6930 H 26 H -3.9917 8.0075 12.4840 H 27 H -2.4989 7.1010 12.2343 H 28 H -3.6536 5.4390 13.0980 H 29 H -6.9373 5.5871 15.7161 H 30 H -3.0864 3.9894 14.9819 H 31 H -3.7802 1.9084 15.9217 H 32 H -7.6079 3.5156 16.6674 H 33 H -8.3164 0.0241 17.3554 H 34 H -8.4446 1.6864 17.2543 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 | 5.5828 Crash | -1.4526 Polar | 2.7182 FragIndex | 1 FragRMSD | 0.864 @MOLECULE BindingDB_12022 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.0516 10.2299 14.2458 C 2 C -1.9476 10.8797 14.8353 C 3 C -1.0965 10.1740 15.7034 C 4 C -1.3661 8.8250 16.0051 C 5 C -2.4890 8.1879 15.4409 C 6 C -3.3366 8.8727 14.5367 C 7 C -4.5230 8.2488 13.8855 C 8 N -4.9378 6.9874 14.4140 N 9 C -4.2765 5.8399 14.3814 C 10 O -3.2230 5.7894 13.7584 O 11 C -4.7492 4.6964 15.0499 C 12 C -6.0762 4.6050 15.5481 C 13 C -3.8930 3.5864 15.2774 C 14 C -4.3505 2.4267 15.9261 C 15 C -5.6850 2.3375 16.3699 C 16 C -6.5396 3.4457 16.1931 C 17 S -6.2534 0.8872 17.1465 S 18 O -5.9477 -0.3202 16.1614 O 19 O -5.4696 0.6484 18.5063 O 20 N -7.9130 0.8763 17.4077 N 21 F -0.0546 10.7694 16.2174 F 22 F -0.5908 8.1560 16.8084 F 23 F -1.7306 12.1399 14.5685 F 24 H -3.6542 10.7645 13.6110 H 25 H -2.6813 7.2173 15.6878 H 26 H -5.3727 8.9278 13.9908 H 27 H -4.3198 8.1388 12.8179 H 28 H -5.7939 6.9844 14.8688 H 29 H -6.7389 5.3720 15.4286 H 30 H -2.9185 3.6072 14.9729 H 31 H -3.7083 1.6439 16.0730 H 32 H -7.5041 3.4134 16.5308 H 33 H -8.3858 0.0333 17.4461 H 34 H -8.4099 1.7090 17.3826 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 | 5.3685 Crash | -1.4166 Polar | 2.6403 FragIndex | 1 FragRMSD | 1.244 @MOLECULE BindingDB_12023 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.9394 10.1387 14.0935 C 2 C -1.9392 10.7963 14.8401 C 3 C -1.1425 10.0715 15.7461 C 4 C -1.3282 8.6856 15.8818 C 5 C -2.2803 8.0141 15.0910 C 6 C -3.1321 8.7371 14.2136 C 7 C -4.1677 8.0267 13.4065 C 8 N -4.6819 6.8763 14.0985 N 9 C -4.2790 5.6218 13.9310 C 10 O -3.4434 5.3691 13.0727 O 11 C -4.7306 4.5823 14.7404 C 12 C -6.0366 4.5729 15.2896 C 13 C -3.8885 3.4727 15.0081 C 14 C -4.3416 2.3793 15.7623 C 15 C -5.6602 2.3572 16.2527 C 16 C -6.5011 3.4671 16.0270 C 17 S -6.2230 0.9547 17.1128 S 18 O -5.9534 -0.2982 16.1738 O 19 O -5.4034 0.7191 18.4519 O 20 N -7.8776 0.9219 17.3769 N 21 F -2.3483 6.7106 15.1882 F 22 F -3.6606 10.8532 13.2678 F 23 F -0.6163 8.0232 16.7481 F 24 F -0.2226 10.6745 16.4531 F 25 F -1.7573 12.0836 14.7020 F 26 H -5.0280 8.6632 13.1931 H 27 H -3.7170 7.7769 12.4422 H 28 H -5.3133 7.0470 14.8147 H 29 H -6.6807 5.3502 15.1192 H 30 H -2.9282 3.4454 14.6535 H 31 H -3.7073 1.5931 15.9297 H 32 H -7.4596 3.4756 16.3826 H 33 H -8.3567 0.0945 17.2250 H 34 H -8.3695 1.7561 17.4205 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 | 5.0264 Crash | -1.4533 Polar | 2.8217 FragIndex | 1 FragRMSD | 1.208