@MOLECULE BindingDB_7686 40 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.6772 49.3798 14.0934 C 2 C -7.0297 49.5601 15.3477 C 3 C -7.3636 50.6927 16.1383 C 4 C -8.2957 51.6470 15.6843 C 5 C -8.6339 50.3189 13.6621 C 6 C -9.4839 50.3566 12.5881 C 7 C -8.9192 51.4422 14.4415 C 8 N -9.8726 52.1381 13.8026 N 9 C -10.2115 51.4903 12.7073 C 10 O -11.0225 51.9222 11.9002 O 11 N -10.5150 49.2826 10.8617 N 12 C -10.5145 48.3854 9.8464 C 13 C -10.6997 46.4653 7.7649 C 14 C -11.8671 47.0619 8.2830 C 15 C -11.7753 48.0191 9.3134 C 16 C -9.3486 47.7718 9.3364 C 17 C -9.4381 46.8280 8.2877 C 18 O -9.5140 45.1586 5.5782 O 19 S -10.8264 45.2972 6.4755 S 20 O -11.0677 43.8795 7.1564 O 21 N -12.1668 45.5540 5.4924 N 22 N -9.5944 49.4036 11.7291 N 23 C -6.1076 48.6093 15.8497 C 24 C -4.9726 47.3396 17.2009 C 25 C -5.2383 47.8038 15.1174 C 26 O -5.9189 48.3038 17.1556 O 27 N -4.5473 47.0296 15.9655 N 28 H -7.4947 48.5462 13.5256 H 29 H -6.9236 50.8357 17.0553 H 30 H -8.5243 52.4586 16.2611 H 31 H -10.2452 52.9878 14.0824 H 32 H -11.3330 49.7771 11.0074 H 33 H -12.7890 46.8112 7.9166 H 34 H -12.6425 48.4363 9.6681 H 35 H -8.4258 48.0208 9.7023 H 36 H -8.5801 46.4088 7.9195 H 37 H -12.8409 44.8639 5.4248 H 38 H -12.3950 46.4648 5.2373 H 39 H -4.6308 46.9020 18.0588 H 40 H -5.1154 47.8129 14.1002 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 2 23 1 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 22 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 22 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 23 25 2 27 23 26 1 28 24 26 1 29 24 27 2 30 25 27 1 31 1 28 1 32 3 29 1 33 4 30 1 34 8 31 1 35 11 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 17 36 1 40 21 37 1 41 21 38 1 42 24 39 1 43 25 40 1 @PROPERTY_DATA Total_Score | 8.3134 Crash | -0.7641 Polar | 3.8823 FragIndex | 1 FragRMSD | 0.256 @MOLECULE BindingDB_7687 41 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.7436 49.3356 14.3561 C 2 C -7.0295 49.6053 15.5468 C 3 C -7.3015 50.8133 16.2401 C 4 C -8.2346 51.7494 15.7376 C 5 C -8.6869 50.2587 13.8658 C 6 C -9.5287 50.2277 12.7792 C 7 C -8.9190 51.4529 14.5436 C 8 N -9.8447 52.1217 13.8412 N 9 C -10.2092 51.3962 12.8023 C 10 O -11.0093 51.7886 11.9642 O 11 N -10.4653 49.0939 10.9103 N 12 C -10.4588 48.1501 9.9258 C 13 C -10.5794 46.3016 7.7555 C 14 C -11.6291 47.2206 7.9779 C 15 C -11.5618 48.1409 9.0400 C 16 C -9.4296 47.1866 9.7196 C 17 C -9.4846 46.2790 8.6463 C 18 O -9.1960 45.5975 5.5749 O 19 S -10.5487 45.2790 6.3486 S 20 O -10.5523 43.7616 6.8268 O 21 N -11.8381 45.5700 5.3086 N 22 C -6.0896 48.6616 16.0264 C 23 C -4.8956 47.4012 17.3368 C 24 C -5.3018 47.7947 15.2647 C 25 O -5.8212 48.3916 17.3246 O 26 N -4.5745 47.0318 16.0881 N 27 C -9.6108 49.1925 11.9242 C 28 H -7.5956 48.4538 13.8604 H 29 H -6.8042 51.0295 17.1074 H 30 H -8.4094 52.6293 16.2271 H 31 H -10.1783 53.0132 14.0476 H 32 H -11.1880 49.7406 10.8760 H 33 H -12.4454 47.2419 7.3631 H 34 H -12.3313 48.8105 9.1667 H 35 H -8.6038 47.1512 10.3198 H 36 H -8.7055 45.6221 8.5013 H 37 H -11.9472 44.9929 4.5367 H 38 H -12.2330 46.4568 5.2927 H 39 H -4.5049 46.9824 18.1817 H 40 H -5.2619 47.7407 14.2445 H 41 H -9.0101 48.4284 12.0913 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 2 22 1 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 27 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 27 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 22 24 2 27 22 25 1 28 23 25 1 29 23 26 2 30 24 26 1 31 1 28 1 32 3 29 1 33 4 30 1 34 8 31 1 35 11 32 1 36 14 33 1 37 15 34 1 38 16 35 1 39 17 36 1 40 21 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 27 41 1 @PROPERTY_DATA Total_Score | 7.9048 Crash | -1.6644 Polar | 4.5644 FragIndex | 1 FragRMSD | 0.507 @MOLECULE BindingDB_7702 39 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C -7.8458 49.5968 14.7735 C 2 C -7.1607 50.1843 15.8736 C 3 C -7.3512 51.5345 16.2274 C 4 C -8.2395 52.3323 15.4943 C 5 C -8.7559 50.4143 14.0307 C 6 C -9.5963 50.2535 12.9223 C 7 C -8.9319 51.7485 14.4226 C 8 N -9.8256 52.3224 13.6241 N 9 C -10.2281 51.4407 12.7405 C 10 O -11.0160 51.7555 11.8592 O 11 N -10.5970 49.0467 11.1166 N 12 C -10.5857 48.1226 10.1124 C 13 C -10.6610 46.3266 7.8874 C 14 C -9.6005 46.2874 8.8093 C 15 C -9.5648 47.1689 9.9027 C 16 C -11.6639 48.1301 9.2018 C 17 C -11.7104 47.2361 8.1138 C 18 O -9.2158 45.6353 5.7168 O 19 S -10.5971 45.3338 6.4523 S 20 O -10.6489 43.8035 6.8922 O 21 N -11.8458 45.6286 5.3669 N 22 C -7.6153 48.1599 14.4557 C 23 C -9.7414 49.1612 12.1420 C 24 O -6.6484 47.4781 15.2566 O 25 H -6.5121 49.6406 16.4464 H 26 H -6.8490 51.9344 17.0237 H 27 H -8.3758 53.3133 15.7309 H 28 H -10.1222 53.2478 13.6760 H 29 H -11.3202 49.6895 11.0828 H 30 H -8.8268 45.6352 8.6727 H 31 H -8.7542 47.1191 10.5178 H 32 H -12.4376 48.7979 9.3195 H 33 H -12.5091 47.2739 7.4784 H 34 H -11.9505 45.0492 4.5992 H 35 H -12.3182 46.4812 5.3976 H 36 H -8.5546 47.6175 14.5801 H 37 H -7.2803 48.0724 13.4199 H 38 H -9.2055 48.3687 12.3608 H 39 H -5.7907 47.9064 15.0408 H @BOND 1 1 2 1 2 1 5 2 3 1 22 1 4 2 3 2 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 23 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 23 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 22 24 1 27 2 25 1 28 3 26 1 29 4 27 1 30 8 28 1 31 11 29 1 32 14 30 1 33 15 31 1 34 16 32 1 35 17 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 24 39 1 @PROPERTY_DATA Total_Score | 7.0832 Crash | -1.2095 Polar | 4.0161 FragIndex | 1 FragRMSD | 0.802 @MOLECULE BindingDB_7716 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.0555 49.5805 14.7093 C 2 C -7.3943 50.0234 15.8843 C 3 C -7.5199 51.3856 16.2683 C 4 C -8.3059 52.2828 15.5191 C 5 C -8.8558 50.4793 13.9721 C 6 C -9.6383 50.3386 12.8475 C 7 C -8.9855 51.8007 14.3915 C 8 N -9.8262 52.4123 13.5532 N 9 C -10.2261 51.5456 12.6475 C 10 O -11.0001 51.8556 11.7553 O 11 N -10.5660 49.0799 11.0744 N 12 C -10.5028 48.1681 10.0672 C 13 C -10.5166 46.3777 7.8525 C 14 C -9.3994 46.4463 8.7063 C 15 C -9.3952 47.3225 9.8060 C 16 C -11.6223 48.0852 9.2114 C 17 C -11.6379 47.1867 8.1286 C 18 O -9.1083 45.6335 5.6536 O 19 S -10.4620 45.3587 6.4399 S 20 O -10.4524 43.8449 6.9251 O 21 N -11.7603 45.5895 5.3991 N 22 C -9.7216 49.2250 12.0975 C 23 C -6.6673 49.1119 16.6883 C 24 O -6.2918 49.4386 17.9454 O 25 O -6.3999 47.8456 16.2894 O 26 H -7.9885 48.6057 14.4109 H 27 H -7.0442 51.7413 17.1023 H 28 H -8.3842 53.2627 15.7920 H 29 H -10.1019 53.3443 13.6041 H 30 H -11.3363 49.6689 11.0632 H 31 H -8.5734 45.8721 8.5248 H 32 H -8.5546 47.3624 10.3841 H 33 H -12.4416 48.6775 9.3740 H 34 H -12.4697 47.1420 7.5384 H 35 H -12.0322 44.8733 4.8053 H 36 H -12.1082 46.4853 5.2673 H 37 H -9.1609 48.4476 12.3569 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 2 23 1 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 22 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 22 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 23 24 2 27 23 25 1 28 1 26 1 29 3 27 1 30 4 28 1 31 8 29 1 32 11 30 1 33 14 31 1 34 15 32 1 35 16 33 1 36 17 34 1 37 21 35 1 38 21 36 1 39 22 37 1 @PROPERTY_DATA Total_Score | 8.8397 Crash | -1.3804 Polar | 5.4391 FragIndex | 1 FragRMSD | 0.661 @MOLECULE BindingDB_7717 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.1220 49.5454 14.7545 C 2 C -7.3614 49.9670 15.8743 C 3 C -7.4077 51.3351 16.2513 C 4 C -8.2200 52.2559 15.5588 C 5 C -8.9406 50.4690 14.0709 C 6 C -9.7686 50.3542 12.9705 C 7 C -8.9967 51.7972 14.4813 C 8 N -9.8464 52.4275 13.6662 N 9 C -10.3041 51.5782 12.7698 C 10 O -11.0961 51.9029 11.9017 O 11 N -10.6406 49.1531 11.1268 N 12 C -10.5339 48.2285 10.1414 C 13 C -10.4413 46.4113 7.9429 C 14 C -11.5353 47.2880 8.1172 C 15 C -11.5667 48.1989 9.1883 C 16 C -9.4575 47.3136 10.0019 C 17 C -9.4092 46.4251 8.9036 C 18 O -9.0083 45.6792 5.7444 O 19 S -10.3369 45.3545 6.5557 S 20 O -10.2874 43.8517 7.0740 O 21 N -11.6242 45.5123 5.4961 N 22 C -9.8892 49.2436 12.2191 C 23 C -6.6128 49.0215 16.6154 C 24 O -6.1690 49.3433 17.8556 O 25 O -6.3883 47.7684 16.1273 O 26 C -5.6882 46.7058 16.7741 C 27 H -8.1125 48.5734 14.4544 H 28 H -6.8495 51.6775 17.0372 H 29 H -8.2405 53.2414 15.8306 H 30 H -10.0977 53.3627 13.7289 H 31 H -11.3479 49.8123 11.0053 H 32 H -12.3172 47.2846 7.4631 H 33 H -12.3611 48.8423 9.2801 H 34 H -8.6747 47.3130 10.6664 H 35 H -8.6026 45.7994 8.7976 H 36 H -11.7746 44.8204 4.8314 H 37 H -11.9966 46.3960 5.3570 H 38 H -9.3833 48.4345 12.4908 H 39 H -4.6227 46.9410 16.8465 H 40 H -5.8128 45.7928 16.1921 H 41 H -6.0938 46.5343 17.7735 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 2 23 1 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 22 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 22 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 23 24 2 27 23 25 1 28 25 26 1 29 1 27 1 30 3 28 1 31 4 29 1 32 8 30 1 33 11 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 17 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 26 39 1 42 26 40 1 43 26 41 1 @PROPERTY_DATA Total_Score | 8.7949 Crash | -1.5930 Polar | 5.0599 FragIndex | 1 FragRMSD | 0.672 @MOLECULE BindingDB_7719 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.0824 49.5883 14.5961 C 2 C -7.4001 49.9946 15.7643 C 3 C -7.5761 51.3280 16.2284 C 4 C -8.3810 52.2386 15.5148 C 5 C -8.9027 50.4990 13.9042 C 6 C -9.6564 50.3720 12.7605 C 7 C -9.0385 51.8039 14.3571 C 8 N -9.8640 52.4225 13.5039 N 9 C -10.2382 51.5754 12.5654 C 10 O -11.0383 51.8676 11.6917 O 11 N -10.3743 49.0665 10.8808 N 12 C -10.2295 48.0320 10.0026 C 13 C -9.9755 45.9953 8.0048 C 14 C -9.0917 46.0344 9.0983 C 15 C -9.2169 47.0363 10.0850 C 16 C -11.1267 47.9631 8.9141 C 17 C -11.0053 46.9584 7.9292 C 18 O -11.1067 44.2773 6.1856 O 19 S -9.7178 44.8490 6.7169 S 20 O -9.0507 45.6219 5.4940 O 21 N -8.7277 43.5431 7.0801 N 22 C -9.7094 49.2421 12.0202 C 23 C -6.5761 49.0863 16.4313 C 24 O -6.5722 49.0921 17.6589 O 25 C -5.5516 48.3075 15.7390 C 26 C -5.9804 46.8472 15.3667 C 27 C -5.1173 46.2883 14.2051 C 28 C -5.9358 45.8918 16.5863 C 29 H -8.0035 48.6274 14.2642 H 30 H -7.0993 51.6569 17.0747 H 31 H -8.4759 53.2032 15.8202 H 32 H -10.1671 53.3408 13.5823 H 33 H -11.0323 49.7460 10.6362 H 34 H -8.3351 45.3501 9.1756 H 35 H -8.5195 47.0423 10.8290 H 36 H -11.8779 48.6581 8.8236 H 37 H -11.6663 46.9444 7.1459 H 38 H -9.0999 42.6441 7.1290 H 39 H -7.8043 43.7028 7.3452 H 40 H -9.2083 48.4558 12.3588 H 41 H -5.2548 48.8504 14.8325 H 42 H -4.6490 48.2613 16.3572 H 43 H -7.0151 46.8506 15.0109 H 44 H -5.1925 46.9369 13.3273 H 45 H -5.4643 45.2924 13.9116 H 46 H -4.0646 46.2181 14.4986 H 47 H -4.9192 45.8123 16.9790 H 48 H -6.2803 44.8944 16.2902 H 49 H -6.5926 46.2488 17.3840 H @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 2 23 1 5 3 4 1 6 4 7 2 7 5 6 1 8 5 7 1 9 6 9 1 10 6 22 2 11 7 8 1 12 8 9 1 13 9 10 2 14 11 12 1 15 11 22 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 13 19 1 21 14 15 1 22 16 17 2 23 18 19 2 24 19 20 2 25 19 21 am 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 1 30 26 28 1 31 1 29 1 32 3 30 1 33 4 31 1 34 8 32 1 35 11 33 1 36 14 34 1 37 15 35 1 38 16 36 1 39 17 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 @PROPERTY_DATA Total_Score | 10.1010 Crash | -1.1979 Polar | 5.1079 FragIndex | 1 FragRMSD | 0.733 @MOLECULE BindingDB_7771 41 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.0687 52.2741 15.3807 C 2 C -8.5586 50.5221 13.7180 C 3 C -9.5064 50.3528 12.7234 C 4 C -8.8337 51.7584 14.3177 C 5 N -9.8783 52.3005 13.6853 N 6 C -10.2682 51.4759 12.7356 C 7 O -11.1328 51.7968 11.9363 O 8 N -10.5916 49.1523 10.9794 N 9 C -10.6652 48.2475 9.9682 C 10 C -10.9810 46.4978 7.7198 C 11 C -12.0368 47.3314 8.1496 C 12 C -11.8793 48.1983 9.2412 C 13 C -9.6210 47.3719 9.5698 C 14 C -9.7751 46.5126 8.4587 C 15 C -6.9790 51.5204 15.8606 C 16 C -6.6776 50.2845 15.2510 C 17 C -5.6012 48.4152 14.8182 C 18 C -7.4588 49.7700 14.2029 C 19 S -6.8589 48.2323 13.6778 S 20 N -5.6371 49.4998 15.5533 N 21 C -11.1033 45.7003 6.4726 C 22 O -12.8036 43.9689 7.8799 O 23 S -11.6632 44.0092 6.7691 S 24 O -12.3006 43.4543 5.4142 O 25 C -9.6025 49.3175 11.8674 C 26 C -10.2908 42.9476 7.2373 C 27 H -8.2851 53.1859 15.7868 H 28 H -10.2351 53.1886 13.8411 H 29 H -11.3577 49.7365 11.0717 H 30 H -12.9248 47.3354 7.6418 H 31 H -12.6604 48.8041 9.5093 H 32 H -8.7193 47.3608 10.0486 H 33 H -8.9889 45.9206 8.1751 H 34 H -6.4050 51.8750 16.6311 H 35 H -4.8892 47.7374 14.9236 H 36 H -11.8182 46.1774 5.7962 H 37 H -10.1448 45.6669 5.9457 H 38 H -8.9349 48.5908 11.9448 H 39 H -9.5319 42.9568 6.4527 H 40 H -10.6454 41.9265 7.3826 H 41 H -9.8545 43.3041 8.1699 H @BOND 1 1 4 2 2 1 15 1 3 2 3 1 4 2 4 1 5 2 18 2 6 3 6 1 7 3 25 2 8 4 5 1 9 5 6 1 10 6 7 2 11 8 9 1 12 8 25 1 13 9 12 2 14 9 13 1 15 10 11 2 16 10 14 1 17 10 21 1 18 11 12 1 19 13 14 2 20 15 16 2 21 16 18 1 22 16 20 1 23 17 19 1 24 17 20 2 25 18 19 1 26 21 23 1 27 22 23 2 28 23 24 2 29 23 26 1 30 1 27 1 31 5 28 1 32 8 29 1 33 11 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 17 35 1 39 21 36 1 40 21 37 1 41 25 38 1 42 26 39 1 43 26 40 1 44 26 41 1 @PROPERTY_DATA Total_Score | 6.7926 Crash | -0.6026 Polar | 3.2187 FragIndex | 1 FragRMSD | 0.438 @MOLECULE BindingDB_7772 39 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.0910 52.2397 15.3824 C 2 C -8.6051 50.5289 13.6872 C 3 C -9.5689 50.3892 12.7012 C 4 C -8.8680 51.7531 14.3148 C 5 N -9.9129 52.3156 13.7059 N 6 C -10.3263 51.5158 12.7502 C 7 O -11.1941 51.8615 11.9619 O 8 N -10.7397 49.2099 11.0100 N 9 C -10.9124 48.2827 10.0287 C 10 C -12.4009 47.4516 8.2561 C 11 C -12.1324 48.3403 9.3146 C 12 C -9.9684 47.2872 9.6677 C 13 C -7.0025 51.4678 15.8352 C 14 C -6.7136 50.2454 15.1966 C 15 C -5.6632 48.3708 14.7289 C 16 C -7.5008 49.7637 14.1405 C 17 S -6.8984 48.2453 13.5567 S 18 N -5.6904 49.4349 15.4952 N 19 C -9.7216 49.3408 11.8687 C 20 C -10.2291 46.4088 8.5984 C 21 C -11.5959 45.5597 6.7617 C 22 C -11.4338 46.5005 7.8796 C 23 C -9.2934 45.3637 8.1727 C 24 S -9.9707 44.8044 6.6071 S 25 O -9.9999 43.2185 6.5084 O 26 O -9.1294 45.5357 5.4741 O 27 H -8.3047 53.1400 15.8126 H 28 H -10.2631 53.2049 13.8838 H 29 H -11.4626 49.8491 11.1042 H 30 H -13.2885 47.5149 7.7519 H 31 H -12.8387 49.0398 9.5569 H 32 H -9.0751 47.2080 10.1548 H 33 H -6.4164 51.8032 16.6032 H 34 H -4.9634 47.6758 14.8261 H 35 H -9.0641 48.6088 11.9243 H 36 H -12.3499 44.8079 7.0010 H 37 H -11.8549 46.0736 5.8345 H 38 H -8.2967 45.7740 8.0232 H 39 H -9.2677 44.5515 8.9004 H @BOND 1 1 4 2 2 1 13 1 3 2 3 1 4 2 4 1 5 2 16 2 6 3 6 1 7 3 19 2 8 4 5 1 9 5 6 1 10 6 7 2 11 8 9 1 12 8 19 1 13 9 11 2 14 9 12 1 15 10 11 1 16 10 22 2 17 12 20 2 18 13 14 2 19 14 16 1 20 14 18 1 21 15 17 1 22 15 18 2 23 16 17 1 24 20 22 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 24 25 2 30 24 26 2 31 1 27 1 32 5 28 1 33 8 29 1 34 10 30 1 35 11 31 1 36 12 32 1 37 13 33 1 38 15 34 1 39 19 35 1 40 21 36 1 41 21 37 1 42 23 38 1 43 23 39 1 @PROPERTY_DATA Total_Score | 7.0210 Crash | -0.8967 Polar | 2.7218 FragIndex | 1 FragRMSD | 0.681 @MOLECULE BindingDB_7773 43 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C -8.3489 51.6407 15.7018 C 2 C -8.6280 50.2836 13.6976 C 3 C -9.4581 50.2789 12.5994 C 4 C -8.9608 51.3995 14.4603 C 5 N -9.9230 52.0575 13.7998 N 6 C -10.2376 51.3813 12.7140 C 7 O -11.0530 51.7878 11.8986 O 8 N -10.4682 49.1442 10.7815 N 9 C -10.4963 48.2521 9.7530 C 10 C -9.4565 46.6745 8.1716 C 11 C -9.3499 47.6107 9.2154 C 12 C -11.7578 47.9364 9.2016 C 13 C -7.3926 50.7173 16.1796 C 14 C -7.0221 49.5846 15.4082 C 15 C -7.6490 49.3780 14.1550 C 16 C -9.4744 49.3199 11.6554 C 17 C -11.8739 46.9632 8.1864 C 18 C -10.9300 45.3488 6.6016 C 19 C -10.7246 46.3387 7.6664 C 20 C -13.1612 46.5307 7.6276 C 21 S -12.7169 45.2674 6.4261 S 22 O -13.1614 45.6754 4.9555 O 23 O -13.2465 43.8437 6.8962 O 24 C -6.0811 48.6450 15.8968 C 25 C -4.9373 47.3679 17.2334 C 26 C -5.2194 47.8344 15.1570 C 27 O -5.8836 48.3336 17.1994 O 28 N -4.5226 47.0591 15.9960 N 29 H -8.6125 52.4557 16.2580 H 30 H -10.3067 52.9138 14.0556 H 31 H -11.2983 49.6108 10.9706 H 32 H -8.6145 46.2330 7.7938 H 33 H -8.4160 47.8341 9.5615 H 34 H -12.6046 48.3809 9.5689 H 35 H -6.9614 50.8843 17.0926 H 36 H -7.4328 48.5481 13.6003 H 37 H -8.7629 48.6303 11.6897 H 38 H -10.4702 45.6791 5.6689 H 39 H -10.5347 44.3739 6.8915 H 40 H -13.7965 46.1044 8.4059 H 41 H -13.6754 47.3608 7.1402 H 42 H -4.5869 46.9275 18.0855 H 43 H -5.1169 47.8248 14.1404 H @BOND 1 1 4 2 2 1 13 1 3 2 3 1 4 2 4 1 5 2 15 2 6 3 6 1 7 3 16 2 8 4 5 1 9 5 6 1 10 6 7 2 11 8 9 1 12 8 16 1 13 9 11 2 14 9 12 1 15 10 11 1 16 10 19 2 17 12 17 2 18 13 14 2 19 14 15 1 20 14 24 1 21 17 19 1 22 17 20 1 23 18 19 1 24 18 21 1 25 20 21 1 26 21 22 2 27 21 23 2 28 24 26 2 29 24 27 1 30 25 27 1 31 25 28 2 32 26 28 1 33 1 29 1 34 5 30 1 35 8 31 1 36 10 32 1 37 11 33 1 38 12 34 1 39 13 35 1 40 15 36 1 41 16 37 1 42 18 38 1 43 18 39 1 44 20 40 1 45 20 41 1 46 25 42 1 47 26 43 1 @PROPERTY_DATA Total_Score | 7.7380 Crash | -0.6374 Polar | 2.7895 FragIndex | 1 FragRMSD | 1.033