@MOLECULE BindingDB_10885 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.7332 4.1988 14.2883 C 2 C -2.7907 5.4126 13.2886 C 3 S -5.3432 5.9406 13.7886 S 4 O -6.2052 6.8580 14.7407 O 5 O -6.1038 5.6764 12.4136 O 6 N -3.7320 6.4418 13.6042 N 7 C -3.4069 7.8146 13.3305 C 8 C -2.4541 8.3933 14.4265 C 9 C -1.7262 9.6893 13.9772 C 10 O -1.5103 10.6276 15.0531 O 11 C -0.6754 10.1912 16.1312 C 12 N -1.9444 3.0926 13.7045 N 13 C -2.1408 2.6629 12.3025 C 14 C -1.8198 1.1666 12.1116 C 15 C -4.0526 3.7370 14.8288 C 16 C -4.2141 2.6260 15.6902 C 17 C -5.2419 4.4387 14.6352 C 18 S -6.5075 3.6587 15.4879 S 19 C -5.5231 2.4073 16.1441 C 20 S -6.0824 1.1120 17.1296 S 21 O -6.1244 -0.2309 16.2711 O 22 O -5.0017 0.8944 18.2917 O 23 N -7.5740 1.3408 17.8567 N 24 H -2.1932 4.5452 15.1607 H 25 H -1.7659 5.7965 13.2085 H 26 H -3.0667 5.0683 12.2943 H 27 H -2.9281 7.8868 12.3500 H 28 H -4.2998 8.4484 13.3006 H 29 H -3.0646 8.5910 15.3092 H 30 H -1.7000 7.6500 14.6997 H 31 H -0.7842 9.4482 13.4718 H 32 H -2.3314 10.2321 13.2563 H 33 H -1.0728 9.2992 16.6191 H 34 H -0.6316 10.9871 16.8762 H 35 H 0.3431 9.9918 15.7849 H 36 H -0.9362 3.3445 13.8278 H 37 H -2.0919 2.2741 14.2981 H 38 H -3.1927 2.8055 11.9776 H 39 H -1.5049 3.2425 11.6376 H 40 H -0.8029 0.9568 12.4620 H 41 H -1.8894 0.8920 11.0630 H 42 H -2.5274 0.5723 12.6870 H 43 H -3.4371 2.0187 15.9602 H 44 H -7.7225 1.0109 18.7549 H 45 H -8.2103 1.9452 17.4511 H @BOND 1 1 2 1 2 1 12 1 3 1 15 1 4 2 6 1 5 3 4 2 6 3 5 2 7 3 6 1 8 3 17 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 15 13 14 1 16 15 16 1 17 15 17 2 18 16 19 2 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 2 23 20 22 2 24 20 23 am 25 1 24 1 26 2 25 1 27 2 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 11 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 14 41 1 43 14 42 1 44 16 43 1 45 23 44 1 46 23 45 1 @PROPERTY_DATA Total_Score | 7.0621 Crash | -2.5036 Polar | 4.9087 FragIndex | 1 FragRMSD | 1.070 @MOLECULE BindingDB_11391 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.9068 3.8578 14.4107 C 2 C -2.6493 4.9072 13.5927 C 3 N -3.5135 5.9768 13.4894 N 4 C -3.0856 7.2680 13.2707 C 5 C -3.7232 8.0908 12.3123 C 6 C -3.2552 9.3940 12.0665 C 7 C -2.1331 9.8797 12.7539 C 8 C -1.4964 9.0826 13.7253 C 9 C -1.9832 7.7869 13.9849 C 10 S -5.1503 5.8557 13.9222 S 11 O -5.5248 6.9464 15.0234 O 12 O -6.1946 5.7646 12.7218 O 13 C -4.1236 3.5931 15.0299 C 14 C -5.2372 4.4062 14.8410 C 15 C -4.4038 2.4664 15.8287 C 16 C -5.7304 2.3855 16.2714 C 17 S -6.5843 3.7433 15.6679 S 18 N -5.9668 1.0378 18.8074 N 19 S -6.4517 1.1214 17.2050 S 20 O -8.0375 1.2343 17.1881 O 21 O -6.1643 -0.2778 16.5111 O 22 C -1.4157 4.9408 12.7773 C 23 C 0.7292 4.0917 10.4841 C 24 C 0.8049 4.0366 12.0288 C 25 C -1.1532 2.5255 12.0239 C 26 C -1.1459 2.5719 10.4740 C 27 N -0.5255 3.7331 12.6584 N 28 O 0.1689 2.8732 9.9630 O 29 O -0.3450 9.5189 14.3233 O 30 C -0.5519 10.1019 15.6150 C 31 H -2.1928 3.1911 14.5721 H 32 H -4.5227 7.7423 11.7777 H 33 H -3.7106 9.9758 11.3638 H 34 H -1.7725 10.8117 12.5415 H 35 H -1.4994 7.2054 14.6761 H 36 H -3.7095 1.7459 16.0427 H 37 H -6.4456 1.5597 19.4715 H 38 H -5.3151 0.3712 19.0887 H 39 H -1.7119 5.2474 11.7749 H 40 H -0.8112 5.7445 13.1903 H 41 H 0.1441 4.9525 10.1616 H 42 H 1.7406 4.2065 10.0785 H 43 H 1.5055 3.2536 12.3171 H 44 H 1.2196 4.9747 12.4005 H 45 H -2.1856 2.3871 12.3565 H 46 H -0.5971 1.6439 12.3478 H 47 H -1.4436 1.5968 10.0817 H 48 H -1.8601 3.3097 10.1079 H 49 H -0.2852 3.4786 13.6183 H 50 H -1.2433 10.9445 15.5558 H 51 H 0.4064 10.4817 15.9786 H 52 H -0.9214 9.3624 16.3362 H @BOND 1 1 2 2 2 1 13 1 3 2 3 1 4 2 22 1 5 3 4 1 6 3 10 1 7 4 5 2 8 4 9 1 9 5 6 1 10 6 7 2 11 7 8 1 12 8 9 2 13 8 29 1 14 10 11 2 15 10 12 2 16 10 14 1 17 13 14 2 18 13 15 1 19 14 17 1 20 15 16 2 21 16 17 1 22 16 19 1 23 18 19 am 24 19 20 2 25 19 21 2 26 22 27 1 27 23 24 1 28 23 28 1 29 24 27 1 30 25 26 1 31 25 27 1 32 26 28 1 33 29 30 1 34 1 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 15 36 1 40 18 37 1 41 18 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @PROPERTY_DATA Total_Score | 6.5874 Crash | -2.3998 Polar | 4.1344 FragIndex | 1 FragRMSD | 0.937 @MOLECULE BindingDB_11392 39 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.4924 3.9369 14.6566 C 2 N -3.2760 6.0029 13.4455 N 3 S -4.9190 5.7194 13.7246 S 4 O -5.7180 5.3577 12.3954 O 5 O -5.6331 6.8862 14.5343 O 6 C -3.8629 3.5701 15.0953 C 7 C -4.9952 4.3014 14.7118 C 8 C -4.1615 2.4704 15.9224 C 9 C -5.5210 2.3208 16.2170 C 10 S -6.3760 3.5835 15.4294 S 11 N -7.8915 1.2443 17.3371 N 12 S -6.2340 1.0743 17.1773 S 13 O -6.0743 -0.2629 16.3343 O 14 O -5.4940 0.8048 18.5593 O 15 N -2.1382 3.1686 13.4545 N 16 C -2.3286 5.4615 14.3920 C 17 C -2.8754 6.9435 12.4287 C 18 C -2.9187 8.4447 12.8424 C 19 C -2.0886 8.8229 14.0976 C 20 C -2.0604 8.6083 16.5111 C 21 O -2.8016 8.4582 15.2907 O 22 H -1.7784 3.6533 15.4398 H 23 H -3.4489 1.8304 16.2753 H 24 H -8.4725 0.6629 16.8182 H 25 H -8.2392 2.0876 17.6531 H 26 H -2.0801 2.1802 13.6976 H 27 H -1.2282 3.4803 13.1118 H 28 H -2.8444 3.3070 12.7276 H 29 H -2.4597 5.9756 15.3456 H 30 H -1.2971 5.6349 14.0708 H 31 H -1.8648 6.7116 12.0795 H 32 H -3.5258 6.8200 11.5539 H 33 H -2.5323 9.0205 11.9931 H 34 H -3.9609 8.7500 12.9936 H 35 H -1.1140 8.3296 14.0419 H 36 H -1.9375 9.9052 14.0951 H 37 H -1.1940 7.9366 16.5379 H 38 H -2.7186 8.3395 17.3419 H 39 H -1.7218 9.6440 16.6453 H @BOND 1 1 6 1 2 1 15 1 3 1 16 1 4 2 3 1 5 2 16 1 6 2 17 1 7 3 4 2 8 3 5 2 9 3 7 1 10 6 7 2 11 6 8 1 12 7 10 1 13 8 9 2 14 9 10 1 15 9 12 1 16 11 12 am 17 12 13 2 18 12 14 2 19 17 18 1 20 18 19 1 21 19 21 1 22 20 21 1 23 1 22 1 24 8 23 1 25 11 24 1 26 11 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 20 39 1 @PROPERTY_DATA Total_Score | 6.7589 Crash | -1.5056 Polar | 3.5921 FragIndex | 1 FragRMSD | 1.118 @MOLECULE BindingDB_11421 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.8209 3.7066 13.9599 C 2 C -2.6160 4.8202 13.2110 C 3 N -3.4159 5.9290 13.3194 N 4 S -5.0413 5.7688 13.7773 S 5 O -5.5339 6.9050 14.7737 O 6 O -6.0190 5.5671 12.5387 O 7 C -3.9441 3.4814 14.7513 C 8 C -5.0470 4.3382 14.7288 C 9 C -4.1625 2.3436 15.5564 C 10 C -5.4246 2.2877 16.1610 C 11 S -6.3100 3.6813 15.6868 S 12 N -7.6177 1.1927 17.7029 N 13 S -6.0513 1.0024 17.1335 S 14 O -6.0042 -0.3630 16.3268 O 15 O -5.0966 0.7555 18.3775 O 16 C -1.6126 4.7530 12.1342 C 17 C 0.7242 5.7054 12.2826 C 18 N -0.2009 4.5864 12.5812 N 19 C -2.9314 7.2120 13.2014 C 20 C -1.8159 7.6317 13.9646 C 21 C -1.2908 8.9326 13.8266 C 22 C -1.8844 9.8294 12.9175 C 23 C -3.0041 9.4351 12.1666 C 24 C -3.5216 8.1351 12.3056 C 25 O -0.1627 9.3006 14.5071 O 26 C -0.4348 9.9830 15.7411 C 27 C 2.1968 5.2864 12.4673 C 28 O 2.5812 4.3291 11.4879 O 29 H -2.1741 2.9545 13.8820 H 30 H -3.4703 1.5982 15.6660 H 31 H -8.3701 1.0310 17.1102 H 32 H -7.7686 1.4217 18.6347 H 33 H -1.8513 3.8873 11.5097 H 34 H -1.7094 5.6116 11.4641 H 35 H 0.5948 6.0358 11.2499 H 36 H 0.5095 6.5437 12.9438 H 37 H -0.1603 4.3958 13.5851 H 38 H 0.1684 3.7601 12.1040 H 39 H -1.3691 6.9817 14.6169 H 40 H -1.4988 10.7689 12.7986 H 41 H -3.4333 10.0886 11.5083 H 42 H -4.3223 7.8572 11.7338 H 43 H -1.0308 10.8849 15.5780 H 44 H 0.5184 10.2805 16.1800 H 45 H -0.9489 9.3277 16.4496 H 46 H 2.8440 6.1607 12.3729 H 47 H 2.3464 4.8505 13.4558 H 48 H 2.4969 4.7888 10.6264 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 19 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 18 1 20 17 18 1 21 17 27 1 22 19 20 2 23 19 24 1 24 20 21 1 25 21 22 2 26 21 25 1 27 22 23 1 28 23 24 2 29 25 26 1 30 27 28 1 31 1 29 1 32 9 30 1 33 12 31 1 34 12 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 20 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 28 48 1 @PROPERTY_DATA Total_Score | 5.7889 Crash | -1.8493 Polar | 5.3638 FragIndex | 1 FragRMSD | 0.992 @MOLECULE BindingDB_11422 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.6681 3.9330 14.5105 C 2 C -2.3960 5.0194 13.7402 C 3 N -3.3104 6.0315 13.5447 N 4 S -4.9714 5.7458 13.7499 S 5 O -5.7213 6.8924 14.5570 O 6 O -5.7471 5.3931 12.4073 O 7 C -3.9020 3.6336 15.0696 C 8 C -5.0468 4.3813 14.7957 C 9 C -4.1588 2.5199 15.8967 C 10 C -5.4927 2.3762 16.2870 C 11 S -6.3926 3.6559 15.5778 S 12 N -7.6392 1.3217 17.9208 N 13 S -6.1397 1.0694 17.2156 S 14 O -6.2007 -0.2638 16.3550 O 15 O -5.1187 0.7386 18.3866 O 16 C -1.0803 5.0523 13.0558 C 17 C -2.9467 7.3524 13.3843 C 18 C -2.0267 7.9566 14.2740 C 19 C -1.6007 9.2847 14.0863 C 20 C -2.1421 10.0537 13.0347 C 21 C -3.0717 9.4681 12.1550 C 22 C -3.4715 8.1348 12.3284 C 23 O -0.6812 9.8256 14.9437 O 24 C 0.6697 9.7412 14.4522 C 25 C -1.6875 4.5121 9.2801 C 26 C -1.9770 5.0696 10.6969 C 27 C -1.1090 2.9549 11.6499 C 28 C -0.8650 2.4406 10.2065 C 29 N -1.0353 4.4515 11.6823 N 30 O -1.7650 3.0719 9.2682 O 31 O -1.7159 11.3370 12.8340 O 32 C -2.6869 12.3332 13.1958 C 33 H -1.9515 3.2609 14.6645 H 34 H -3.4368 1.8467 16.1624 H 35 H -7.7446 1.1785 18.8745 H 36 H -8.4253 1.3945 17.3526 H 37 H -0.6932 6.0710 12.9987 H 38 H -0.3218 4.5295 13.6443 H 39 H -1.6346 7.4144 15.0489 H 40 H -3.4516 10.0105 11.3774 H 41 H -4.1394 7.7299 11.6690 H 42 H 0.9757 8.7033 14.2997 H 43 H 1.3261 10.1825 15.2020 H 44 H 0.7942 10.3021 13.5207 H 45 H -2.4316 4.9025 8.5780 H 46 H -0.6970 4.8416 8.9423 H 47 H -1.8420 6.1547 10.6772 H 48 H -3.0161 4.8442 10.9623 H 49 H -2.0917 2.6044 11.9843 H 50 H -0.3435 2.5242 12.3095 H 51 H 0.1760 2.6276 9.9198 H 52 H -1.0362 1.3614 10.1667 H 53 H -0.1007 4.6753 11.3297 H 54 H -3.5694 12.2619 12.5572 H 55 H -2.2398 13.3156 13.0467 H 56 H -2.9770 12.2504 14.2445 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 29 1 20 17 18 2 21 17 22 1 22 18 19 1 23 19 20 2 24 19 23 1 25 20 21 1 26 20 31 1 27 21 22 2 28 23 24 1 29 25 26 1 30 25 30 1 31 26 29 1 32 27 28 1 33 27 29 1 34 28 30 1 35 31 32 1 36 1 33 1 37 9 34 1 38 12 35 1 39 12 36 1 40 16 37 1 41 16 38 1 42 18 39 1 43 21 40 1 44 22 41 1 45 24 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 32 54 1 58 32 55 1 59 32 56 1 @PROPERTY_DATA Total_Score | 6.6446 Crash | -1.7645 Polar | 3.3130 FragIndex | 1 FragRMSD | 0.842 @MOLECULE BindingDB_11425 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.6592 4.0784 14.6355 C 2 C -2.4802 5.0806 13.7353 C 3 N -3.4053 6.0747 13.5631 N 4 S -5.0537 5.7545 13.8045 S 5 O -5.7743 6.8879 14.6496 O 6 O -5.8494 5.4047 12.4703 O 7 C -3.8847 3.7380 15.1996 C 8 C -5.0663 4.3996 14.8548 C 9 C -4.1028 2.6406 16.0487 C 10 C -5.4499 2.3954 16.3454 C 11 S -6.3955 3.5936 15.5645 S 12 N -7.6117 1.2895 17.8978 N 13 S -6.1000 1.0404 17.2052 S 14 O -6.1711 -0.2261 16.2457 O 15 O -5.0824 0.6710 18.3743 O 16 C -1.2632 5.0823 12.8988 C 17 C -1.4764 2.6941 11.9815 C 18 N -0.6322 3.7733 12.5636 N 19 C -3.0519 7.3931 13.4153 C 20 C -2.1882 8.0276 14.3457 C 21 C -1.7894 9.3670 14.1849 C 22 C -2.2575 10.0987 13.0776 C 23 C -3.1173 9.4871 12.1364 C 24 C -3.5061 8.1512 12.3054 C 25 O -0.9741 9.9688 15.0785 O 26 C -1.4390 2.6916 10.6167 C 27 C -1.4435 2.6763 9.4348 C 28 H -1.8901 3.4681 14.8206 H 29 H -3.3563 2.0134 16.3689 H 30 H -7.7328 1.1118 18.8408 H 31 H -8.3134 1.7094 17.3759 H 32 H -1.4569 5.5619 11.9284 H 33 H -0.5024 5.7011 13.3999 H 34 H -1.1120 1.7314 12.3498 H 35 H -2.5334 2.7901 12.2619 H 36 H 0.1292 3.9847 11.9062 H 37 H -0.1813 3.4299 13.4194 H 38 H -1.8464 7.4990 15.1593 H 39 H -1.9767 11.0776 12.9515 H 40 H -3.4483 10.0290 11.3332 H 41 H -4.1111 7.7222 11.6035 H 42 H -0.1516 9.4137 15.1047 H 43 H -1.4667 2.6626 8.5208 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 19 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 18 1 20 17 18 1 21 17 26 1 22 19 20 2 23 19 24 1 24 20 21 1 25 21 22 2 26 21 25 1 27 22 23 1 28 23 24 2 29 26 27 3 30 1 28 1 31 9 29 1 32 12 30 1 33 12 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 36 1 39 18 37 1 40 20 38 1 41 22 39 1 42 23 40 1 43 24 41 1 44 25 42 1 45 27 43 1 @PROPERTY_DATA Total_Score | 6.3510 Crash | -1.8010 Polar | 4.7513 FragIndex | 1 FragRMSD | 0.886 @MOLECULE BindingDB_11932 34 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.5816 8.1791 14.2658 C 2 C -2.4343 7.6100 15.5348 C 3 C -1.4995 8.2542 16.3641 C 4 C -0.8988 9.3786 15.7920 C 5 S -1.5508 9.5525 14.2122 S 6 C -3.4648 7.7248 13.1802 C 7 C -2.8628 4.1635 14.1335 C 8 C -2.9807 5.2565 13.0235 C 9 N -3.8706 6.3510 13.3292 N 10 S -5.4620 5.9410 13.7186 S 11 O -6.1386 6.9627 14.7331 O 12 O -6.3560 5.6913 12.4295 O 13 O -2.2461 3.0302 13.5177 O 14 C -4.1402 3.7513 14.7758 C 15 C -5.3321 4.4732 14.6269 C 16 C -4.2760 2.6344 15.6307 C 17 C -5.5622 2.4328 16.1413 C 18 S -6.5589 3.7057 15.5513 S 19 O -6.0547 -0.2555 16.3059 O 20 O -5.0569 0.9657 18.3086 O 21 S -6.0952 1.1076 17.1188 S 22 N -7.6165 1.3349 17.7961 N 23 H -2.9621 6.7931 15.8461 H 24 H -1.2814 7.9242 17.3069 H 25 H -0.1828 9.9703 16.2239 H 26 H -4.3113 8.4052 13.1426 H 27 H -2.9517 7.8350 12.2226 H 28 H -2.2034 4.5289 14.9274 H 29 H -1.9691 5.6265 12.8260 H 30 H -3.3145 4.7780 12.0934 H 31 H -2.0914 2.3849 14.2355 H 32 H -3.5002 1.9950 15.8519 H 33 H -7.7975 0.9838 18.6855 H 34 H -8.2948 1.8593 17.3279 H @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 3 4 2 6 4 5 1 7 6 9 1 8 7 8 1 9 7 13 1 10 7 14 1 11 8 9 1 12 9 10 1 13 10 11 2 14 10 12 2 15 10 15 1 16 14 15 2 17 14 16 1 18 15 18 1 19 16 17 2 20 17 18 1 21 17 21 1 22 19 21 2 23 20 21 2 24 21 22 am 25 2 23 1 26 3 24 1 27 4 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 13 31 1 34 16 32 1 35 22 33 1 36 22 34 1 @PROPERTY_DATA Total_Score | 5.1805 Crash | -2.5812 Polar | 4.1613 FragIndex | 1 FragRMSD | 1.094 @MOLECULE BindingDB_11933 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.5644 3.9186 14.6044 C 2 C -2.3466 5.4533 14.4900 C 3 N -3.3576 6.2093 13.7766 N 4 S -4.9874 5.7621 13.9213 S 5 O -5.8347 6.8217 14.7486 O 6 O -5.6948 5.4191 12.5385 O 7 O -2.4269 3.3113 13.3232 O 8 C -3.8918 3.5656 15.1576 C 9 C -5.0338 4.3155 14.8644 C 10 C -4.1527 2.4436 15.9671 C 11 C -5.4920 2.2979 16.3404 C 12 S -6.3837 3.5871 15.6362 S 13 O -6.2695 -0.3195 16.4447 O 14 O -5.1388 0.7106 18.4718 O 15 S -6.1570 1.0165 17.2924 S 16 N -7.6427 1.3541 17.9901 N 17 C -3.0887 7.4860 13.3389 C 18 C -2.1804 8.3334 14.0222 C 19 C -1.8792 9.6181 13.5342 C 20 C -2.4820 10.0849 12.3497 C 21 C -3.4083 9.2651 11.6762 C 22 C -3.7016 7.9772 12.1623 C 23 O -2.2198 11.3448 11.8828 O 24 C -1.0545 11.4111 11.0419 C 25 H -1.7784 3.5161 15.2511 H 26 H -2.2740 5.8503 15.5051 H 27 H -1.3737 5.6073 14.0101 H 28 H -2.0994 2.4079 13.5178 H 29 H -3.4270 1.7804 16.2484 H 30 H -7.7934 1.1342 18.9215 H 31 H -8.3872 1.6227 17.4283 H 32 H -1.7349 8.0266 14.8895 H 33 H -1.2247 10.2149 14.0454 H 34 H -3.8617 9.6008 10.8226 H 35 H -4.3543 7.3908 11.6387 H 36 H -0.1515 11.1354 11.5933 H 37 H -0.9412 12.4398 10.6996 H 38 H -1.1568 10.7686 10.1629 H @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 2 3 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 9 1 10 8 9 2 11 8 10 1 12 9 12 1 13 10 11 2 14 11 12 1 15 11 15 1 16 13 15 2 17 14 15 2 18 15 16 am 19 17 18 2 20 17 22 1 21 18 19 1 22 19 20 2 23 20 21 1 24 20 23 1 25 21 22 2 26 23 24 1 27 1 25 1 28 2 26 1 29 2 27 1 30 7 28 1 31 10 29 1 32 16 30 1 33 16 31 1 34 18 32 1 35 19 33 1 36 21 34 1 37 22 35 1 38 24 36 1 39 24 37 1 40 24 38 1 @PROPERTY_DATA Total_Score | 4.9094 Crash | -1.7133 Polar | 3.9600 FragIndex | 1 FragRMSD | 0.960 @MOLECULE BindingDB_11934 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.9126 3.6750 13.7225 C 2 C -3.0541 4.8728 12.7204 C 3 N -3.6957 6.0472 13.2786 N 4 S -5.2926 5.8228 13.7936 S 5 O -6.3322 5.7223 12.5972 O 6 O -5.7439 6.8517 14.9144 O 7 C -4.1191 3.4471 14.5869 C 8 C -5.2216 4.3153 14.6229 C 9 C -4.2952 2.3486 15.4592 C 10 C -5.5257 2.3089 16.1264 C 11 S -6.4248 3.7002 15.6764 S 12 O -6.1534 -0.2796 16.3655 O 13 O -5.0865 0.9127 18.4114 O 14 S -6.1041 1.0735 17.2015 S 15 N -7.6600 1.3654 17.7629 N 16 C -3.0170 7.3022 13.4878 C 17 C -1.7413 7.1587 14.3585 C 18 O -1.3691 8.4145 14.9710 O 19 C -1.7865 8.5863 16.3339 C 20 N -2.6240 2.4127 12.9917 N 21 C -1.5408 2.4119 11.9818 C 22 C -1.5384 1.0615 11.2270 C 23 H -2.0726 3.8817 14.3916 H 24 H -2.0720 5.1238 12.3233 H 25 H -3.6609 4.5521 11.8704 H 26 H -3.5958 1.6141 15.5780 H 27 H -8.1188 0.6801 18.2812 H 28 H -8.1018 2.2031 17.5607 H 29 H -2.7382 7.7266 12.5203 H 30 H -3.6778 8.0267 13.9670 H 31 H -1.8672 6.3689 15.1084 H 32 H -0.9097 6.8618 13.7157 H 33 H -2.8486 8.3814 16.4660 H 34 H -1.5941 9.6193 16.6308 H 35 H -1.2070 7.9300 16.9803 H 36 H -2.3465 1.7232 13.6927 H 37 H -3.4856 2.0956 12.5425 H 38 H -1.6955 3.2222 11.2636 H 39 H -0.5707 2.5485 12.4758 H 40 H -1.3678 0.2343 11.9209 H 41 H -0.7546 1.0530 10.4654 H 42 H -2.5005 0.9112 10.7306 H @BOND 1 1 2 1 2 1 7 1 3 1 20 1 4 2 3 1 5 3 4 1 6 3 16 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 14 1 16 12 14 2 17 13 14 2 18 14 15 am 19 16 17 1 20 17 18 1 21 18 19 1 22 20 21 1 23 21 22 1 24 1 23 1 25 2 24 1 26 2 25 1 27 9 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 20 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 @PROPERTY_DATA Total_Score | 7.0426 Crash | -2.2526 Polar | 4.3807 FragIndex | 1 FragRMSD | 1.100 @MOLECULE BindingDB_11935 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.4974 4.1908 14.7649 C 2 C -2.4966 4.9892 13.4309 C 3 N -3.4212 6.0994 13.4513 N 4 S -5.0470 5.7368 13.7389 S 5 O -5.7824 6.8511 14.6045 O 6 O -5.8656 5.3825 12.4223 O 7 C -3.8441 3.7123 15.1688 C 8 C -5.0253 4.3556 14.7780 C 9 C -4.0739 2.5973 16.0041 C 10 C -5.4206 2.3336 16.2657 C 11 S -6.3642 3.5214 15.4603 S 12 O -5.9403 -0.3275 16.3215 O 13 O -5.1579 0.7326 18.4621 O 14 S -6.0563 1.0058 17.1802 S 15 N -7.6653 1.1242 17.6438 N 16 C -3.0214 7.3981 13.2919 C 17 C -2.0306 7.9527 14.1329 C 18 C -1.5922 9.2838 13.9558 C 19 C -2.1664 10.0794 12.9457 C 20 C -3.1580 9.5449 12.1051 C 21 C -3.5776 8.2127 12.2754 C 22 O -0.6401 9.8188 14.7875 O 23 C 0.7019 9.6578 14.2896 C 24 H -1.8275 3.3343 14.6603 H 25 H -2.1112 4.8229 15.5643 H 26 H -1.4749 5.3150 13.2229 H 27 H -2.7818 4.3170 12.6198 H 28 H -3.3190 2.0131 16.3713 H 29 H -8.3702 0.9000 17.0070 H 30 H -7.8893 1.4396 18.5394 H 31 H -1.6157 7.3981 14.8853 H 32 H -1.8638 11.0488 12.8151 H 33 H -3.5641 10.1158 11.3634 H 34 H -4.2837 7.8254 11.6465 H 35 H 0.9669 8.5988 14.1797 H 36 H 1.3833 10.1034 15.0149 H 37 H 0.8349 10.1694 13.3306 H @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 16 1 6 4 5 2 7 4 6 2 8 4 8 1 9 7 8 2 10 7 9 1 11 8 11 1 12 9 10 2 13 10 11 1 14 10 14 1 15 12 14 2 16 13 14 2 17 14 15 am 18 16 17 2 19 16 21 1 20 17 18 1 21 18 19 2 22 18 22 1 23 19 20 1 24 20 21 2 25 22 23 1 26 1 24 1 27 1 25 1 28 2 26 1 29 2 27 1 30 9 28 1 31 15 29 1 32 15 30 1 33 17 31 1 34 19 32 1 35 20 33 1 36 21 34 1 37 23 35 1 38 23 36 1 39 23 37 1 @PROPERTY_DATA Total_Score | 4.8573 Crash | -1.3963 Polar | 3.1069 FragIndex | 1 FragRMSD | 0.857 @MOLECULE BindingDB_11936 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.8514 3.7292 13.5299 C 2 C -2.9609 4.8917 12.4910 C 3 N -3.6090 6.0740 13.0147 N 4 S -5.2199 5.8774 13.4866 S 5 O -5.7351 6.9563 14.5359 O 6 O -6.1986 5.7484 12.2395 O 7 C -4.0931 3.4994 14.3340 C 8 C -5.1915 4.3733 14.3323 C 9 C -4.2831 2.4093 15.2135 C 10 C -5.5205 2.3817 15.8620 C 11 S -6.4088 3.7699 15.3869 S 12 O -6.0415 -0.2314 16.1927 O 13 O -5.0871 0.9470 18.1794 O 14 S -6.0814 1.1614 16.9568 S 15 N -7.6680 1.3293 17.4765 N 16 C -3.0249 7.3134 13.0209 C 17 C -2.8710 8.0432 14.2250 C 18 C -2.2256 9.3008 14.2271 C 19 C -1.7652 9.8537 13.0162 C 20 C -1.9215 9.1413 11.8143 C 21 C -2.5485 7.8831 11.8172 C 22 O -2.1376 10.0285 15.3823 O 23 C -0.9412 9.7814 16.1422 C 24 N -2.4800 2.4538 12.8616 N 25 C -1.2438 2.4131 12.0554 C 26 H -2.0654 3.9909 14.2402 H 27 H -1.9589 5.1291 12.1346 H 28 H -3.5304 4.5462 11.6195 H 29 H -3.5843 1.6799 15.3649 H 30 H -8.3816 0.9315 16.9500 H 31 H -7.8810 1.9939 18.1512 H 32 H -3.2195 7.6614 15.1065 H 33 H -1.3215 10.7762 13.0074 H 34 H -1.5806 9.5391 10.9330 H 35 H -2.6596 7.3793 10.9346 H 36 H -0.8601 8.7357 16.4496 H 37 H -0.9886 10.3938 17.0408 H 38 H -0.0495 10.0653 15.5813 H 39 H -2.3452 1.7648 13.6027 H 40 H -3.2521 2.1501 12.2687 H 41 H -1.3876 2.9228 11.1025 H 42 H -0.9884 1.3711 11.8562 H 43 H -0.4081 2.8691 12.5931 H @BOND 1 1 2 1 2 1 7 1 3 1 24 1 4 2 3 1 5 3 4 1 6 3 16 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 14 1 16 12 14 2 17 13 14 2 18 14 15 am 19 16 17 2 20 16 21 1 21 17 18 1 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 22 23 1 27 24 25 1 28 1 26 1 29 2 27 1 30 2 28 1 31 9 29 1 32 15 30 1 33 15 31 1 34 17 32 1 35 19 33 1 36 20 34 1 37 21 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @PROPERTY_DATA Total_Score | 5.9152 Crash | -1.8383 Polar | 4.4878 FragIndex | 1 FragRMSD | 1.251 @MOLECULE BindingDB_11937 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.3131 3.6141 13.5155 C 2 C -3.2557 4.9849 12.7535 C 3 N -3.8313 6.1203 13.4340 N 4 S -5.4270 5.9381 13.9612 S 5 O -5.8123 6.9189 15.1498 O 6 O -6.4752 5.9744 12.7667 O 7 C -4.5117 3.3781 14.3730 C 8 C -5.4730 4.3563 14.6414 C 9 C -4.7152 2.1933 15.1113 C 10 C -5.7937 2.2321 15.9981 C 11 S -6.5482 3.7657 15.8423 S 12 O -6.2678 -0.4212 16.4738 O 13 O -5.0146 0.9753 18.1953 O 14 S -6.2092 1.0118 17.1494 S 15 N -7.6125 1.3178 18.0126 N 16 C -3.3278 7.3823 13.2411 C 17 C -2.1380 7.7819 13.8928 C 18 C -1.5768 9.0557 13.6710 C 19 C -2.2003 9.9402 12.7688 C 20 C -3.3849 9.5607 12.1133 C 21 C -3.9433 8.2905 12.3471 C 22 O -0.3894 9.3911 14.2642 O 23 C -0.5463 10.0565 15.5274 C 24 N -2.0595 3.3408 14.2641 N 25 C -1.8512 3.9902 15.5718 C 26 H -3.3452 2.8423 12.7409 H 27 H -2.2170 5.1847 12.4725 H 28 H -3.8053 4.8741 11.8140 H 29 H -4.0819 1.3923 15.0579 H 30 H -7.6453 1.1274 18.9619 H 31 H -8.4016 1.6405 17.5509 H 32 H -1.6646 7.1500 14.5374 H 33 H -1.7883 10.8577 12.5832 H 34 H -3.8335 10.2038 11.4570 H 35 H -4.7916 8.0232 11.8430 H 36 H -1.0626 11.0117 15.4065 H 37 H 0.4457 10.2544 15.9332 H 38 H -1.0892 9.4356 16.2453 H 39 H -2.0242 2.3357 14.4290 H 40 H -1.2657 3.5809 13.6648 H 41 H -1.8580 5.0679 15.4634 H 42 H -0.8854 3.6768 15.9694 H 43 H -2.6238 3.7017 16.2850 H @BOND 1 1 2 1 2 1 7 1 3 1 24 1 4 2 3 1 5 3 4 1 6 3 16 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 14 1 16 12 14 2 17 13 14 2 18 14 15 am 19 16 17 2 20 16 21 1 21 17 18 1 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 22 23 1 27 24 25 1 28 1 26 1 29 2 27 1 30 2 28 1 31 9 29 1 32 15 30 1 33 15 31 1 34 17 32 1 35 19 33 1 36 20 34 1 37 21 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @PROPERTY_DATA Total_Score | 5.5469 Crash | -2.6562 Polar | 3.9231 FragIndex | 1 FragRMSD | 1.113 @MOLECULE BindingDB_11938 35 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.6537 4.0636 14.9033 C 2 C -2.4468 5.2017 14.2208 C 3 N -3.4010 6.1072 13.8699 N 4 S -5.0479 5.7507 14.0573 S 5 O -5.7943 6.7889 15.0073 O 6 O -5.8350 5.4612 12.7023 O 7 C -3.9049 3.6216 15.3177 C 8 C -5.0789 4.2965 14.9836 C 9 C -4.1300 2.4628 16.0853 C 10 C -5.4771 2.2138 16.3805 C 11 S -6.4177 3.4558 15.6553 S 12 O -6.0264 -0.4513 16.4050 O 13 O -5.1897 0.5820 18.5507 O 14 S -6.0951 0.8718 17.2763 S 15 N -7.6752 1.0381 17.8104 N 16 C -3.0500 7.3789 13.4763 C 17 C -2.0702 8.1159 14.1926 C 18 C -1.7120 9.4276 13.8080 C 19 C -2.3011 9.9881 12.6587 C 20 C -3.2707 9.2733 11.9311 C 21 C -3.6473 7.9801 12.3390 C 22 O -0.7424 10.1578 14.4481 O 23 C -0.7730 10.1091 15.8970 C 24 H -1.8655 3.5053 15.1342 H 25 H -1.4990 5.4036 13.9806 H 26 H -3.3783 1.8438 16.3981 H 27 H -8.4008 1.0580 17.1661 H 28 H -7.8517 1.2184 18.7526 H 29 H -1.6090 7.7033 15.0049 H 30 H -2.0382 10.9286 12.3510 H 31 H -3.6931 9.6847 11.0932 H 32 H -4.3441 7.4653 11.7840 H 33 H -1.7838 10.2708 16.2881 H 34 H -0.1247 10.8944 16.2875 H 35 H -0.3934 9.1512 16.2578 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 3 4 1 5 3 16 1 6 4 5 2 7 4 6 2 8 4 8 1 9 7 8 2 10 7 9 1 11 8 11 1 12 9 10 2 13 10 11 1 14 10 14 1 15 12 14 2 16 13 14 2 17 14 15 am 18 16 17 2 19 16 21 1 20 17 18 1 21 18 19 2 22 18 22 1 23 19 20 1 24 20 21 2 25 22 23 1 26 1 24 1 27 2 25 1 28 9 26 1 29 15 27 1 30 15 28 1 31 17 29 1 32 19 30 1 33 20 31 1 34 21 32 1 35 23 33 1 36 23 34 1 37 23 35 1 @PROPERTY_DATA Total_Score | 4.8681 Crash | -1.8572 Polar | 2.7384 FragIndex | 1 FragRMSD | 0.986 @MOLECULE BindingDB_13056 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.7695 3.3731 13.3673 C 2 C -2.9616 4.7386 13.4853 C 3 S -5.2471 5.8815 14.4052 S 4 O -5.1200 6.7831 15.7229 O 5 O -6.5066 6.2965 13.5192 O 6 N -3.7681 5.9396 13.5799 N 7 C -3.4139 7.1836 12.9450 C 8 C -1.9498 7.6583 12.9569 C 9 C -1.1203 7.2315 14.1961 C 10 O -1.9293 7.1753 15.3911 O 11 C -1.9914 8.4119 16.1718 C 12 N -2.9270 2.1700 13.1341 N 13 C -1.9367 2.2067 12.0472 C 14 C -1.8076 0.8211 11.3507 C 15 C -4.7042 3.1908 14.5160 C 16 C -5.4886 4.2655 14.9497 C 17 C -4.9767 2.0102 15.2442 C 18 C -5.9733 2.1252 16.2182 C 19 S -6.5377 3.7395 16.2019 S 20 N -5.6884 -0.5054 17.2148 N 21 S -6.5497 0.9250 17.3290 S 22 O -6.3473 1.5218 18.7845 O 23 O -8.0922 0.6810 17.0483 O 24 H -4.4109 3.4613 12.4784 H 25 H -2.3523 4.6857 14.3958 H 26 H -2.2947 4.8070 12.6298 H 27 H -3.7499 7.1053 11.8815 H 28 H -4.0136 7.9872 13.3722 H 29 H -1.4530 7.2757 12.0628 H 30 H -1.9356 8.7606 12.8784 H 31 H -0.7579 6.2240 14.0103 H 32 H -0.2421 7.9038 14.3036 H 33 H -1.0185 8.7221 16.5835 H 34 H -2.6964 8.2309 17.0087 H 35 H -2.4123 9.2204 15.5679 H 36 H -2.4114 1.9577 14.0083 H 37 H -3.5509 1.3887 12.9604 H 38 H -2.2325 2.9435 11.2783 H 39 H -0.9639 2.4986 12.4414 H 40 H -1.5870 0.0688 12.0995 H 41 H -0.9926 0.8479 10.6218 H 42 H -2.7259 0.5651 10.8354 H 43 H -4.4982 1.1144 15.0533 H 44 H -5.8196 -1.1993 17.8816 H 45 H -5.0462 -0.6356 16.4988 H @BOND 1 1 2 1 2 1 12 1 3 1 15 1 4 2 6 1 5 3 4 2 6 3 5 2 7 3 6 1 8 3 16 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 15 13 14 1 16 15 16 2 17 15 17 1 18 16 19 1 19 17 18 2 20 18 19 1 21 18 21 1 22 20 21 am 23 21 22 2 24 21 23 2 25 1 24 1 26 2 25 1 27 2 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 11 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 14 41 1 43 14 42 1 44 17 43 1 45 20 44 1 46 20 45 1 @PROPERTY_DATA Total_Score | 5.0138 Crash | -1.9064 Polar | 1.2294 FragIndex | 1 FragRMSD | 0.965