@MOLECULE BindingDB_13424 53 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3221 4.9883 15.1535 C 2 C -3.5003 6.1988 14.6357 C 3 C -3.8260 3.7165 12.9471 C 4 C -5.3173 2.6736 14.5517 C 5 C -4.0302 1.8194 14.5414 C 6 C -3.0812 2.4830 13.5208 C 7 C -4.9159 4.0829 14.0089 C 8 C -6.1617 4.7869 13.3758 C 9 C -2.9341 4.9307 12.5061 C 10 C -2.3187 5.7502 13.7010 C 11 C -1.1667 5.8236 10.8950 C 12 C -1.8166 4.5526 11.4983 C 13 C -0.9542 6.9327 11.8660 C 14 C -1.4213 6.8658 13.2168 C 15 C -0.9420 7.8415 14.1248 C 16 C -0.2411 8.9827 13.6735 C 17 C 0.0331 9.1421 12.2949 C 18 C -0.2653 8.0869 11.4119 C 19 O 0.6183 10.3155 11.9006 O 20 O 1.0481 12.7614 10.6237 O 21 S 0.9631 11.0822 10.4232 S 22 O 2.5290 10.5743 10.0111 O 23 N -0.0604 10.6859 9.1402 N 24 O 0.2990 9.9043 14.5390 O 25 C -0.6268 10.5483 15.4371 C 26 O -5.9328 2.7045 15.8355 O 27 H -3.6755 4.4028 15.8117 H 28 H -5.1258 5.3726 15.7861 H 29 H -4.1523 6.8910 14.0958 H 30 H -3.1166 6.7317 15.5054 H 31 H -4.3502 3.3643 12.0515 H 32 H -6.0282 2.2028 13.8663 H 33 H -3.5573 1.8117 15.5253 H 34 H -4.2471 0.7843 14.2586 H 35 H -2.8116 1.7859 12.7203 H 36 H -2.1619 2.7923 14.0198 H 37 H -6.9043 5.0141 14.1382 H 38 H -6.6290 4.1506 12.6300 H 39 H -5.8773 5.7143 12.8901 H 40 H -3.6072 5.6052 11.9588 H 41 H -1.6759 5.0853 14.2857 H 42 H -0.2008 5.5331 10.4653 H 43 H -1.8004 6.1952 10.0822 H 44 H -1.0496 3.9662 12.0089 H 45 H -2.2149 3.9362 10.6874 H 46 H -1.0966 7.7441 15.1356 H 47 H 0.0685 8.1405 10.4532 H 48 H -0.3783 11.3989 8.5500 H 49 H -0.4417 9.7878 9.0668 H 50 H -1.5183 10.9348 14.9218 H 51 H -0.0964 11.3914 15.8732 H 52 H -0.9289 9.8731 16.2477 H 53 H -6.2256 1.7830 16.0126 H @BOND 1 1 2 1 2 1 7 1 3 2 10 1 4 3 6 1 5 3 7 1 6 3 9 1 7 4 5 1 8 4 7 1 9 4 26 1 10 5 6 1 11 7 8 1 12 9 10 1 13 9 12 1 14 10 14 1 15 11 12 1 16 11 13 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 24 1 23 17 18 2 24 17 19 1 25 19 21 1 26 20 21 2 27 21 22 2 28 21 23 am 29 24 25 1 30 1 27 1 31 1 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 8 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 15 46 1 50 18 47 1 51 23 48 1 52 23 49 1 53 25 50 1 54 25 51 1 55 25 52 1 56 26 53 1 @PROPERTY_DATA Total_Score | 0.8020 Crash | -0.8272 Polar | 0.0000 FragIndex | 1 FragRMSD | 0.819 @MOLECULE BindingDB_13425 53 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.4595 4.9967 14.9929 C 2 C -3.6400 6.2639 14.6636 C 3 C -3.7006 3.9371 12.7406 C 4 C -5.2244 2.6776 14.1543 C 5 C -3.8514 1.9760 14.2666 C 6 C -2.9269 2.6974 13.2667 C 7 C -4.8915 4.1439 13.7358 C 8 C -6.1237 4.8066 13.0428 C 9 C -2.8411 5.2242 12.4725 C 10 C -2.3869 5.9426 13.7956 C 11 C -0.2881 5.5182 11.9316 C 12 C -1.6637 4.9847 11.4491 C 13 C -0.4384 6.8741 12.5224 C 14 C -1.4837 7.0998 13.4614 C 15 C -1.6191 8.3937 14.0145 C 16 C -0.7484 9.4434 13.6538 C 17 C 0.2541 9.2140 12.6989 C 18 C 0.4117 7.9390 12.1397 C 19 O 1.0629 10.2335 12.3275 O 20 O -0.9014 10.6839 14.2109 O 21 C 0.0053 10.9155 15.3113 C 22 O -6.0003 2.6646 15.3576 O 23 O -5.8884 -0.0934 15.8514 O 24 O -4.7444 1.5485 17.5854 O 25 S -6.0587 1.4402 16.5360 S 26 N -7.4780 1.5242 17.4214 N 27 H -3.8515 4.3997 15.6730 H 28 H -5.3429 5.2981 15.5648 H 29 H -4.2690 6.9846 14.1396 H 30 H -3.3355 6.7124 15.6108 H 31 H -4.1215 3.6454 11.7714 H 32 H -5.7993 2.1729 13.3703 H 33 H -3.4559 2.0938 15.2801 H 34 H -3.9331 0.9063 14.0506 H 35 H -2.6681 2.0279 12.4440 H 36 H -2.0004 2.9924 13.7688 H 37 H -6.9594 4.8835 13.7396 H 38 H -6.4590 4.2165 12.1895 H 39 H -5.8810 5.8073 12.6881 H 40 H -3.5143 5.9290 11.9695 H 41 H -1.7730 5.2502 14.3763 H 42 H 0.1049 4.8446 12.6995 H 43 H 0.4209 5.5109 11.0987 H 44 H -1.5461 3.9249 11.2077 H 45 H -1.9064 5.4861 10.5050 H 46 H -2.3523 8.5978 14.6913 H 47 H 1.1466 7.7864 11.4518 H 48 H 1.9068 10.0886 12.8273 H 49 H -0.1918 10.2243 16.1402 H 50 H -0.1503 11.9319 15.6730 H 51 H 1.0526 10.8159 14.9960 H 52 H -7.6970 0.8143 18.0474 H 53 H -8.0914 2.2613 17.2860 H @BOND 1 1 2 1 2 1 7 1 3 2 10 1 4 3 6 1 5 3 7 1 6 3 9 1 7 4 5 1 8 4 7 1 9 4 22 1 10 5 6 1 11 7 8 1 12 9 10 1 13 9 12 1 14 10 14 1 15 11 12 1 16 11 13 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 20 1 23 17 18 2 24 17 19 1 25 20 21 1 26 22 25 1 27 23 25 2 28 24 25 2 29 25 26 am 30 1 27 1 31 1 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 8 37 1 41 8 38 1 42 8 39 1 43 9 40 1 44 10 41 1 45 11 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 15 46 1 50 18 47 1 51 19 48 1 52 21 49 1 53 21 50 1 54 21 51 1 55 26 52 1 56 26 53 1 @PROPERTY_DATA Total_Score | 4.8307 Crash | -1.0600 Polar | 2.9987 FragIndex | 1 FragRMSD | 1.059 @MOLECULE BindingDB_13426 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.2597 4.9743 14.9908 C 2 C -3.4228 6.2002 14.5343 C 3 C -3.7447 3.8087 12.7348 C 4 C -5.2239 2.6699 14.2869 C 5 C -3.9009 1.8606 14.2594 C 6 C -2.9677 2.5786 13.2660 C 7 C -4.8409 4.1089 13.8102 C 8 C -6.0864 4.8269 13.1915 C 9 C -2.8709 5.0506 12.3528 C 10 C -2.2450 5.7801 13.5944 C 11 C -1.1354 6.0438 10.7962 C 12 C -1.7675 4.7289 11.3120 C 13 C -0.8355 7.0379 11.8687 C 14 C -1.3148 6.8948 13.2046 C 15 C -0.8169 7.7811 14.1892 C 16 C -0.0522 8.9112 13.8392 C 17 C 0.3144 9.1193 12.4998 C 18 C -0.0304 8.1473 11.5359 C 19 O 0.3656 9.7913 14.8018 O 20 C -0.6826 10.5547 15.4205 C 21 O -5.8920 2.6870 15.5593 O 22 O -5.9248 -0.1125 15.7861 O 23 O -4.8882 1.3905 17.7704 O 24 S -6.0970 1.3608 16.5935 S 25 N -7.5655 1.3996 17.4030 N 26 O 1.0300 10.2466 12.2154 O 27 N 0.1030 10.8186 9.6454 N 28 S 1.3802 10.9782 10.7260 S 29 O 1.7795 12.6079 10.9357 O 30 O 2.7247 10.2398 10.0149 O 31 H -3.6161 4.3562 15.6224 H 32 H -5.0754 5.3267 15.6302 H 33 H -4.0618 6.9273 14.0288 H 34 H -3.0463 6.6801 15.4380 H 35 H -4.2507 3.4799 11.8182 H 36 H -5.9053 2.2051 13.5653 H 37 H -3.4403 1.8402 15.2523 H 38 H -4.0796 0.8276 13.9442 H 39 H -2.6808 1.9184 12.4403 H 40 H -2.0550 2.8827 13.7821 H 41 H -6.8770 4.9396 13.9370 H 42 H -6.4936 4.2588 12.3522 H 43 H -5.8249 5.8194 12.8220 H 44 H -3.5523 5.7565 11.8631 H 45 H -1.6198 5.0782 14.1514 H 46 H -0.2146 5.7841 10.2656 H 47 H -1.8109 6.5097 10.0729 H 48 H -0.9880 4.1137 11.7694 H 49 H -2.1835 4.1745 10.4675 H 50 H -1.0087 7.6209 15.1797 H 51 H 0.3251 8.2371 10.5837 H 52 H -1.2573 11.1200 14.6815 H 53 H -0.2174 11.2589 16.1142 H 54 H -1.3564 9.9120 15.9924 H 55 H -7.7541 0.7503 18.0967 H 56 H -8.2247 2.0723 17.1782 H 57 H 0.1229 11.2826 8.7945 H 58 H -0.6813 10.3101 9.8984 H @BOND 1 1 2 1 2 1 7 1 3 2 10 1 4 3 6 1 5 3 7 1 6 3 9 1 7 4 5 1 8 4 7 1 9 4 21 1 10 5 6 1 11 7 8 1 12 9 10 1 13 9 12 1 14 10 14 1 15 11 12 1 16 11 13 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 19 1 23 17 18 2 24 17 26 1 25 19 20 1 26 21 24 1 27 22 24 2 28 23 24 2 29 24 25 am 30 26 28 1 31 27 28 am 32 28 29 2 33 28 30 2 34 1 31 1 35 1 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 6 39 1 43 6 40 1 44 8 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 10 45 1 49 11 46 1 50 11 47 1 51 12 48 1 52 12 49 1 53 15 50 1 54 18 51 1 55 20 52 1 56 20 53 1 57 20 54 1 58 25 55 1 59 25 56 1 60 27 57 1 61 27 58 1 @PROPERTY_DATA Total_Score | 4.5412 Crash | -1.3317 Polar | 2.8398 FragIndex | 1 FragRMSD | 1.072 @MOLECULE BindingDB_13427 53 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0384 5.2672 12.1630 C 2 C -1.1380 4.2498 12.2822 C 3 C -1.5009 7.2260 12.8307 C 4 C 0.6750 7.6645 11.9835 C 5 C 0.4523 8.7181 12.9292 C 6 C -0.7597 8.2406 13.7418 C 7 C -0.4193 6.7205 11.8081 C 8 C -0.9158 6.8036 10.3233 C 9 C -2.2424 6.1024 13.6484 C 10 C -2.5148 4.8466 12.7569 C 11 C -4.2315 5.5241 15.1434 C 12 C -3.5548 6.6236 14.2936 C 13 C -4.2325 4.1781 14.5243 C 14 C -3.4397 3.8411 13.3956 C 15 C -3.5999 2.5650 12.8228 C 16 C -4.4232 1.5641 13.4062 C 17 C -5.0812 1.8649 14.6265 C 18 C -5.0258 3.1693 15.1313 C 19 C -5.2556 0.3411 11.3550 C 20 O 1.6963 7.6410 11.3073 O 21 O -5.7274 0.8586 15.2762 O 22 N -6.0463 -0.7976 17.4581 N 23 S -6.3707 0.7301 16.8449 S 24 O -5.7812 1.9227 17.9035 O 25 O -8.0376 0.9717 16.7693 O 26 C -4.5305 0.2433 12.7205 C 27 H 0.5593 5.2872 13.1241 H 28 H 0.7560 4.9014 11.4232 H 29 H -1.2844 3.7828 11.3030 H 30 H -0.8252 3.4622 12.9721 H 31 H -2.2621 7.7903 12.2776 H 32 H 1.3210 8.8611 13.5782 H 33 H 0.2316 9.6503 12.4018 H 34 H -1.4062 9.0779 14.0174 H 35 H -0.4007 7.7609 14.6597 H 36 H -0.1374 6.4674 9.6336 H 37 H -1.1824 7.8298 10.0569 H 38 H -1.7932 6.1799 10.1632 H 39 H -1.5953 5.7723 14.4707 H 40 H -3.0562 5.1890 11.8687 H 41 H -3.7237 5.4533 16.1053 H 42 H -5.2575 5.8448 15.3430 H 43 H -3.3388 7.4847 14.9342 H 44 H -4.2459 6.9516 13.5102 H 45 H -3.0877 2.3300 11.9683 H 46 H -5.5582 3.4157 15.9794 H 47 H -6.2131 0.8553 11.4681 H 48 H -5.4427 -0.6606 10.9585 H 49 H -4.6473 0.8848 10.6341 H 50 H -6.2920 -0.9850 18.3753 H 51 H -5.3125 -1.3020 17.0708 H 52 H -3.5254 -0.1575 12.5571 H 53 H -5.0657 -0.4876 13.3328 H @BOND 1 1 2 1 2 1 7 1 3 2 10 1 4 3 6 1 5 3 7 1 6 3 9 1 7 4 5 1 8 4 7 1 9 4 20 2 10 5 6 1 11 7 8 1 12 9 10 1 13 9 12 1 14 10 14 1 15 11 12 1 16 11 13 1 17 13 14 2 18 13 18 1 19 14 15 1 20 15 16 2 21 16 17 1 22 16 26 1 23 17 18 2 24 17 21 1 25 19 26 1 26 21 23 1 27 22 23 am 28 23 24 2 29 23 25 2 30 1 27 1 31 1 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 5 32 1 36 5 33 1 37 6 34 1 38 6 35 1 39 8 36 1 40 8 37 1 41 8 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 15 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 19 49 1 53 22 50 1 54 22 51 1 55 26 52 1 56 26 53 1 @PROPERTY_DATA Total_Score | 4.5620 Crash | -1.2831 Polar | 1.0539 FragIndex | 1 FragRMSD | 0.694 @MOLECULE BindingDB_13428 60 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3449 5.0240 14.8489 C 2 C -3.5755 6.2587 14.3106 C 3 C -3.8726 3.7884 12.6051 C 4 C -3.8706 1.8708 14.2049 C 5 C -3.0464 2.5676 13.0941 C 6 C -4.9258 4.0745 13.7295 C 7 C -6.2481 4.6824 13.1489 C 8 C -3.0509 5.0561 12.1683 C 9 C -2.3995 5.8189 13.3760 C 10 C -1.4137 6.1364 10.5548 C 11 C -1.9815 4.7907 11.0768 C 12 C -1.0893 7.1266 11.6151 C 13 C -1.4910 6.9468 12.9694 C 14 C -0.9389 7.8095 13.9505 C 15 C -0.1752 8.9491 13.6027 C 16 C 0.1113 9.1873 12.2300 C 17 C -0.3395 8.2714 11.2624 C 18 C -0.3825 9.9556 15.9873 C 19 O 0.8197 10.3186 11.9034 O 20 N 2.0107 10.1114 9.3762 N 21 S 1.0947 11.0821 10.4115 S 22 O -0.3727 11.3696 9.6152 O 23 O 1.8726 12.5662 10.6392 O 24 C 0.3430 9.9110 14.6303 C 25 C -5.2119 2.6420 14.2900 C 26 O -5.7547 2.7101 15.6170 O 27 O -6.5035 0.0253 16.1126 O 28 O -4.2546 1.0518 17.1422 O 29 S -5.8409 1.4485 16.7422 S 30 N -6.6445 1.9466 18.1305 N 31 H -3.6576 4.4599 15.4882 H 32 H -5.1576 5.3702 15.4990 H 33 H -4.2583 6.9222 13.7761 H 34 H -3.2156 6.8073 15.1847 H 35 H -4.4139 3.4502 11.7111 H 36 H -4.0375 0.8182 13.9479 H 37 H -3.3420 1.9110 15.1666 H 38 H -2.8498 1.8798 12.2577 H 39 H -2.0864 2.8857 13.4992 H 40 H -6.9851 4.8382 13.9452 H 41 H -6.6913 4.0104 12.4067 H 42 H -6.0572 5.6423 12.6631 H 43 H -3.7758 5.7368 11.7038 H 44 H -1.7716 5.1279 13.9465 H 45 H -0.5068 5.9180 9.9824 H 46 H -2.1359 6.5957 9.8726 H 47 H -1.1683 4.1894 11.4889 H 48 H -2.4195 4.2453 10.2402 H 49 H -1.0923 7.6452 14.9468 H 50 H -0.0967 8.4219 10.2812 H 51 H -1.4440 10.1542 15.8600 H 52 H 0.0458 10.7481 16.6182 H 53 H -0.2691 9.0146 16.5153 H 54 H 2.1921 10.4088 8.4669 H 55 H 2.3979 9.2811 9.7047 H 56 H 1.3976 9.6872 14.8148 H 57 H 0.2880 10.9202 14.2147 H 58 H -5.9360 2.1108 13.6542 H 59 H -7.0334 1.2941 18.7323 H 60 H -6.6099 2.8778 18.3971 H @BOND 1 1 2 1 2 1 6 1 3 2 9 1 4 3 5 1 5 3 6 1 6 3 8 1 7 4 5 1 8 4 25 1 9 6 7 1 10 6 25 1 11 8 9 1 12 8 11 1 13 9 13 1 14 10 11 1 15 10 12 1 16 12 13 2 17 12 17 1 18 13 14 1 19 14 15 2 20 15 16 1 21 15 24 1 22 16 17 2 23 16 19 1 24 18 24 1 25 19 21 1 26 20 21 am 27 21 22 2 28 21 23 2 29 25 26 1 30 26 29 1 31 27 29 2 32 28 29 2 33 29 30 am 34 1 31 1 35 1 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 4 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 7 41 1 45 7 42 1 46 8 43 1 47 9 44 1 48 10 45 1 49 10 46 1 50 11 47 1 51 11 48 1 52 14 49 1 53 17 50 1 54 18 51 1 55 18 52 1 56 18 53 1 57 20 54 1 58 20 55 1 59 24 56 1 60 24 57 1 61 25 58 1 62 30 59 1 63 30 60 1 @PROPERTY_DATA Total_Score | 4.4721 Crash | -1.3963 Polar | 2.8240 FragIndex | 1 FragRMSD | 1.280 @MOLECULE BindingDB_50134329 47 50 0 0 0 SMALL NO_CHARGES @ATOM 1 S 0.8422 10.7459 10.5259 S 2 C -4.5450 3.5993 14.0275 C 3 C -3.1203 3.3740 13.4260 C 4 C -2.4888 4.6774 12.8348 C 5 C -2.3228 5.7236 14.0046 C 6 C -1.6911 6.9835 13.4894 C 7 C -0.6531 6.8776 12.5131 C 8 C -4.8885 2.2191 14.3418 C 9 C -4.3629 4.5786 15.2339 C 10 C -3.6702 5.9059 14.7986 C 11 C -3.2829 2.0824 12.5983 C 12 C -1.1382 4.3929 12.1031 C 13 O 0.1267 10.5111 12.0506 O 14 C -2.0311 8.2801 13.9667 C 15 O 0.2982 9.5913 9.4123 O 16 O 0.4917 12.2970 9.9493 O 17 C -0.0417 8.0509 12.0098 C 18 C -0.1019 5.5497 12.1495 C 19 N 2.5260 10.6502 10.6244 N 20 C -0.4030 9.3320 12.4988 C 21 C -4.2359 1.2490 13.4868 C 22 O -5.8230 1.9118 15.0716 O 23 C -1.3870 9.4315 13.5000 C 24 C -5.6538 4.1277 13.0463 C 25 H -2.4382 3.0769 14.2410 H 26 H -3.1734 5.0966 12.0829 H 27 H -1.6009 5.3036 14.7086 H 28 H -5.3348 4.8061 15.6833 H 29 H -3.7607 4.1025 16.0142 H 30 H -3.4787 6.4754 15.7066 H 31 H -4.3663 6.4877 14.1886 H 32 H -3.7309 2.2967 11.6246 H 33 H -2.3308 1.5682 12.4464 H 34 H -0.6556 3.5100 12.5354 H 35 H -1.3540 4.1451 11.0557 H 36 H -2.7400 8.3949 14.6897 H 37 H 0.7004 8.0007 11.3046 H 38 H 0.4443 5.5977 11.1967 H 39 H 0.6362 5.3079 12.9275 H 40 H 3.0589 10.7457 9.8114 H 41 H 2.9681 10.5018 11.4834 H 42 H -3.6762 0.5407 14.1047 H 43 H -4.9651 0.7070 12.8821 H 44 H -1.6661 10.3547 13.8631 H 45 H -5.4472 5.1364 12.6940 H 46 H -6.6244 4.1492 13.5506 H 47 H -5.7522 3.4914 12.1627 H @BOND 1 1 13 1 2 1 15 2 3 1 16 2 4 1 19 am 5 2 3 1 6 2 8 1 7 2 9 1 8 2 24 1 9 3 4 1 10 3 11 1 11 4 5 1 12 4 12 1 13 5 6 1 14 5 10 1 15 6 7 1 16 6 14 2 17 7 17 2 18 7 18 1 19 8 21 1 20 8 22 2 21 9 10 1 22 11 21 1 23 12 18 1 24 13 20 1 25 14 23 1 26 17 20 1 27 20 23 2 28 3 25 1 29 4 26 1 30 5 27 1 31 9 28 1 32 9 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 14 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 21 42 1 46 21 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 24 47 1 @PROPERTY_DATA Total_Score | 0.7070 Crash | -0.5100 Polar | 0.0002 FragIndex | 1 FragRMSD | 0.876 @MOLECULE BindingDB_50171450 51 54 0 0 0 SMALL NO_CHARGES @ATOM 1 S 1.1366 10.8961 10.6999 S 2 C -4.5551 3.5410 14.1063 C 3 C -1.7533 6.9886 13.3459 C 4 C -3.1781 3.3416 13.3927 C 5 C -2.3932 5.7276 13.8799 C 6 C -2.6487 4.6581 12.7480 C 7 C -0.4260 9.3547 12.4273 C 8 C -1.0167 6.9807 12.1232 C 9 C -1.7550 8.1855 14.1099 C 10 O 0.1720 10.5267 12.0389 O 11 C -4.8230 2.1589 14.4738 C 12 C -1.0966 9.3482 13.6657 C 13 C -4.3143 4.5647 15.2658 C 14 C -0.3979 8.1688 11.6652 C 15 C -3.6947 5.9070 14.7521 C 16 C -3.3797 2.0358 12.5953 C 17 C -1.3427 4.4491 11.9424 C 18 O 2.1366 9.6183 10.2307 O 19 O 0.1365 11.2412 9.3669 O 20 C -0.8757 5.7635 11.2767 C 21 N 2.0241 12.2969 10.9972 N 22 C -4.2181 1.1899 13.5837 C 23 O -5.6422 1.8426 15.3251 O 24 C -5.7615 4.0167 13.2146 C 25 O -1.1147 10.5007 14.4112 O 26 C -0.1497 10.5413 15.4900 C 27 H -2.4218 3.0755 14.1515 H 28 H -1.6473 5.3185 14.5711 H 29 H -3.3969 5.0493 12.0595 H 30 H -2.2287 8.2306 15.0168 H 31 H -5.2563 4.7712 15.7843 H 32 H -3.6366 4.1247 16.0040 H 33 H 0.0966 8.1603 10.7724 H 34 H -3.4804 6.4971 15.6468 H 35 H -4.4408 6.4662 14.1768 H 36 H -3.9245 2.2204 11.6679 H 37 H -2.4323 1.5472 12.3593 H 38 H -0.5580 4.0800 12.6108 H 39 H -1.5033 3.7025 11.1635 H 40 H -1.4562 5.9292 10.3692 H 41 H 0.1692 5.6370 10.9795 H 42 H 2.8399 12.4715 10.4977 H 43 H 1.7645 12.8907 11.7230 H 44 H -3.5766 0.5175 14.1584 H 45 H -4.9795 0.6083 13.0624 H 46 H -5.5969 5.0043 12.7860 H 47 H -6.6745 4.0679 13.8169 H 48 H -5.9533 3.3286 12.3831 H 49 H -0.5092 9.9361 16.3290 H 50 H -0.0542 11.5620 15.8293 H 51 H 0.8471 10.1835 15.1919 H @BOND 1 1 10 1 2 1 18 2 3 1 19 2 4 1 21 am 5 2 4 1 6 2 11 1 7 2 13 1 8 2 24 1 9 3 5 1 10 3 8 1 11 3 9 2 12 4 6 1 13 4 16 1 14 5 6 1 15 5 15 1 16 6 17 1 17 7 10 1 18 7 12 2 19 7 14 1 20 8 14 2 21 8 20 1 22 9 12 1 23 11 22 1 24 11 23 2 25 12 25 1 26 13 15 1 27 16 22 1 28 17 20 1 29 25 26 1 30 4 27 1 31 5 28 1 32 6 29 1 33 9 30 1 34 13 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 41 17 38 1 42 17 39 1 43 20 40 1 44 20 41 1 45 21 42 1 46 21 43 1 47 22 44 1 48 22 45 1 49 24 46 1 50 24 47 1 51 24 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @PROPERTY_DATA Total_Score | 1.0304 Crash | -0.3067 Polar | 0.0002 FragIndex | 1 FragRMSD | 0.795 @MOLECULE BindingDB_50200936 58 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.1911 9.4686 13.4594 C 2 C -0.5062 9.4441 12.2296 C 3 C -0.3800 8.2189 11.5463 C 4 C -1.7850 8.2947 13.9611 C 5 C -1.7188 7.0615 13.2704 C 6 C -0.9602 7.0290 12.0604 C 7 C -0.7741 5.7840 11.2660 C 8 C -1.1967 4.4787 11.9829 C 9 C -2.3209 5.8047 13.8502 C 10 C -2.5254 4.6850 12.7567 C 11 C -4.2038 4.6525 15.2720 C 12 C -3.6313 5.9831 14.7022 C 13 C -4.4010 3.5643 14.1672 C 14 C -3.0313 3.3783 13.4388 C 15 C -3.2128 2.0751 12.6309 C 16 C -4.1341 1.1988 13.5237 C 17 C -4.5913 2.1066 14.6993 C 18 O -5.9245 1.7957 15.1043 O 19 C -5.6232 3.9655 13.2570 C 20 O 0.0126 10.6326 11.8002 O 21 S -6.4082 1.4600 16.6915 S 22 N -7.0227 2.8914 17.3243 N 23 O -7.6862 0.3526 16.6124 O 24 O -5.1548 0.8966 17.6791 O 25 S 1.0367 11.0594 10.5229 S 26 N 2.6270 10.8001 11.0143 N 27 O 0.7535 10.0690 9.1725 O 28 O 0.8758 12.6944 10.1165 O 29 O -1.3077 10.6400 14.1724 O 30 C -0.2218 10.8516 15.0898 C 31 H 0.1586 8.2008 10.6660 H 32 H -2.2603 8.3620 14.8586 H 33 H -1.3579 5.8826 10.3424 H 34 H 0.2793 5.6781 10.9764 H 35 H -1.3127 3.6886 11.2335 H 36 H -0.4059 4.1699 12.6754 H 37 H -1.5609 5.4470 14.5512 H 38 H -3.2724 5.0194 12.0332 H 39 H -3.5156 4.2791 16.0335 H 40 H -5.1527 4.8510 15.7754 H 41 H -3.4376 6.6195 15.5618 H 42 H -4.3831 6.4867 14.0931 H 43 H -2.2649 3.1388 14.1899 H 44 H -3.6864 2.2792 11.6691 H 45 H -2.2559 1.5753 12.4522 H 46 H -4.9966 0.8525 12.9452 H 47 H -3.6012 0.3218 13.9044 H 48 H -3.9019 1.9381 15.5419 H 49 H -6.5292 4.0566 13.8620 H 50 H -5.8226 3.2253 12.4813 H 51 H -5.4723 4.9204 12.7600 H 52 H -6.6976 3.2245 18.1815 H 53 H -7.6250 3.4348 16.7872 H 54 H 3.3139 11.4190 10.7201 H 55 H 2.7948 10.2343 11.7869 H 56 H -0.2256 10.1014 15.8808 H 57 H -0.3554 11.8292 15.5421 H 58 H 0.7451 10.8425 14.5843 H @BOND 1 1 2 2 2 1 4 1 3 1 29 1 4 2 3 1 5 2 20 1 6 3 6 2 7 4 5 2 8 5 6 1 9 5 9 1 10 6 7 1 11 7 8 1 12 8 10 1 13 9 10 1 14 9 12 1 15 10 14 1 16 11 12 1 17 11 13 1 18 13 14 1 19 13 17 1 20 13 19 1 21 14 15 1 22 15 16 1 23 16 17 1 24 17 18 1 25 18 21 1 26 20 25 1 27 21 22 am 28 21 23 2 29 21 24 2 30 25 26 am 31 25 27 2 32 25 28 2 33 29 30 1 34 3 31 1 35 4 32 1 36 7 33 1 37 7 34 1 38 8 35 1 39 8 36 1 40 9 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 12 41 1 45 12 42 1 46 14 43 1 47 15 44 1 48 15 45 1 49 16 46 1 50 16 47 1 51 17 48 1 52 19 49 1 53 19 50 1 54 19 51 1 55 22 52 1 56 22 53 1 57 26 54 1 58 26 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @PROPERTY_DATA Total_Score | 3.4909 Crash | -0.5342 Polar | 1.1566 FragIndex | 1 FragRMSD | 1.000 @MOLECULE BindingDB_50200940 53 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C -1.2061 9.4644 13.5779 C 2 C -0.5824 9.4508 12.3157 C 3 C -0.4996 8.2570 11.5928 C 4 C -1.7749 8.2765 14.0834 C 5 C -1.7567 7.0627 13.3416 C 6 C -1.0586 7.0565 12.0981 C 7 C -0.8952 5.8292 11.2689 C 8 C -1.2893 4.5046 11.9636 C 9 C -2.3505 5.7879 13.8985 C 10 C -2.5863 4.6900 12.7876 C 11 C -4.2103 4.5956 15.3247 C 12 C -3.6604 5.9466 14.7559 C 13 C -4.4282 3.5210 14.2093 C 14 C -3.0718 3.3607 13.4492 C 15 C -3.2607 2.0727 12.6211 C 16 C -4.1496 1.1749 13.5235 C 17 C -4.6105 2.0559 14.7216 C 18 O -5.9479 1.7464 15.1401 O 19 C -5.6700 3.9256 13.3247 C 20 O -0.0300 10.5815 11.8102 O 21 S -6.4433 1.5514 16.7482 S 22 N -6.9826 3.0389 17.3095 N 23 O -7.7780 0.5187 16.7226 O 24 O -5.2196 0.9665 17.7492 O 25 O -1.2969 10.6407 14.2728 O 26 C -0.2156 10.8386 15.2028 C 27 H -0.0103 8.2566 10.6960 H 28 H -2.1997 8.3250 15.0110 H 29 H -1.5026 5.9473 10.3686 H 30 H 0.1466 5.7311 10.9514 H 31 H -1.4354 3.7361 11.2013 H 32 H -0.4755 4.1776 12.6166 H 33 H -1.5898 5.4090 14.5908 H 34 H -3.3541 5.0461 12.0988 H 35 H -3.4927 4.2173 16.0625 H 36 H -5.1509 4.7784 15.8570 H 37 H -3.4788 6.5875 15.6212 H 38 H -4.4277 6.4325 14.1508 H 39 H -2.2920 3.1102 14.1818 H 40 H -3.7601 2.2895 11.6751 H 41 H -2.3009 1.6008 12.4032 H 42 H -5.0080 0.8165 12.9484 H 43 H -3.5908 0.3050 13.8762 H 44 H -3.9254 1.8815 15.5589 H 45 H -6.5573 4.0352 13.9518 H 46 H -5.8967 3.1778 12.5651 H 47 H -5.5195 4.8731 12.8122 H 48 H -0.7724 11.0592 11.3816 H 49 H -6.6871 3.3696 18.1768 H 50 H -7.6126 3.5531 16.7755 H 51 H -0.2952 10.1372 16.0392 H 52 H -0.2851 11.8495 15.5949 H 53 H 0.7630 10.7288 14.7254 H @BOND 1 1 2 2 2 1 4 1 3 1 25 1 4 2 3 1 5 2 20 1 6 3 6 2 7 4 5 2 8 5 6 1 9 5 9 1 10 6 7 1 11 7 8 1 12 8 10 1 13 9 10 1 14 9 12 1 15 10 14 1 16 11 12 1 17 11 13 1 18 13 14 1 19 13 17 1 20 13 19 1 21 14 15 1 22 15 16 1 23 16 17 1 24 17 18 1 25 18 21 1 26 21 22 am 27 21 23 2 28 21 24 2 29 25 26 1 30 3 27 1 31 4 28 1 32 7 29 1 33 7 30 1 34 8 31 1 35 8 32 1 36 9 33 1 37 10 34 1 38 11 35 1 39 11 36 1 40 12 37 1 41 12 38 1 42 14 39 1 43 15 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 19 45 1 49 19 46 1 50 19 47 1 51 20 48 1 52 22 49 1 53 22 50 1 54 26 51 1 55 26 52 1 56 26 53 1 @PROPERTY_DATA Total_Score | 4.0895 Crash | -0.4884 Polar | 1.1349 FragIndex | 1 FragRMSD | 0.772