@MOLECULE BindingDB_10885 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.4787 3.4581 13.6882 C 2 C -3.8311 4.5537 12.6197 C 3 S -5.1091 6.0616 14.4310 S 4 O -4.5760 6.9553 15.6366 O 5 O -6.5262 6.5357 13.8824 O 6 N -3.9743 5.8803 13.1903 N 7 C -3.4189 7.0710 12.5744 C 8 C -2.6011 7.9778 13.5377 C 9 C -1.5184 7.2332 14.3683 C 10 O -0.6129 8.1508 15.0208 O 11 C -1.0154 8.6296 16.3159 C 12 N -3.1791 2.1183 13.0988 N 13 C -2.3603 2.0577 11.8628 C 14 C -1.7211 0.6699 11.6467 C 15 C -4.5438 3.3627 14.7336 C 16 C -4.9255 2.2089 15.4573 C 17 C -5.2978 4.4850 15.1156 C 18 S -6.4580 4.0360 16.2934 S 19 C -5.9814 2.3882 16.3566 C 20 S -6.7260 1.2234 17.3920 S 21 O -8.2301 1.6504 17.6800 O 22 O -6.8544 -0.2006 16.6957 O 23 N -5.9862 1.0353 18.8809 N 24 H -2.5728 3.7914 14.1988 H 25 H -3.0484 4.5669 11.8633 H 26 H -4.7644 4.2776 12.1191 H 27 H -2.7571 6.8072 11.7415 H 28 H -4.2416 7.6603 12.1462 H 29 H -2.1049 8.7476 12.9373 H 30 H -3.2868 8.4844 14.2197 H 31 H -1.9942 6.5552 15.0881 H 32 H -0.9131 6.6245 13.6879 H 33 H -2.0051 9.0886 16.2905 H 34 H -0.2982 9.3863 16.6384 H 35 H -1.0046 7.8158 17.0436 H 36 H -2.6692 1.5942 13.8125 H 37 H -4.0622 1.6297 12.9180 H 38 H -2.9877 2.2721 10.9920 H 39 H -1.5550 2.7944 11.9093 H 40 H -1.0406 0.4490 12.4666 H 41 H -1.1555 0.6646 10.7118 H 42 H -2.4890 -0.1063 11.5969 H 43 H -4.4679 1.3019 15.3368 H 44 H -5.4382 0.2543 19.0522 H 45 H -6.2589 1.6001 19.6237 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 | 7.6075 Crash | -1.8047 Polar | 3.7536 FragIndex | 1 FragRMSD | 1.139 @MOLECULE BindingDB_11391 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.8926 3.7855 14.5883 C 2 C -2.7936 4.7163 13.6041 C 3 N -3.8091 5.6213 13.3513 N 4 C -3.8446 6.4871 12.2798 C 5 C -3.7113 6.0035 10.9591 C 6 C -3.7631 6.8824 9.8641 C 7 C -4.0022 8.2518 10.0716 C 8 C -4.1592 8.7538 11.3746 C 9 C -4.0652 7.8722 12.4721 C 10 S -5.1583 5.7628 14.3680 S 11 O -4.9928 6.9064 15.4577 O 12 O -6.5282 5.8328 13.5633 O 13 C -4.0562 3.4710 15.2755 C 14 C -5.1820 4.2892 15.2395 C 15 C -4.2630 2.2965 16.0256 C 16 C -5.5422 2.1779 16.5785 C 17 S -6.4503 3.5663 16.1368 S 18 N -7.7137 1.0824 18.0619 N 19 S -6.1663 0.8361 17.4727 S 20 O -6.1755 -0.4886 16.5970 O 21 O -5.2214 0.5396 18.7122 O 22 C -1.5047 4.7881 12.8713 C 23 C 0.3447 3.6950 10.3665 C 24 C 0.5868 3.7867 11.9018 C 25 C -1.3492 2.2951 12.2495 C 26 C -1.5692 2.2554 10.7187 C 27 N -0.6592 3.5464 12.7126 N 28 O -0.3258 2.4694 10.0119 O 29 O -4.4900 10.0618 11.5685 O 30 C -3.3598 10.9019 11.8322 C 31 H -2.1029 3.2226 14.8010 H 32 H -3.5601 5.0048 10.7946 H 33 H -3.6499 6.5249 8.9122 H 34 H -4.0652 8.8853 9.2691 H 35 H -4.1897 8.2401 13.4194 H 36 H -3.5490 1.5712 16.1355 H 37 H -8.4375 1.2688 17.4347 H 38 H -7.8505 1.1866 19.0139 H 39 H -1.6484 5.2025 11.8749 H 40 H -0.9056 5.5195 13.4231 H 41 H -0.2407 4.5500 10.0150 H 42 H 1.3071 3.7116 9.8466 H 43 H 1.3296 3.0357 12.1792 H 44 H 1.0292 4.7571 12.1407 H 45 H -2.3090 2.1442 12.7448 H 46 H -0.7179 1.4453 12.5206 H 47 H -1.9512 1.2708 10.4341 H 48 H -2.3152 2.9974 10.4254 H 49 H -0.3020 3.3596 13.6532 H 50 H -2.8453 10.6066 12.7499 H 51 H -3.7180 11.9225 11.9628 H 52 H -2.6527 10.8976 10.9970 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 | 6.8712 Crash | -2.6609 Polar | 4.7667 FragIndex | 1 FragRMSD | 1.195 @MOLECULE BindingDB_11392 39 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.2720 3.6286 13.8996 C 2 N -3.9965 6.0070 13.5146 N 3 S -5.4220 5.8799 14.4241 S 4 O -6.7399 5.9776 13.5366 O 5 O -5.4240 6.8779 15.6651 O 6 C -4.3714 3.3650 14.8739 C 7 C -5.3784 4.3056 15.1366 C 8 C -4.4998 2.2050 15.6646 C 9 C -5.6106 2.1998 16.5085 C 10 S -6.4585 3.6808 16.3157 S 11 N -7.1735 1.3354 18.7771 N 12 S -6.0772 0.9309 17.5797 S 13 O -6.7425 -0.2623 16.7662 O 14 O -4.8144 0.2640 18.2767 O 15 N -2.9592 2.4032 13.1413 N 16 C -3.5730 4.7754 12.8751 C 17 C -3.6406 7.3141 13.0086 C 18 C -2.1417 7.7190 13.1073 C 19 C -1.3547 7.1304 14.3193 C 20 C -0.9932 8.5395 16.2960 C 21 O -0.5449 8.1162 14.9996 O 22 H -2.3781 3.8977 14.4714 H 23 H -3.8369 1.4312 15.6216 H 24 H -8.1302 1.3467 18.5796 H 25 H -6.8540 1.5853 19.6618 H 26 H -2.5541 1.7190 13.7826 H 27 H -2.2792 2.6097 12.4020 H 28 H -3.8159 2.0246 12.7240 H 29 H -2.6617 4.9218 12.2817 H 30 H -4.3695 4.4550 12.1824 H 31 H -3.9424 7.3554 11.9592 H 32 H -4.2111 8.0787 13.5391 H 33 H -1.6375 7.4238 12.1845 H 34 H -2.0800 8.8122 13.1445 H 35 H -2.0097 6.5874 15.0148 H 36 H -0.6435 6.3894 13.9285 H 37 H -2.0313 8.8792 16.2781 H 38 H -0.3632 9.3720 16.6169 H 39 H -0.8809 7.7337 17.0217 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 | 6.4010 Crash | -2.6650 Polar | 4.8848 FragIndex | 1 FragRMSD | 1.185 @MOLECULE BindingDB_11421 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.2405 3.4299 14.3136 C 2 C -2.8920 4.4600 13.5014 C 3 N -3.7104 5.5610 13.3253 N 4 S -5.0517 5.8575 14.3190 S 5 O -4.8108 7.0044 15.3940 O 6 O -6.3751 6.0163 13.4528 O 7 C -4.3880 3.3429 15.0785 C 8 C -5.2946 4.3924 15.1783 C 9 C -4.7657 2.2141 15.8352 C 10 C -5.9725 2.3570 16.5240 C 11 S -6.5884 3.9279 16.2050 S 12 N -6.1309 1.0467 19.0607 N 13 S -6.7511 1.1720 17.5093 S 14 O -8.3040 1.4860 17.6033 O 15 O -6.6712 -0.2610 16.8339 O 16 C -1.5748 4.4364 12.8219 C 17 C -1.6268 1.9565 12.0263 C 18 N -0.8761 3.1786 12.4318 N 19 C -3.6174 6.4257 12.2580 C 20 C -3.5715 7.8269 12.4571 C 21 C -3.4929 8.7126 11.3608 C 22 C -3.4269 8.1902 10.0532 C 23 C -3.4872 6.8007 9.8376 C 24 C -3.6015 5.9246 10.9341 C 25 O -3.4063 10.0592 11.6026 O 26 C -4.6083 10.7933 11.3327 C 27 C -2.4696 2.0275 10.7294 C 28 O -1.6347 2.0235 9.5709 O 29 H -2.6503 2.6397 14.3745 H 30 H -4.2112 1.3533 15.8751 H 31 H -6.4284 1.6579 19.7531 H 32 H -5.4432 0.3868 19.2535 H 33 H -1.6227 5.0418 11.9190 H 34 H -0.8810 4.9355 13.4999 H 35 H -0.8941 1.1645 11.8972 H 36 H -2.2585 1.6299 12.8483 H 37 H -0.2928 3.4225 11.6298 H 38 H -0.2381 2.9270 13.1920 H 39 H -3.5900 8.2099 13.4045 H 40 H -3.3278 8.8209 9.2529 H 41 H -3.4515 6.4260 8.8891 H 42 H -3.6591 4.9178 10.7626 H 43 H -4.8118 10.8270 10.2563 H 44 H -4.4686 11.8207 11.6848 H 45 H -5.4729 10.3660 11.8533 H 46 H -3.1185 1.1451 10.6700 H 47 H -3.1015 2.9212 10.7181 H 48 H -1.4069 2.9662 9.4084 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 | 5.0599 Crash | -2.6669 Polar | 5.1347 FragIndex | 1 FragRMSD | 1.155 @MOLECULE BindingDB_11422 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.1869 3.4945 14.5716 C 2 C -2.8956 4.4666 13.6668 C 3 N -3.6919 5.5920 13.5139 N 4 S -5.1165 5.8214 14.4097 S 5 O -4.9828 6.9864 15.4842 O 6 O -6.4270 5.8953 13.5095 O 7 C -4.3377 3.3988 15.3319 C 8 C -5.3029 4.3989 15.3418 C 9 C -4.7097 2.2765 16.1043 C 10 C -5.9726 2.3739 16.6938 C 11 S -6.6458 3.8999 16.2819 S 12 N -6.1531 1.0405 19.1800 N 13 S -6.7702 1.1636 17.6314 S 14 O -8.3336 1.4572 17.7125 O 15 O -6.6381 -0.2607 16.9344 O 16 C -1.7188 4.2199 12.7992 C 17 C -3.3392 6.7211 12.8058 C 18 C -4.2519 7.3726 11.9414 C 19 C -3.9333 8.5985 11.3231 C 20 C -2.6435 9.1498 11.4780 C 21 C -1.7117 8.4894 12.3094 C 22 C -2.0723 7.3162 12.9941 C 23 O -4.8713 9.2477 10.5688 O 24 C -5.6370 10.2088 11.3235 C 25 C -2.5442 1.0880 10.6432 C 26 C -2.1206 1.8920 11.8969 C 27 C -1.1829 3.6299 10.4181 C 28 C -1.6549 2.8010 9.1945 C 29 N -2.0622 3.3654 11.6039 N 30 O -1.6998 1.4008 9.5211 O 31 O -2.2966 10.2554 10.7427 O 32 C -1.9960 11.4476 11.4885 C 33 H -2.5612 2.7321 14.6664 H 34 H -4.1226 1.4428 16.2018 H 35 H -5.4479 0.3961 19.3674 H 36 H -6.3681 1.7220 19.8427 H 37 H -1.3088 5.1775 12.4740 H 38 H -0.8988 3.7590 13.3603 H 39 H -5.1801 6.9687 11.7803 H 40 H -0.7661 8.8603 12.4260 H 41 H -1.4040 6.8927 13.6447 H 42 H -6.1854 9.7324 12.1405 H 43 H -6.3637 10.6714 10.6535 H 44 H -4.9977 10.9985 11.7279 H 45 H -2.4507 0.0185 10.8481 H 46 H -3.5892 1.2959 10.3973 H 47 H -2.8561 1.6880 12.6812 H 48 H -1.1425 1.5300 12.2454 H 49 H -0.1400 3.3734 10.6462 H 50 H -1.2273 4.6871 10.1421 H 51 H -2.6401 3.1458 8.8703 H 52 H -0.9584 2.9354 8.3646 H 53 H -3.0054 3.6434 11.3141 H 54 H -2.8052 11.7185 12.1712 H 55 H -1.8643 12.2666 10.7787 H 56 H -1.0660 11.3409 12.0494 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 | 4.8166 Crash | -3.2900 Polar | 3.7435 FragIndex | 1 FragRMSD | 1.465 @MOLECULE BindingDB_11425 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.0308 3.6462 14.6080 C 2 C -2.7773 4.5792 13.6509 C 3 N -3.6608 5.6122 13.3696 N 4 S -5.0856 5.8479 14.2618 S 5 O -4.9698 7.0370 15.3125 O 6 O -6.3768 5.8829 13.3323 O 7 C -4.2345 3.4741 15.2703 C 8 C -5.2614 4.4124 15.1848 C 9 C -4.5813 2.3487 16.0529 C 10 C -5.8837 2.3774 16.5693 C 11 S -6.6191 3.8484 16.0710 S 12 N -6.1063 1.0075 19.0598 N 13 S -6.6846 1.1543 17.4940 S 14 O -8.2500 1.4270 17.5507 O 15 O -6.5526 -0.2635 16.7863 O 16 C -1.4902 4.4725 12.9334 C 17 C -1.8054 1.9894 12.1649 C 18 N -0.9398 3.1402 12.5516 N 19 C -3.5351 6.5148 12.3425 C 20 C -3.5915 7.9084 12.5873 C 21 C -3.5627 8.8324 11.5249 C 22 C -3.4452 8.3728 10.2005 C 23 C -3.3818 6.9921 9.9418 C 24 C -3.4450 6.0728 11.0020 C 25 O -3.6715 10.1601 11.7652 O 26 C -2.8114 2.2259 11.2655 C 27 C -3.7207 2.4401 10.5152 C 28 H -2.3239 2.9918 14.8421 H 29 H -3.9485 1.5585 16.2040 H 30 H -5.4437 0.3348 19.2613 H 31 H -6.3997 1.6230 19.7506 H 32 H -1.5123 5.0332 12.0007 H 33 H -0.7355 4.9523 13.5576 H 34 H -1.1564 1.2168 11.7355 H 35 H -2.2736 1.5548 13.0548 H 36 H -0.3250 3.3100 11.7504 H 37 H -0.3383 2.8363 13.3211 H 38 H -3.6894 8.2510 13.5473 H 39 H -3.4156 9.0398 9.4251 H 40 H -3.3056 6.6555 8.9824 H 41 H -3.4324 5.0759 10.7893 H 42 H -4.6302 10.3019 11.9226 H 43 H -4.4233 2.6078 9.9414 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 | 4.3722 Crash | -2.7070 Polar | 4.3317 FragIndex | 1 FragRMSD | 1.148 @MOLECULE BindingDB_11932 34 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.6368 6.9322 11.4929 C 2 C -2.6762 6.7570 10.4870 C 3 C -3.2017 6.4314 9.2228 C 4 C -4.6001 6.3189 9.1882 C 5 S -5.1803 6.6372 10.7787 S 6 C -3.3799 7.2467 12.9033 C 7 C -2.8756 3.7712 14.5590 C 8 C -2.5333 5.2596 14.2147 C 9 N -3.6148 6.0878 13.7337 N 10 S -5.0754 6.0455 14.5879 S 11 O -5.0783 7.0855 15.7876 O 12 O -6.3593 6.1242 13.6520 O 13 O -2.8976 2.9898 13.3685 O 14 C -4.1612 3.5407 15.2713 C 15 C -5.1753 4.4949 15.3213 C 16 C -4.5202 2.3257 15.9023 C 17 C -5.8072 2.3209 16.4573 C 18 S -6.5273 3.8494 16.1588 S 19 O -8.1956 1.2835 17.3415 O 20 O -6.3964 -0.3331 16.5624 O 21 S -6.6197 1.0536 17.3108 S 22 N -6.0711 0.8372 18.8771 N 23 H -1.6709 6.8593 10.6590 H 24 H -2.6059 6.2735 8.3980 H 25 H -5.1559 6.0707 8.3738 H 26 H -2.3545 7.6064 13.0038 H 27 H -4.0224 8.0802 13.2067 H 28 H -2.0646 3.3873 15.1809 H 29 H -2.1355 5.7382 15.1158 H 30 H -1.7196 5.2439 13.4809 H 31 H -2.4633 2.1375 13.6191 H 32 H -3.9007 1.5153 15.9539 H 33 H -5.5379 0.0512 19.1010 H 34 H -6.3125 1.4806 19.5741 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 | 4.3243 Crash | -1.8556 Polar | 3.6907 FragIndex | 1 FragRMSD | 1.211 @MOLECULE BindingDB_11933 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.9257 3.5830 14.5004 C 2 C -2.5486 5.0322 14.0606 C 3 N -3.6284 5.7839 13.4620 N 4 S -5.0580 5.9178 14.3534 S 5 O -5.0151 7.0789 15.4398 O 6 O -6.3332 6.0033 13.4076 O 7 O -2.9619 2.7319 13.3551 O 8 C -4.2233 3.4386 15.2149 C 9 C -5.2122 4.4240 15.1940 C 10 C -4.6058 2.2854 15.9354 C 11 C -5.8794 2.3512 16.5023 C 12 S -6.5583 3.8696 16.0948 S 13 O -8.2265 1.4644 17.5666 O 14 O -6.5808 -0.2871 16.8021 O 15 S -6.6712 1.1566 17.4592 S 16 N -6.0660 1.0406 19.0216 N 17 C -3.4776 6.4878 12.2816 C 18 C -3.7598 7.8658 12.2127 C 19 C -3.5786 8.5878 10.9957 C 20 C -3.1066 7.9237 9.8502 C 21 C -2.8271 6.5448 9.9141 C 22 C -3.0055 5.8374 11.1186 C 23 O -2.9211 8.5158 8.6146 O 24 C -2.4871 9.8767 8.5569 C 25 H -2.1255 3.2409 15.1601 H 26 H -2.2259 5.5937 14.9391 H 27 H -1.6808 4.9745 13.3988 H 28 H -2.5238 1.9034 13.6570 H 29 H -4.0037 1.4642 16.0375 H 30 H -5.3813 0.3800 19.2387 H 31 H -6.3924 1.6451 19.7179 H 32 H -4.0854 8.3683 13.0301 H 33 H -3.7914 9.5776 10.9868 H 34 H -2.4846 6.0521 9.0892 H 35 H -2.8020 4.8319 11.1354 H 36 H -3.2442 10.5492 8.9539 H 37 H -2.3326 10.1444 7.4927 H 38 H -1.5427 10.0173 9.0719 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 | 4.3497 Crash | -1.7848 Polar | 4.0976 FragIndex | 1 FragRMSD | 0.845 @MOLECULE BindingDB_11934 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.1128 3.5502 13.9487 C 2 C -3.2453 4.8074 13.0196 C 3 N -3.7286 6.0148 13.6560 N 4 S -5.2174 5.9009 14.4487 S 5 O -6.4735 6.0288 13.4821 O 6 O -5.3291 6.7819 15.7677 O 7 C -4.2778 3.3332 14.8596 C 8 C -5.2573 4.3030 15.0920 C 9 C -4.5034 2.1604 15.6225 C 10 C -5.6535 2.1799 16.4118 C 11 S -6.4181 3.7023 16.2058 S 12 O -6.5161 -0.4356 16.6613 O 13 O -5.1438 0.5954 18.5390 O 14 S -6.2452 0.9226 17.4444 S 15 N -7.6483 1.3073 18.2729 N 16 C -3.2816 7.3205 13.2246 C 17 C -2.8629 8.2340 14.4010 C 18 O -1.9086 7.5691 15.2495 O 19 C -1.5337 8.3171 16.4137 C 20 N -2.9167 2.3116 13.1411 N 21 C -1.9090 2.3220 12.0594 C 22 C -1.7668 0.9160 11.4438 C 23 H -2.2374 3.6855 14.5826 H 24 H -2.2621 4.9803 12.5810 H 25 H -3.9295 4.5758 12.1970 H 26 H -3.8840 1.3479 15.5879 H 27 H -7.6590 1.2826 19.2412 H 28 H -8.4545 1.5182 17.7777 H 29 H -2.4163 7.2453 12.5615 H 30 H -4.0775 7.8091 12.6544 H 31 H -2.4126 9.1459 13.9939 H 32 H -3.7506 8.5112 14.9690 H 33 H -1.0490 9.2514 16.1342 H 34 H -0.8306 7.7208 16.9905 H 35 H -2.3969 8.5266 17.0449 H 36 H -2.6143 1.5828 13.7919 H 37 H -3.8166 2.0318 12.7410 H 38 H -2.2160 3.0234 11.2783 H 39 H -0.9429 2.6348 12.4565 H 40 H -1.4390 0.2126 12.2117 H 41 H -1.0253 0.9285 10.6402 H 42 H -2.7215 0.5776 11.0337 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 | 7.1164 Crash | -2.3217 Polar | 4.2374 FragIndex | 1 FragRMSD | 1.169 @MOLECULE BindingDB_11935 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.7722 3.7017 14.4136 C 2 C -2.4654 5.1860 14.0703 C 3 N -3.5580 5.8604 13.4162 N 4 S -5.0173 5.9035 14.2698 S 5 O -5.0850 7.0719 15.3452 O 6 O -6.2841 5.8800 13.3062 O 7 C -4.0539 3.4721 15.1256 C 8 C -5.0945 4.4090 15.1162 C 9 C -4.3731 2.2928 15.8298 C 10 C -5.6500 2.2843 16.4039 C 11 S -6.4134 3.7668 16.0101 S 12 O -6.1594 -0.3935 16.5898 O 13 O -5.9315 0.9137 18.8066 O 14 S -6.3986 1.0084 17.2908 S 15 N -8.0568 1.1966 17.2320 N 16 C -3.4299 6.5131 12.1962 C 17 C -3.8349 7.8683 12.0136 C 18 C -3.6990 8.5450 10.7808 C 19 C -3.1266 7.8538 9.6933 C 20 C -2.7098 6.5054 9.8338 C 21 C -2.8734 5.8519 11.0756 C 22 O -4.1152 9.8288 10.4777 O 23 C -4.5810 10.7243 11.5097 C 24 H -2.7722 3.1031 13.5005 H 25 H -1.9617 3.3444 15.0573 H 26 H -2.2469 5.7221 14.9966 H 27 H -1.5434 5.2146 13.4867 H 28 H -3.7228 1.5046 15.9120 H 29 H -8.5448 0.7776 16.5054 H 30 H -8.4479 1.9654 17.6647 H 31 H -4.2587 8.3946 12.7964 H 32 H -3.0019 8.3037 8.7847 H 33 H -2.3012 6.0087 9.0444 H 34 H -2.6010 4.8609 11.1352 H 35 H -5.5256 10.3740 11.9201 H 36 H -4.7380 11.7327 11.0678 H 37 H -3.8377 10.8260 12.3062 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 | 4.7522 Crash | -1.4445 Polar | 3.0626 FragIndex | 1 FragRMSD | 0.864 @MOLECULE BindingDB_11936 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.5605 3.3010 13.4978 C 2 C -4.0516 4.1887 12.3086 C 3 N -4.2058 5.5789 12.6799 N 4 S -5.1631 5.9228 14.0371 S 5 O -4.4224 6.9259 15.0250 O 6 O -6.6346 6.3944 13.6595 O 7 C -4.5637 3.2843 14.6064 C 8 C -5.2951 4.4390 14.9200 C 9 C -4.9143 2.1811 15.4159 C 10 C -5.9477 2.4253 16.3263 C 11 S -6.4289 4.0648 16.1525 S 12 O -8.2559 1.6514 17.5187 O 13 O -6.7405 -0.1741 16.7516 O 14 S -6.7168 1.2849 17.3769 S 15 N -6.0881 1.1722 18.9274 N 16 C -3.6299 6.5971 11.9570 C 17 C -4.3760 7.7386 11.5738 C 18 C -3.7969 8.7599 10.7924 C 19 C -2.4675 8.6272 10.3554 C 20 C -1.7105 7.5020 10.7247 C 21 C -2.2845 6.5017 11.5273 C 22 O -4.5265 9.8446 10.3867 O 23 C -5.0293 10.6403 11.4736 C 24 N -3.0900 1.9668 13.0367 N 25 C -4.0599 1.0398 12.4148 C 26 H -2.6708 3.7869 13.9081 H 27 H -3.3628 4.0676 11.4666 H 28 H -5.0262 3.8261 11.9670 H 29 H -4.4762 1.2621 15.3296 H 30 H -6.4421 1.7407 19.6304 H 31 H -5.4335 0.4932 19.1376 H 32 H -5.3588 7.8222 11.8398 H 33 H -2.0468 9.3505 9.7702 H 34 H -0.7412 7.4130 10.4123 H 35 H -1.7132 5.6967 11.7953 H 36 H -5.7799 10.0894 12.0372 H 37 H -5.5068 11.5266 11.0562 H 38 H -4.2318 10.9653 12.1447 H 39 H -2.3513 2.1270 12.3473 H 40 H -2.6580 1.4970 13.8337 H 41 H -4.9441 0.8998 13.0374 H 42 H -3.5759 0.0725 12.2783 H 43 H -4.3668 1.4098 11.4359 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 | 5.3503 Crash | -1.0436 Polar | 3.6815 FragIndex | 1 FragRMSD | 1.225 @MOLECULE BindingDB_11937 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.8705 3.2321 13.2476 C 2 C -3.0071 4.5419 13.2948 C 3 N -3.8193 5.7360 13.0704 N 4 S -5.0457 5.9102 14.2446 S 5 O -4.6770 6.8679 15.4558 O 6 O -6.4845 6.1775 13.6320 O 7 C -4.7682 3.1774 14.4364 C 8 C -5.3582 4.3519 14.9162 C 9 C -5.1638 2.0393 15.1737 C 10 C -6.0467 2.2934 16.2263 C 11 S -6.3657 3.9797 16.2532 S 12 O -8.3226 1.4042 17.4232 O 13 O -6.6465 -0.3203 16.7164 O 14 S -6.7595 1.1484 17.3111 S 15 N -6.1112 1.1172 18.8577 N 16 C -3.6368 6.6777 12.0313 C 17 C -4.0984 8.0239 12.1408 C 18 C -3.9250 8.9893 11.1302 C 19 C -3.2751 8.6295 9.9352 C 20 C -2.7932 7.3160 9.7751 C 21 C -2.9891 6.3639 10.7896 C 22 O -4.4483 10.2446 11.2887 O 23 C -3.4993 11.2099 11.7692 C 24 N -3.0793 1.9802 13.1304 N 25 C -2.0909 1.8622 12.0369 C 26 H -4.5232 3.2860 12.3732 H 27 H -2.5194 4.6259 14.2725 H 28 H -2.1932 4.4338 12.5958 H 29 H -4.8372 1.0951 14.9676 H 30 H -5.5224 0.3859 19.1144 H 31 H -6.4265 1.7462 19.5257 H 32 H -4.5783 8.3529 12.9774 H 33 H -3.1420 9.3236 9.1943 H 34 H -2.3042 7.0493 8.9154 H 35 H -2.6302 5.4301 10.5777 H 36 H -3.0729 10.9235 12.7324 H 37 H -4.0276 12.1609 11.8895 H 38 H -2.6830 11.3493 11.0456 H 39 H -2.6064 1.8228 14.0197 H 40 H -3.7423 1.2105 12.9880 H 41 H -2.5545 2.0935 11.0700 H 42 H -1.7237 0.8316 12.0096 H 43 H -1.2296 2.5168 12.2055 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 | 5.5089 Crash | -1.1916 Polar | 3.6802 FragIndex | 1 FragRMSD | 0.944 @MOLECULE BindingDB_13056 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.7336 3.2315 13.1823 C 2 C -2.9153 4.5629 13.2638 C 3 S -5.1723 5.7820 14.1916 S 4 O -5.1447 6.7008 15.4920 O 5 O -6.4453 6.0365 13.2704 O 6 N -3.7157 5.7788 13.3201 N 7 C -3.2047 7.0554 12.8673 C 8 C -2.8115 8.0489 13.9988 C 9 C -1.7484 7.5029 14.9893 C 10 O -1.5937 8.2896 16.1907 O 11 C -1.3200 9.6959 16.0047 C 12 N -2.9117 1.9981 13.0306 N 13 C -1.7481 1.9486 12.1170 C 14 C -2.1193 1.9423 10.6164 C 15 C -4.6464 3.0920 14.3611 C 16 C -5.3778 4.1884 14.8178 C 17 C -4.8962 1.9326 15.1321 C 18 C -5.8121 2.1008 16.1746 C 19 S -6.3300 3.7360 16.1715 S 20 N -7.6518 1.3884 18.2135 N 21 S -6.3030 0.9170 17.3386 S 22 O -6.5653 -0.4888 16.6637 O 23 O -5.0918 0.7617 18.3527 O 24 H -4.3840 3.3016 12.3019 H 25 H -2.2620 4.5214 14.1358 H 26 H -2.2817 4.6075 12.3760 H 27 H -2.3375 6.9139 12.2173 H 28 H -3.9716 7.5297 12.2521 H 29 H -2.4220 8.9548 13.5255 H 30 H -3.7026 8.3304 14.5656 H 31 H -2.0729 6.5271 15.3519 H 32 H -0.7859 7.3687 14.4852 H 33 H -0.4488 9.8506 15.3528 H 34 H -1.0956 10.1256 16.9874 H 35 H -2.1917 10.2160 15.5925 H 36 H -2.5637 1.7494 13.9578 H 37 H -3.5440 1.2496 12.7335 H 38 H -1.0645 2.7727 12.3253 H 39 H -1.2090 1.0257 12.3373 H 40 H -2.7649 1.0890 10.3940 H 41 H -1.2099 1.8640 10.0195 H 42 H -2.6363 2.8617 10.3357 H 43 H -4.4394 1.0358 14.9548 H 44 H -7.7494 1.0979 19.1344 H 45 H -8.3968 1.8068 17.7541 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 | 7.0556 Crash | -1.9233 Polar | 4.2892 FragIndex | 1 FragRMSD | 1.194