@MOLECULE BindingDB_14785 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.7069 49.0633 -10.1763 C 2 C 1.1875 48.5954 -11.3987 C 3 C 2.2930 48.1993 -12.1417 C 4 N 3.3671 48.4154 -11.3807 N 5 N 3.0728 48.9253 -10.2167 N 6 C -0.1630 48.5658 -11.8431 C 7 O -0.4470 48.6369 -13.1697 O 8 O -1.1855 48.5619 -10.9450 O 9 C -2.5880 48.6803 -11.2142 C 10 C -3.2449 49.6762 -10.2407 C 11 C 2.3649 47.6127 -13.4929 C 12 C 0.7902 49.6065 -9.1365 C 13 C 4.1284 49.1693 -9.3268 C 14 C 4.8314 50.4128 -9.3669 C 15 C 5.8555 50.7356 -8.4570 C 16 C 6.2542 49.8056 -7.4890 C 17 C 5.5983 48.5691 -7.4227 C 18 C 4.5531 48.2679 -8.3141 C 19 H -2.7254 49.0424 -12.2392 H 20 H -3.0755 47.7035 -11.1141 H 21 H -3.2525 49.2554 -9.2311 H 22 H -4.2755 49.8731 -10.5415 H 23 H -2.6904 50.6194 -10.2369 H 24 H 1.7906 46.6840 -13.5260 H 25 H 3.3982 47.3915 -13.7542 H 26 H 1.9758 48.3099 -14.2327 H 27 H 0.1262 50.3464 -9.5905 H 28 H 1.2627 50.0983 -8.3024 H 29 H 0.1804 48.7949 -8.7350 H 30 H 4.6017 51.1221 -10.0659 H 31 H 6.3160 51.6462 -8.5031 H 32 H 7.0001 50.0342 -6.8305 H 33 H 5.8635 47.8945 -6.7047 H 34 H 4.0903 47.3884 -8.1488 H @BOND 1 1 2 2 2 1 5 1 3 1 12 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 11 1 8 4 5 1 9 5 13 1 10 6 7 2 11 6 8 1 12 8 9 1 13 9 10 1 14 13 14 2 15 13 18 1 16 14 15 1 17 15 16 2 18 16 17 1 19 17 18 2 20 9 19 1 21 9 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 12 29 1 31 14 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 18 34 1 @PROPERTY_DATA Total_Score | 5.2060 Crash | -0.2487 Polar | 1.1169 FragIndex | 1 FragRMSD | 0.217 @MOLECULE BindingDB_14786 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.8427 48.9765 -10.3972 C 2 C 1.3362 48.3177 -11.5126 C 3 C 2.4437 47.6360 -12.0520 C 4 N 3.4935 47.9610 -11.2672 N 5 N 3.1679 48.7521 -10.2931 N 6 C -0.0350 48.3809 -11.8683 C 7 O -0.4433 47.9715 -13.1001 O 8 O -0.9604 48.8684 -10.9847 O 9 C -2.3804 48.9349 -11.1794 C 10 C -3.0460 49.9051 -10.1703 C 11 C 4.0661 49.1795 -9.3375 C 12 C 5.4648 48.9993 -9.5202 C 13 C 6.3877 49.3957 -8.5365 C 14 C 5.9237 49.9879 -7.3441 C 15 C 4.5467 50.1597 -7.1335 C 16 C 3.6294 49.7659 -8.1201 C 17 C 2.6146 46.6613 -13.0849 C 18 C 1.9497 45.5249 -15.1684 C 19 C 1.7302 46.5041 -14.1781 C 20 C 3.7473 45.8063 -13.0306 C 21 C 3.9598 44.8114 -14.0038 C 22 C 3.0588 44.6657 -15.0760 C 23 Cl 3.3192 43.4674 -16.2461 Cl 24 H 1.2856 49.5537 -9.7645 H 25 H -2.5950 49.2681 -12.2048 H 26 H -2.7924 47.9319 -11.0573 H 27 H -2.9034 49.5439 -9.1453 H 28 H -4.1140 49.9556 -10.3885 H 29 H -2.6172 50.9079 -10.2690 H 30 H 5.8278 48.5628 -10.3718 H 31 H 7.3860 49.2552 -8.6892 H 32 H 6.5913 50.2807 -6.6327 H 33 H 4.2033 50.5780 -6.2712 H 34 H 2.6325 49.8921 -7.9345 H 35 H 1.2999 45.4480 -15.9494 H 36 H 0.9220 47.1186 -14.2907 H 37 H 4.4279 45.8712 -12.2544 H 38 H 4.7640 44.1896 -13.9095 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 6 1 5 3 4 2 6 3 17 1 7 4 5 1 8 5 11 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 15 16 2 19 17 19 1 20 17 20 2 21 18 19 2 22 18 22 1 23 20 21 1 24 21 22 2 25 22 23 1 26 1 24 1 27 9 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 10 29 1 32 12 30 1 33 13 31 1 34 14 32 1 35 15 33 1 36 16 34 1 37 18 35 1 38 19 36 1 39 20 37 1 40 21 38 1 @PROPERTY_DATA Total_Score | 2.5412 Crash | -1.3465 Polar | 1.1481 FragIndex | 1 FragRMSD | 0.891 @MOLECULE BindingDB_14787 39 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C 1.6730 49.1435 -10.2246 C 2 C 1.1868 48.6329 -11.4335 C 3 C 2.3172 48.2256 -12.1430 C 4 N 3.3893 48.4701 -11.3740 N 5 N 3.0253 49.0053 -10.2463 N 6 C -0.1526 48.6109 -11.8781 C 7 O -0.4292 48.6904 -13.2008 O 8 O -1.1629 48.5945 -10.9734 O 9 C -2.5679 48.6728 -11.2291 C 10 C -3.2280 49.6622 -10.2437 C 11 C 3.9547 49.3495 -9.2950 C 12 C 5.1393 50.0182 -9.6926 C 13 C 6.1200 50.3871 -8.7555 C 14 C 5.9433 50.0865 -7.3941 C 15 C 3.7850 49.0496 -7.9193 C 16 C 4.7720 49.4317 -6.9629 C 17 C 4.5341 49.1663 -5.5968 C 18 C 3.3320 48.5458 -5.2021 C 19 C 2.3953 48.1720 -6.1809 C 20 N 2.6586 48.4207 -7.4835 N 21 C 2.4089 47.6283 -13.4888 C 22 C 0.8464 49.8138 -9.1869 C 23 H -2.7342 49.0257 -12.2505 H 24 H -3.0267 47.6858 -11.1157 H 25 H -3.1869 49.2527 -9.2284 H 26 H -4.2755 49.8104 -10.5182 H 27 H -2.7107 50.6303 -10.2565 H 28 H 5.2869 50.2652 -10.6747 H 29 H 6.9629 50.8744 -9.0677 H 30 H 6.6636 50.3637 -6.7199 H 31 H 5.2169 49.4367 -4.8805 H 32 H 3.1359 48.3586 -4.2195 H 33 H 1.5210 47.7127 -5.9282 H 34 H 1.8188 46.7102 -13.5250 H 35 H 3.4455 47.3861 -13.7329 H 36 H 2.0331 48.3343 -14.2305 H 37 H 0.1964 50.5666 -9.6397 H 38 H 1.4641 50.3215 -8.4492 H 39 H 0.2305 49.0732 -8.6764 H @BOND 1 1 2 2 2 1 5 1 3 1 22 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 21 1 8 4 5 1 9 5 11 1 10 6 7 2 11 6 8 1 12 8 9 1 13 9 10 1 14 11 12 2 15 11 15 1 16 12 13 1 17 13 14 2 18 14 16 1 19 15 16 2 20 15 20 1 21 16 17 1 22 17 18 2 23 18 19 1 24 19 20 2 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 10 27 1 30 12 28 1 31 13 29 1 32 14 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 21 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 22 39 1 @PROPERTY_DATA Total_Score | 4.9403 Crash | -1.1992 Polar | 1.1318 FragIndex | 1 FragRMSD | 0.518 @MOLECULE BindingDB_14789 40 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.2573 47.9783 -12.0622 C 2 C 1.1581 48.5034 -11.3936 C 3 C 1.6693 48.9839 -10.1816 C 4 N 3.3200 48.1277 -11.2589 N 5 N 3.0067 48.7236 -10.1421 N 6 C 2.3236 47.3857 -13.4081 C 7 C 0.9176 49.8278 -9.2334 C 8 C -0.1729 48.5750 -11.8635 C 9 O -0.4282 48.7795 -13.1763 O 10 O -1.1930 48.4835 -10.9693 O 11 C -2.5969 48.6185 -11.2161 C 12 C -3.2052 49.6000 -10.1939 C 13 C 3.9815 49.0676 -9.2012 C 14 C 3.6977 49.4144 -7.8547 C 15 C 4.7043 49.8167 -6.9435 C 16 C 6.0411 49.8526 -7.3962 C 17 C 5.3467 49.1062 -9.5924 C 18 C 6.3877 49.4925 -8.7149 C 19 C 7.8122 49.5901 -9.1517 C 20 F 8.0522 49.1659 -10.4387 F 21 F 8.2266 50.8975 -9.0793 F 22 F 8.6205 48.8331 -8.3356 F 23 C 4.3289 50.2091 -5.5529 C 24 F 5.3864 50.5354 -4.7358 F 25 F 3.5096 51.3107 -5.5934 F 26 F 3.6538 49.1872 -4.9295 F 27 H 1.6210 46.5562 -13.4828 H 28 H 3.3294 47.0153 -13.6155 H 29 H 2.0691 48.1395 -14.1551 H 30 H 0.0373 50.2899 -9.6804 H 31 H 1.5801 50.6311 -8.9177 H 32 H 0.5999 49.2360 -8.3710 H 33 H -2.7529 49.0067 -12.2267 H 34 H -3.0937 47.6495 -11.1285 H 35 H -3.1521 49.1661 -9.1915 H 36 H -4.2517 49.7972 -10.4365 H 37 H -2.6583 50.5472 -10.2018 H 38 H 2.7374 49.3875 -7.4998 H 39 H 6.7802 50.1564 -6.7595 H 40 H 5.5899 48.8825 -10.5589 H @BOND 1 1 2 1 2 1 4 2 3 1 6 1 4 2 3 2 5 2 8 1 6 3 5 1 7 3 7 1 8 4 5 1 9 5 13 1 10 8 9 2 11 8 10 1 12 10 11 1 13 11 12 1 14 13 14 2 15 13 17 1 16 14 15 1 17 15 16 2 18 15 23 1 19 16 18 1 20 17 18 2 21 18 19 1 22 19 20 1 23 19 21 1 24 19 22 1 25 23 24 1 26 23 25 1 27 23 26 1 28 6 27 1 29 6 28 1 30 6 29 1 31 7 30 1 32 7 31 1 33 7 32 1 34 11 33 1 35 11 34 1 36 12 35 1 37 12 36 1 38 12 37 1 39 14 38 1 40 16 39 1 41 17 40 1 @PROPERTY_DATA Total_Score | 5.2881 Crash | -0.4573 Polar | 1.1131 FragIndex | 1 FragRMSD | 0.795 @MOLECULE BindingDB_14790 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.7054 48.2749 -11.7551 C 2 C 1.5433 48.6390 -11.0670 C 3 N 3.7593 48.6661 -11.0240 N 4 N 3.3562 49.2437 -9.9344 N 5 C 2.8544 47.5812 -13.0502 C 6 C 0.2074 48.3919 -11.4650 C 7 O -0.0340 47.6322 -12.5559 O 8 O -0.8399 48.9367 -10.7900 O 9 C -2.2387 48.7461 -11.0382 C 10 C -3.0574 49.7301 -10.1748 C 11 C 4.2472 49.7468 -9.0251 C 12 C 4.8553 50.9781 -9.3556 C 13 C 5.7753 51.5896 -8.4882 C 14 C 6.1092 51.0030 -7.2454 C 15 C 5.5086 49.7587 -6.9394 C 16 C 4.5851 49.1046 -7.8004 C 17 O 4.3579 47.3633 -6.2595 O 18 C 2.0010 49.2755 -9.9021 C 19 C 1.1565 49.8533 -8.8299 C 20 N 4.0714 47.8934 -7.4151 N 21 O 3.3509 47.2143 -8.0959 O 22 N 6.9640 51.6231 -6.3720 N 23 O 7.2321 51.1745 -5.2866 O 24 O 7.5427 52.7691 -6.6496 O 25 H 2.4230 46.5814 -12.9783 H 26 H 3.9087 47.4886 -13.3206 H 27 H 2.3430 48.1421 -13.8321 H 28 H -2.4654 48.9338 -12.0921 H 29 H -2.5128 47.7170 -10.7955 H 30 H -2.8594 49.5535 -9.1172 H 31 H -4.1244 49.5958 -10.3655 H 32 H -2.7855 50.7578 -10.4214 H 33 H 4.6233 51.4466 -10.2345 H 34 H 6.1785 52.4884 -8.7656 H 35 H 5.7586 49.3188 -6.0509 H 36 H 0.5187 50.6389 -9.2369 H 37 H 1.7624 50.2907 -8.0372 H 38 H 0.5332 49.0729 -8.3890 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 18 2 6 3 4 1 7 4 11 1 8 4 18 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 22 am 19 15 16 2 20 16 20 am 21 17 20 1 22 18 19 1 23 20 21 2 24 22 23 2 25 22 24 1 26 5 25 1 27 5 26 1 28 5 27 1 29 9 28 1 30 9 29 1 31 10 30 1 32 10 31 1 33 10 32 1 34 12 33 1 35 13 34 1 36 15 35 1 37 19 36 1 38 19 37 1 39 19 38 1 @PROPERTY_DATA Total_Score | 5.1022 Crash | -0.6297 Polar | 1.8940 FragIndex | 1 FragRMSD | 0.657 @MOLECULE BindingDB_14791 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.3060 48.0299 -12.2337 C 2 C 1.2054 48.4516 -11.4691 C 3 N 3.4194 48.2395 -11.4919 N 4 N 3.0937 48.7525 -10.3505 N 5 C 2.3560 47.4534 -13.5894 C 6 C -0.1336 48.5471 -11.9126 C 7 O -0.4207 48.6335 -13.2570 O 8 O -1.1753 48.6078 -11.0277 O 9 C -2.5708 48.8274 -11.2913 C 10 C -3.1716 49.7669 -10.2265 C 11 C 4.0515 49.0796 -9.4185 C 12 C 4.5037 48.1136 -8.5042 C 13 C 5.4560 48.4527 -7.5336 C 14 C 6.0051 49.7607 -7.4805 C 15 C 5.5678 50.7207 -8.4245 C 16 C 4.5986 50.3811 -9.3932 C 17 C 1.7457 48.8581 -10.2435 C 18 C 0.9742 49.3461 -9.1020 C 19 O 6.8947 50.0652 -6.4818 O 20 C 8.2845 50.2199 -6.8750 C 21 F 9.0371 50.4031 -5.7545 F 22 F 8.8126 49.1219 -7.5253 F 23 F 8.4421 51.3277 -7.7018 F 24 H 1.7840 46.5212 -13.6086 H 25 H 3.3918 47.2524 -13.8954 H 26 H 1.9150 48.1557 -14.2963 H 27 H -2.7221 49.2638 -12.2877 H 28 H -3.1011 47.8672 -11.2701 H 29 H -2.9729 49.3756 -9.2319 H 30 H -4.2556 49.8395 -10.3596 H 31 H -2.7360 50.7563 -10.3212 H 32 H 4.1094 47.1795 -8.5458 H 33 H 5.7620 47.7358 -6.8733 H 34 H 5.9686 51.6764 -8.3639 H 35 H 4.3078 51.0920 -10.0890 H 36 H 0.3994 50.2249 -9.3782 H 37 H 1.6142 49.6153 -8.2664 H 38 H 0.3052 48.5654 -8.7590 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 19 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 5 24 1 26 5 25 1 27 5 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 10 30 1 32 10 31 1 33 12 32 1 34 13 33 1 35 15 34 1 36 16 35 1 37 18 36 1 38 18 37 1 39 18 38 1 @PROPERTY_DATA Total_Score | 5.5238 Crash | -0.2343 Polar | 1.1465 FragIndex | 1 FragRMSD | 0.212 @MOLECULE BindingDB_14792 46 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.2586 48.2767 -12.0593 C 2 C 1.1452 48.6771 -11.3300 C 3 N 3.3242 48.4985 -11.2875 N 4 N 3.0221 49.0096 -10.1279 N 5 C 2.3521 47.6748 -13.4029 C 6 C -0.2004 48.6124 -11.7942 C 7 O -0.4668 48.4608 -13.1122 O 8 O -1.2360 48.7798 -10.9316 O 9 C -2.6407 48.7779 -11.2194 C 10 C -3.3813 49.5982 -10.1497 C 11 C 4.0742 49.2661 -9.2347 C 12 C 4.7842 50.5020 -9.2889 C 13 C 5.8039 50.8385 -8.3766 C 14 C 6.1966 49.9648 -7.3327 C 15 C 5.5472 48.7049 -7.3263 C 16 C 4.5187 48.3780 -8.2286 C 17 C 1.6559 49.1584 -10.1071 C 18 C 0.7414 49.7113 -9.0724 C 19 C 7.3128 50.3047 -6.3480 C 20 C 7.3013 51.8175 -5.9169 C 21 C 7.1138 49.4210 -5.0763 C 22 C 8.7492 50.0330 -6.9189 C 23 H 1.7777 46.7459 -13.4384 H 24 H 3.3900 47.4497 -13.6551 H 25 H 1.9605 48.3650 -14.1533 H 26 H -2.8214 49.2210 -12.2005 H 27 H -3.0069 47.7495 -11.2149 H 28 H -3.2430 49.1500 -9.1670 H 29 H -4.4471 49.6246 -10.3722 H 30 H -3.0043 50.6204 -10.1293 H 31 H 4.5622 51.1881 -10.0111 H 32 H 6.2628 51.7431 -8.4950 H 33 H 5.8084 47.9963 -6.6409 H 34 H 4.0906 47.4798 -8.0875 H 35 H 0.0137 50.3809 -9.5293 H 36 H 1.2147 50.3040 -8.3161 H 37 H 0.2070 48.8953 -8.5931 H 38 H 7.2680 52.4624 -6.7981 H 39 H 8.1899 52.0872 -5.3384 H 40 H 6.4435 52.0575 -5.2850 H 41 H 6.1370 49.6034 -4.6208 H 42 H 7.8794 49.6350 -4.3232 H 43 H 7.1761 48.3602 -5.3283 H 44 H 8.9321 48.9666 -7.0647 H 45 H 9.5314 50.3946 -6.2365 H 46 H 8.8797 50.5435 -7.8786 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 19 20 1 22 19 21 1 23 19 22 1 24 5 23 1 25 5 24 1 26 5 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 20 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 22 46 1 @PROPERTY_DATA Total_Score | 5.4442 Crash | -0.8348 Polar | 1.0687 FragIndex | 1 FragRMSD | 0.231 @MOLECULE BindingDB_14793 39 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.0408 48.2373 -11.2679 C 2 C 1.2160 48.8799 -10.3485 C 3 N 3.3007 48.3334 -10.8240 N 4 N 3.3438 48.9775 -9.6995 N 5 C 1.7162 47.5885 -12.5482 C 6 C -0.1891 49.1039 -10.4245 C 7 O -0.7106 50.1598 -9.7343 O 8 O -1.0396 48.3301 -11.1898 O 9 C -2.4434 48.5215 -11.4379 C 10 C -3.1989 49.4344 -10.4269 C 11 C 4.4846 49.2178 -8.9960 C 12 C 4.7906 48.4488 -7.8515 C 13 C 5.8760 48.7901 -7.0125 C 14 C 6.6911 49.8977 -7.3161 C 15 C 6.3648 50.6971 -8.4330 C 16 C 5.2720 50.3574 -9.2641 C 17 C 2.0884 49.3377 -9.3462 C 18 C 1.7127 50.0400 -8.0961 C 19 S 8.1026 50.2354 -6.3404 S 20 O 7.6805 50.8258 -4.9239 O 21 O 8.9667 48.9194 -6.0979 O 22 N 9.1159 51.3787 -7.0456 N 23 H 1.0592 46.7417 -12.3757 H 24 H 2.6175 47.2320 -13.0434 H 25 H 1.2079 48.2828 -13.2135 H 26 H -2.5853 48.9151 -12.4575 H 27 H -2.9071 47.5311 -11.3777 H 28 H -3.0554 49.0743 -9.4052 H 29 H -4.2530 49.4261 -10.6642 H 30 H -2.9433 50.4799 -10.5362 H 31 H 4.2116 47.6315 -7.6136 H 32 H 6.0588 48.2151 -6.1854 H 33 H 6.9246 51.5324 -8.6540 H 34 H 5.0580 50.9532 -10.0709 H 35 H 1.2529 51.0058 -8.3101 H 36 H 2.5738 50.2259 -7.4602 H 37 H 1.0099 49.4264 -7.5316 H 38 H 9.6859 51.9431 -6.4909 H 39 H 9.2632 51.3511 -8.0091 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 19 20 2 22 19 21 2 23 19 22 am 24 5 23 1 25 5 24 1 26 5 25 1 27 9 26 1 28 9 27 1 29 10 28 1 30 10 29 1 31 10 30 1 32 12 31 1 33 13 32 1 34 15 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 22 38 1 40 22 39 1 @PROPERTY_DATA Total_Score | 5.9372 Crash | -0.8102 Polar | 2.9861 FragIndex | 1 FragRMSD | 1.260 @MOLECULE BindingDB_14794 38 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.3135 48.1398 -12.1573 C 2 C 1.2023 48.5744 -11.4290 C 3 N 3.3987 48.3045 -11.3916 N 4 N 3.0602 48.7940 -10.2377 N 5 C 2.3706 47.5744 -13.5167 C 6 C -0.1512 48.6375 -11.8753 C 7 O -0.4474 48.5007 -13.1987 O 8 O -1.1579 48.8524 -10.9882 O 9 C -2.5642 48.8805 -11.2492 C 10 C -3.2585 49.8134 -10.2375 C 11 C 3.9989 49.1104 -9.3012 C 12 C 4.5782 50.3897 -9.2794 C 13 C 5.5798 50.6994 -8.3436 C 14 C 6.0099 49.7445 -7.3955 C 15 C 5.4351 48.4588 -7.4278 C 16 C 4.4269 48.1488 -8.3703 C 17 C 1.7198 48.9671 -10.1909 C 18 C 0.9436 49.4761 -9.0417 C 19 O 7.0410 50.0787 -6.5530 O 20 C 6.9945 49.5953 -5.1876 C 21 H 1.8170 46.6285 -13.5403 H 22 H 3.4072 47.3883 -13.8119 H 23 H 1.9265 48.2760 -14.2303 H 24 H -2.7709 49.2401 -12.2570 H 25 H -2.9631 47.8758 -11.1427 H 26 H -3.0302 49.5056 -9.2090 H 27 H -4.3422 49.7893 -10.3769 H 28 H -2.9123 50.8471 -10.3776 H 29 H 4.2929 51.0967 -9.9707 H 30 H 6.0042 51.6306 -8.3571 H 31 H 5.7578 47.7441 -6.7698 H 32 H 4.0190 47.2083 -8.3871 H 33 H 0.3575 50.3504 -9.3408 H 34 H 1.5825 49.7642 -8.2133 H 35 H 0.2570 48.6999 -8.6861 H 36 H 6.0562 49.8651 -4.7040 H 37 H 7.8178 50.0491 -4.6563 H 38 H 7.1312 48.5061 -5.1515 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 19 20 1 22 5 21 1 23 5 22 1 24 5 23 1 25 9 24 1 26 9 25 1 27 10 26 1 28 10 27 1 29 10 28 1 30 12 29 1 31 13 30 1 32 15 31 1 33 16 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 20 36 1 38 20 37 1 39 20 38 1 @PROPERTY_DATA Total_Score | 5.2763 Crash | -0.3900 Polar | 1.1178 FragIndex | 1 FragRMSD | 0.188 @MOLECULE BindingDB_14795 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.6880 48.3560 -11.7467 C 2 C 1.5123 48.6887 -11.0680 C 3 N 3.7242 48.7801 -11.0079 N 4 N 3.2941 49.3350 -9.9183 N 5 C 2.8684 47.6591 -13.0309 C 6 C 0.1863 48.4522 -11.5056 C 7 O -0.0362 47.8358 -12.6911 O 8 O -0.8761 48.8929 -10.7838 O 9 C -2.2693 48.7044 -11.0728 C 10 C -3.1110 49.6768 -10.2232 C 11 C 4.1649 49.8321 -8.9939 C 12 C 4.8629 51.0279 -9.2454 C 13 C 5.7556 51.5507 -8.2893 C 14 C 5.9910 50.8914 -7.0546 C 15 C 5.2930 49.6790 -6.8254 C 16 C 4.3943 49.1556 -7.7772 C 17 C 1.9391 49.3136 -9.8885 C 18 C 1.0716 49.8884 -8.8325 C 19 N 6.8380 51.4245 -6.1193 N 20 O 7.0506 50.9156 -5.0507 O 21 O 7.4871 52.5394 -6.3329 O 22 H 2.4185 46.6649 -12.9773 H 23 H 3.9270 47.5487 -13.2664 H 24 H 2.3908 48.2267 -13.8337 H 25 H -2.4682 48.8988 -12.1305 H 26 H -2.5391 47.6705 -10.8442 H 27 H -2.9443 49.4946 -9.1599 H 28 H -4.1730 49.5397 -10.4418 H 29 H -2.8353 50.7055 -10.4560 H 30 H 4.7071 51.5392 -10.1189 H 31 H 6.2221 52.4359 -8.5029 H 32 H 5.4182 49.1661 -5.9500 H 33 H 3.9016 48.2793 -7.5785 H 34 H 0.4397 50.6732 -9.2522 H 35 H 1.6526 50.3286 -8.0224 H 36 H 0.4416 49.1030 -8.4110 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 am 19 15 16 2 20 17 18 1 21 19 20 2 22 19 21 1 23 5 22 1 24 5 23 1 25 5 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 13 31 1 33 15 32 1 34 16 33 1 35 18 34 1 36 18 35 1 37 18 36 1 @PROPERTY_DATA Total_Score | 5.1330 Crash | -0.3609 Polar | 1.9224 FragIndex | 1 FragRMSD | 0.655 @MOLECULE BindingDB_14796 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.2678 48.2361 -12.1375 C 2 C 1.1592 48.6438 -11.4031 C 3 N 3.3378 48.4462 -11.3616 N 4 N 3.0462 48.9617 -10.2017 N 5 C 2.3650 47.6329 -13.4839 C 6 C -0.1867 48.5922 -11.8652 C 7 O -0.4702 48.5989 -13.1892 O 8 O -1.2102 48.6582 -10.9790 O 9 C -2.6140 48.7417 -11.2404 C 10 C -3.2579 49.6947 -10.2153 C 11 C 4.1009 49.1944 -9.2966 C 12 C 4.7775 50.4495 -9.2848 C 13 C 5.8176 50.7396 -8.3849 C 14 C 6.2427 49.7789 -7.4613 C 15 C 5.5919 48.5382 -7.4319 C 16 C 4.5443 48.2579 -8.3329 C 17 C 1.6778 49.1271 -10.1819 C 18 C 0.7593 49.6841 -9.1477 C 19 N 7.2214 50.0605 -6.5889 N 20 H 1.7682 46.7201 -13.5209 H 21 H 3.4036 47.3915 -13.7253 H 22 H 1.9960 48.3322 -14.2292 H 23 H -2.7765 49.1347 -12.2531 H 24 H -3.0587 47.7437 -11.1581 H 25 H -3.2524 49.2277 -9.2291 H 26 H -4.2848 49.8982 -10.5065 H 27 H -2.7136 50.6352 -10.1776 H 28 H 4.5253 51.1851 -9.9481 H 29 H 6.2538 51.6613 -8.3939 H 30 H 5.8601 47.8421 -6.7309 H 31 H 4.0967 47.3703 -8.1980 H 32 H 0.0375 50.3542 -9.6226 H 33 H 1.1982 50.2780 -8.3937 H 34 H 0.2021 48.8701 -8.6687 H 35 H 7.5001 49.3993 -5.9402 H 36 H 7.6431 50.9355 -6.5990 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 14 19 1 19 15 16 2 20 17 18 1 21 5 20 1 22 5 21 1 23 5 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 13 29 1 31 15 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 @PROPERTY_DATA Total_Score | 5.0838 Crash | -0.3193 Polar | 1.1317 FragIndex | 1 FragRMSD | 0.218 @MOLECULE BindingDB_14797 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.3612 48.1655 -12.2079 C 2 C 1.2543 48.5856 -11.4670 C 3 N 3.4606 48.3832 -11.4689 N 4 N 3.1262 48.9055 -10.3311 N 5 C 2.4005 47.5557 -13.5479 C 6 C -0.0959 48.6074 -11.8859 C 7 O -0.3940 48.6190 -13.2071 O 8 O -1.0950 48.6619 -10.9651 O 9 C -2.5124 48.7515 -11.1646 C 10 C -3.1237 49.7311 -10.1444 C 11 C 4.0607 49.2666 -9.4095 C 12 C 4.5797 50.5818 -9.4359 C 13 C 5.5673 50.9762 -8.5159 C 14 C 6.0362 50.0646 -7.5535 C 15 C 5.5003 48.7654 -7.4972 C 16 C 4.5193 48.3581 -8.4238 C 17 C 1.7819 49.0369 -10.2517 C 18 C 1.0171 49.5814 -9.1074 C 19 Cl 3.8926 46.7861 -8.3067 Cl 20 H 1.8020 46.6434 -13.5538 H 21 H 3.4261 47.3020 -13.8248 H 22 H 2.0043 48.2527 -14.2872 H 23 H -2.7604 49.0828 -12.1764 H 24 H -2.9401 47.7590 -11.0098 H 25 H -2.9193 49.3889 -9.1276 H 26 H -4.2056 49.7911 -10.2831 H 27 H -2.6973 50.7275 -10.2744 H 28 H 4.2447 51.2568 -10.1296 H 29 H 5.9485 51.9234 -8.5522 H 30 H 6.7471 50.3548 -6.8793 H 31 H 5.8287 48.1210 -6.7755 H 32 H 0.3887 48.7968 -8.6838 H 33 H 0.3903 50.4019 -9.4507 H 34 H 1.6721 49.9559 -8.3214 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 15 16 2 19 16 19 1 20 17 18 1 21 5 20 1 22 5 21 1 23 5 22 1 24 9 23 1 25 9 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 12 28 1 30 13 29 1 31 14 30 1 32 15 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @PROPERTY_DATA Total_Score | 5.3484 Crash | -0.4388 Polar | 1.1174 FragIndex | 1 FragRMSD | 0.123 @MOLECULE BindingDB_14798 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 2.2733 48.2369 -12.1615 C 2 C 1.1767 48.6354 -11.4000 C 3 N 3.3722 48.4889 -11.4437 N 4 N 3.0863 49.0087 -10.2860 N 5 C 2.3181 47.6190 -13.4994 C 6 C -0.1695 48.6272 -11.8476 C 7 O -0.4348 48.7173 -13.1737 O 8 O -1.2067 48.5790 -10.9730 O 9 C -2.6179 48.6387 -11.2233 C 10 C -3.2767 49.6501 -10.2619 C 11 C 4.1156 49.3961 -9.4304 C 12 C 3.9532 50.3858 -8.4307 C 13 C 5.0168 50.7859 -7.6070 C 14 C 6.2937 50.2392 -7.7926 C 15 C 6.5344 49.2885 -8.8107 C 16 C 5.4251 48.8635 -9.5873 C 17 C 1.7255 49.0887 -10.1873 C 18 C 0.9626 49.6138 -9.0298 C 19 N 7.7992 48.8340 -9.0537 N 20 O 8.0606 48.0956 -9.9674 O 21 O 8.8270 49.2031 -8.3374 O 22 H 1.7258 46.7020 -13.4992 H 23 H 3.3455 47.3704 -13.7749 H 24 H 1.9192 48.3086 -14.2439 H 25 H -2.8378 48.9293 -12.2552 H 26 H -3.0362 47.6450 -11.0453 H 27 H -3.1033 49.3515 -9.2249 H 28 H -4.3533 49.6894 -10.4400 H 29 H -2.8591 50.6479 -10.4197 H 30 H 3.0616 50.8534 -8.2923 H 31 H 4.8655 51.4933 -6.8845 H 32 H 7.0539 50.5712 -7.1957 H 33 H 5.5835 48.1545 -10.3056 H 34 H -0.0634 49.2624 -8.9990 H 35 H 0.9580 50.7075 -9.0647 H 36 H 1.4283 49.2785 -8.1016 H @BOND 1 1 2 1 2 1 3 2 3 1 5 1 4 2 6 1 5 2 17 2 6 3 4 1 7 4 11 1 8 4 17 1 9 6 7 2 10 6 8 1 11 8 9 1 12 9 10 1 13 11 12 2 14 11 16 1 15 12 13 1 16 13 14 2 17 14 15 1 18 15 16 2 19 15 19 am 20 17 18 1 21 19 20 2 22 19 21 1 23 5 22 1 24 5 23 1 25 5 24 1 26 9 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 10 29 1 31 12 30 1 32 13 31 1 33 14 32 1 34 16 33 1 35 18 34 1 36 18 35 1 37 18 36 1 @PROPERTY_DATA Total_Score | 4.3248 Crash | -0.6889 Polar | 1.1180 FragIndex | 1 FragRMSD | 0.692