@MOLECULE BindingDB_15246 49 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3172 11.0945 -19.8949 C 2 O -3.8374 11.8168 -20.7525 O 3 N -3.6158 10.1338 -19.3072 N 4 N -5.5852 11.3607 -19.6129 N 5 C -2.3177 9.7080 -19.4486 C 6 C -1.3294 10.3100 -20.2631 C 7 C -1.9597 8.5626 -18.6935 C 8 C -0.0157 9.8017 -20.3087 C 9 C -0.6399 8.0617 -18.7247 C 10 C 0.3269 8.6767 -19.5375 C 11 Cl 1.1550 10.5571 -21.2666 Cl 12 N -6.0914 9.6940 -17.9495 N 13 N -8.5948 10.6927 -17.7048 N 14 C -6.4304 10.7622 -18.7245 C 15 C -8.2368 9.6303 -16.9360 C 16 C -7.7420 11.2678 -18.5897 C 17 C -6.9313 9.1069 -17.0597 C 18 O -6.5075 8.0274 -16.3226 O 19 C -6.4533 7.6482 -13.9010 C 20 C -5.7771 8.3470 -15.1136 C 21 C -4.2783 8.0044 -15.2782 C 22 N -6.2008 6.2057 -13.5735 N 23 C -6.5762 5.2380 -14.6413 C 24 C -4.8812 5.8889 -12.9639 C 25 O -2.8781 7.9560 -17.8720 O 26 C -3.7323 7.0137 -18.5532 C 27 H -4.1198 9.6336 -18.6492 H 28 H -5.9731 12.0980 -20.1109 H 29 H -1.5406 11.1376 -20.8207 H 30 H -0.3823 7.2529 -18.1549 H 31 H 1.2788 8.2998 -19.5634 H 32 H -8.9048 9.2333 -16.2732 H 33 H -8.0573 12.0639 -19.1447 H 34 H -6.2533 8.2494 -13.0095 H 35 H -7.5275 7.7436 -14.0740 H 36 H -5.8024 9.4218 -14.8891 H 37 H -4.1408 6.9901 -15.6504 H 38 H -3.7490 8.1070 -14.3252 H 39 H -3.8284 8.6983 -15.9929 H 40 H -6.8754 6.0196 -12.8320 H 41 H -7.5743 5.4599 -15.0287 H 42 H -6.6055 4.2246 -14.2274 H 43 H -5.8705 5.2447 -15.4723 H 44 H -4.1015 5.7861 -13.7190 H 45 H -4.9594 4.9435 -12.4267 H 46 H -4.5793 6.6550 -12.2483 H 47 H -4.3032 7.4971 -19.3515 H 48 H -4.4434 6.6064 -17.8277 H 49 H -3.1452 6.1877 -18.9616 H @BOND 1 1 2 2 2 1 3 am 3 1 4 am 4 3 5 1 5 4 14 1 6 5 6 2 7 5 7 1 8 6 8 1 9 7 9 2 10 7 25 1 11 8 10 2 12 8 11 1 13 9 10 1 14 12 14 1 15 12 17 2 16 13 15 2 17 13 16 1 18 14 16 2 19 15 17 1 20 17 18 1 21 18 20 1 22 19 20 1 23 19 22 1 24 20 21 1 25 22 23 1 26 22 24 1 27 25 26 1 28 3 27 1 29 4 28 1 30 6 29 1 31 9 30 1 32 10 31 1 33 15 32 1 34 16 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1 45 24 44 1 46 24 45 1 47 24 46 1 48 26 47 1 49 26 48 1 50 26 49 1 @PROPERTY_DATA Total_Score | 8.3661 Crash | -1.5399 Polar | 3.9182 FragIndex | 1 FragRMSD | 0.643 @MOLECULE BindingDB_15247 41 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3560 11.1101 -19.4511 C 2 O -3.7400 11.9230 -20.1283 O 3 N -3.7525 10.0381 -18.9349 N 4 N -5.6141 11.4559 -19.2625 N 5 C -2.4465 9.6246 -19.0768 C 6 C -1.6414 9.9609 -20.2001 C 7 C -1.8836 8.8144 -18.0501 C 8 C -0.2950 9.5737 -20.2842 C 9 C -0.5295 8.3985 -18.1742 C 10 C 0.2614 8.7814 -19.2701 C 11 Cl 0.6621 10.0651 -21.5949 Cl 12 N -6.5560 9.6131 -18.0241 N 13 N -8.7771 11.0990 -17.5519 N 14 C -6.6011 10.8774 -18.5221 C 15 C -8.7151 9.8442 -17.0492 C 16 C -7.7667 11.6379 -18.2809 C 17 C -7.5687 9.0602 -17.2905 C 18 O -7.5799 7.7788 -16.8097 O 19 O -2.6850 8.4913 -16.9548 O 20 C -2.0926 7.8932 -15.7708 C 21 C -5.5025 7.7876 -15.4371 C 22 C -6.3341 7.1108 -16.5562 C 23 C -3.0625 7.6596 -14.5782 C 24 C -4.3496 6.8666 -14.9436 C 25 H -4.2868 9.5170 -18.3212 H 26 H -5.8634 12.2922 -19.6892 H 27 H -2.0272 10.4964 -20.9751 H 28 H -0.0800 7.8284 -17.4544 H 29 H 1.2377 8.4826 -19.3215 H 30 H -9.5029 9.4754 -16.5111 H 31 H -7.8585 12.5879 -18.6386 H 32 H -1.6796 6.9118 -16.0400 H 33 H -1.2809 8.5402 -15.4167 H 34 H -5.1006 8.7274 -15.8221 H 35 H -6.1489 8.0384 -14.5935 H 36 H -6.5876 6.0975 -16.2367 H 37 H -5.7386 7.0433 -17.4749 H 38 H -2.5159 7.0767 -13.8270 H 39 H -3.3269 8.6150 -14.1182 H 40 H -4.6986 6.3248 -14.0552 H 41 H -4.0991 6.1095 -15.6925 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 12 14 1 15 12 17 2 16 13 15 2 17 13 16 1 18 14 16 2 19 15 17 1 20 17 18 1 21 18 22 1 22 19 20 1 23 20 23 1 24 21 22 1 25 21 24 1 26 23 24 1 27 3 25 1 28 4 26 1 29 6 27 1 30 9 28 1 31 10 29 1 32 15 30 1 33 16 31 1 34 20 32 1 35 20 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 @PROPERTY_DATA Total_Score | 4.4936 Crash | -2.9152 Polar | 2.0561 FragIndex | 1 FragRMSD | 0.881 @MOLECULE BindingDB_15248 42 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.4611 11.1453 -19.4921 C 2 O -3.9048 11.9997 -20.1656 O 3 N -3.7929 10.0926 -19.0197 N 4 N -5.7198 11.4441 -19.2125 N 5 C -2.4749 9.7336 -19.2143 C 6 C -1.7151 10.1310 -20.3541 C 7 C -1.8469 8.9220 -18.2248 C 8 C -0.3567 9.8008 -20.4866 C 9 C -0.4846 8.5581 -18.4076 C 10 C 0.2581 8.9977 -19.5148 C 11 Cl 0.5254 10.3694 -21.8182 Cl 12 N -6.5243 9.5157 -18.0169 N 13 N -8.8002 10.8541 -17.4097 N 14 C -6.6505 10.7952 -18.4615 C 15 C -8.6572 9.5898 -16.9462 C 16 C -7.8464 11.4742 -18.1557 C 17 C -7.4753 8.8796 -17.2634 C 18 O -7.3884 7.5662 -16.8732 O 19 O -2.5925 8.5445 -17.1045 O 20 C -1.9233 7.9462 -15.9628 C 21 C -5.2750 7.6762 -15.5462 C 22 C -6.0967 6.9775 -16.6605 C 23 C -2.8167 7.6362 -14.7345 C 24 C -4.0794 6.8008 -15.0722 C 25 C -9.6181 9.0734 -16.2429 C 26 N -10.4431 8.5669 -15.6136 N 27 H -4.2768 9.5320 -18.3925 H 28 H -6.0114 12.2911 -19.5848 H 29 H -2.1406 10.6765 -21.1011 H 30 H 0.0074 7.9792 -17.7275 H 31 H 1.2410 8.7398 -19.6014 H 32 H -8.0102 12.4211 -18.4904 H 33 H -1.4867 6.9961 -16.2875 H 34 H -1.1399 8.6253 -15.6169 H 35 H -4.9240 8.6384 -15.9295 H 36 H -5.9195 7.8922 -14.6862 H 37 H -6.2871 5.9467 -16.3508 H 38 H -5.5137 6.9668 -17.5892 H 39 H -2.2145 7.0500 -14.0262 H 40 H -3.1134 8.5630 -14.2308 H 41 H -4.3943 6.2469 -14.1781 H 42 H -3.8166 6.0534 -15.8268 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 12 14 1 15 12 17 2 16 13 15 2 17 13 16 1 18 14 16 2 19 15 17 1 20 15 25 1 21 17 18 1 22 18 22 1 23 19 20 1 24 20 23 1 25 21 22 1 26 21 24 1 27 23 24 1 28 25 26 3 29 3 27 1 30 4 28 1 31 6 29 1 32 9 30 1 33 10 31 1 34 16 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 @PROPERTY_DATA Total_Score | 4.4297 Crash | -3.3352 Polar | 2.2544 FragIndex | 1 FragRMSD | 0.907 @MOLECULE BindingDB_15249 39 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3623 10.9906 -19.8370 C 2 O -3.8305 11.5907 -20.7607 O 3 N -3.7141 10.0569 -19.1403 N 4 N -5.6385 11.3082 -19.6626 N 5 C -2.4098 9.6397 -19.2548 C 6 C -1.3700 10.4562 -19.7702 C 7 C -2.0867 8.3255 -18.8265 C 8 C -0.0796 9.9435 -19.9826 C 9 C -0.7740 7.8316 -19.0032 C 10 C 0.2215 8.6302 -19.5886 C 11 Cl 1.0912 10.8891 -20.7615 Cl 12 N -6.2307 10.1266 -17.6453 N 13 N -8.7678 10.9915 -17.8912 N 14 C -6.5396 10.8860 -18.7301 C 15 C -8.4506 10.2270 -16.8180 C 16 C -7.8696 11.3364 -18.8396 C 17 C -7.1179 9.7726 -16.6715 C 18 O -6.7403 9.0599 -15.5513 O 19 O -3.0762 7.4926 -18.3555 O 20 C -2.9031 7.0225 -17.0026 C 21 C -5.4674 8.3754 -15.5498 C 22 C -9.3955 9.9846 -15.9671 C 23 N -10.2472 9.7780 -15.2227 N 24 C -4.1785 6.2996 -16.5047 C 25 C -5.4692 7.1586 -16.5144 C 26 H -4.2580 9.5472 -18.5240 H 27 H -5.9905 11.9592 -20.2944 H 28 H -1.5365 11.4339 -19.9998 H 29 H -0.5387 6.8762 -18.7294 H 30 H 1.1628 8.2510 -19.7248 H 31 H -8.1676 11.9301 -19.6117 H 32 H -2.0820 6.3032 -16.9693 H 33 H -2.6663 7.8475 -16.3258 H 34 H -4.6574 9.0686 -15.7910 H 35 H -5.2918 8.0169 -14.5334 H 36 H -4.3539 5.4294 -17.1469 H 37 H -4.0031 5.9239 -15.4926 H 38 H -6.3053 6.5154 -16.2312 H 39 H -5.6509 7.4993 -17.5360 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 12 14 1 15 12 17 2 16 13 15 2 17 13 16 1 18 14 16 2 19 15 17 1 20 15 22 1 21 17 18 1 22 18 21 1 23 19 20 1 24 20 24 1 25 21 25 1 26 22 23 3 27 24 25 1 28 3 26 1 29 4 27 1 30 6 28 1 31 9 29 1 32 10 30 1 33 16 31 1 34 20 32 1 35 20 33 1 36 21 34 1 37 21 35 1 38 24 36 1 39 24 37 1 40 25 38 1 41 25 39 1 @PROPERTY_DATA Total_Score | 5.4726 Crash | -1.3899 Polar | 1.9677 FragIndex | 1 FragRMSD | 0.598 @MOLECULE BindingDB_15250 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.4953 10.9939 -19.7942 C 2 O -3.9841 11.4917 -20.8030 O 3 N -3.8351 10.1235 -19.0342 N 4 N -5.7524 11.3474 -19.6345 N 5 C -2.5264 9.6910 -19.1007 C 6 C -1.4978 10.3462 -19.8388 C 7 C -2.1800 8.5385 -18.3468 C 8 C -0.1830 9.8526 -19.8657 C 9 C -0.8309 8.1076 -18.3081 C 10 C 0.1548 8.7399 -19.0804 C 11 Cl 0.9939 10.5967 -20.8310 Cl 12 N -6.3629 10.4886 -17.4271 N 13 N -8.9665 11.1230 -18.0112 N 14 C -6.6660 11.0010 -18.6623 C 15 C -8.6735 10.6039 -16.7948 C 16 C -8.0109 11.3305 -18.9503 C 17 C -7.3291 10.2769 -16.4734 C 18 O -7.0510 9.8888 -15.1731 O 19 O -3.1595 7.8330 -17.6671 O 20 C -3.2711 6.4470 -18.0720 C 21 C -5.8917 9.0827 -14.9048 C 22 C -9.6582 10.4952 -15.9424 C 23 N -10.5500 10.4031 -15.2220 N 24 C -6.0248 7.6651 -15.4864 C 25 C -4.5583 5.7481 -17.5541 C 26 C -4.6668 5.5323 -16.0165 C 27 C -4.7729 6.8092 -15.1498 C 28 H -4.3695 9.7058 -18.3339 H 29 H -6.1106 11.9509 -20.3202 H 30 H -1.6952 11.1989 -20.3612 H 31 H -0.5643 7.2999 -17.7419 H 32 H 1.1126 8.3889 -19.0572 H 33 H -8.2936 11.7304 -19.8594 H 34 H -3.3087 6.3862 -19.1693 H 35 H -2.3980 5.8807 -17.7177 H 36 H -4.9807 9.5641 -15.2886 H 37 H -5.8056 9.0014 -13.8132 H 38 H -6.9303 7.1810 -15.0947 H 39 H -6.1427 7.7808 -16.5643 H 40 H -5.4211 6.2947 -17.9423 H 41 H -4.5893 4.7475 -17.9950 H 42 H -5.5647 4.9371 -15.8225 H 43 H -3.8014 4.9589 -15.6646 H 44 H -3.8625 7.4007 -15.2709 H 45 H -4.8342 6.5251 -14.0919 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 12 14 1 15 12 17 2 16 13 15 2 17 13 16 1 18 14 16 2 19 15 17 1 20 15 22 1 21 17 18 1 22 18 21 1 23 19 20 1 24 20 25 1 25 21 24 1 26 22 23 3 27 24 27 1 28 25 26 1 29 26 27 1 30 3 28 1 31 4 29 1 32 6 30 1 33 9 31 1 34 10 32 1 35 16 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 24 38 1 41 24 39 1 42 25 40 1 43 25 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 @PROPERTY_DATA Total_Score | 3.5789 Crash | -5.1815 Polar | 1.4627 FragIndex | 1 FragRMSD | 1.096 @MOLECULE BindingDB_15251 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.4947 11.0702 -19.5518 C 2 O -3.9585 11.9135 -20.2557 O 3 N -3.8158 10.0373 -19.0491 N 4 N -5.7533 11.3678 -19.2791 N 5 C -2.4924 9.6788 -19.2232 C 6 C -1.6999 10.1217 -20.3175 C 7 C -1.8939 8.8119 -18.2629 C 8 C -0.3431 9.7727 -20.4466 C 9 C -0.5420 8.4070 -18.4509 C 10 C 0.2331 8.8990 -19.5105 C 11 Cl 0.5674 10.4130 -21.7277 Cl 12 N -6.5645 9.4398 -18.0889 N 13 N -8.7402 10.8601 -17.3215 N 14 C -6.6615 10.7369 -18.4928 C 15 C -8.6272 9.5739 -16.9047 C 16 C -7.8050 11.4620 -18.0997 C 17 C -7.4986 8.8222 -17.3079 C 18 O -7.4176 7.5020 -16.9415 O 19 O -2.6556 8.4214 -17.1672 O 20 C -1.9880 7.9460 -15.9722 C 21 C -5.3655 7.6594 -15.5165 C 22 C -6.1311 6.9365 -16.6492 C 23 C -2.8929 7.7258 -14.7295 C 24 C -4.1420 6.8482 -14.9988 C 25 C -9.5779 9.0667 -16.1781 C 26 N -10.4205 8.5928 -15.5509 N 27 O 1.5303 8.5245 -19.6158 O 28 H -4.3094 9.4853 -18.4248 H 29 H -6.0712 12.1934 -19.6762 H 30 H -2.1036 10.6986 -21.0536 H 31 H -0.0854 7.7692 -17.7978 H 32 H -7.9396 12.4327 -18.3886 H 33 H -1.5097 6.9884 -16.1929 H 34 H -1.2189 8.6681 -15.6845 H 35 H -5.0482 8.6349 -15.8930 H 36 H -6.0511 7.8430 -14.6831 H 37 H -6.3181 5.9039 -16.3441 H 38 H -5.5209 6.9087 -17.5553 H 39 H -2.2833 7.2313 -13.9671 H 40 H -3.1984 8.6873 -14.3081 H 41 H -4.4327 6.3537 -14.0645 H 42 H -3.8701 6.0523 -15.7019 H 43 H 2.0059 9.0992 -18.9731 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 3 28 1 31 4 29 1 32 6 30 1 33 9 31 1 34 16 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 27 43 1 @PROPERTY_DATA Total_Score | 4.8870 Crash | -2.9382 Polar | 2.3377 FragIndex | 1 FragRMSD | 0.882 @MOLECULE BindingDB_15252 53 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3958 11.0318 -19.7668 C 2 O -3.9051 11.5310 -20.7784 O 3 N -3.7069 10.1743 -19.0042 N 4 N -5.6653 11.3525 -19.5936 N 5 C -2.3953 9.7626 -19.1301 C 6 C -1.4076 10.5012 -19.8372 C 7 C -1.9904 8.5775 -18.4506 C 8 C -0.0792 10.0663 -19.9589 C 9 C -0.6168 8.1806 -18.5260 C 10 C 0.3326 8.8932 -19.2984 C 11 Cl 1.0131 10.9903 -20.8920 Cl 12 N -6.3283 10.3704 -17.4716 N 13 N -8.8796 11.1000 -17.9975 N 14 C -6.5886 10.9885 -18.6561 C 15 C -8.6150 10.4982 -16.8169 C 16 C -7.9154 11.3510 -18.9192 C 17 C -7.2866 10.1012 -16.5344 C 18 O -7.0301 9.5581 -15.2966 O 19 O -2.9623 7.8856 -17.7325 O 20 C -2.6219 6.6133 -17.1339 C 21 C -5.6394 7.5810 -15.8444 C 22 C -5.7930 8.8842 -15.0234 C 23 C -3.8052 5.8760 -16.4636 C 24 C -4.4841 6.6847 -15.3245 C 25 C -9.5987 10.3604 -15.9818 C 26 N -10.4761 10.2520 -15.2461 N 27 O 1.6539 8.5298 -19.2715 O 28 C 1.9369 7.1355 -19.4369 C 29 C 2.8129 6.6487 -18.2558 C 30 C 2.2890 7.1211 -16.8715 C 31 O 2.7570 8.4328 -16.5872 O 32 H -4.2298 9.7462 -18.2935 H 33 H -6.0128 11.9542 -20.2737 H 34 H -1.6261 11.4224 -20.2133 H 35 H -0.2668 7.3184 -18.0407 H 36 H -8.1911 11.8332 -19.7897 H 37 H -2.2297 5.9572 -17.9215 H 38 H -1.8419 6.7545 -16.3791 H 39 H -6.5761 7.0191 -15.8028 H 40 H -5.4694 7.8582 -16.8898 H 41 H -4.9440 9.5484 -15.2044 H 42 H -5.8008 8.6342 -13.9610 H 43 H -4.5439 5.5913 -17.2144 H 44 H -3.4118 4.9532 -16.0317 H 45 H -3.7209 7.2870 -14.8111 H 46 H -4.8900 5.9932 -14.5841 H 47 H 1.0456 6.5047 -19.4990 H 48 H 2.5044 7.0156 -20.3680 H 49 H 2.8075 5.5508 -18.2663 H 50 H 3.8410 6.9829 -18.4043 H 51 H 1.1679 7.1400 -16.8691 H 52 H 2.6675 6.4523 -16.0899 H 53 H 3.6977 8.3152 -16.2799 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 3 32 1 35 4 33 1 36 6 34 1 37 9 35 1 38 16 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 30 51 1 54 30 52 1 55 31 53 1 @PROPERTY_DATA Total_Score | 6.8036 Crash | -2.7882 Polar | 3.9199 FragIndex | 1 FragRMSD | 0.858 @MOLECULE BindingDB_15253 55 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3974 10.9935 -19.6188 C 2 O -3.9738 11.7363 -20.4900 O 3 N -3.6332 10.0493 -19.0570 N 4 N -5.6690 11.2845 -19.3742 N 5 C -2.3247 9.6617 -19.3572 C 6 C -1.4765 10.3041 -20.2997 C 7 C -1.7883 8.5121 -18.7083 C 8 C -0.1995 9.8103 -20.6438 C 9 C -0.5160 8.0106 -19.0701 C 10 C 0.3100 8.6511 -20.0058 C 11 Cl 0.5989 10.6053 -21.9070 Cl 12 N -6.4450 10.0072 -17.4433 N 13 N -8.8975 11.1034 -17.8097 N 14 C -6.6193 10.8460 -18.5021 C 15 C -8.7142 10.2769 -16.7572 C 16 C -7.9046 11.4026 -18.6783 C 17 C -7.4451 9.6888 -16.5618 C 18 O -7.2652 8.8900 -15.4600 O 19 O -2.5206 7.7717 -17.8119 O 20 C -2.0754 7.9165 -16.4449 C 21 C -5.0542 7.8818 -15.3752 C 22 C -6.5574 7.6599 -15.6458 C 23 C -2.6954 6.8370 -15.5260 C 24 C -4.2194 6.6177 -15.6846 C 25 C -9.7294 10.0682 -15.9741 C 26 N -10.6328 9.8821 -15.2913 N 27 O 1.4464 7.9350 -20.3152 O 28 C 2.6998 8.4180 -20.8467 C 29 C 3.5090 9.3852 -19.9306 C 30 C 3.4599 10.8824 -20.3150 C 31 N 3.9482 11.1538 -21.6737 N 32 H -4.0733 9.5232 -18.3696 H 33 H -6.0108 11.9904 -19.9518 H 34 H -1.7907 11.1317 -20.8050 H 35 H -0.1914 7.1354 -18.6404 H 36 H -8.1091 12.0453 -19.4461 H 37 H -0.9877 7.8177 -16.3599 H 38 H -2.3412 8.9077 -16.0793 H 39 H -4.7062 8.6981 -16.0031 H 40 H -4.9108 8.1714 -14.3308 H 41 H -6.9508 6.9492 -14.9190 H 42 H -6.7262 7.2422 -16.6443 H 43 H -2.1992 5.8855 -15.7325 H 44 H -2.4893 7.1034 -14.4862 H 45 H -4.5309 5.8119 -15.0128 H 46 H -4.4259 6.2858 -16.7076 H 47 H 3.3006 7.5139 -20.9616 H 48 H 2.5773 8.8107 -21.8557 H 49 H 3.1518 9.2793 -18.9047 H 50 H 4.5621 9.0850 -19.9375 H 51 H 2.4449 11.2655 -20.2224 H 52 H 4.0928 11.4476 -19.6286 H 53 H 4.9147 10.8402 -21.7716 H 54 H 3.8988 12.1573 -21.8449 H 55 H 3.3621 10.6725 -22.3561 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 3 32 1 35 4 33 1 36 6 34 1 37 9 35 1 38 16 36 1 39 20 37 1 40 20 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 53 30 51 1 54 30 52 1 55 31 53 1 56 31 54 1 57 31 55 1 @PROPERTY_DATA Total_Score | 6.9587 Crash | -2.2184 Polar | 3.2069 FragIndex | 1 FragRMSD | 0.697 @MOLECULE BindingDB_15259 58 60 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.4387 10.9312 -19.6086 C 2 O -3.9900 11.6061 -20.5183 O 3 N -3.7047 10.0187 -18.9686 N 4 N -5.6901 11.2629 -19.3308 N 5 C -2.3890 9.6350 -19.1691 C 6 C -1.4268 10.4224 -19.8518 C 7 C -1.9805 8.3739 -18.6681 C 8 C -0.1200 9.9581 -20.1190 C 9 C -0.6589 7.9298 -18.9172 C 10 C 0.2913 8.7044 -19.6052 C 11 Cl 0.8469 10.9501 -21.1111 Cl 12 N -6.5052 9.5961 -17.7699 N 13 N -8.7088 11.1301 -17.3791 N 14 C -6.5891 10.7900 -18.4261 C 15 C -8.6110 9.9509 -16.7150 C 16 C -7.7404 11.5775 -18.2076 C 17 C -7.4677 9.1567 -16.9059 C 18 O -7.4019 7.9288 -16.3384 O 19 O -2.9121 7.5341 -18.0986 O 20 C -2.6006 6.8222 -16.8792 C 21 C -5.2951 7.2428 -15.2685 C 22 C -6.7057 7.8645 -15.0665 C 23 C -2.7516 7.6807 -15.5983 C 24 C -4.1597 8.2918 -15.3661 C 25 C -9.5982 9.5714 -15.9720 C 26 N -10.4703 9.2454 -15.2995 N 27 O 1.5002 8.0656 -19.7761 O 28 C 2.7990 8.6900 -19.7423 C 29 C 3.5063 8.5638 -21.1237 C 30 C 3.2855 7.2368 -21.9317 C 31 C 3.5639 5.9442 -21.1056 C 32 C 1.9089 7.1817 -22.6709 C 33 H -4.1778 9.5211 -18.2862 H 34 H -6.0291 12.0123 -19.8556 H 35 H -1.6718 11.3546 -20.1777 H 36 H -0.3846 6.9921 -18.6391 H 37 H -7.8842 12.4740 -18.6833 H 38 H -3.2693 5.9581 -16.8152 H 39 H -1.6005 6.3918 -16.8941 H 40 H -5.0693 6.5539 -14.4368 H 41 H -5.3311 6.6488 -16.1957 H 42 H -6.6616 8.8263 -14.5485 H 43 H -7.2931 7.1944 -14.4340 H 44 H -2.4971 7.0671 -14.7352 H 45 H -2.0194 8.4854 -15.6391 H 46 H -4.3703 9.0178 -16.1501 H 47 H -4.1202 8.8307 -14.4220 H 48 H 2.7313 9.7367 -19.4277 H 49 H 3.3962 8.1775 -18.9825 H 50 H 3.1696 9.3911 -21.7475 H 51 H 4.5762 8.6957 -20.9735 H 52 H 4.0388 7.2612 -22.7314 H 53 H 4.6125 5.6548 -21.2184 H 54 H 2.9463 5.1023 -21.4338 H 55 H 3.3850 6.1063 -20.0448 H 56 H 1.1048 6.9613 -21.9717 H 57 H 1.9169 6.4006 -23.4308 H 58 H 1.7081 8.1301 -23.1828 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 30 32 1 35 3 33 1 36 4 34 1 37 6 35 1 38 9 36 1 39 16 37 1 40 20 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 24 47 1 50 28 48 1 51 28 49 1 52 29 50 1 53 29 51 1 54 30 52 1 55 31 53 1 56 31 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 @PROPERTY_DATA Total_Score | 6.5205 Crash | -1.2498 Polar | 2.0686 FragIndex | 1 FragRMSD | 0.637 @MOLECULE BindingDB_15260 61 63 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.4324 10.9499 -19.6611 C 2 O -3.9364 11.7470 -20.4403 O 3 N -3.7355 9.9322 -19.1461 N 4 N -5.6914 11.2737 -19.4128 N 5 C -2.3997 9.5928 -19.3363 C 6 C -1.5817 10.1230 -20.3727 C 7 C -1.7920 8.6904 -18.4197 C 8 C -0.1950 9.8961 -20.4267 C 9 C -0.3836 8.5138 -18.4526 C 10 C 0.4177 9.0963 -19.4492 C 11 Cl 0.7182 10.6554 -21.6347 Cl 12 N -6.3833 10.1037 -17.3983 N 13 N -8.9014 11.0021 -17.8377 N 14 C -6.6205 10.8372 -18.5236 C 15 C -8.6633 10.2658 -16.7277 C 16 C -7.9339 11.3060 -18.7305 C 17 C -7.3537 9.7949 -16.4816 C 18 O -7.1497 9.0905 -15.3169 O 19 O -2.5898 8.0543 -17.4844 O 20 C -2.2030 6.7362 -17.0254 C 21 C -5.2964 7.5365 -15.7555 C 22 C -5.8376 8.6965 -14.8960 C 23 C -3.2968 5.9984 -16.2150 C 24 C -4.0187 6.8865 -15.1669 C 25 C -9.6632 10.0453 -15.9298 C 26 N -10.5517 9.8544 -15.2290 N 27 O 1.7836 9.0045 -19.3691 O 28 C 2.4034 7.7719 -19.7873 C 29 C 2.7153 7.7263 -21.3095 C 30 C 1.6139 7.0526 -22.1893 C 31 C 1.9782 5.6821 -22.8505 C 32 C 3.3010 5.7395 -23.6652 C 33 C 1.9904 4.4901 -21.8525 C 34 H -4.2152 9.3902 -18.5006 H 35 H -6.0169 12.0076 -19.9633 H 36 H -1.9766 10.6976 -21.1121 H 37 H 0.0853 7.9695 -17.7301 H 38 H -8.1761 11.8820 -19.5393 H 39 H -1.9276 6.1023 -17.8749 H 40 H -1.3344 6.8350 -16.3715 H 41 H -6.0712 6.7695 -15.8451 H 42 H -5.0892 7.9139 -16.7571 H 43 H -5.1473 9.5426 -14.9108 H 44 H -5.9293 8.3594 -13.8611 H 45 H -4.0273 5.5682 -16.9058 H 46 H -2.8207 5.1606 -15.6971 H 47 H -3.3326 7.6537 -14.7960 H 48 H -4.3114 6.2693 -14.3118 H 49 H 3.3523 7.7285 -19.2480 H 50 H 1.8260 6.8909 -19.4886 H 51 H 2.8784 8.7521 -21.6528 H 52 H 3.6649 7.2063 -21.4512 H 53 H 0.7046 6.9127 -21.5982 H 54 H 1.3424 7.7470 -22.9908 H 55 H 1.1852 5.4739 -23.5766 H 56 H 3.2901 6.5926 -24.3453 H 57 H 3.4169 4.8318 -24.2610 H 58 H 4.1677 5.8325 -23.0105 H 59 H 2.8679 4.5358 -21.2045 H 60 H 2.0115 3.5425 -22.3956 H 61 H 1.0982 4.5060 -21.2221 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 29 30 1 33 30 31 1 34 31 32 1 35 31 33 1 36 3 34 1 37 4 35 1 38 6 36 1 39 9 37 1 40 16 38 1 41 20 39 1 42 20 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 28 49 1 52 28 50 1 53 29 51 1 54 29 52 1 55 30 53 1 56 30 54 1 57 31 55 1 58 32 56 1 59 32 57 1 60 32 58 1 61 33 59 1 62 33 60 1 63 33 61 1 @PROPERTY_DATA Total_Score | 7.6198 Crash | -1.9935 Polar | 2.1265 FragIndex | 1 FragRMSD | 0.787 @MOLECULE BindingDB_15261 49 51 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3575 11.1114 -19.7690 C 2 O -3.8873 11.7973 -20.6603 O 3 N -3.6162 10.2602 -19.0619 N 4 N -5.6483 11.3470 -19.5846 N 5 C -2.2886 9.8913 -19.1806 C 6 C -1.4629 10.2120 -20.2907 C 7 C -1.7285 9.1089 -18.1348 C 8 C -0.1355 9.7544 -20.3846 C 9 C -0.4055 8.6187 -18.2599 C 10 C 0.3847 8.9118 -19.3845 C 11 Cl 0.8117 10.2520 -21.6989 Cl 12 N -6.1909 10.0603 -17.6234 N 13 N -8.7811 10.7788 -17.8842 N 14 C -6.5298 10.8519 -18.6758 C 15 C -8.4331 9.9882 -16.8393 C 16 C -7.8846 11.2208 -18.7998 C 17 C -7.0809 9.6007 -16.7044 C 18 O -6.6110 8.8574 -15.6553 O 19 O -2.4562 8.9716 -16.9694 O 20 C -2.4479 7.7611 -16.1845 C 21 C -5.5509 6.6447 -15.7230 C 22 C -6.8754 7.4404 -15.7167 C 23 C -3.1961 6.5787 -16.8500 C 24 C -4.7171 6.8278 -17.0246 C 25 C -9.3582 9.6174 -16.0112 C 26 N -10.1847 9.2845 -15.2884 N 27 O 1.5824 8.2607 -19.5241 O 28 C 2.7116 8.8581 -18.8638 C 29 C 3.8304 7.8016 -18.7775 C 30 H -4.0884 9.8176 -18.3427 H 31 H -6.0348 11.9914 -20.2010 H 32 H -1.8158 10.7727 -21.0626 H 33 H 0.0122 8.0526 -17.5217 H 34 H -8.2060 11.8178 -19.5637 H 35 H -1.4328 7.4544 -15.9359 H 36 H -2.9269 8.0021 -15.2358 H 37 H -4.9771 6.9343 -14.8425 H 38 H -5.7863 5.5826 -15.6142 H 39 H -7.4265 7.1798 -14.8090 H 40 H -7.4896 7.1355 -16.5704 H 41 H -2.7498 6.3966 -17.8323 H 42 H -3.0456 5.6766 -16.2497 H 43 H -5.0972 6.1224 -17.7718 H 44 H -4.8528 7.8251 -17.4407 H 45 H 3.0801 9.7172 -19.4312 H 46 H 2.4531 9.1774 -17.8515 H 47 H 4.7577 8.2544 -18.4187 H 48 H 4.0146 7.3593 -19.7593 H 49 H 3.5413 7.0081 -18.0831 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 3 30 1 33 4 31 1 34 6 32 1 35 9 33 1 36 16 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 47 28 45 1 48 28 46 1 49 29 47 1 50 29 48 1 51 29 49 1 @PROPERTY_DATA Total_Score | 7.5446 Crash | -1.1285 Polar | 1.7893 FragIndex | 1 FragRMSD | 1.001 @MOLECULE BindingDB_15262 52 54 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.5194 11.0053 -19.7277 C 2 O -4.1014 11.7916 -20.5606 O 3 N -3.7427 10.0803 -19.1718 N 4 N -5.8190 11.1072 -19.4841 N 5 C -2.4303 9.7152 -19.3942 C 6 C -1.5588 10.2775 -20.3622 C 7 C -1.9539 8.6165 -18.6369 C 8 C -0.2662 9.7560 -20.5824 C 9 C -0.6547 8.1084 -18.8412 C 10 C 0.2041 8.6752 -19.8038 C 11 Cl 0.6529 10.3866 -21.8616 Cl 12 N -6.1636 10.0966 -17.3446 N 13 N -8.6764 9.4151 -18.0422 N 14 C -6.5799 10.3998 -18.6044 C 15 C -8.2462 9.0912 -16.7963 C 16 C -7.9046 10.0668 -18.9449 C 17 C -6.9347 9.4538 -16.4216 C 18 O -6.5145 9.3186 -15.1220 O 19 O -2.7691 8.0293 -17.7042 O 20 C -3.3773 6.7988 -18.1470 C 21 C -5.4220 7.0824 -14.8862 C 22 C -5.2692 8.6331 -14.8924 C 23 C -4.6342 6.4996 -17.2991 C 24 C -4.3779 6.3443 -15.7672 C 25 C -9.0687 8.4781 -15.9976 C 26 N -9.7925 7.9261 -15.2974 N 27 O 1.3933 8.0415 -20.0770 O 28 C 2.5978 8.4024 -19.3541 C 29 C 3.2788 9.6634 -19.9412 C 30 C 2.4336 8.4922 -17.8136 C 31 H -4.2046 9.5206 -18.5304 H 32 H -6.3044 11.7434 -20.0357 H 33 H -1.8676 11.0444 -20.9568 H 34 H -0.3467 7.2938 -18.3056 H 35 H -8.2888 10.2880 -19.8629 H 36 H -3.6977 6.8597 -19.1934 H 37 H -2.6583 5.9814 -18.0530 H 38 H -5.3141 6.7243 -13.8575 H 39 H -6.4260 6.7982 -15.2148 H 40 H -4.5028 8.9671 -15.5965 H 41 H -4.9275 8.9486 -13.9020 H 42 H -5.3507 7.3008 -17.4926 H 43 H -5.0912 5.5786 -17.6755 H 44 H -3.3776 6.6921 -15.4955 H 45 H -4.4104 5.2782 -15.5220 H 46 H 3.2889 7.5737 -19.5375 H 47 H 4.2625 9.8223 -19.4880 H 48 H 2.6657 10.5477 -19.7712 H 49 H 3.4146 9.5427 -21.0168 H 50 H 1.7903 9.3348 -17.5470 H 51 H 3.4045 8.6249 -17.3320 H 52 H 1.9852 7.5719 -17.4316 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 28 29 1 32 28 30 1 33 3 31 1 34 4 32 1 35 6 33 1 36 9 34 1 37 16 35 1 38 20 36 1 39 20 37 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 24 45 1 48 28 46 1 49 29 47 1 50 29 48 1 51 29 49 1 52 30 50 1 53 30 51 1 54 30 52 1 @PROPERTY_DATA Total_Score | 7.4249 Crash | -1.8811 Polar | 2.2253 FragIndex | 1 FragRMSD | 1.021 @MOLECULE BindingDB_15267 44 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.2968 11.0806 -19.4207 C 2 O -3.7444 11.9323 -20.0991 O 3 N -3.6523 9.9901 -18.9997 N 4 N -5.5666 11.3607 -19.1402 N 5 C -2.3778 9.5267 -19.2362 C 6 C -1.5073 10.0046 -20.2417 C 7 C -1.9339 8.4364 -18.4319 C 8 C -0.2294 9.4397 -20.4467 C 9 C -0.6781 7.8468 -18.6630 C 10 C 0.1796 8.3428 -19.6625 C 11 Cl 0.7634 10.0920 -21.6597 Cl 12 N -6.1440 9.5855 -17.6329 N 13 N -8.7252 10.3191 -17.6817 N 14 C -6.4719 10.6549 -18.4018 C 15 C -8.3801 9.2362 -16.9342 C 16 C -7.8284 11.0373 -18.4079 C 17 C -7.0239 8.8422 -16.9109 C 18 O -6.5653 7.8104 -16.1299 O 19 O -2.7505 7.9326 -17.4509 O 20 C -2.2945 8.1220 -16.0954 C 21 C -4.8403 6.0366 -15.8738 C 22 C -5.7769 6.8206 -16.8232 C 23 C -3.4894 8.1882 -15.1090 C 24 C -4.1789 6.8536 -14.7328 C 25 C -9.2984 8.6058 -16.2666 C 26 N -10.1119 8.0419 -15.6751 N 27 N 1.3745 7.7426 -19.8482 N 28 H -4.1670 9.4255 -18.4120 H 29 H -5.9145 12.1783 -19.5413 H 30 H -1.8010 10.7496 -20.8731 H 31 H -0.3823 7.0489 -18.0900 H 32 H -8.1461 11.8381 -18.9563 H 33 H -1.6296 7.3034 -15.8143 H 34 H -1.7334 9.0561 -16.0009 H 35 H -5.4159 5.2316 -15.4095 H 36 H -4.0535 5.5669 -16.4693 H 37 H -6.4543 6.1055 -17.2855 H 38 H -5.1669 7.2481 -17.6216 H 39 H -3.1206 8.6043 -14.1685 H 40 H -4.2319 8.8897 -15.4981 H 41 H -4.9545 7.0807 -13.9938 H 42 H -3.4420 6.2143 -14.2380 H 43 H 1.6329 6.9956 -19.2885 H 44 H 1.9758 8.0611 -20.5380 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 3 28 1 31 4 29 1 32 6 30 1 33 9 31 1 34 16 32 1 35 20 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 27 43 1 46 27 44 1 @PROPERTY_DATA Total_Score | 3.7782 Crash | -3.4294 Polar | 2.3348 FragIndex | 1 FragRMSD | 0.980 @MOLECULE BindingDB_15268 47 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3880 11.0802 -19.6025 C 2 O -3.8421 11.8574 -20.3787 O 3 N -3.7333 10.0469 -19.0604 N 4 N -5.6419 11.4106 -19.3498 N 5 C -2.4579 9.5625 -19.2358 C 6 C -1.5243 10.0406 -20.1891 C 7 C -2.0565 8.4950 -18.3908 C 8 C -0.2544 9.4479 -20.3612 C 9 C -0.7826 7.8999 -18.5581 C 10 C 0.1192 8.3356 -19.5537 C 11 Cl 0.8068 10.2801 -21.3935 Cl 12 N -6.2292 9.8582 -17.6312 N 13 N -8.7904 10.6730 -17.7107 N 14 C -6.5513 10.8353 -18.5168 C 15 C -8.4585 9.6824 -16.8413 C 16 C -7.8905 11.2601 -18.5450 C 17 C -7.1209 9.2463 -16.8010 C 18 O -6.6809 8.2609 -15.9569 O 19 O -2.9394 8.0079 -17.4468 O 20 C -2.4565 7.9059 -16.0842 C 21 C -5.3317 6.1719 -15.7434 C 22 C -6.1338 7.1215 -16.6579 C 23 C -3.5850 8.0728 -15.0401 C 24 C -4.4322 6.8277 -14.6573 C 25 C -9.3802 9.1515 -16.1056 C 26 N -10.2042 8.6665 -15.4601 N 27 N 1.2688 7.6172 -19.6779 N 28 C 1.7196 6.9396 -20.8494 C 29 H -4.2526 9.5514 -18.4161 H 30 H -5.9796 12.1794 -19.8423 H 31 H -1.7580 10.8173 -20.7966 H 32 H -0.5296 7.0862 -17.9870 H 33 H -8.2017 11.9940 -19.1835 H 34 H -1.9611 6.9407 -15.9426 H 35 H -1.7210 8.6879 -15.8867 H 36 H -6.0403 5.5131 -15.2331 H 37 H -4.7055 5.5318 -16.3741 H 38 H -6.9616 6.5632 -17.0939 H 39 H -5.4669 7.4170 -17.4805 H 40 H -3.1132 8.3976 -14.1115 H 41 H -4.2437 8.8785 -15.3653 H 42 H -5.0846 7.1252 -13.8295 H 43 H -3.7559 6.0598 -14.2632 H 44 H 1.6906 7.3300 -18.8279 H 45 H 1.0162 6.1331 -21.0645 H 46 H 2.7040 6.5312 -20.6462 H 47 H 1.7926 7.5781 -21.7468 H @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 5 4 14 1 6 5 6 1 7 5 7 2 8 6 8 2 9 7 9 1 10 7 19 1 11 8 10 1 12 8 11 1 13 9 10 2 14 10 27 1 15 12 14 1 16 12 17 2 17 13 15 2 18 13 16 1 19 14 16 2 20 15 17 1 21 15 25 1 22 17 18 1 23 18 22 1 24 19 20 1 25 20 23 1 26 21 22 1 27 21 24 1 28 23 24 1 29 25 26 3 30 27 28 1 31 3 29 1 32 4 30 1 33 6 31 1 34 9 32 1 35 16 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @PROPERTY_DATA Total_Score | 5.7117 Crash | -2.2465 Polar | 2.1541 FragIndex | 1 FragRMSD | 0.868 @MOLECULE BindingDB_50224893 40 42 0 0 0 SMALL NO_CHARGES @ATOM 1 C 0.0486 9.8473 -20.4507 C 2 C 0.6747 9.1816 -19.3793 C 3 C -0.0706 8.8755 -18.2301 C 4 C -1.4514 9.1618 -18.1615 C 5 C -2.1060 9.8017 -19.2458 C 6 C -1.3342 10.1179 -20.3962 C 7 N -3.4530 10.0761 -19.1219 N 8 C -4.1851 11.0316 -19.6968 C 9 N -5.4771 11.2486 -19.4765 N 10 O -3.6823 11.8526 -20.4508 O 11 C -6.3804 10.5588 -18.7358 C 12 N -6.1119 9.4010 -18.0766 N 13 C -7.0227 8.6981 -17.3462 C 14 C -8.3392 9.2045 -17.2837 C 15 N -8.6282 10.3550 -17.9411 N 16 C -7.7021 11.0437 -18.6588 C 17 C -9.2830 8.5844 -16.6358 C 18 N -10.1061 8.0264 -16.0622 N 19 O -6.7269 7.5093 -16.7160 O 20 O -2.1410 8.9118 -16.9973 O 21 C -2.1905 7.5346 -16.5656 C 22 C -5.3587 7.0832 -16.6070 C 23 C -3.1112 7.4040 -15.3304 C 24 C -4.5651 7.9010 -15.5505 C 25 Cl 0.9393 10.3472 -21.8025 Cl 26 O 1.9848 8.8257 -19.4212 O 27 H 0.4020 8.4493 -17.4305 H 28 H -1.7720 10.5419 -21.2163 H 29 H -3.9178 9.5480 -18.4594 H 30 H -5.8415 12.0322 -19.9265 H 31 H -7.9796 11.9014 -19.1406 H 32 H -2.5484 6.8887 -17.3721 H 33 H -1.1962 7.1893 -16.2752 H 34 H -5.3798 6.0397 -16.2889 H 35 H -4.8750 7.1244 -17.5845 H 36 H -3.1329 6.3584 -15.0153 H 37 H -2.6692 7.9831 -14.5140 H 38 H -4.5436 8.9557 -15.8370 H 39 H -5.0961 7.8371 -14.5969 H 40 H 2.4812 9.6779 -19.3347 H @BOND 1 1 2 2 2 1 6 1 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 2 7 4 5 1 8 4 20 1 9 5 6 2 10 5 7 1 11 7 8 1 12 8 9 1 13 8 10 2 14 9 11 1 15 11 12 2 16 11 16 1 17 12 13 1 18 13 14 2 19 13 19 1 20 14 15 1 21 14 17 1 22 15 16 2 23 17 18 3 24 19 22 1 25 20 21 1 26 21 23 1 27 22 24 1 28 23 24 1 29 3 27 1 30 6 28 1 31 7 29 1 32 9 30 1 33 16 31 1 34 21 32 1 35 21 33 1 36 22 34 1 37 22 35 1 38 23 36 1 39 23 37 1 40 24 38 1 41 24 39 1 42 26 40 1 @PROPERTY_DATA Total_Score | 7.1481 Crash | -0.7168 Polar | 2.0221 FragIndex | 1 FragRMSD | 0.888