@MOLECULE BindingDB_26442 40 41 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.2991 3.8493 20.0177 C 2 C -24.9610 5.1178 20.3599 C 3 O -26.0877 5.5057 19.7195 O 4 O -24.2628 6.0423 21.0565 O 5 C -25.2871 2.7102 19.6516 C 6 C -26.4651 2.5420 20.6460 C 7 C -27.3445 1.3859 20.3816 C 8 O -28.4099 1.1887 21.1745 O 9 O -27.1866 0.5796 19.3020 O 10 N -23.4237 4.1018 18.9186 N 11 S -21.8067 4.5228 19.1223 S 12 O -21.6545 5.5770 20.3112 O 13 O -21.3724 5.3431 17.8342 O 14 C -20.7570 3.1536 19.3978 C 15 C -19.0177 1.6132 18.6210 C 16 C -18.1233 1.1628 17.6399 C 17 C -17.3689 0.0662 17.8664 C 18 C -17.4279 -0.6162 19.0555 C 19 C -18.2622 -0.2222 20.0315 C 20 C -19.0885 0.9050 19.8502 C 21 C -19.9991 1.3294 20.8357 C 22 C -20.8247 2.4430 20.6113 C 23 C -19.8465 2.7327 18.3959 C 24 O -16.6627 -1.7182 19.1647 O 25 C -15.7480 -1.7199 20.2770 C 26 H -23.7216 3.5094 20.8818 H 27 H -25.6920 2.8869 18.6487 H 28 H -24.7169 1.7731 19.6236 H 29 H -26.0753 2.4277 21.6596 H 30 H -27.0884 3.4408 20.6170 H 31 H -23.8261 4.2737 18.0524 H 32 H -18.0390 1.6455 16.7722 H 33 H -16.7413 -0.2378 17.1493 H 34 H -18.2958 -0.7260 20.8784 H 35 H -20.0771 0.8270 21.7219 H 36 H -21.4816 2.7330 21.3382 H 37 H -19.8045 3.2366 17.5068 H 38 H -15.2264 -0.7655 20.3996 H 39 H -15.0121 -2.4947 20.1020 H 40 H -16.2960 -1.9641 21.1993 H @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 2 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 2 12 11 13 2 13 11 14 1 14 14 22 2 15 14 23 1 16 15 16 1 17 15 20 1 18 15 23 2 19 16 17 2 20 17 18 1 21 18 19 2 22 18 24 1 23 19 20 1 24 20 21 2 25 21 22 1 26 24 25 1 27 1 26 1 28 5 27 1 29 5 28 1 30 6 29 1 31 6 30 1 32 10 31 1 33 16 32 1 34 17 33 1 35 19 34 1 36 21 35 1 37 22 36 1 38 23 37 1 39 25 38 1 40 25 39 1 41 25 40 1 @PROPERTY_DATA Total_Score | 8.3513 Crash | -0.5876 Polar | 5.4308 FragIndex | 1 FragRMSD | 0.157 @MOLECULE BindingDB_26443 46 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.3487 3.9039 20.0145 C 2 C -24.9450 5.1898 20.4281 C 3 O -26.1914 5.5643 20.0306 O 4 O -24.1990 6.0680 21.1313 O 5 C -25.3815 2.8099 19.5981 C 6 C -26.4991 2.5740 20.6502 C 7 C -27.3391 1.3749 20.4202 C 8 O -27.2269 0.5852 19.3280 O 9 O -28.4391 1.1995 21.1983 O 10 N -23.4627 4.1576 18.9178 N 11 S -21.8331 4.5036 19.1317 S 12 O -21.6419 5.5767 20.3003 O 13 O -21.3916 5.3097 17.8239 O 14 C -20.8154 3.1183 19.3825 C 15 C -19.0838 1.5820 18.5992 C 16 C -18.2129 1.1176 17.6129 C 17 C -17.3642 0.0792 17.8700 C 18 C -17.2932 -0.4839 19.1259 C 19 C -18.1778 -0.1154 20.0813 C 20 C -19.0871 0.9210 19.8605 C 21 C -19.9957 1.3456 20.8532 C 22 C -20.8637 2.4308 20.6132 C 23 C -19.9505 2.6694 18.3599 C 24 C -15.0308 -0.9229 19.6683 C 25 O -16.3833 -1.4035 19.4706 O 26 C -14.0820 -2.1320 19.8987 C 27 C -12.6080 -1.7173 20.0601 C 28 H -23.7641 3.4920 20.8524 H 29 H -25.8451 3.0923 18.6429 H 30 H -24.8358 1.8674 19.4468 H 31 H -26.0479 2.4725 21.6432 H 32 H -27.1672 3.4399 20.6632 H 33 H -23.8504 4.3390 18.0409 H 34 H -18.2100 1.5018 16.6960 H 35 H -16.7947 -0.2765 17.1456 H 36 H -18.1557 -0.5565 20.9823 H 37 H -20.0312 0.8767 21.7638 H 38 H -21.5024 2.7272 21.3540 H 39 H -19.9368 3.1384 17.4604 H 40 H -14.7253 -0.3955 18.7543 H 41 H -14.9274 -0.2336 20.5220 H 42 H -14.4186 -2.6704 20.7959 H 43 H -14.1735 -2.8156 19.0409 H 44 H -12.2672 -1.1669 19.1794 H 45 H -11.9914 -2.6164 20.1804 H 46 H -12.4912 -1.0836 20.9453 H @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 2 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 2 12 11 13 2 13 11 14 1 14 14 22 2 15 14 23 1 16 15 16 1 17 15 20 1 18 15 23 2 19 16 17 2 20 17 18 1 21 18 19 2 22 18 25 1 23 19 20 1 24 20 21 2 25 21 22 1 26 24 25 1 27 24 26 1 28 26 27 1 29 1 28 1 30 5 29 1 31 5 30 1 32 6 31 1 33 6 32 1 34 10 33 1 35 16 34 1 36 17 35 1 37 19 36 1 38 21 37 1 39 22 38 1 40 23 39 1 41 24 40 1 42 24 41 1 43 26 42 1 44 26 43 1 45 27 44 1 46 27 45 1 47 27 46 1 @PROPERTY_DATA Total_Score | 10.1405 Crash | -0.6364 Polar | 5.5046 FragIndex | 1 FragRMSD | 0.739 @MOLECULE BindingDB_26444 49 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.3547 3.8789 19.9185 C 2 C -24.8999 5.1998 20.2920 C 3 O -24.2060 5.9985 21.1434 O 4 O -26.0427 5.6758 19.7347 O 5 C -25.4447 2.8455 19.5345 C 6 C -26.5509 2.6399 20.6100 C 7 C -27.4257 1.4728 20.3696 C 8 O -27.3382 0.7194 19.2468 O 9 O -28.4254 1.2139 21.2376 O 10 N -23.4552 4.0396 18.8163 N 11 S -21.8360 4.4827 18.9877 S 12 O -21.7247 5.5870 20.1256 O 13 O -21.4308 5.2526 17.6584 O 14 C -20.7688 3.1328 19.3063 C 15 C -19.0270 1.5695 18.5690 C 16 C -18.1044 1.1006 17.6235 C 17 C -17.3123 0.0453 17.9084 C 18 C -17.3508 -0.5747 19.1286 C 19 C -18.2696 -0.2099 20.0525 C 20 C -19.1061 0.8938 19.8244 C 21 C -20.0035 1.3659 20.8088 C 22 C -20.8226 2.4812 20.5554 C 23 C -19.8598 2.6849 18.3182 C 24 C -15.6617 -1.4378 20.5400 C 25 O -16.4711 -1.5700 19.3481 O 26 C -14.2036 -1.8882 20.2759 C 27 C -13.4440 -0.9844 19.2607 C 28 C -11.9045 -1.0407 19.4415 C 29 H -23.7918 3.4899 20.7707 H 30 H -25.9241 3.1570 18.5926 H 31 H -24.9550 1.8878 19.3523 H 32 H -26.0694 2.5034 21.5822 H 33 H -27.1647 3.5483 20.6557 H 34 H -23.8355 4.1465 17.9220 H 35 H -18.0317 1.5489 16.7401 H 36 H -16.6624 -0.2626 17.2219 H 37 H -18.3195 -0.6888 20.9248 H 38 H -20.0655 0.9088 21.7237 H 39 H -21.4700 2.8095 21.2812 H 40 H -19.8115 3.1582 17.4131 H 41 H -15.6330 -0.4099 20.9253 H 42 H -16.0761 -2.0885 21.3163 H 43 H -13.6593 -1.8725 21.2266 H 44 H -14.1972 -2.9194 19.9016 H 45 H -13.6867 -1.3076 18.2373 H 46 H -13.7666 0.0610 19.3766 H 47 H -11.6142 -0.5191 20.3676 H 48 H -11.4098 -0.5457 18.5990 H 49 H -11.5451 -2.0777 19.4985 H @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 2 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 2 12 11 13 2 13 11 14 1 14 14 22 2 15 14 23 1 16 15 16 1 17 15 20 1 18 15 23 2 19 16 17 2 20 17 18 1 21 18 19 2 22 18 25 1 23 19 20 1 24 20 21 2 25 21 22 1 26 24 25 1 27 24 26 1 28 26 27 1 29 27 28 1 30 1 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 10 34 1 36 16 35 1 37 17 36 1 38 19 37 1 39 21 38 1 40 22 39 1 41 23 40 1 42 24 41 1 43 24 42 1 44 26 43 1 45 26 44 1 46 27 45 1 47 27 46 1 48 28 47 1 49 28 48 1 50 28 49 1 @PROPERTY_DATA Total_Score | 11.1052 Crash | -0.8920 Polar | 5.4664 FragIndex | 1 FragRMSD | 0.915 @MOLECULE BindingDB_26445 52 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.3062 3.8336 20.1062 C 2 C -24.9112 5.1294 20.4654 C 3 O -26.0860 5.5136 19.9105 O 4 O -24.1326 6.0870 21.0143 O 5 C -25.3603 2.7661 19.6839 C 6 C -26.5193 2.5553 20.7017 C 7 C -27.3811 1.3955 20.4206 C 8 O -27.2040 0.5967 19.3465 O 9 O -28.4503 1.1662 21.2032 O 10 N -23.4025 4.0527 19.0194 N 11 S -21.7776 4.4523 19.2178 S 12 O -21.6330 5.4727 20.4329 O 13 O -21.3530 5.3259 17.9588 O 14 C -20.7268 3.0696 19.4427 C 15 C -19.0163 1.4981 18.6369 C 16 C -18.1174 1.0484 17.6657 C 17 C -17.3308 -0.0193 17.9011 C 18 C -17.3568 -0.6787 19.1016 C 19 C -18.2609 -0.3312 20.0497 C 20 C -19.0882 0.7852 19.8701 C 21 C -19.9633 1.2413 20.8775 C 22 C -20.7651 2.3778 20.6677 C 23 C -19.8446 2.6273 18.4307 C 24 C -15.6047 -1.7503 20.3953 C 25 O -16.4811 -1.7046 19.2333 O 26 C -14.6518 -0.5336 20.6215 C 27 C -13.5984 -0.2768 19.5014 C 28 C -12.1096 -0.7282 19.7255 C 29 C -11.6054 -0.8170 21.1827 C 30 H -23.7681 3.4387 20.9735 H 31 H -25.7947 3.0446 18.7146 H 32 H -24.8400 1.8107 19.5478 H 33 H -26.0939 2.4323 21.7024 H 34 H -27.1559 3.4481 20.7109 H 35 H -23.7862 4.1380 18.1293 H 36 H -18.0500 1.5116 16.7922 H 37 H -16.7166 -0.3342 17.1889 H 38 H -18.3123 -0.8574 20.8934 H 39 H -20.0161 0.7612 21.7785 H 40 H -21.3777 2.7027 21.4248 H 41 H -19.8040 3.1365 17.5416 H 42 H -16.2162 -1.8663 21.2994 H 43 H -14.9965 -2.6674 20.3076 H 44 H -15.2531 0.3668 20.7403 H 45 H -14.1401 -0.6658 21.5711 H 46 H -13.9518 -0.7309 18.5591 H 47 H -13.5750 0.8121 19.3224 H 48 H -11.9742 -1.7099 19.2628 H 49 H -11.4531 -0.0328 19.1838 H 50 H -11.8024 0.1119 21.7270 H 51 H -10.5201 -0.9957 21.1857 H 52 H -12.0804 -1.6562 21.6890 H @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 2 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 2 12 11 13 2 13 11 14 1 14 14 22 2 15 14 23 1 16 15 16 1 17 15 20 1 18 15 23 2 19 16 17 2 20 17 18 1 21 18 19 2 22 18 25 1 23 19 20 1 24 20 21 2 25 21 22 1 26 24 25 1 27 24 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 1 30 1 32 5 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 10 35 1 37 16 36 1 38 17 37 1 39 19 38 1 40 21 39 1 41 22 40 1 42 23 41 1 43 24 42 1 44 24 43 1 45 26 44 1 46 26 45 1 47 27 46 1 48 27 47 1 49 28 48 1 50 28 49 1 51 29 50 1 52 29 51 1 53 29 52 1 @PROPERTY_DATA Total_Score | 11.2449 Crash | -0.8783 Polar | 5.3234 FragIndex | 1 FragRMSD | 0.721 @MOLECULE BindingDB_26446 55 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.3241 3.8695 19.9520 C 2 C -24.9306 5.1715 20.2890 C 3 O -24.2628 6.0402 21.0768 O 4 O -26.1078 5.5579 19.7519 O 5 C -25.3710 2.7881 19.5619 C 6 C -26.4988 2.5895 20.6136 C 7 C -27.3616 1.4146 20.3871 C 8 O -28.4180 1.2159 21.2034 O 9 O -27.2438 0.6173 19.3015 O 10 N -23.4024 4.0625 18.8793 N 11 S -21.7930 4.4993 19.1241 S 12 O -21.7009 5.5295 20.3333 O 13 O -21.3396 5.3526 17.8583 O 14 C -20.7632 3.1185 19.3799 C 15 C -19.0535 1.5457 18.5957 C 16 C -18.1382 1.0939 17.6378 C 17 C -17.3506 0.0300 17.8977 C 18 C -17.4083 -0.6348 19.0986 C 19 C -18.3360 -0.2850 20.0193 C 20 C -19.1566 0.8297 19.8230 C 21 C -20.0595 1.2688 20.8136 C 22 C -20.8513 2.4077 20.5941 C 23 C -19.8665 2.6818 18.3816 C 24 C -15.7603 -1.7217 20.4745 C 25 O -16.5707 -1.6756 19.2753 O 26 C -14.9727 -0.4277 20.8195 C 27 C -13.8188 -0.0345 19.8587 C 28 C -12.8453 -1.1514 19.3918 C 29 C -11.9910 -1.8959 20.4564 C 30 C -10.9990 -1.0358 21.2805 C 31 H -23.7880 3.4953 20.8291 H 32 H -25.8222 3.0444 18.5994 H 33 H -24.8402 1.8404 19.4402 H 34 H -26.0524 2.4857 21.6058 H 35 H -27.1382 3.4761 20.6197 H 36 H -23.7616 4.1654 17.9860 H 37 H -18.0530 1.5605 16.7629 H 38 H -16.7066 -0.2716 17.2029 H 39 H -18.4195 -0.8119 20.8567 H 40 H -20.1380 0.7712 21.7038 H 41 H -21.4895 2.7128 21.3320 H 42 H -19.8011 3.1910 17.4958 H 43 H -16.3756 -1.9988 21.3336 H 44 H -15.0521 -2.5372 20.3441 H 45 H -15.6838 0.4015 20.8444 H 46 H -14.5719 -0.5183 21.8306 H 47 H -14.2581 0.4131 18.9636 H 48 H -13.2386 0.7540 20.3413 H 49 H -13.4286 -1.8994 18.8482 H 50 H -12.1541 -0.7038 18.6721 H 51 H -12.6505 -2.4329 21.1405 H 52 H -11.4129 -2.6566 19.9251 H 53 H -10.7956 -0.0843 20.7948 H 54 H -10.0519 -1.5660 21.4046 H 55 H -11.3998 -0.8535 22.2768 H @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 2 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 2 12 11 13 2 13 11 14 1 14 14 22 2 15 14 23 1 16 15 16 1 17 15 20 1 18 15 23 2 19 16 17 2 20 17 18 1 21 18 19 2 22 18 25 1 23 19 20 1 24 20 21 2 25 21 22 1 26 24 25 1 27 24 26 1 28 26 27 1 29 27 28 1 30 28 29 1 31 29 30 1 32 1 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 6 35 1 37 10 36 1 38 16 37 1 39 17 38 1 40 19 39 1 41 21 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 24 44 1 46 26 45 1 47 26 46 1 48 27 47 1 49 27 48 1 50 28 49 1 51 28 50 1 52 29 51 1 53 29 52 1 54 30 53 1 55 30 54 1 56 30 55 1 @PROPERTY_DATA Total_Score | 12.3456 Crash | -1.2055 Polar | 5.4904 FragIndex | 1 FragRMSD | 0.780 @MOLECULE BindingDB_26448 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.3624 3.9053 20.1128 C 2 C -24.9686 5.1886 20.5304 C 3 O -26.1219 5.6178 19.9623 O 4 O -24.1763 6.1349 21.0847 O 5 C -25.4041 2.8284 19.6889 C 6 C -26.5719 2.6042 20.6861 C 7 C -27.4080 1.4244 20.4108 C 8 O -27.2602 0.6316 19.3277 O 9 O -28.4569 1.1753 21.2195 O 10 N -23.4649 4.1675 19.0268 N 11 S -21.8344 4.5393 19.2427 S 12 O -21.6558 5.5250 20.4838 O 13 O -21.4129 5.4500 18.0047 O 14 C -20.7843 3.1698 19.4047 C 15 C -19.0475 1.6997 18.5160 C 16 C -18.1966 1.3040 17.4844 C 17 C -17.3908 0.2054 17.6524 C 18 C -17.3604 -0.4990 18.8272 C 19 C -18.1742 -0.1418 19.8604 C 20 C -19.0348 0.9498 19.7392 C 21 C -19.9115 1.3371 20.7747 C 22 C -20.7774 2.4264 20.6077 C 23 C -19.9124 2.7912 18.3560 C 24 C -15.4302 -1.9195 18.2696 C 25 O -16.6279 -1.6257 19.0197 O 26 C -15.7256 -2.4847 16.9552 C 27 O -15.5403 -1.7995 15.8038 O 28 O -16.3643 -3.6889 16.8526 O 29 H -23.8039 3.4976 20.9624 H 30 H -25.8211 3.0980 18.7151 H 31 H -24.8571 1.8895 19.5720 H 32 H -26.1683 2.4978 21.6938 H 33 H -27.2240 3.4793 20.6730 H 34 H -23.8580 4.3847 18.1667 H 35 H -18.1871 1.8043 16.6188 H 36 H -16.8470 -0.0719 16.8727 H 37 H -18.1626 -0.6731 20.7012 H 38 H -19.9072 0.8218 21.6586 H 39 H -21.3928 2.6893 21.3769 H 40 H -19.9087 3.3234 17.4748 H 41 H -14.7782 -1.0422 18.1943 H 42 H -14.8621 -2.6731 18.8313 H @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 2 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 2 12 11 13 2 13 11 14 1 14 14 22 2 15 14 23 1 16 15 16 1 17 15 20 1 18 15 23 2 19 16 17 2 20 17 18 1 21 18 19 2 22 18 25 1 23 19 20 1 24 20 21 2 25 21 22 1 26 24 25 1 27 24 26 1 28 26 27 2 29 26 28 1 30 1 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 10 34 1 36 16 35 1 37 17 36 1 38 19 37 1 39 21 38 1 40 22 39 1 41 23 40 1 42 24 41 1 43 24 42 1 @PROPERTY_DATA Total_Score | 10.5164 Crash | -0.8196 Polar | 7.7702 FragIndex | 1 FragRMSD | 1.095 @MOLECULE BindingDB_26449 48 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.3463 3.9065 20.0346 C 2 C -24.9389 5.1881 20.4706 C 3 O -24.1719 6.1002 21.0972 O 4 O -26.1797 5.5661 20.0715 O 5 C -25.4182 2.8694 19.5799 C 6 C -26.5209 2.6370 20.6418 C 7 C -27.3634 1.4583 20.3701 C 8 O -27.1842 0.6530 19.2933 O 9 O -28.3925 1.1817 21.2017 O 10 N -23.4656 4.1645 18.9477 N 11 S -21.8279 4.5064 19.1370 S 12 O -21.6165 5.6219 20.2634 O 13 O -21.4146 5.2745 17.7993 O 14 C -20.7991 3.1241 19.3846 C 15 C -19.0494 1.6025 18.5743 C 16 C -18.1952 1.1440 17.5657 C 17 C -17.3942 0.0765 17.7767 C 18 C -17.3418 -0.5626 18.9971 C 19 C -18.1837 -0.1779 19.9900 C 20 C -19.0638 0.9077 19.8200 C 21 C -19.9868 1.3062 20.8147 C 22 C -20.8487 2.3990 20.5950 C 23 C -19.9131 2.7064 18.3703 C 24 C -15.1571 -1.4854 19.0906 C 25 O -16.5936 -1.6721 19.1178 O 26 C -14.4799 -2.0631 20.3689 C 27 C -13.3358 -1.1974 20.9414 C 28 C -12.0240 -1.4378 20.3086 C 29 O -11.7573 -0.9588 19.0651 O 30 O -10.9971 -1.9088 21.0618 O 31 H -23.7889 3.4690 20.8684 H 32 H -25.8702 3.2064 18.6453 H 33 H -24.9065 1.9210 19.3744 H 34 H -26.0523 2.4958 21.6181 H 35 H -27.1608 3.5233 20.6974 H 36 H -23.8532 4.3620 18.0824 H 37 H -18.2166 1.5556 16.6641 H 38 H -16.8587 -0.2781 17.0268 H 39 H -18.1801 -0.6826 20.8538 H 40 H -20.0392 0.8001 21.7067 H 41 H -21.4949 2.6765 21.3375 H 42 H -19.8784 3.2055 17.4867 H 43 H -14.7697 -2.0338 18.2160 H 44 H -14.8774 -0.4390 18.9491 H 45 H -15.2443 -2.1869 21.1452 H 46 H -14.0846 -3.0740 20.1383 H 47 H -13.5994 -0.1322 20.8391 H 48 H -13.2530 -1.4111 22.0144 H @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 2 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 2 12 11 13 2 13 11 14 1 14 14 22 2 15 14 23 1 16 15 16 1 17 15 20 1 18 15 23 2 19 16 17 2 20 17 18 1 21 18 19 2 22 18 25 1 23 19 20 1 24 20 21 2 25 21 22 1 26 24 25 1 27 24 26 1 28 26 27 1 29 27 28 1 30 28 29 2 31 28 30 1 32 1 31 1 33 5 32 1 34 5 33 1 35 6 34 1 36 6 35 1 37 10 36 1 38 16 37 1 39 17 38 1 40 19 39 1 41 21 40 1 42 22 41 1 43 23 42 1 44 24 43 1 45 24 44 1 46 26 45 1 47 26 46 1 48 27 47 1 49 27 48 1 @PROPERTY_DATA Total_Score | 11.5534 Crash | -0.7579 Polar | 6.8124 FragIndex | 1 FragRMSD | 1.003 @MOLECULE BindingDB_26450 50 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.3565 3.7953 19.9544 C 2 C -24.9460 5.1189 20.2439 C 3 O -26.0912 5.5239 19.6401 O 4 O -24.3166 5.9517 21.1033 O 5 C -25.4081 2.7042 19.6096 C 6 C -26.5529 2.5538 20.6590 C 7 C -27.3999 1.3600 20.4498 C 8 O -28.5144 1.2416 21.2168 O 9 O -27.2981 0.5811 19.3519 O 10 N -23.4551 3.9376 18.8510 N 11 S -21.8522 4.4299 19.0096 S 12 O -21.7680 5.6136 20.0792 O 13 O -21.4622 5.1520 17.6456 O 14 C -20.7268 3.1537 19.3876 C 15 C -18.9482 1.5994 18.7166 C 16 C -18.0877 1.0400 17.7602 C 17 C -17.2547 0.0351 18.0933 C 18 C -17.1734 -0.4380 19.3808 C 19 C -17.9951 0.0563 20.3373 C 20 C -18.9018 1.0786 20.0495 C 21 C -19.7799 1.6060 21.0262 C 22 C -20.6838 2.6228 20.6967 C 23 C -19.8562 2.6301 18.4049 C 24 O -16.3405 -1.4475 19.6753 O 25 C -15.0327 -1.0686 20.1641 C 26 C -14.2671 -2.3080 20.6679 C 27 C -12.7770 -1.9148 20.6364 C 28 C -12.6552 -0.7823 19.5965 C 29 C -14.0849 -0.5115 19.0837 C 30 H -23.7952 3.4537 20.8319 H 31 H -25.8526 2.9255 18.6253 H 32 H -24.8801 1.7468 19.5312 H 33 H -26.1073 2.4841 21.6593 H 34 H -27.1918 3.4461 20.6107 H 35 H -23.8342 3.9273 17.9476 H 36 H -18.0984 1.3789 16.8232 H 37 H -16.6732 -0.3590 17.3923 H 38 H -17.9472 -0.3181 21.2574 H 39 H -19.7628 1.2381 21.9838 H 40 H -21.3104 2.9853 21.4220 H 41 H -19.8914 3.0052 17.4513 H 42 H -15.1125 -0.3552 20.9922 H 43 H -14.5888 -2.5964 21.6756 H 44 H -14.4302 -3.1493 19.9934 H 45 H -12.4654 -1.5569 21.6227 H 46 H -12.1555 -2.7682 20.3668 H 47 H -12.2518 0.1172 20.0689 H 48 H -11.9946 -1.0641 18.7747 H 49 H -14.2454 -1.0449 18.1435 H 50 H -14.2562 0.5564 18.9201 H @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 2 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 11 1 11 11 12 2 12 11 13 2 13 11 14 1 14 14 22 2 15 14 23 1 16 15 16 1 17 15 20 1 18 15 23 2 19 16 17 2 20 17 18 1 21 18 19 2 22 18 24 1 23 19 20 1 24 20 21 2 25 21 22 1 26 24 25 1 27 25 26 1 28 25 29 1 29 26 27 1 30 27 28 1 31 28 29 1 32 1 30 1 33 5 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 10 35 1 38 16 36 1 39 17 37 1 40 19 38 1 41 21 39 1 42 22 40 1 43 23 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 29 49 1 52 29 50 1 @PROPERTY_DATA Total_Score | 11.4948 Crash | -1.0696 Polar | 5.4455 FragIndex | 1 FragRMSD | 0.476 @MOLECULE BindingDB_26459 57 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.3571 3.7289 20.0605 C 2 C -24.0904 4.4614 21.3182 C 3 O -24.4396 5.7690 21.4067 O 4 C -25.8844 3.7158 19.7455 C 5 C -26.7141 2.6643 20.5389 C 6 C -26.7962 1.3210 19.9383 C 7 O -27.7369 0.4760 20.4330 O 8 N -23.6221 4.2943 18.9694 N 9 S -21.9540 4.5783 18.9716 S 10 O -21.6467 5.7911 19.9562 O 11 O -21.6333 5.1682 17.5280 O 12 C -20.9131 3.2136 19.3065 C 13 C -19.1496 1.6475 18.6215 C 14 C -18.1971 1.1936 17.7042 C 15 C -17.3744 0.1728 18.0228 C 16 C -17.4316 -0.4567 19.2392 C 17 C -18.3823 -0.0908 20.1392 C 18 C -19.2402 0.9845 19.8849 C 19 C -20.1477 1.4750 20.8489 C 20 C -20.9513 2.6033 20.5809 C 21 C -19.9953 2.7475 18.3404 C 22 C -15.6749 -1.4370 20.6330 C 23 O -16.4915 -1.4007 19.4428 O 24 C -14.2252 -1.8867 20.3098 C 25 C -13.5007 -0.9409 19.3130 C 26 C -11.9822 -0.8853 19.5795 C 27 O -23.4180 3.8328 22.3312 O 28 C -23.0418 4.4863 23.5635 C 29 O -26.0149 0.9741 18.8811 O 30 C -26.0493 -0.2418 18.1405 C 31 H -24.0036 2.6960 20.1516 H 32 H -26.2942 4.7113 19.9568 H 33 H -26.0283 3.5609 18.6731 H 34 H -26.3311 2.5702 21.5569 H 35 H -27.7325 3.0347 20.6064 H 36 H -24.0643 4.3271 18.1054 H 37 H -18.1123 1.6441 16.8173 H 38 H -16.7071 -0.1173 17.3480 H 39 H -18.4475 -0.5654 21.0090 H 40 H -20.2062 1.0491 21.7763 H 41 H -21.5419 3.0261 21.3234 H 42 H -19.9233 3.2228 17.4305 H 43 H -15.6279 -0.4660 21.1426 H 44 H -16.1300 -2.1576 21.3216 H 45 H -13.6673 -1.9206 21.2497 H 46 H -14.2427 -2.9003 19.9004 H 47 H -13.6751 -1.2835 18.2896 H 48 H -13.8973 0.0727 19.4005 H 49 H -11.7913 -0.4454 20.5595 H 50 H -11.4962 -0.2751 18.8189 H 51 H -11.5470 -1.8849 19.5608 H 52 H -22.4231 5.3682 23.3587 H 53 H -22.4561 3.7945 24.1731 H 54 H -23.9204 4.7881 24.1400 H 55 H -25.9034 -1.1001 18.7996 H 56 H -25.2504 -0.2246 17.3999 H 57 H -27.0068 -0.3248 17.6260 H @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 2 3 2 5 2 27 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 29 1 10 8 9 1 11 9 10 2 12 9 11 2 13 9 12 1 14 12 20 2 15 12 21 1 16 13 14 1 17 13 18 1 18 13 21 2 19 14 15 2 20 15 16 1 21 16 17 2 22 16 23 1 23 17 18 1 24 18 19 2 25 19 20 1 26 22 23 1 27 22 24 1 28 24 25 1 29 25 26 1 30 27 28 1 31 29 30 1 32 1 31 1 33 4 32 1 34 4 33 1 35 5 34 1 36 5 35 1 37 8 36 1 38 14 37 1 39 15 38 1 40 17 39 1 41 19 40 1 42 20 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 24 45 1 47 24 46 1 48 25 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 26 51 1 53 28 52 1 54 28 53 1 55 28 54 1 56 30 55 1 57 30 56 1 58 30 57 1 @PROPERTY_DATA Total_Score | 8.5769 Crash | -2.0164 Polar | 2.4283 FragIndex | 1 FragRMSD | 0.849 @MOLECULE BindingDB_26460 49 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.7259 4.1687 19.1182 C 2 C -24.8129 5.1428 20.2239 C 3 O -25.4624 6.3231 20.0747 O 4 C -25.1437 2.7150 19.4767 C 5 C -26.3228 2.6076 20.4879 C 6 C -27.1556 1.3846 20.3810 C 7 O -27.1543 0.6146 19.2678 O 8 N -23.4940 4.1560 18.3967 N 9 S -21.9221 4.3802 18.9938 S 10 O -21.8819 5.2727 20.3083 O 11 O -21.2253 5.3759 17.9690 O 12 C -20.9250 2.9753 19.2452 C 13 C -19.1417 1.4432 18.5379 C 14 C -18.2100 0.9820 17.5962 C 15 C -17.3514 -0.0083 17.9185 C 16 C -17.3485 -0.5933 19.1602 C 17 C -18.2732 -0.2164 20.0802 C 18 C -19.1771 0.8180 19.8176 C 19 C -20.1014 1.2700 20.7902 C 20 C -20.9675 2.3375 20.5010 C 21 C -20.0224 2.5115 18.2630 C 22 C -15.6553 -1.4563 20.6167 C 23 O -16.4239 -1.5397 19.3903 O 24 C -14.1821 -1.8732 20.3607 C 25 C -13.4693 -0.9874 19.3068 C 26 C -11.9231 -1.0099 19.4136 C 27 O -24.3461 4.8720 21.4630 O 28 O -28.2352 1.2765 21.1853 O 29 H -25.4548 4.5099 18.3725 H 30 H -25.4180 2.2146 18.5419 H 31 H -24.2709 2.1823 19.8826 H 32 H -25.8921 2.6358 21.5022 H 33 H -26.9819 3.4930 20.3799 H 34 H -23.5519 3.8179 17.4919 H 35 H -18.1765 1.3879 16.6871 H 36 H -16.7047 -0.3156 17.2257 H 37 H -18.2819 -0.6662 20.9632 H 38 H -20.1294 0.8376 21.7178 H 39 H -21.6004 2.6619 21.2293 H 40 H -19.9842 2.9827 17.3517 H 41 H -15.6586 -0.4598 21.0662 H 42 H -16.0895 -2.1483 21.3408 H 43 H -13.6383 -1.8149 21.3048 H 44 H -14.1575 -2.9056 20.0307 H 45 H -13.7655 -1.3226 18.3095 H 46 H -13.7880 0.0526 19.4065 H 47 H -11.5870 -0.3845 20.2374 H 48 H -11.4848 -0.6283 18.4896 H 49 H -11.5557 -2.0234 19.5806 H @BOND 1 1 2 1 2 1 4 1 3 1 8 1 4 2 3 2 5 2 27 1 6 4 5 1 7 5 6 1 8 6 7 2 9 6 28 1 10 8 9 1 11 9 10 2 12 9 11 2 13 9 12 1 14 12 20 2 15 12 21 1 16 13 14 1 17 13 18 1 18 13 21 2 19 14 15 2 20 15 16 1 21 16 17 2 22 16 23 1 23 17 18 1 24 18 19 2 25 19 20 1 26 22 23 1 27 22 24 1 28 24 25 1 29 25 26 1 30 1 29 1 31 4 30 1 32 4 31 1 33 5 32 1 34 5 33 1 35 8 34 1 36 14 35 1 37 15 36 1 38 17 37 1 39 19 38 1 40 20 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 24 43 1 45 24 44 1 46 25 45 1 47 25 46 1 48 26 47 1 49 26 48 1 50 26 49 1 @PROPERTY_DATA Total_Score | 10.3860 Crash | -0.6889 Polar | 5.4448 FragIndex | 1 FragRMSD | 0.754 @MOLECULE BindingDB_26463 52 53 0 0 0 SMALL NO_CHARGES @ATOM 1 C -24.3300 3.9018 19.7407 C 2 C -24.9663 5.1762 20.1556 C 3 O -26.2156 5.5071 19.7339 O 4 O -24.3239 5.9890 21.0204 O 5 C -25.3577 2.7542 19.4556 C 6 C -26.4038 2.5563 20.5959 C 7 C -27.2870 1.3832 20.3999 C 8 O -27.1598 0.5396 19.3528 O 9 O -28.3475 1.2144 21.2168 O 10 N -23.3976 4.1631 18.6570 N 11 C -20.7853 3.1683 19.3455 C 12 C -19.0674 1.5809 18.5807 C 13 C -18.1605 1.1311 17.6249 C 14 C -17.3737 0.0733 17.8913 C 15 C -17.4260 -0.5783 19.0924 C 16 C -18.3390 -0.2288 20.0275 C 17 C -19.1686 0.8775 19.8173 C 18 C -20.0634 1.3411 20.8062 C 19 C -20.8721 2.4742 20.5767 C 20 C -19.8845 2.7134 18.3505 C 21 C -15.7511 -1.4506 20.5107 C 22 O -16.5275 -1.5510 19.2927 O 23 C -14.2861 -1.8846 20.2679 C 24 C -13.5499 -0.9765 19.2430 C 25 C -12.0036 -0.9638 19.4336 C 26 S -21.7952 4.5659 19.0642 S 27 O -21.8058 5.5182 20.3446 O 28 O -21.1461 5.5224 17.9606 O 29 C -23.8341 4.4633 17.3121 C 30 H -23.7563 3.5331 20.6007 H 31 H -25.8879 2.9633 18.5167 H 32 H -24.7945 1.8190 19.3218 H 33 H -25.8836 2.4433 21.5557 H 34 H -27.0385 3.4447 20.6552 H 35 H -18.0748 1.6004 16.7569 H 36 H -16.7280 -0.2250 17.2015 H 37 H -18.3772 -0.7210 20.8855 H 38 H -20.1431 0.8679 21.7027 H 39 H -21.5136 2.7973 21.3114 H 40 H -19.8294 3.2157 17.4646 H 41 H -15.7336 -0.4318 20.9297 H 42 H -16.1830 -2.1239 21.2600 H 43 H -13.7505 -1.8583 21.2201 H 44 H -14.2622 -2.9160 19.8970 H 45 H -13.7598 -1.3268 18.2243 H 46 H -13.8976 0.0646 19.3177 H 47 H -11.7496 -0.4436 20.3689 H 48 H -11.5235 -0.4316 18.5989 H 49 H -11.6033 -1.9871 19.4729 H 50 H -24.7621 3.9253 17.0574 H 51 H -23.0568 4.1682 16.5865 H 52 H -24.0177 5.5452 17.2212 H @BOND 1 1 2 1 2 1 5 1 3 1 10 1 4 2 3 2 5 2 4 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 10 26 1 11 10 29 1 12 11 19 2 13 11 20 1 14 11 26 1 15 12 13 1 16 12 17 1 17 12 20 2 18 13 14 2 19 14 15 1 20 15 16 2 21 15 22 1 22 16 17 1 23 17 18 2 24 18 19 1 25 21 22 1 26 21 23 1 27 23 24 1 28 24 25 1 29 26 27 2 30 26 28 2 31 1 30 1 32 5 31 1 33 5 32 1 34 6 33 1 35 6 34 1 36 13 35 1 37 14 36 1 38 16 37 1 39 18 38 1 40 19 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 24 46 1 48 25 47 1 49 25 48 1 50 25 49 1 51 29 50 1 52 29 51 1 53 29 52 1 @PROPERTY_DATA Total_Score | 10.9700 Crash | -0.9711 Polar | 5.5246 FragIndex | 1 FragRMSD | 0.638 @MOLECULE BindingDB_26465 49 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -19.7982 3.6469 17.6087 C 2 C -19.7893 2.1433 19.5418 C 3 C -20.2391 1.6949 20.7971 C 4 C -19.6958 0.6138 21.3924 C 5 C -18.7196 -0.1150 20.7774 C 6 C -18.1821 0.2728 19.5971 C 7 C -18.7298 1.3898 18.9307 C 8 C -18.2523 1.7759 17.6592 C 9 C -18.7752 2.8987 17.0112 C 10 C -20.3156 3.2905 18.8732 C 11 O -21.3781 4.6237 21.0376 O 12 O -21.6328 5.7487 18.8350 O 13 S -21.6058 4.3023 19.4985 S 14 N -23.1369 3.6537 19.2005 N 15 C -24.2046 3.6692 20.1478 C 16 C -24.7705 5.0320 20.2251 C 17 O -25.8087 5.4095 19.4440 O 18 O -24.2116 5.9548 21.0421 O 19 C -25.2417 2.5665 19.7557 C 20 C -26.5199 2.5404 20.6363 C 21 C -27.3926 1.3632 20.4481 C 22 O -27.2996 0.5687 19.3581 O 23 O -28.4825 1.2199 21.2326 O 24 O -17.1726 -0.4205 19.0280 O 25 C -16.0895 -0.8461 19.8744 C 26 C -14.7539 -0.8646 19.0899 C 27 C -13.7067 -1.8039 19.7494 C 28 C -12.2620 -1.2592 19.6713 C 29 H -20.1644 4.4526 17.1012 H 30 H -20.9457 2.1800 21.2856 H 31 H -19.9963 0.3612 22.3081 H 32 H -18.3895 -0.9377 21.2237 H 33 H -17.5161 1.2471 17.1923 H 34 H -18.4143 3.1698 16.1006 H 35 H -23.3753 3.5229 18.2704 H 36 H -23.8010 3.4096 21.1322 H 37 H -25.5314 2.6894 18.7066 H 38 H -24.7426 1.5945 19.8438 H 39 H -26.2242 2.5466 21.6858 H 40 H -27.1122 3.4330 20.4371 H 41 H -15.9694 -0.1878 20.7386 H 42 H -16.3119 -1.8532 20.2341 H 43 H -14.9330 -1.1944 18.0621 H 44 H -14.3636 0.1564 19.0452 H 45 H -13.9438 -1.9446 20.8066 H 46 H -13.7443 -2.7855 19.2635 H 47 H -11.9733 -1.0723 18.6332 H 48 H -11.5668 -1.9853 20.1078 H 49 H -12.1870 -0.3227 20.2308 H @BOND 1 1 9 2 2 1 10 1 3 2 3 1 4 2 7 1 5 2 10 2 6 3 4 2 7 4 5 1 8 5 6 2 9 6 7 1 10 6 24 1 11 7 8 2 12 8 9 1 13 10 13 1 14 11 13 2 15 12 13 2 16 13 14 1 17 14 15 1 18 15 16 1 19 15 19 1 20 16 17 2 21 16 18 1 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 1 29 1 31 3 30 1 32 4 31 1 33 5 32 1 34 8 33 1 35 9 34 1 36 14 35 1 37 15 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 25 41 1 43 25 42 1 44 26 43 1 45 26 44 1 46 27 45 1 47 27 46 1 48 28 47 1 49 28 48 1 50 28 49 1 @PROPERTY_DATA Total_Score | 10.0765 Crash | -1.3046 Polar | 5.3426 FragIndex | 1 FragRMSD | 1.179 @MOLECULE BindingDB_26466 49 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -20.6794 2.5437 21.5930 C 2 C -19.7969 2.1139 19.3512 C 3 C -19.7281 2.3246 17.9623 C 4 C -18.8599 1.6431 17.1903 C 5 C -18.0596 0.6792 17.7187 C 6 C -18.1317 0.3567 19.0254 C 7 C -18.9836 1.0660 19.8874 C 8 C -19.0442 0.7585 21.2692 C 9 C -19.9045 1.4941 22.1108 C 10 C -20.6180 2.8788 20.2218 C 11 O -21.5888 5.4178 20.7854 O 12 O -20.8544 4.9950 18.4639 O 13 S -21.5485 4.2629 19.6927 S 14 N -23.1207 3.8697 19.2254 N 15 C -24.1860 3.7853 20.1708 C 16 C -24.7795 5.1322 20.3370 C 17 O -25.8118 5.5474 19.5640 O 18 O -24.2020 6.0166 21.1813 O 19 C -25.2258 2.7126 19.7308 C 20 C -26.4390 2.5876 20.6946 C 21 C -27.3232 1.4423 20.4275 C 22 O -27.2041 0.6545 19.3341 O 23 O -28.3699 1.2212 21.2497 O 24 O -18.3781 -0.3204 21.7954 O 25 C -16.9781 -0.1617 22.1068 C 26 C -16.1687 -1.3609 21.5117 C 27 C -14.9975 -0.9417 20.5905 C 28 C -14.5330 -2.0868 19.6508 C 29 H -21.2860 3.0582 22.2273 H 30 H -20.3508 2.9535 17.5133 H 31 H -18.8234 1.8289 16.2115 H 32 H -17.4389 0.1867 17.1239 H 33 H -17.5679 -0.3889 19.3574 H 34 H -19.9692 1.2685 23.1057 H 35 H -23.3338 3.8946 18.2834 H 36 H -23.7832 3.4645 21.1383 H 37 H -25.5897 2.9549 18.7268 H 38 H -24.7147 1.7482 19.6762 H 39 H -26.0645 2.4881 21.7154 H 40 H -27.0353 3.5001 20.6445 H 41 H -16.5702 0.7862 21.7503 H 42 H -16.8812 -0.1727 23.1965 H 43 H -15.7577 -1.9572 22.3327 H 44 H -16.8435 -2.0179 20.9618 H 45 H -15.2866 -0.0932 19.9658 H 46 H -14.1429 -0.6335 21.2053 H 47 H -14.2886 -2.9849 20.2317 H 48 H -13.6463 -1.7802 19.0927 H 49 H -15.3214 -2.3333 18.9407 H @BOND 1 1 9 2 2 1 10 1 3 2 3 1 4 2 7 1 5 2 10 2 6 3 4 2 7 4 5 1 8 5 6 2 9 6 7 1 10 7 8 2 11 8 9 1 12 8 24 1 13 10 13 1 14 11 13 2 15 12 13 2 16 13 14 1 17 14 15 1 18 15 16 1 19 15 19 1 20 16 17 2 21 16 18 1 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 24 25 1 27 25 26 1 28 26 27 1 29 27 28 1 30 1 29 1 31 3 30 1 32 4 31 1 33 5 32 1 34 6 33 1 35 9 34 1 36 14 35 1 37 15 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 25 41 1 43 25 42 1 44 26 43 1 45 26 44 1 46 27 45 1 47 27 46 1 48 28 47 1 49 28 48 1 50 28 49 1 @PROPERTY_DATA Total_Score | 8.3879 Crash | -0.8736 Polar | 5.3399 FragIndex | 1 FragRMSD | 1.094