@MOLECULE BindingDB_50195198 61 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.4579 -1.6284 12.0813 C 2 C 12.0323 -0.4202 11.4734 C 3 C 12.8578 0.2805 10.5788 C 4 C 13.7676 -2.0809 11.7908 C 5 C 14.6272 -1.3615 10.9247 C 6 C 14.1436 -0.1957 10.2943 C 7 N 14.9622 0.4626 9.4221 N 8 C 16.1992 0.0592 9.1737 C 9 C 16.7547 -1.0492 9.7980 C 10 C 15.9449 -1.7451 10.6459 C 11 O 16.7789 0.7394 8.3288 O 12 C 18.1063 -1.3971 9.6344 C 13 N 19.0344 -0.6542 8.9614 N 14 C 18.7872 -2.5554 10.0475 C 15 C 20.1087 -2.4666 9.6318 C 16 C 20.2171 -1.2509 8.9461 C 17 C 21.4421 -0.8556 8.3662 C 18 C 22.5403 -1.7244 8.4455 C 19 C 22.4448 -2.9717 9.1369 C 20 C 21.2053 -3.3242 9.7391 C 21 C 23.5829 -3.9131 9.1644 C 22 N 23.2973 -5.1803 8.4146 N 23 C 23.1203 -4.9801 6.9342 C 24 C 22.7086 -6.3023 6.2525 C 25 C 23.7631 -7.4214 6.4930 C 26 C 23.9946 -7.5809 8.0224 C 27 C 24.3302 -6.2292 8.7001 C 28 C 23.3749 -8.7842 5.8534 C 29 N 22.9100 -8.6527 4.4646 N 30 C 11.6019 -2.3681 12.9183 C 31 O 11.9282 -3.4646 13.3522 O 32 N 10.4044 -1.9617 13.2806 N 33 H 11.0993 -0.0516 11.6463 H 34 H 12.5142 1.1316 10.1379 H 35 H 14.1235 -2.9419 12.2140 H 36 H 14.6092 1.2345 8.9487 H 37 H 16.2978 -2.5482 11.1109 H 38 H 18.8596 0.2032 8.5471 H 39 H 18.3958 -3.3533 10.5642 H 40 H 21.4955 0.0295 7.8473 H 41 H 23.4243 -1.4441 8.0092 H 42 H 21.0904 -4.2280 10.2188 H 43 H 24.4793 -3.4385 8.7530 H 44 H 23.7957 -4.1327 10.2177 H 45 H 22.4008 -5.5363 8.7653 H 46 H 22.3273 -4.2527 6.7507 H 47 H 24.0402 -4.5930 6.4803 H 48 H 21.7405 -6.6261 6.6473 H 49 H 22.5931 -6.1211 5.1792 H 50 H 24.7103 -7.1044 6.0402 H 51 H 23.0931 -7.9888 8.4924 H 52 H 24.8145 -8.2823 8.2108 H 53 H 25.3232 -5.8964 8.3689 H 54 H 24.3842 -6.4037 9.7785 H 55 H 24.2487 -9.4446 5.8424 H 56 H 22.5853 -9.2696 6.4326 H 57 H 22.0029 -8.1657 4.4715 H 58 H 22.8010 -9.5811 4.0520 H 59 H 23.5813 -8.1045 3.9209 H 60 H 9.8565 -2.5330 13.8411 H 61 H 10.0582 -1.1025 12.9892 H @BOND 1 1 2 2 2 1 4 1 3 1 30 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 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 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 25 28 1 33 26 27 1 34 28 29 1 35 30 31 2 36 30 32 am 37 2 33 1 38 3 34 1 39 4 35 1 40 7 36 1 41 10 37 1 42 13 38 1 43 14 39 1 44 17 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 29 59 1 64 32 60 1 65 32 61 1 @PROPERTY_DATA Total_Score | 8.0351 Crash | -0.8114 Polar | 4.2893 FragIndex | 1 FragRMSD | 0.334 @MOLECULE BindingDB_50195202 57 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.5789 -1.5212 12.0912 C 2 C 12.0998 -0.3485 11.4479 C 3 C 12.8952 0.3572 10.5346 C 4 C 13.9159 -1.9132 11.8426 C 5 C 14.7276 -1.2062 10.9285 C 6 C 14.1970 -0.0810 10.2528 C 7 N 14.9843 0.5580 9.3353 N 8 C 16.2322 0.1619 9.0850 C 9 C 16.8173 -0.8965 9.7587 C 10 C 16.0482 -1.5600 10.6631 C 11 O 16.8116 0.7666 8.1896 O 12 C 18.1663 -1.2580 9.5790 C 13 N 19.1437 -0.4732 9.0419 N 14 C 18.7686 -2.4859 9.8775 C 15 C 20.1024 -2.4158 9.4993 C 16 C 20.2961 -1.1426 8.9702 C 17 C 21.5549 -0.7478 8.4742 C 18 C 22.6024 -1.6902 8.5005 C 19 C 22.4064 -3.0061 9.0202 C 20 C 21.1356 -3.3544 9.5496 C 21 C 23.4821 -4.0229 9.0288 C 22 N 23.0426 -5.2476 8.2810 N 23 C 22.8559 -5.0540 6.7930 C 24 C 24.1729 -5.0663 5.9519 C 25 C 25.0285 -6.3175 6.2799 C 26 C 25.2493 -6.4599 7.8199 C 27 C 23.8759 -6.4657 8.5598 C 28 N 11.7677 -2.2819 12.8854 N 29 N 12.0765 -3.4053 13.4155 N 30 C 11.0432 -3.8788 13.9958 C 31 C 10.0704 -3.0090 13.8120 C 32 N 10.5423 -2.0431 13.1302 N 33 H 11.1471 -0.0137 11.6141 H 34 H 12.5203 1.1798 10.0463 H 35 H 14.2912 -2.7426 12.3083 H 36 H 14.6120 1.3012 8.8265 H 37 H 16.4239 -2.3182 11.1805 H 38 H 19.0239 0.4555 8.7711 H 39 H 18.2952 -3.3088 10.2718 H 40 H 21.7131 0.1858 8.0889 H 41 H 23.5154 -1.4277 8.1308 H 42 H 20.9603 -4.2814 9.9359 H 43 H 24.4323 -3.6231 8.6479 H 44 H 23.6812 -4.2767 10.0694 H 45 H 22.1018 -5.4962 8.6517 H 46 H 22.2203 -5.8700 6.4372 H 47 H 22.3233 -4.1196 6.5977 H 48 H 23.9431 -5.0739 4.8813 H 49 H 24.7486 -4.1582 6.1555 H 50 H 24.5422 -7.2162 5.8871 H 51 H 26.0131 -6.2244 5.7978 H 52 H 25.7750 -7.3965 8.0265 H 53 H 25.8552 -5.6311 8.1937 H 54 H 24.0450 -6.5663 9.6396 H 55 H 23.3141 -7.3415 8.2477 H 56 H 10.9713 -4.7525 14.4760 H 57 H 9.1288 -3.0895 14.1277 H @BOND 1 1 2 2 2 1 4 1 3 1 28 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 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 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 28 29 1 34 28 32 1 35 29 30 2 36 30 31 1 37 31 32 2 38 2 33 1 39 3 34 1 40 4 35 1 41 7 36 1 42 10 37 1 43 13 38 1 44 14 39 1 45 17 40 1 46 18 41 1 47 20 42 1 48 21 43 1 49 21 44 1 50 22 45 1 51 23 46 1 52 23 47 1 53 24 48 1 54 24 49 1 55 25 50 1 56 25 51 1 57 26 52 1 58 26 53 1 59 27 54 1 60 27 55 1 61 30 56 1 62 31 57 1 @PROPERTY_DATA Total_Score | 7.7824 Crash | -1.2582 Polar | 3.8329 FragIndex | 1 FragRMSD | 0.855 @MOLECULE BindingDB_50195203 58 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.9617 -1.7618 12.5227 C 2 C 12.3576 -0.6258 11.9372 C 3 C 13.0295 0.0606 10.8996 C 4 C 14.2273 -2.1949 12.0987 C 5 C 14.9196 -1.4901 11.0879 C 6 C 14.3008 -0.3708 10.4818 C 7 N 14.9813 0.2887 9.4962 N 8 C 16.2132 -0.0645 9.1272 C 9 C 16.8990 -1.1092 9.7429 C 10 C 16.2091 -1.8325 10.6743 C 11 O 16.6812 0.5994 8.2103 O 12 C 18.2601 -1.3684 9.4911 C 13 N 19.0710 -0.5989 8.7151 N 14 C 19.0695 -2.4081 9.9885 C 15 C 20.3605 -2.2214 9.5116 C 16 C 20.3172 -1.0759 8.7148 C 17 C 21.4718 -0.5962 8.0748 C 18 C 22.6653 -1.3173 8.2113 C 19 C 22.7171 -2.5257 8.9705 C 20 C 21.5480 -2.9550 9.6560 C 21 C 23.9469 -3.3682 8.9722 C 22 N 23.8869 -4.5791 8.0802 N 23 C 22.7956 -4.5621 7.0466 C 24 C 22.7488 -5.8869 6.2512 C 25 C 24.1122 -6.1696 5.5624 C 26 C 25.2380 -6.1612 6.6397 C 27 C 25.2289 -4.8482 7.4551 C 28 C 24.1290 -7.4936 4.7443 C 29 N 23.0063 -7.5980 3.7908 N 30 C 11.2030 -0.2115 12.3612 C 31 N 10.1806 0.1484 12.7424 N 32 H 12.4948 -2.2699 13.2789 H 33 H 12.6069 0.8856 10.4623 H 34 H 14.6559 -3.0111 12.5484 H 35 H 14.5486 1.0286 9.0386 H 36 H 16.6462 -2.5886 11.1349 H 37 H 18.8079 0.2009 8.2313 H 38 H 18.7820 -3.1929 10.5722 H 39 H 21.4341 0.2442 7.4876 H 40 H 23.4938 -0.9882 7.7111 H 41 H 21.5514 -3.8206 10.2003 H 42 H 24.8163 -2.7596 8.7036 H 43 H 24.1044 -3.7028 10.0075 H 44 H 23.6860 -5.3717 8.6981 H 45 H 21.8227 -4.4395 7.5275 H 46 H 22.9404 -3.7168 6.3658 H 47 H 22.5014 -6.7066 6.9334 H 48 H 21.9609 -5.8175 5.5046 H 49 H 24.3151 -5.3572 4.8538 H 50 H 25.0998 -7.0008 7.3278 H 51 H 26.2144 -6.2732 6.1676 H 52 H 25.5146 -4.0133 6.8013 H 53 H 25.9912 -4.9269 8.2394 H 54 H 25.0557 -7.5598 4.1672 H 55 H 24.0782 -8.3540 5.4160 H 56 H 22.1255 -7.6791 4.3152 H 57 H 23.1363 -8.4342 3.2108 H 58 H 22.9775 -6.7647 3.1902 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 2 30 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 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 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 25 28 1 33 26 27 1 34 28 29 1 35 30 31 3 36 1 32 1 37 3 33 1 38 4 34 1 39 7 35 1 40 10 36 1 41 13 37 1 42 14 38 1 43 17 39 1 44 18 40 1 45 20 41 1 46 21 42 1 47 21 43 1 48 22 44 1 49 23 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 29 58 1 @PROPERTY_DATA Total_Score | 7.2466 Crash | -1.0117 Polar | 3.3522 FragIndex | 1 FragRMSD | 0.838 @MOLECULE BindingDB_50195206 57 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.6925 -1.4099 12.0383 C 2 C 12.1852 -0.3713 11.2382 C 3 C 12.9989 0.2320 10.2621 C 4 C 14.0175 -1.8530 11.8676 C 5 C 14.8488 -1.2505 10.8976 C 6 C 14.3297 -0.2014 10.0953 C 7 N 15.1539 0.3797 9.1753 N 8 C 16.4200 0.0013 9.0143 C 9 C 16.9792 -1.0236 9.7739 C 10 C 16.1819 -1.6276 10.6958 C 11 O 17.0210 0.5677 8.1115 O 12 C 18.3349 -1.3922 9.6330 C 13 N 19.2950 -0.6366 9.0520 N 14 C 18.9701 -2.5684 10.0686 C 15 C 20.3092 -2.4936 9.7062 C 16 C 20.4770 -1.2639 9.0798 C 17 C 21.7367 -0.8528 8.6181 C 18 C 22.8297 -1.7323 8.7632 C 19 C 22.6673 -3.0113 9.3621 C 20 C 21.3925 -3.3764 9.8671 C 21 C 23.8195 -3.9568 9.4247 C 22 N 24.0045 -4.8155 8.2061 N 23 C 22.9506 -5.8647 8.0367 C 24 C 23.3071 -6.8532 6.8917 C 25 C 23.5250 -6.0943 5.5489 C 26 C 24.5967 -4.9792 5.7580 C 27 C 24.2404 -4.0433 6.9428 C 28 C 23.8978 -7.0139 4.3497 C 29 N 23.0589 -8.2160 4.2485 N 30 H 12.0987 -1.8426 12.7468 H 31 H 11.2214 -0.0548 11.3609 H 32 H 12.6194 0.9844 9.6818 H 33 H 14.3725 -2.6082 12.4574 H 34 H 14.8020 1.0935 8.6209 H 35 H 16.5509 -2.3407 11.2808 H 36 H 19.1680 0.2485 8.6773 H 37 H 18.5414 -3.3637 10.5473 H 38 H 21.8569 0.0706 8.1917 H 39 H 23.7485 -1.4349 8.4266 H 40 H 21.2412 -4.2792 10.3242 H 41 H 24.7354 -3.3845 9.5914 H 42 H 23.7228 -4.5976 10.3024 H 43 H 24.8753 -5.3256 8.3803 H 44 H 22.8498 -6.4418 8.9590 H 45 H 21.9861 -5.3970 7.8195 H 46 H 24.2158 -7.4040 7.1540 H 47 H 22.4903 -7.5685 6.7883 H 48 H 22.5727 -5.6151 5.2983 H 49 H 25.5701 -5.4398 5.9582 H 50 H 24.6893 -4.3749 4.8523 H 51 H 23.3552 -3.4559 6.6795 H 52 H 25.0748 -3.3527 7.0870 H 53 H 23.7771 -6.4508 3.4211 H 54 H 24.9444 -7.3292 4.4222 H 55 H 23.3577 -8.8988 4.9465 H 56 H 23.1594 -8.6258 3.3165 H 57 H 22.0812 -7.9775 4.4177 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 3 6 2 5 4 5 2 6 5 6 1 7 5 10 1 8 6 7 1 9 7 8 1 10 8 9 1 11 8 11 2 12 9 10 2 13 9 12 1 14 12 13 1 15 12 14 2 16 13 16 1 17 14 15 1 18 15 16 2 19 15 20 1 20 16 17 1 21 17 18 2 22 18 19 1 23 19 20 2 24 19 21 1 25 21 22 1 26 22 23 1 27 22 27 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 28 1 32 26 27 1 33 28 29 1 34 1 30 1 35 2 31 1 36 3 32 1 37 4 33 1 38 7 34 1 39 10 35 1 40 13 36 1 41 14 37 1 42 17 38 1 43 18 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 22 43 1 48 23 44 1 49 23 45 1 50 24 46 1 51 24 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 @PROPERTY_DATA Total_Score | 7.5161 Crash | -0.7480 Polar | 3.8142 FragIndex | 1 FragRMSD | 0.774 @MOLECULE BindingDB_50195207 52 56 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.5270 -1.4414 12.1196 C 2 C 12.0326 -0.3453 11.3810 C 3 C 12.8399 0.2752 10.4067 C 4 C 13.8409 -1.9107 11.8893 C 5 C 14.6685 -1.2695 10.9380 C 6 C 14.1532 -0.1799 10.1904 C 7 N 14.9673 0.4212 9.2691 N 8 C 16.2402 0.0598 9.1099 C 9 C 16.8082 -0.9392 9.8784 C 10 C 16.0050 -1.6238 10.7350 C 11 O 16.8456 0.5741 8.1775 O 12 C 18.1712 -1.2515 9.7668 C 13 N 19.1407 -0.4693 9.2295 N 14 C 18.7677 -2.4761 10.0923 C 15 C 20.0834 -2.4234 9.6690 C 16 C 20.3005 -1.1446 9.1561 C 17 C 21.5651 -0.7794 8.6515 C 18 C 22.5860 -1.7534 8.6189 C 19 C 22.3441 -3.0901 9.0535 C 20 C 21.0774 -3.4111 9.6183 C 21 C 23.3538 -4.1660 8.8619 C 22 N 22.8767 -5.2149 7.8880 N 23 C 23.4203 -6.5882 8.1283 C 24 C 24.8822 -6.7443 7.6212 C 25 C 24.9826 -6.3748 6.1177 C 26 C 24.4055 -4.9619 5.8508 C 27 C 22.9752 -4.8192 6.4418 C 28 C 11.7837 -2.0086 13.0306 C 29 N 11.1279 -2.4983 13.8328 N 30 H 11.0864 0.0139 11.5442 H 31 H 12.4749 1.0732 9.8825 H 32 H 14.2077 -2.7061 12.4226 H 33 H 14.5926 1.1102 8.6989 H 34 H 16.3862 -2.3482 11.3008 H 35 H 19.0203 0.4405 8.9064 H 36 H 18.3044 -3.3006 10.4876 H 37 H 21.7362 0.1674 8.2950 H 38 H 23.5050 -1.4956 8.2344 H 39 H 20.8598 -4.3554 9.9494 H 40 H 24.2707 -3.6782 8.5066 H 41 H 23.6211 -4.6089 9.8222 H 42 H 21.8731 -5.3104 8.0655 H 43 H 23.3778 -6.8388 9.1946 H 44 H 22.7815 -7.3133 7.6106 H 45 H 25.5456 -6.0930 8.1975 H 46 H 25.2061 -7.7784 7.7663 H 47 H 26.0337 -6.4127 5.8031 H 48 H 24.4185 -7.1089 5.5334 H 49 H 25.0679 -4.2116 6.2949 H 50 H 24.3639 -4.7894 4.7698 H 51 H 22.2927 -5.4590 5.8698 H 52 H 22.6479 -3.7819 6.3034 H @BOND 1 1 2 2 2 1 4 1 3 1 28 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 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 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 28 29 3 34 2 30 1 35 3 31 1 36 4 32 1 37 7 33 1 38 10 34 1 39 13 35 1 40 14 36 1 41 17 37 1 42 18 38 1 43 20 39 1 44 21 40 1 45 21 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 24 45 1 50 24 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 @PROPERTY_DATA Total_Score | 7.4062 Crash | -1.0776 Polar | 4.0098 FragIndex | 1 FragRMSD | 0.761 @MOLECULE BindingDB_50195209 61 66 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.9991 -1.9382 11.8059 C 2 C 12.4777 -0.7958 11.1409 C 3 C 13.2670 -0.0363 10.2595 C 4 C 14.3561 -2.2710 11.5649 C 5 C 15.1679 -1.5092 10.6942 C 6 C 14.6083 -0.3904 10.0326 C 7 N 15.4004 0.3166 9.1736 N 8 C 16.6775 0.0046 8.9668 C 9 C 17.2911 -1.0504 9.6317 C 10 C 16.5158 -1.7984 10.4546 C 11 O 17.2400 0.6437 8.0873 O 12 C 18.6685 -1.3279 9.4761 C 13 N 19.6140 -0.4740 9.0071 N 14 C 19.3355 -2.5323 9.7446 C 15 C 20.6725 -2.3694 9.4063 C 16 C 20.8113 -1.0775 8.9223 C 17 C 22.0563 -0.6227 8.4505 C 18 C 23.1499 -1.5144 8.4580 C 19 C 23.0201 -2.8393 8.9555 C 20 C 21.7621 -3.2540 9.4594 C 21 C 24.1709 -3.7879 8.9584 C 22 N 24.1655 -4.8465 7.8963 N 23 C 24.3557 -4.3223 6.5067 C 24 C 24.5593 -5.4726 5.4847 C 25 C 23.4001 -6.4996 5.5576 C 26 C 23.1969 -6.9913 7.0094 C 27 C 23.0149 -5.8020 7.9866 C 28 C 12.1914 -2.7242 12.6855 C 29 C 12.4870 -3.9705 13.2405 C 30 N 11.4637 -4.3554 14.0228 N 31 N 10.5333 -3.4528 13.9993 N 32 C 10.9232 -2.4461 13.1999 C 33 C 11.4248 -5.5582 14.7861 C 34 H 11.5101 -0.5074 11.2843 H 35 H 12.8616 0.7748 9.7837 H 36 H 14.7766 -3.0754 12.0324 H 37 H 15.0039 1.0547 8.6805 H 38 H 16.9111 -2.5662 10.9484 H 39 H 19.4692 0.4516 8.7611 H 40 H 18.9329 -3.4021 10.0911 H 41 H 22.1548 0.3305 8.0828 H 42 H 24.0413 -1.1988 8.0720 H 43 H 21.6271 -4.1884 9.8463 H 44 H 25.1046 -3.2302 8.8676 H 45 H 24.2244 -4.2655 9.9404 H 46 H 24.9968 -5.4118 8.0888 H 47 H 23.4909 -3.7221 6.2102 H 48 H 25.2437 -3.6837 6.4709 H 49 H 24.6220 -5.0598 4.4759 H 50 H 25.4999 -5.9858 5.7019 H 51 H 22.4790 -6.0306 5.1961 H 52 H 23.6247 -7.3556 4.9110 H 53 H 22.3099 -7.6307 7.0569 H 54 H 24.0611 -7.5873 7.3215 H 55 H 22.9433 -6.2099 8.9985 H 56 H 22.0707 -5.3003 7.7504 H 57 H 13.3323 -4.5231 13.0856 H 58 H 10.3657 -1.6106 13.0328 H 59 H 11.5681 -6.4219 14.1343 H 60 H 10.4686 -5.6680 15.3025 H 61 H 12.2253 -5.5426 15.5285 H @BOND 1 1 2 2 2 1 4 1 3 1 28 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 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 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 28 29 2 34 28 32 1 35 29 30 1 36 30 31 1 37 30 33 1 38 31 32 2 39 2 34 1 40 3 35 1 41 4 36 1 42 7 37 1 43 10 38 1 44 13 39 1 45 14 40 1 46 17 41 1 47 18 42 1 48 20 43 1 49 21 44 1 50 21 45 1 51 22 46 1 52 23 47 1 53 23 48 1 54 24 49 1 55 24 50 1 56 25 51 1 57 25 52 1 58 26 53 1 59 26 54 1 60 27 55 1 61 27 56 1 62 29 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 33 61 1 @PROPERTY_DATA Total_Score | 8.3664 Crash | -0.7546 Polar | 2.8463 FragIndex | 1 FragRMSD | 0.620 @MOLECULE BindingDB_50195212 51 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.6117 -1.3885 12.1038 C 2 C 12.0849 -0.3555 11.3030 C 3 C 12.8912 0.2717 10.3353 C 4 C 13.9486 -1.7981 11.9356 C 5 C 14.7693 -1.1741 10.9687 C 6 C 14.2290 -0.1370 10.1669 C 7 N 15.0351 0.4527 9.2343 N 8 C 16.3052 0.0940 9.0654 C 9 C 16.8831 -0.9131 9.8275 C 10 C 16.1064 -1.5298 10.7563 C 11 O 16.8893 0.6501 8.1475 O 12 C 18.2238 -1.2909 9.6368 C 13 N 19.2052 -0.5222 9.1015 N 14 C 18.7985 -2.5403 9.9109 C 15 C 20.1226 -2.4946 9.5007 C 16 C 20.3457 -1.2190 8.9962 C 17 C 21.6053 -0.8551 8.4919 C 18 C 22.6293 -1.8267 8.4605 C 19 C 22.4034 -3.1417 8.9472 C 20 C 21.1376 -3.4641 9.4985 C 21 C 23.4530 -4.1912 8.8729 C 22 N 23.0316 -5.3467 8.0074 N 23 C 22.9507 -5.0450 6.5354 C 24 C 24.3359 -4.9848 5.8296 C 25 C 25.1683 -6.2628 6.1113 C 26 C 25.2441 -6.5688 7.6291 C 27 C 23.8208 -6.5974 8.2561 C 28 Br 11.5318 -2.2219 13.3671 Br 29 H 11.1149 -0.0596 11.4225 H 30 H 12.4962 1.0214 9.7605 H 31 H 14.3212 -2.5457 12.5260 H 32 H 14.6611 1.1427 8.6655 H 33 H 16.4954 -2.2334 11.3391 H 34 H 19.1163 0.4060 8.8333 H 35 H 18.3307 -3.3625 10.2985 H 36 H 21.7692 0.0877 8.1336 H 37 H 23.5354 -1.5707 8.0641 H 38 H 20.9500 -4.3947 9.8766 H 39 H 24.4009 -3.7791 8.5168 H 40 H 23.6231 -4.5306 9.8984 H 41 H 22.0700 -5.5699 8.2967 H 42 H 22.3504 -5.8220 6.0535 H 43 H 22.4228 -4.1040 6.3598 H 44 H 24.1963 -4.8822 4.7487 H 45 H 24.8890 -4.1074 6.1766 H 46 H 24.7172 -7.1139 5.5922 H 47 H 26.1821 -6.1263 5.7212 H 48 H 25.7286 -7.5379 7.7782 H 49 H 25.8431 -5.8026 8.1293 H 50 H 23.9052 -6.7877 9.3310 H 51 H 23.2646 -7.4438 7.8407 H @BOND 1 1 2 2 2 1 4 1 3 1 28 1 4 2 3 1 5 3 6 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 16 1 18 14 15 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 19 21 1 26 21 22 1 27 22 23 1 28 22 27 1 29 23 24 1 30 24 25 1 31 25 26 1 32 26 27 1 33 2 29 1 34 3 30 1 35 4 31 1 36 7 32 1 37 10 33 1 38 13 34 1 39 14 35 1 40 17 36 1 41 18 37 1 42 20 38 1 43 21 39 1 44 21 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 @PROPERTY_DATA Total_Score | 7.2981 Crash | -1.0749 Polar | 4.0480 FragIndex | 1 FragRMSD | 0.806 @MOLECULE BindingDB_50195219 58 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 12.5415 -1.3456 12.1416 C 2 C 12.0433 -0.2874 11.3623 C 3 C 12.8570 0.3202 10.3906 C 4 C 13.8609 -1.8174 11.9525 C 5 C 14.6959 -1.2075 10.9714 C 6 C 14.1727 -0.1314 10.1994 C 7 N 14.9658 0.4585 9.2593 N 8 C 16.2271 0.0840 9.0572 C 9 C 16.8062 -0.9351 9.7932 C 10 C 16.0316 -1.5738 10.7086 C 11 O 16.7941 0.6297 8.1179 O 12 C 18.1519 -1.2899 9.6093 C 13 N 19.1352 -0.4826 9.1426 N 14 C 18.7273 -2.5444 9.8377 C 15 C 14.2623 -2.8083 12.7037 C 16 N 14.6144 -3.6800 13.3692 N 17 C 20.0573 -2.4695 9.4603 C 18 C 20.2857 -1.1667 9.0290 C 19 C 21.5567 -0.7789 8.5724 C 20 C 22.5867 -1.7465 8.5237 C 21 C 22.3516 -3.0834 8.9397 C 22 C 21.0749 -3.4354 9.4386 C 23 C 23.4091 -4.1261 8.8638 C 24 N 23.0083 -5.3180 8.0377 N 25 C 22.8256 -5.0468 6.5702 C 26 C 24.1536 -5.0164 5.7581 C 27 C 25.0383 -6.2805 5.9842 C 28 C 25.2231 -6.4935 7.5164 C 29 C 23.8599 -6.5306 8.2596 C 30 C 24.5979 -7.5844 5.2166 C 31 N 23.3673 -7.4933 4.4117 N 32 H 11.9248 -1.7649 12.8430 H 33 H 11.0861 0.0443 11.5028 H 34 H 12.4831 1.0926 9.8326 H 35 H 14.5908 1.1627 8.7079 H 36 H 16.4242 -2.3010 11.2555 H 37 H 19.0381 0.4579 8.9251 H 38 H 18.2573 -3.3917 10.1653 H 39 H 21.7283 0.1791 8.2663 H 40 H 23.5062 -1.4687 8.1748 H 41 H 20.8794 -4.3799 9.7759 H 42 H 24.3441 -3.7031 8.4795 H 43 H 23.6090 -4.4439 9.8917 H 44 H 22.0776 -5.5785 8.3807 H 45 H 22.1767 -5.8307 6.1549 H 46 H 22.2971 -4.1053 6.4069 H 47 H 23.9446 -4.9039 4.6960 H 48 H 24.7185 -4.1305 6.0688 H 49 H 26.0312 -6.0270 5.5974 H 50 H 25.7699 -7.4174 7.7091 H 51 H 25.8261 -5.6777 7.9251 H 52 H 24.0436 -6.6832 9.3278 H 53 H 23.3017 -7.4082 7.9236 H 54 H 25.3965 -7.8779 4.5258 H 55 H 24.4595 -8.4128 5.9103 H 56 H 22.5571 -7.2787 5.0137 H 57 H 23.2109 -8.3962 3.9417 H 58 H 23.4715 -6.7694 3.6979 H @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 3 6 2 5 4 5 2 6 4 15 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 11 2 13 9 10 2 14 9 12 1 15 12 13 1 16 12 14 2 17 13 18 1 18 14 17 1 19 15 16 3 20 17 18 2 21 17 22 1 22 18 19 1 23 19 20 2 24 20 21 1 25 21 22 2 26 21 23 1 27 23 24 1 28 24 25 1 29 24 29 1 30 25 26 1 31 26 27 1 32 27 28 1 33 27 30 1 34 28 29 1 35 30 31 1 36 1 32 1 37 2 33 1 38 3 34 1 39 7 35 1 40 10 36 1 41 13 37 1 42 14 38 1 43 19 39 1 44 20 40 1 45 22 41 1 46 23 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 31 58 1 @PROPERTY_DATA Total_Score | 7.4914 Crash | -1.8351 Polar | 5.1401 FragIndex | 1 FragRMSD | 1.006