@MOLECULE BindingDB_20608 59 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 17.4918 40.3332 27.4714 C 2 C 16.7196 40.3310 28.6484 C 3 C 16.2778 39.1305 29.2581 C 4 C 15.4777 39.1569 30.4190 C 5 C 15.1158 40.3819 31.0014 C 6 C 15.5395 41.5850 30.4132 C 7 C 16.3319 41.5590 29.2442 C 8 C 16.9190 39.6081 26.3111 C 9 C 15.3965 39.3056 26.3468 C 10 C 18.7258 40.9304 27.4394 C 11 C 19.3868 41.4074 28.5848 C 12 C 19.7058 42.7814 28.7315 C 13 C 19.7394 40.5233 29.6276 C 14 C 20.3638 40.9991 30.7909 C 15 C 20.6465 42.3678 30.9519 C 16 C 20.3286 43.2602 29.9022 C 17 O 21.0694 42.7378 32.2009 O 18 C 21.6489 44.0368 32.4280 C 19 C 22.1377 44.0639 33.9112 C 20 N 23.4037 43.3309 34.2439 N 21 C 23.5671 43.1060 35.7164 C 22 C 23.6833 42.0621 33.5050 C 23 C 19.4578 41.1256 26.2680 C 24 C 19.6970 42.1849 24.0696 C 25 C 18.9188 41.8816 25.2006 C 26 C 20.7858 40.6401 26.1490 C 27 C 21.5745 40.9617 25.0325 C 28 C 21.0247 41.7252 23.9821 C 29 O 21.7780 42.0442 22.9016 O 30 H 16.5323 38.2228 28.8597 H 31 H 15.1685 38.2793 30.8498 H 32 H 14.5485 40.4054 31.8481 H 33 H 15.2839 42.4850 30.8260 H 34 H 16.6182 42.4557 28.8260 H 35 H 17.0704 40.1759 25.3881 H 36 H 17.4747 38.6699 26.1936 H 37 H 15.1868 38.5234 27.0820 H 38 H 15.0498 38.9557 25.3676 H 39 H 14.8400 40.2162 26.6111 H 40 H 19.4638 43.4498 27.9916 H 41 H 19.5445 39.5266 29.5555 H 42 H 20.5866 40.3498 31.5447 H 43 H 20.5137 44.2612 29.9858 H 44 H 22.5010 44.2442 31.7637 H 45 H 20.8879 44.8145 32.2902 H 46 H 22.3108 45.1220 34.1799 H 47 H 21.2978 43.7189 34.5410 H 48 H 24.1636 43.9658 33.9916 H 49 H 23.4137 44.0362 36.2810 H 50 H 24.5776 42.7475 35.9469 H 51 H 22.8443 42.3607 36.0762 H 52 H 22.8873 41.3188 33.6765 H 53 H 24.6444 41.6328 33.7930 H 54 H 23.7427 42.2711 32.4277 H 55 H 19.2975 42.7415 23.3043 H 56 H 17.9694 42.2589 25.2566 H 57 H 21.2092 40.0904 26.9036 H 58 H 22.5337 40.6155 24.9614 H 59 H 22.6204 42.3938 23.2731 H @BOND 1 1 2 1 2 1 8 1 3 1 10 2 4 2 3 2 5 2 7 1 6 3 4 1 7 4 5 2 8 5 6 1 9 6 7 2 10 8 9 1 11 10 11 1 12 10 23 1 13 11 12 2 14 11 13 1 15 12 16 1 16 13 14 2 17 14 15 1 18 15 16 2 19 15 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 20 22 1 25 23 25 2 26 23 26 1 27 24 25 1 28 24 28 2 29 26 27 2 30 27 28 1 31 28 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 9 39 1 42 12 40 1 43 13 41 1 44 14 42 1 45 16 43 1 46 18 44 1 47 18 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 21 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 22 54 1 57 24 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 29 59 1 @PROPERTY_DATA Total_Score | 12.3386 Crash | -1.5053 Polar | 4.6542 FragIndex | 1 FragRMSD | 0.265 @MOLECULE BindingDB_22423 59 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.5840 42.3658 31.2055 C 2 C 20.3686 40.9860 31.0250 C 3 C 19.8392 40.4855 29.8224 C 4 C 19.4979 41.3579 28.7623 C 5 C 19.7522 42.7384 28.9307 C 6 C 20.2819 43.2377 30.1339 C 7 O 21.0092 42.7448 32.4569 O 8 C 21.5799 44.0436 32.6912 C 9 C 22.1916 44.1045 34.1138 C 10 N 23.4776 43.3497 34.2898 N 11 C 23.7719 43.0782 35.7268 C 12 C 23.5855 42.1000 33.4789 C 13 C 18.8826 40.8753 27.5906 C 14 C 17.6798 40.2234 27.6177 C 15 C 16.8649 40.2371 28.7684 C 16 C 15.6299 41.5158 30.4644 C 17 C 16.4787 41.4729 29.3455 C 18 C 16.3587 39.0434 29.3424 C 19 C 15.4993 39.0867 30.4566 C 20 C 15.1357 40.3229 31.0181 C 21 C 17.1084 39.5135 26.4504 C 22 C 19.6085 41.1060 26.4106 C 23 C 19.0571 41.8874 25.3652 C 24 C 19.7928 42.1530 24.1953 C 25 C 21.1054 41.6663 24.0604 C 26 C 21.6745 40.9035 25.0998 C 27 C 20.9331 40.6252 26.2633 C 28 O 21.8074 41.9351 22.9295 O 29 C 15.9523 40.2448 25.7096 C 30 Cl 15.5581 41.8276 26.3818 Cl 31 H 20.5763 40.3344 31.7848 H 32 H 19.6865 39.4769 29.7331 H 33 H 19.5137 43.4016 28.1904 H 34 H 20.4214 44.2450 30.2232 H 35 H 22.3532 44.2665 31.9492 H 36 H 20.7923 44.7985 32.6197 H 37 H 22.3847 45.1638 34.3195 H 38 H 21.4455 43.7609 34.8420 H 39 H 24.2222 43.9694 33.9656 H 40 H 23.7732 44.0069 36.3015 H 41 H 24.7624 42.6318 35.8419 H 42 H 23.0317 42.4011 36.1622 H 43 H 22.7663 41.4075 33.6969 H 44 H 24.5350 41.5953 33.6790 H 45 H 23.5778 42.3351 32.4143 H 46 H 15.3704 42.4171 30.8677 H 47 H 16.7980 42.3569 28.9400 H 48 H 16.6167 38.1306 28.9594 H 49 H 15.1408 38.2176 30.8630 H 50 H 14.5137 40.3545 31.8304 H 51 H 17.8604 39.2801 25.7009 H 52 H 16.7327 38.5435 26.7844 H 53 H 18.1219 42.2894 25.4556 H 54 H 19.3744 42.7157 23.4490 H 55 H 22.6305 40.5515 25.0135 H 56 H 21.3662 40.0666 27.0037 H 57 H 22.6371 42.3657 23.2293 H 58 H 16.2257 40.3795 24.6612 H 59 H 15.0492 39.6345 25.7383 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 2 31 1 34 3 32 1 35 5 33 1 36 6 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 12 44 1 47 12 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 23 53 1 56 24 54 1 57 26 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 29 59 1 @PROPERTY_DATA Total_Score | 11.5064 Crash | -1.6557 Polar | 4.6001 FragIndex | 1 FragRMSD | 0.103 @MOLECULE BindingDB_22424 62 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.4736 42.4114 31.2601 C 2 C 20.2395 43.2497 30.1447 C 3 C 19.8109 42.7134 28.9214 C 4 C 19.5989 41.3256 28.7757 C 5 C 19.9415 40.4751 29.8573 C 6 C 20.3705 41.0158 31.0895 C 7 O 20.6019 42.8696 32.5498 O 8 C 21.1279 44.1736 32.8648 C 9 C 22.6752 44.2009 33.0170 C 10 N 23.2795 43.5168 34.2110 N 11 C 22.8375 44.0622 35.5355 C 12 C 23.2113 42.0261 34.1659 C 13 C 18.9561 40.8272 27.6217 C 14 C 17.7494 40.1852 27.6597 C 15 C 17.0005 40.1015 28.8621 C 16 C 15.9894 38.7589 30.6695 C 17 C 16.7434 38.8485 29.4811 C 18 C 16.4950 41.2686 29.4979 C 19 C 15.7308 41.1785 30.6823 C 20 C 15.4680 39.9214 31.2646 C 21 C 17.1610 39.5047 26.4790 C 22 C 19.6631 41.0490 26.4282 C 23 C 19.0735 41.7668 25.3596 C 24 C 19.7979 42.0543 24.1903 C 25 C 21.1386 41.6447 24.0775 C 26 C 21.7511 40.9540 25.1414 C 27 C 21.0178 40.6559 26.3071 C 28 O 21.8268 41.9418 22.9473 O 29 C 15.9269 40.1786 25.7902 C 30 C 15.1811 41.3113 26.5616 C 31 Cl 15.9730 42.8809 26.3611 Cl 32 H 20.2999 44.2633 30.2129 H 33 H 19.5773 43.3563 28.1581 H 34 H 19.8183 39.4555 29.7760 H 35 H 20.5211 40.3859 31.8804 H 36 H 20.8250 44.9321 32.1417 H 37 H 20.6749 44.4804 33.8086 H 38 H 23.1320 43.8050 32.0994 H 39 H 22.9711 45.2530 33.0662 H 40 H 24.2796 43.7411 34.1419 H 41 H 22.9042 45.1522 35.5400 H 42 H 23.5059 43.6830 36.3159 H 43 H 21.8110 43.7636 35.7724 H 44 H 22.1766 41.6512 34.1593 H 45 H 23.7381 41.5879 35.0209 H 46 H 23.7141 41.6606 33.2633 H 47 H 15.8184 37.8436 31.0969 H 48 H 17.1198 37.9822 29.0804 H 49 H 16.6601 42.1913 29.0981 H 50 H 15.3680 42.0242 31.1182 H 51 H 14.9245 39.8567 32.1305 H 52 H 17.9323 39.3364 25.7234 H 53 H 16.8595 38.4941 26.7515 H 54 H 18.1143 42.1111 25.4362 H 55 H 19.3593 42.5768 23.4310 H 56 H 22.7270 40.6508 25.0668 H 57 H 21.4850 40.1584 27.0731 H 58 H 22.6595 42.3516 23.2407 H 59 H 16.2210 40.5513 24.8090 H 60 H 15.1945 39.3849 25.6018 H 61 H 14.1603 41.4204 26.1815 H 62 H 15.1044 41.0660 27.6217 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 12 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 @PROPERTY_DATA Total_Score | 10.3994 Crash | -2.9035 Polar | 4.6853 FragIndex | 1 FragRMSD | 0.213 @MOLECULE BindingDB_22425 60 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.6538 42.7248 30.8126 C 2 C 20.2600 43.4676 29.6793 C 3 C 19.6006 42.8330 28.6046 C 4 C 19.3782 41.4346 28.6181 C 5 C 19.8528 40.6880 29.7171 C 6 C 20.4556 41.3245 30.8139 C 7 O 21.0840 43.2657 32.0145 O 8 C 21.5826 44.6163 32.1332 C 9 C 23.0262 44.6189 32.7016 C 10 N 23.2897 43.8405 33.9500 N 11 C 22.5897 44.3287 35.1726 C 12 C 23.1217 42.3629 33.8129 C 13 C 18.7756 40.7873 27.5241 C 14 C 17.6258 40.0571 27.6488 C 15 C 16.7987 40.1658 28.7855 C 16 C 15.5704 41.5866 30.3757 C 17 C 16.3899 41.4435 29.2506 C 18 C 16.2913 39.0215 29.4767 C 19 C 15.4605 39.1662 30.6041 C 20 C 15.1103 40.4468 31.0677 C 21 C 17.1070 39.1727 26.5801 C 22 C 19.4632 40.9521 26.3098 C 23 C 18.8817 41.7162 25.2789 C 24 C 19.6377 42.0860 24.1463 C 25 C 20.9895 41.6946 24.0410 C 26 C 21.5610 40.8813 25.0412 C 27 C 20.8002 40.5131 26.1717 C 28 O 21.7226 42.0738 22.9688 O 29 C 15.7545 39.6634 25.9538 C 30 C 14.7435 38.7460 25.9998 C 31 N 13.8882 37.9762 26.0387 N 32 H 20.4161 44.4663 29.6215 H 33 H 19.2560 43.4131 27.8406 H 34 H 19.7452 39.6694 29.7247 H 35 H 20.7296 40.7625 31.6168 H 36 H 21.5589 45.1695 31.1820 H 37 H 20.9342 45.1733 32.8234 H 38 H 23.6928 44.2787 31.9047 H 39 H 23.2960 45.6511 32.9035 H 40 H 24.2825 43.9797 34.1078 H 41 H 22.6943 45.4089 35.2875 H 42 H 23.0052 43.8654 36.0709 H 43 H 21.5214 44.0906 35.1381 H 44 H 22.0717 42.1072 33.6476 H 45 H 23.4674 41.8525 34.7152 H 46 H 23.7127 41.9849 32.9791 H 47 H 15.3059 42.5210 30.6956 H 48 H 16.6865 42.2849 28.7482 H 49 H 16.5307 38.0774 29.1805 H 50 H 15.1133 38.3381 31.1033 H 51 H 14.5241 40.5571 31.8974 H 52 H 17.8273 39.0693 25.7661 H 53 H 17.0155 38.1584 26.9722 H 54 H 17.9121 42.0373 25.3375 H 55 H 19.2152 42.6470 23.4105 H 56 H 22.5254 40.5567 24.9614 H 57 H 21.2368 39.9351 26.8929 H 58 H 22.6099 42.3284 23.3150 H 59 H 15.3880 40.5655 26.4546 H 60 H 15.9117 39.9291 24.9036 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 3 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 12 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 29 60 1 @PROPERTY_DATA Total_Score | 12.3302 Crash | -2.0508 Polar | 4.1181 FragIndex | 1 FragRMSD | 0.253 @MOLECULE BindingDB_22426 63 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.9182 42.5631 31.2176 C 2 C 20.7266 41.1639 31.1615 C 3 C 20.1840 40.5628 30.0071 C 4 C 19.7524 41.3535 28.9135 C 5 C 19.9592 42.7580 28.9693 C 6 C 20.5444 43.3487 30.1078 C 7 O 21.3421 43.2457 32.3415 O 8 C 22.4684 42.7412 33.0904 C 9 C 22.7785 43.7474 34.2136 C 10 N 23.9099 43.3963 35.1247 N 11 C 24.0289 44.3678 36.2635 C 12 C 23.8854 41.9869 35.6256 C 13 C 19.1521 40.7506 27.7879 C 14 C 18.0814 39.9075 27.8799 C 15 C 17.3725 39.7794 29.0854 C 16 C 15.5743 40.5392 30.5841 C 17 C 16.3271 40.6798 29.4059 C 18 C 17.6772 38.7539 30.0233 C 19 C 16.9275 38.6168 31.2041 C 20 C 15.8729 39.5020 31.4913 C 21 C 17.7207 38.9613 26.8049 C 22 C 19.7819 41.0570 26.5742 C 23 C 19.1376 41.8579 25.6014 C 24 C 19.7863 42.1940 24.3987 C 25 C 21.1024 41.7497 24.1553 C 26 C 21.7567 40.9498 25.1151 C 27 C 21.1024 40.6025 26.3109 C 28 O 21.7234 42.0857 22.9919 O 29 C 16.2285 38.4933 26.6905 C 30 C 15.2851 39.4535 25.9087 C 31 C 15.2543 40.7583 26.3165 C 32 N 15.2263 41.8688 26.6227 N 33 H 20.9533 40.5640 31.9565 H 34 H 20.0877 39.5436 29.9899 H 35 H 19.6658 43.3633 28.2025 H 36 H 20.6775 44.3635 30.1350 H 37 H 22.1981 41.7821 33.5476 H 38 H 23.3462 42.6027 32.4434 H 39 H 23.0093 44.7064 33.7300 H 40 H 21.8640 43.9023 34.7929 H 41 H 24.7720 43.4995 34.5854 H 42 H 24.0633 45.4002 35.8903 H 43 H 24.9540 44.1927 36.8103 H 44 H 23.1857 44.2753 36.9525 H 45 H 22.9236 41.7554 36.0928 H 46 H 24.6831 41.8110 36.3503 H 47 H 24.0530 41.2948 34.7953 H 48 H 14.8028 41.1831 30.7915 H 49 H 16.0917 41.4489 28.7701 H 50 H 18.4256 38.0869 29.8330 H 51 H 17.1492 37.8671 31.8666 H 52 H 15.3378 39.4109 32.3508 H 53 H 17.9923 39.3503 25.8180 H 54 H 18.3523 38.0728 26.9396 H 55 H 18.1957 42.2192 25.7711 H 56 H 19.3075 42.7806 23.7068 H 57 H 22.7132 40.6215 24.9448 H 58 H 21.6029 40.0206 26.9946 H 59 H 22.6108 42.4063 23.2666 H 60 H 16.2285 37.5348 26.1552 H 61 H 15.7925 38.3001 27.6797 H 62 H 15.5777 39.4657 24.8469 H 63 H 14.2686 39.0576 25.9635 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 31 32 3 35 2 33 1 36 3 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 12 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 24 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 30 63 1 @PROPERTY_DATA Total_Score | 10.3857 Crash | -2.3462 Polar | 5.4541 FragIndex | 1 FragRMSD | 0.629 @MOLECULE BindingDB_22427 62 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.6893 42.7503 30.9816 C 2 C 20.4321 41.3527 30.9597 C 3 C 19.8344 40.7394 29.8441 C 4 C 19.4431 41.4959 28.7050 C 5 C 19.6914 42.8925 28.7410 C 6 C 20.3091 43.5014 29.8462 C 7 O 21.3045 43.4840 31.9677 O 8 C 21.0509 43.3539 33.4010 C 9 C 22.1936 44.0718 34.1846 C 10 N 23.4577 43.2807 34.4265 N 11 C 23.7277 42.9499 35.8582 C 12 C 23.6960 42.1177 33.5098 C 13 C 18.8328 40.8842 27.5818 C 14 C 17.6763 40.1424 27.6294 C 15 C 16.8563 40.1369 28.7770 C 16 C 15.5918 38.9255 30.5253 C 17 C 16.4343 38.9256 29.3949 C 18 C 16.4326 41.3493 29.3714 C 19 C 15.5977 41.3538 30.5063 C 20 C 15.1630 40.1440 31.0771 C 21 C 17.1382 39.3826 26.4622 C 22 C 19.5603 41.0306 26.3951 C 23 C 19.0143 41.7281 25.2890 C 24 C 19.7856 41.9665 24.1332 C 25 C 21.1244 41.5395 24.0777 C 26 C 21.6892 40.8647 25.1835 C 27 C 20.9088 40.5996 26.3280 C 28 O 21.8521 41.7835 22.9558 O 29 C 15.9251 40.0266 25.7318 C 30 N 15.2230 40.9760 26.4577 N 31 N 15.5729 42.0875 26.5789 N 32 N 15.9018 43.1969 26.6687 N 33 H 20.6990 40.7555 31.7448 H 34 H 19.7132 39.7213 29.8586 H 35 H 19.4136 43.4848 27.9609 H 36 H 20.4976 44.5039 29.8235 H 37 H 20.0803 43.8362 33.6112 H 38 H 20.9988 42.3062 33.7256 H 39 H 22.4972 44.9700 33.6267 H 40 H 21.7855 44.4193 35.1418 H 41 H 24.2159 43.9222 34.1372 H 42 H 23.6961 43.8602 36.4620 H 43 H 24.7243 42.5167 35.9580 H 44 H 22.9844 42.2405 36.2414 H 45 H 23.0346 41.2739 33.7461 H 46 H 24.7309 41.7865 33.5905 H 47 H 23.5143 42.4201 32.4718 H 48 H 15.3037 38.0423 30.9514 H 49 H 16.7343 38.0109 29.0242 H 50 H 16.7238 42.2471 28.9865 H 51 H 15.3054 42.2460 30.9168 H 52 H 14.5549 40.1541 31.8971 H 53 H 17.9384 39.1927 25.7325 H 54 H 16.8218 38.3824 26.7655 H 55 H 18.0682 42.1069 25.3325 H 56 H 19.3682 42.4679 23.3426 H 57 H 22.6559 40.5582 25.1540 H 58 H 21.3434 40.1277 27.1133 H 59 H 22.6704 42.2128 23.2820 H 60 H 16.2353 40.4380 24.7628 H 61 H 15.2092 39.2353 25.5157 H 62 H 16.5502 43.5442 26.0814 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 2 34 31 32 2 35 2 33 1 36 3 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 12 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 24 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 32 62 1 @PROPERTY_DATA Total_Score | 12.1704 Crash | -1.8286 Polar | 4.5857 FragIndex | 1 FragRMSD | 0.357 @MOLECULE BindingDB_22428 65 67 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.6880 42.5087 31.2515 C 2 C 20.4850 41.1152 31.1770 C 3 C 20.0074 40.5336 29.9959 C 4 C 19.6636 41.3277 28.8748 C 5 C 19.8855 42.7217 28.9537 C 6 C 20.3866 43.3082 30.1310 C 7 O 21.0554 43.1155 32.4336 O 8 C 22.3648 42.7607 32.9230 C 9 C 22.7594 43.7190 34.0730 C 10 N 23.0965 45.1173 33.6509 N 11 C 22.1212 45.7401 32.7049 C 12 C 23.3599 46.0016 34.8224 C 13 C 19.0973 40.7415 27.7193 C 14 C 17.9818 39.9553 27.7890 C 15 C 17.1123 40.0324 28.9084 C 16 C 15.8373 38.9763 30.7358 C 17 C 16.7025 38.8840 29.6210 C 18 C 16.5748 41.2868 29.3256 C 19 C 15.6957 41.3773 30.4266 C 20 C 15.3263 40.2249 31.1322 C 21 C 17.7542 38.8753 26.8001 C 22 C 19.7722 40.9962 26.5125 C 23 C 19.1207 41.6804 25.4502 C 24 C 19.8089 41.9915 24.2668 C 25 C 21.1690 41.6426 24.1273 C 26 C 21.8201 40.9404 25.1625 C 27 C 21.1282 40.6249 26.3426 C 28 O 21.8366 41.9659 22.9897 O 29 C 16.2898 38.3886 26.6201 C 30 C 15.3483 39.4302 25.9690 C 31 N 15.1914 40.5318 26.7946 N 32 N 15.0387 41.6232 26.4125 N 33 N 14.8942 42.7102 26.0257 N 34 H 20.6792 40.5332 31.9943 H 35 H 19.8942 39.5162 29.9689 H 36 H 19.6545 43.3323 28.1651 H 37 H 20.5136 44.3223 30.1749 H 38 H 22.3581 41.7329 33.2991 H 39 H 23.1176 42.8224 32.1300 H 40 H 21.9521 43.7356 34.8140 H 41 H 23.6370 43.2878 34.5615 H 42 H 23.9890 45.0449 33.1557 H 43 H 22.1508 45.2149 31.7482 H 44 H 22.3768 46.7821 32.5030 H 45 H 21.0973 45.7037 33.0955 H 46 H 22.4651 46.1266 35.4354 H 47 H 23.7008 46.9859 34.4962 H 48 H 24.1544 45.5801 35.4416 H 49 H 15.5541 38.1294 31.2447 H 50 H 17.0900 37.9688 29.4053 H 51 H 16.7833 42.1428 28.8014 H 52 H 15.3412 42.2936 30.7170 H 53 H 14.6812 40.2926 31.9230 H 54 H 18.1161 39.1282 25.7978 H 55 H 18.3475 38.0153 27.1244 H 56 H 18.1398 41.9601 25.5420 H 57 H 19.3282 42.4750 23.5133 H 58 H 22.7926 40.6665 25.0580 H 59 H 21.6222 40.1192 27.0840 H 60 H 22.6776 42.3838 23.2864 H 61 H 16.3110 37.4968 25.9749 H 62 H 15.8936 38.0774 27.5960 H 63 H 15.7625 39.7374 24.9976 H 64 H 14.3743 38.9669 25.8080 H 65 H 14.1012 42.9316 25.5692 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 31 32 2 35 32 33 2 36 2 34 1 37 3 35 1 38 5 36 1 39 6 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 11 44 1 47 11 45 1 48 12 46 1 49 12 47 1 50 12 48 1 51 16 49 1 52 17 50 1 53 18 51 1 54 19 52 1 55 20 53 1 56 21 54 1 57 21 55 1 58 23 56 1 59 24 57 1 60 26 58 1 61 27 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 30 63 1 66 30 64 1 67 33 65 1 @PROPERTY_DATA Total_Score | 12.1210 Crash | -2.5700 Polar | 4.7559 FragIndex | 1 FragRMSD | 0.356 @MOLECULE BindingDB_22429 66 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.7419 43.0400 31.0884 C 2 C 20.7839 41.6363 31.1737 C 3 C 20.4006 40.8446 30.0734 C 4 C 19.8887 41.4393 28.8914 C 5 C 19.8537 42.8528 28.8256 C 6 C 20.2716 43.6440 29.9091 C 7 O 21.0758 43.7861 32.1845 O 8 C 22.0991 44.7793 31.9711 C 9 C 22.3440 45.5433 33.2987 C 10 N 23.2161 44.8548 34.3093 N 11 C 23.4241 45.7230 35.5074 C 12 C 22.7686 43.4866 34.7105 C 13 C 19.3914 40.6757 27.8179 C 14 C 18.4411 39.7044 27.9714 C 15 C 17.9557 39.3555 29.2451 C 16 C 18.0133 37.8856 31.2144 C 17 C 18.4872 38.2461 29.9374 C 18 C 16.9104 40.0860 29.8660 C 19 C 16.3742 39.6747 31.1008 C 20 C 16.9358 38.5830 31.7831 C 21 C 17.9044 38.8916 26.8533 C 22 C 19.9922 40.9674 26.5806 C 23 C 21.3468 40.6251 26.3523 C 24 C 21.9831 40.9575 25.1417 C 25 C 21.2763 41.6281 24.1263 C 26 C 19.9271 41.9641 24.3354 C 27 C 19.2971 41.6533 25.5537 C 28 O 21.8792 41.9677 22.9621 O 29 C 16.3560 38.7065 26.7816 C 30 C 15.5491 39.8753 26.1483 C 31 S 15.8698 41.4716 26.9345 S 32 C 14.7723 42.5241 25.9577 C 33 H 21.0857 41.1966 32.0464 H 34 H 20.4819 39.8262 30.1460 H 35 H 19.5037 43.3224 27.9884 H 36 H 20.2211 44.6619 29.8331 H 37 H 23.0316 44.3282 31.6232 H 38 H 21.7631 45.4968 31.2178 H 39 H 22.8287 46.4882 33.0316 H 40 H 21.3750 45.7908 33.7394 H 41 H 24.1312 44.7357 33.8728 H 42 H 23.8017 46.7048 35.2120 H 43 H 24.1660 45.2804 36.1766 H 44 H 22.4923 45.8615 36.0612 H 45 H 21.7489 43.4961 35.0995 H 46 H 23.4302 43.0745 35.4765 H 47 H 22.8164 42.8084 33.8576 H 48 H 18.4484 37.1081 31.7235 H 49 H 19.2382 37.6929 29.5291 H 50 H 16.5342 40.9211 29.4162 H 51 H 15.5991 40.1846 31.5265 H 52 H 16.5870 38.3085 32.6989 H 53 H 18.2109 39.2655 25.8757 H 54 H 18.3462 37.8950 26.9341 H 55 H 21.8882 40.1415 27.0737 H 56 H 22.9674 40.7208 25.0009 H 57 H 19.4099 42.4560 23.6036 H 58 H 18.3325 41.9531 25.6973 H 59 H 22.6974 42.4470 23.2159 H 60 H 16.1581 37.8175 26.1747 H 61 H 15.9659 38.4957 27.7766 H 62 H 15.7909 39.9470 25.0845 H 63 H 14.4835 39.6532 26.2506 H 64 H 15.0210 42.4654 24.8945 H 65 H 14.9093 43.5526 26.3028 H 66 H 13.7324 42.2235 26.1165 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 31 32 1 35 2 33 1 36 3 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 12 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 24 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 30 63 1 66 32 64 1 67 32 65 1 68 32 66 1 @PROPERTY_DATA Total_Score | 9.3163 Crash | -4.2596 Polar | 4.8551 FragIndex | 1 FragRMSD | 0.771 @MOLECULE BindingDB_22434 60 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.6318 42.3785 31.0841 C 2 C 20.3130 43.2249 30.0018 C 3 C 19.7214 42.6918 28.8377 C 4 C 19.4280 41.3081 28.7347 C 5 C 19.7793 40.4678 29.8173 C 6 C 20.3776 40.9990 30.9743 C 7 O 21.0732 42.7970 32.3119 O 8 C 21.7287 44.0667 32.4637 C 9 C 22.2049 44.1519 33.9411 C 10 N 23.4439 43.3787 34.2809 N 11 C 23.5786 43.1783 35.7575 C 12 C 23.6396 42.1032 33.5274 C 13 C 18.8162 40.7661 27.5888 C 14 C 17.6368 40.0687 27.6432 C 15 C 16.8276 40.0888 28.8003 C 16 C 15.6206 41.3625 30.5191 C 17 C 16.4270 41.3241 29.3673 C 18 C 16.3799 38.8909 29.4155 C 19 C 15.5654 38.9311 30.5631 C 20 C 15.1858 40.1662 31.1161 C 21 C 17.0806 39.3385 26.4867 C 22 C 19.5312 40.9988 26.4003 C 23 C 20.8853 40.5926 26.2854 C 24 C 21.6336 40.9063 25.1364 C 25 C 21.0463 41.6275 24.0811 C 26 C 19.6975 42.0157 24.1740 C 27 C 18.9498 41.7162 25.3278 C 28 O 21.7663 41.9434 22.9754 O 29 C 15.8158 40.0072 25.8729 C 30 O 14.6625 39.1773 25.9787 O 31 H 20.4835 44.2298 30.0676 H 32 H 19.4773 43.3271 28.0724 H 33 H 19.6030 39.4579 29.7795 H 34 H 20.6027 40.3747 31.7543 H 35 H 22.5857 44.1538 31.7909 H 36 H 21.0125 44.8706 32.2516 H 37 H 22.4041 45.2112 34.1546 H 38 H 21.3675 43.8443 34.5889 H 39 H 24.2297 43.9773 34.0158 H 40 H 23.4689 44.1305 36.2963 H 41 H 24.5731 42.7814 36.0014 H 42 H 22.8211 42.4759 36.1306 H 43 H 22.7888 41.4241 33.6777 H 44 H 24.5642 41.6134 33.8507 H 45 H 23.7483 42.3255 32.4635 H 46 H 15.3561 42.2617 30.9219 H 47 H 16.7179 42.2109 28.9455 H 48 H 16.6575 37.9783 29.0456 H 49 H 15.2581 38.0620 31.0029 H 50 H 14.5996 40.1962 31.9526 H 51 H 17.8275 39.2206 25.7031 H 52 H 16.8414 38.3136 26.7763 H 53 H 21.3386 40.0717 27.0413 H 54 H 22.6129 40.6175 25.0781 H 55 H 19.2625 42.5421 23.4149 H 56 H 17.9855 42.0461 25.3923 H 57 H 22.6104 42.3195 23.3047 H 58 H 15.5845 40.9552 26.3615 H 59 H 15.9798 40.2195 24.8175 H 60 H 14.7321 38.5194 25.2535 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 2 31 1 34 3 32 1 35 5 33 1 36 6 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 12 44 1 47 12 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 23 53 1 56 24 54 1 57 26 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 30 60 1 @PROPERTY_DATA Total_Score | 12.6488 Crash | -1.3974 Polar | 5.6239 FragIndex | 1 FragRMSD | 0.152 @MOLECULE BindingDB_22435 63 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.8403 42.6447 30.9827 C 2 C 20.4620 43.4412 29.8842 C 3 C 19.8507 42.8531 28.7590 C 4 C 19.6018 41.4613 28.7136 C 5 C 19.9943 40.6714 29.8206 C 6 C 20.6052 41.2595 30.9431 C 7 O 21.2661 43.2016 32.1544 O 8 C 22.3808 44.1016 32.0922 C 9 C 22.6893 44.5823 33.5318 C 10 N 23.3886 43.5999 34.4257 N 11 C 23.2704 43.9711 35.8601 C 12 C 23.0208 42.1724 34.1818 C 13 C 19.0167 40.8649 27.5869 C 14 C 17.8898 40.0910 27.6500 C 15 C 17.1214 40.0435 28.8171 C 16 C 16.3382 38.8462 30.8075 C 17 C 17.1119 38.8865 29.6319 C 18 C 16.3854 41.1811 29.2374 C 19 C 15.6066 41.1332 30.4078 C 20 C 15.5929 39.9721 31.1987 C 21 C 17.4744 39.2376 26.5136 C 22 C 19.7055 41.0927 26.3935 C 23 C 21.0552 40.6905 26.2519 C 24 C 21.7823 41.0116 25.0889 C 25 C 21.1705 41.7397 24.0502 C 26 C 19.8220 42.1264 24.1699 C 27 C 19.0993 41.8165 25.3388 C 28 O 21.8672 42.0702 22.9353 O 29 C 16.2319 38.3153 26.6414 C 30 C 14.9166 38.9384 26.1172 C 31 O 13.8123 38.0813 26.3675 O 32 H 20.6013 44.4539 29.9071 H 33 H 19.5706 43.4558 27.9780 H 34 H 19.8392 39.6586 29.8202 H 35 H 20.8536 40.6737 31.7444 H 36 H 23.2693 43.6196 31.6752 H 37 H 22.1307 44.9684 31.4629 H 38 H 23.3282 45.4696 33.4606 H 39 H 21.7448 44.9034 33.9971 H 40 H 24.3831 43.6746 34.1925 H 41 H 23.5076 45.0275 36.0111 H 42 H 23.9797 43.3951 36.4598 H 43 H 22.2605 43.7862 36.2380 H 44 H 21.9487 42.0046 34.3084 H 45 H 23.5715 41.5116 34.8584 H 46 H 23.3077 41.8768 33.1740 H 47 H 16.3253 37.9994 31.3826 H 48 H 17.6507 38.0605 29.3664 H 49 H 16.3899 42.0344 28.6769 H 50 H 15.0595 41.9494 30.6884 H 51 H 15.0331 39.9425 32.0582 H 52 H 17.2804 39.8814 25.6460 H 53 H 18.3267 38.5996 26.2561 H 54 H 21.5212 40.1655 26.9963 H 55 H 22.7566 40.7220 25.0059 H 56 H 19.3734 42.6540 23.4187 H 57 H 18.1301 42.1371 25.4164 H 58 H 22.7142 42.4554 23.2671 H 59 H 16.4148 37.3918 26.0743 H 60 H 16.0963 38.0153 27.6825 H 61 H 14.7329 39.8958 26.6012 H 62 H 14.9861 39.1072 25.0405 H 63 H 13.6611 37.6037 25.5253 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 12 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 65 31 63 1 @PROPERTY_DATA Total_Score | 11.6722 Crash | -2.5512 Polar | 5.3443 FragIndex | 1 FragRMSD | 0.522 @MOLECULE BindingDB_22436 66 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C 20.2425 42.4306 31.4534 C 2 C 19.7592 43.2861 30.4382 C 3 C 19.4381 42.7860 29.1653 C 4 C 19.5163 41.3959 28.9041 C 5 C 20.0218 40.5401 29.9153 C 6 C 20.3801 41.0539 31.1746 C 7 O 20.3989 42.8579 32.7548 O 8 C 21.0104 44.1430 32.9958 C 9 C 22.5604 44.1202 33.0380 C 10 N 23.2333 43.4923 34.2238 N 11 C 22.9243 44.1334 35.5321 C 12 C 23.1298 42.0063 34.2820 C 13 C 18.9655 40.8699 27.7284 C 14 C 17.7865 40.1783 27.7296 C 15 C 16.9212 40.1896 28.8533 C 16 C 15.5066 39.0258 30.5035 C 17 C 16.4374 38.9930 29.4466 C 18 C 16.4411 41.4158 29.3751 C 19 C 15.5257 41.4524 30.4392 C 20 C 15.0533 40.2563 31.0023 C 21 C 17.3243 39.3810 26.5713 C 22 C 19.7216 41.1004 26.5751 C 23 C 20.8435 40.2903 26.2718 C 24 C 21.5850 40.5105 25.0911 C 25 C 21.2099 41.5317 24.1943 C 26 C 20.1046 42.3468 24.4908 C 27 C 19.3839 42.1491 25.6839 C 28 O 21.8963 41.7384 23.0376 O 29 C 16.1055 39.9724 25.7986 C 30 C 16.2346 41.4708 25.3868 C 31 C 15.3842 42.4795 26.1966 C 32 O 16.1098 43.6691 26.4730 O 33 H 19.5788 44.2686 30.6347 H 34 H 19.0565 43.4280 28.4648 H 35 H 20.0883 39.5286 29.7604 H 36 H 20.6881 40.4093 31.9093 H 37 H 20.6955 44.8772 32.2535 H 38 H 20.6312 44.4994 33.9534 H 39 H 22.9237 43.6345 32.1286 H 40 H 22.9041 45.1571 32.9747 H 41 H 24.2193 43.6936 34.0680 H 42 H 23.0668 45.2125 35.4729 H 43 H 23.6084 43.7583 36.2958 H 44 H 21.9044 43.9349 35.8597 H 45 H 22.1135 41.6957 34.5231 H 46 H 23.8012 41.6103 35.0456 H 47 H 23.4274 41.5540 33.3357 H 48 H 15.1588 38.1531 30.9094 H 49 H 16.7602 38.0806 29.1219 H 50 H 16.7472 42.3052 28.9862 H 51 H 15.2042 42.3551 30.7942 H 52 H 14.3839 40.2765 31.7745 H 53 H 18.1117 39.1847 25.8437 H 54 H 17.0389 38.3901 26.9294 H 55 H 21.1210 39.5344 26.9064 H 56 H 22.3974 39.9266 24.8821 H 57 H 19.8358 43.0924 23.8419 H 58 H 18.6134 42.7777 25.8935 H 59 H 22.8432 41.7369 23.2973 H 60 H 15.9961 39.3822 24.8852 H 61 H 15.1835 39.8127 26.3640 H 62 H 17.2725 41.7964 25.4170 H 63 H 15.9405 41.5470 24.3436 H 64 H 14.5044 42.7515 25.6058 H 65 H 15.0414 42.0479 27.1438 H 66 H 15.6436 44.0766 27.2357 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 31 32 1 35 2 33 1 36 3 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 12 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 24 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 30 63 1 66 31 64 1 67 31 65 1 68 32 66 1 @PROPERTY_DATA Total_Score | 9.5064 Crash | -4.2832 Polar | 4.5246 FragIndex | 1 FragRMSD | 0.288