@MOLECULE BindingDB_22436 66 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.4917 59.8459 -11.1732 C 2 C -15.1410 59.6506 -9.9431 C 3 C -16.2824 58.8409 -9.8583 C 4 C -16.8324 58.2097 -11.0042 C 5 C -16.1740 58.4201 -12.2480 C 6 C -15.0064 59.2231 -12.3302 C 7 O -13.3143 60.5439 -11.1716 O 8 C -13.2981 61.8477 -11.8156 C 9 C -12.7822 61.7272 -13.2783 C 10 N -11.7114 62.7222 -13.6109 N 11 C -10.4804 62.5570 -12.7575 C 12 C -11.3558 62.7083 -15.0604 C 13 C -18.0034 57.4364 -10.8846 C 14 C -18.0622 56.0866 -11.1260 C 15 C -16.8900 55.3379 -11.3565 C 16 C -15.6860 53.5330 -12.5338 C 17 C -16.8292 54.3480 -12.3757 C 18 C -15.7782 55.4615 -10.4829 C 19 C -14.6323 54.6484 -10.6464 C 20 C -14.5871 53.6742 -11.6601 C 21 C -19.3198 55.2938 -11.1342 C 22 C -19.1357 58.1794 -10.4873 C 23 C -19.6668 59.1992 -11.3114 C 24 C -20.7477 59.9919 -10.8773 C 25 C -21.3293 59.7749 -9.6133 C 26 C -20.7920 58.7868 -8.7753 C 27 C -19.7099 57.9916 -9.2052 C 28 O -22.4048 60.4875 -9.1866 O 29 C -19.3991 54.1063 -10.1211 C 30 C -19.2290 54.4920 -8.6255 C 31 C -18.3719 53.4453 -7.8647 C 32 O -19.0631 52.8969 -6.7462 O 33 H -14.7776 60.0954 -9.0996 H 34 H -16.7006 58.6920 -8.9366 H 35 H -16.5391 57.9937 -13.1061 H 36 H -14.5334 59.3381 -13.2294 H 37 H -14.2883 62.3265 -11.7855 H 38 H -12.6250 62.4866 -11.2195 H 39 H -12.3962 60.7148 -13.4573 H 40 H -13.6374 61.9013 -13.9319 H 41 H -12.0972 63.6541 -13.4344 H 42 H -10.7558 62.6026 -11.6853 H 43 H -9.7546 63.3724 -12.9584 H 44 H -9.9924 61.5847 -12.9499 H 45 H -10.9669 61.7384 -15.3747 H 46 H -10.6086 63.4733 -15.2885 H 47 H -12.2375 62.9399 -15.6618 H 48 H -15.6551 52.8289 -13.2748 H 49 H -17.6149 54.2193 -13.0170 H 50 H -15.7916 56.1321 -9.7127 H 51 H -13.8424 54.7587 -10.0006 H 52 H -13.7682 53.0796 -11.7638 H 53 H -20.2067 55.9004 -10.9729 H 54 H -19.4344 54.8610 -12.1330 H 55 H -19.2551 59.3906 -12.2304 H 56 H -21.1179 60.7160 -11.4980 H 57 H -21.1854 58.6408 -7.8403 H 58 H -19.3250 57.3007 -8.5508 H 59 H -22.1852 61.4299 -9.3308 H 60 H -20.3720 53.6086 -10.2386 H 61 H -18.6379 53.3623 -10.4067 H 62 H -18.7076 55.4600 -8.5605 H 63 H -20.2177 54.6024 -8.1682 H 64 H -18.0960 52.6247 -8.5263 H 65 H -17.4508 53.9182 -7.5203 H 66 H -18.6388 52.0220 -6.6029 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 | 8.4224 Crash | -6.2915 Polar | 4.3180 FragIndex | 1 FragRMSD | 0.291