@MOLECULE BindingDB_13439 57 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C -18.0346 44.9476 48.3383 C 2 C -18.9380 45.7545 47.6260 C 3 C -19.2678 47.0476 48.0821 C 4 C -18.5926 47.5512 49.2215 C 5 N -20.2347 47.7106 47.3842 N 6 O -19.8745 50.3881 47.0536 O 7 S -20.9077 49.2239 47.7150 S 8 O -22.4087 49.3619 46.9498 O 9 O -21.0596 49.5142 49.3756 O 10 C -17.6585 46.7615 49.9321 C 11 C -17.4218 45.4356 49.5115 C 12 C -16.9463 47.3127 51.1208 C 13 C -16.6531 44.5466 50.4039 C 14 C -15.4578 45.2811 51.0690 C 15 N -15.8819 46.5090 51.7369 N 16 C -14.3331 45.4970 50.1513 C 17 O -13.6586 44.5202 49.8602 O 18 N -13.9161 46.7058 49.7939 N 19 C -12.7342 47.0280 49.0570 C 20 C -15.2516 46.9743 52.8443 C 21 O -15.5902 48.0650 53.2903 O 22 C -12.9001 45.9065 53.0061 C 23 C -14.2544 46.2778 53.6741 C 24 C -11.9699 45.0342 53.9014 C 25 C -11.0120 44.1103 53.1007 C 26 C -10.0469 44.8506 52.2506 C 27 C -9.0747 45.6807 52.8517 C 28 C -8.1575 46.3976 52.0633 C 29 C -8.2130 46.3108 50.6606 C 30 C -9.1736 45.4856 50.0487 C 31 C -10.0835 44.7527 50.8367 C 32 H -17.8635 43.9895 48.0237 H 33 H -19.3865 45.3694 46.7902 H 34 H -18.7702 48.5039 49.5410 H 35 H -20.6022 47.2540 46.6099 H 36 H -16.5104 48.2702 50.8186 H 37 H -17.7123 47.5141 51.8763 H 38 H -17.3402 44.2268 51.1920 H 39 H -16.3220 43.6431 49.8915 H 40 H -15.1330 44.5624 51.8260 H 41 H -14.4553 47.4639 50.0672 H 42 H -12.1188 46.1559 48.8064 H 43 H -12.1313 47.7194 49.6514 H 44 H -13.0240 47.5275 48.1333 H 45 H -13.0903 45.3293 52.1057 H 46 H -12.3677 46.8192 52.7290 H 47 H -14.0158 46.8884 54.5526 H 48 H -14.7181 45.3699 54.0618 H 49 H -11.3938 45.6876 54.5655 H 50 H -12.5871 44.3875 54.5319 H 51 H -10.4485 43.4854 53.8028 H 52 H -11.6164 43.4248 52.4998 H 53 H -9.0239 45.7647 53.8698 H 54 H -7.4515 46.9836 52.5170 H 55 H -7.5535 46.8397 50.0842 H 56 H -9.2003 45.4171 49.0288 H 57 H -10.7736 44.1514 50.3757 H @BOND 1 1 2 1 2 1 11 2 3 2 3 2 4 3 4 1 5 3 5 1 6 4 10 2 7 5 7 1 8 6 7 1 9 7 8 2 10 7 9 2 11 10 11 1 12 10 12 1 13 11 13 1 14 12 15 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 20 am 19 16 17 2 20 16 18 am 21 18 19 1 22 20 21 2 23 20 23 1 24 22 23 1 25 22 24 1 26 24 25 1 27 25 26 1 28 26 27 2 29 26 31 1 30 27 28 1 31 28 29 2 32 29 30 1 33 30 31 2 34 1 32 1 35 2 33 1 36 4 34 1 37 5 35 1 38 12 36 1 39 12 37 1 40 13 38 1 41 13 39 1 42 14 40 1 43 18 41 1 44 19 42 1 45 19 43 1 46 19 44 1 47 22 45 1 48 22 46 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 27 53 1 56 28 54 1 57 29 55 1 58 30 56 1 59 31 57 1 @PROPERTY_DATA Total_Score | 3.6188 Crash | -4.3380 Polar | 2.7562 FragIndex | 1 FragRMSD | 1.456