@MOLECULE BindingDB_91830 61 66 0 0 0 SMALL NO_CHARGES @ATOM 1 O 7.5532 6.8099 -16.4125 O 2 C 7.0349 7.0129 -17.7270 C 3 C 5.8184 6.0808 -17.9706 C 4 C 5.1624 6.3391 -19.3478 C 5 C 4.7638 7.8310 -19.5720 C 6 N 3.6114 8.3608 -18.8865 N 7 C 2.4420 7.7542 -18.6972 C 8 C 1.2619 8.4540 -18.9148 C 9 C 0.0756 8.1816 -18.1747 C 10 C -1.1376 8.7980 -18.5510 C 11 C -2.4787 8.6825 -17.9313 C 12 C -3.2563 9.5468 -18.8413 C 13 C -2.4636 10.0719 -19.8328 C 14 N -3.1769 10.8709 -20.6338 N 15 N -4.3886 10.8881 -20.1631 N 16 C -4.5147 10.1079 -19.0623 C 17 C -5.7064 10.0082 -18.3081 C 18 C -5.8512 9.1084 -17.2255 C 19 C -7.0779 9.0213 -16.5318 C 20 C -8.1774 9.8426 -16.8826 C 21 C -9.4471 9.7345 -16.2415 C 22 C -10.1870 10.8894 -15.8648 C 23 C -11.5068 10.7961 -15.4031 C 24 C -12.1420 9.5396 -15.2947 C 25 O -13.4437 9.4941 -14.9118 O 26 C -11.4044 8.3749 -15.6193 C 27 C -10.0794 8.4679 -16.0841 C 28 C -8.0049 10.7543 -17.9488 C 29 C -6.7965 10.8407 -18.6535 C 30 C -1.1704 9.6439 -19.6628 C 31 C -0.0250 9.9350 -20.4095 C 32 C 1.1948 9.3435 -20.0241 C 33 O 2.3669 6.5392 -18.5845 O 34 C 5.9949 8.7538 -19.2912 C 35 C 6.6335 8.5027 -17.8983 C 36 H 7.8945 5.8852 -16.4167 H 37 H 7.8231 6.7705 -18.4543 H 38 H 6.1498 5.0381 -17.9250 H 39 H 5.0747 6.2266 -17.1884 H 40 H 4.3044 5.6791 -19.4684 H 41 H 5.8746 6.0550 -20.1248 H 42 H 4.5420 7.9363 -20.6376 H 43 H 3.5610 9.3277 -18.8641 H 44 H 0.0924 7.5465 -17.3739 H 45 H -2.8422 7.6554 -17.9566 H 46 H -2.4866 9.0716 -16.9116 H 47 H -5.0830 8.4819 -16.9599 H 48 H -7.1585 8.3501 -15.7641 H 49 H -9.7633 11.8178 -15.9547 H 50 H -12.0270 11.6445 -15.1794 H 51 H -13.7256 8.5657 -15.0464 H 52 H -11.8594 7.4541 -15.5711 H 53 H -9.5972 7.6083 -16.3824 H 54 H -8.7779 11.3545 -18.2507 H 55 H -6.7222 11.5152 -19.4205 H 56 H -0.0713 10.5495 -21.2245 H 57 H 2.0216 9.5326 -20.6004 H 58 H 5.6957 9.8114 -19.3582 H 59 H 6.7533 8.5895 -20.0723 H 60 H 5.9253 8.7843 -17.1140 H 61 H 7.5217 9.1305 -17.7890 H @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 am 7 7 8 1 8 8 9 ar 9 9 10 ar 10 10 11 1 11 11 12 1 12 12 13 ar 13 13 14 ar 14 14 15 ar 15 15 16 ar 16 12 16 ar 17 16 17 1 18 17 18 ar 19 18 19 ar 20 19 20 ar 21 20 21 1 22 21 22 ar 23 22 23 ar 24 23 24 ar 25 24 25 1 26 24 26 ar 27 26 27 ar 28 21 27 ar 29 20 28 ar 30 28 29 ar 31 17 29 ar 32 10 30 ar 33 13 30 1 34 30 31 ar 35 31 32 ar 36 8 32 ar 37 7 33 2 38 5 34 1 39 34 35 1 40 2 35 1 41 1 36 1 42 2 37 1 43 3 38 1 44 3 39 1 45 4 40 1 46 4 41 1 47 5 42 1 48 6 43 1 49 9 44 1 50 11 45 1 51 11 46 1 52 18 47 1 53 19 48 1 54 22 49 1 55 23 50 1 56 25 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 29 55 1 61 31 56 1 62 32 57 1 63 34 58 1 64 34 59 1 65 35 60 1 66 35 61 1 @PROPERTY_DATA Total_Score | 7.6492 Crash | -0.7992 Polar | 3.2897 FragIndex | 1 FragRMSD | 1.139