@MOLECULE BindingDB_13492 62 66 0 0 0 SMALL NO_CHARGES @ATOM 1 C 17.2383 -2.8070 -4.3974 C 2 C 16.3905 -3.7055 -3.7208 C 3 C 16.1689 -3.5858 -2.3364 C 4 C 16.7578 -2.5418 -1.5859 C 5 C 17.5712 -1.6126 -2.2731 C 6 C 17.8163 -1.7495 -3.6549 C 7 C 16.4839 -2.4276 -0.1186 C 8 C 17.1407 -1.3931 1.9541 C 9 C 17.6867 -2.1030 0.8151 C 10 N 15.9333 -0.9062 1.8200 N 11 O 15.3042 0.1371 -0.5577 O 12 O 17.7605 -1.2402 3.0041 O 13 C 17.4272 -2.9325 -5.8715 C 14 C 18.4933 -3.9615 -6.4007 C 15 C 19.0217 -4.8660 -5.3579 C 16 C 19.2974 -6.5472 -4.0112 C 17 C 20.1551 -5.5177 -3.6340 C 18 C 20.1052 -7.8970 -2.1680 C 19 C 19.2540 -7.7520 -3.2798 C 20 C 21.0066 -5.6462 -2.5274 C 21 C 20.9791 -6.8506 -1.7899 C 22 N 19.9746 -4.4919 -4.4761 N 23 N 18.6258 -6.1227 -5.0840 N 24 N 17.9926 -4.6841 -7.5471 N 25 S 15.2460 -1.1940 0.3168 S 26 O 13.8439 -1.9293 0.4821 O 27 C 17.9930 -4.2271 -8.7989 C 28 O 18.4426 -3.1172 -9.0617 O 29 C 17.4914 -5.0400 -9.8998 C 30 C 18.4024 -6.2673 -10.1892 C 31 C 18.1949 -6.8357 -11.5491 C 32 C 17.8412 -7.8976 -14.1536 C 33 C 18.5090 -6.6746 -13.9797 C 34 C 18.6849 -6.1472 -12.6865 C 35 C 17.5320 -8.0717 -11.7407 C 36 C 17.3541 -8.5962 -13.0363 C 37 H 15.9215 -4.4605 -4.2285 H 38 H 15.5597 -4.2658 -1.8798 H 39 H 17.9927 -0.8249 -1.7747 H 40 H 18.4237 -1.0676 -4.1208 H 41 H 16.0685 -3.3772 0.2400 H 42 H 18.1791 -3.0264 1.1313 H 43 H 18.4335 -1.4683 0.3346 H 44 H 15.4536 -0.4775 2.5450 H 45 H 16.4527 -3.1834 -6.2911 H 46 H 17.6835 -1.9527 -6.2845 H 47 H 19.3689 -3.3908 -6.7370 H 48 H 20.0935 -8.7627 -1.6236 H 49 H 18.6188 -8.5040 -3.5557 H 50 H 21.6353 -4.8849 -2.2623 H 51 H 21.5948 -6.9637 -0.9835 H 52 H 17.9487 -6.6232 -5.5647 H 53 H 17.5876 -5.5568 -7.3920 H 54 H 16.4807 -5.3817 -9.6591 H 55 H 17.4158 -4.4264 -10.8025 H 56 H 19.4541 -5.9766 -10.0964 H 57 H 18.2127 -7.0246 -9.4217 H 58 H 17.7122 -8.2798 -15.0934 H 59 H 18.8667 -6.1639 -14.7915 H 60 H 19.1751 -5.2554 -12.5786 H 61 H 17.1608 -8.5891 -10.9407 H 62 H 16.8679 -9.4873 -13.1624 H @BOND 1 1 2 1 2 1 6 2 3 1 13 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 7 1 8 5 6 1 9 7 9 1 10 7 25 1 11 8 9 1 12 8 10 1 13 8 12 2 14 10 25 1 15 11 25 2 16 14 13 1 17 14 15 1 18 14 24 1 19 15 22 2 20 15 23 1 21 16 17 2 22 16 19 1 23 16 23 1 24 17 20 1 25 17 22 1 26 18 19 2 27 18 21 1 28 20 21 2 29 24 27 am 30 25 26 2 31 27 28 2 32 27 29 1 33 29 30 1 34 30 31 1 35 31 34 2 36 31 35 1 37 32 33 2 38 32 36 1 39 33 34 1 40 35 36 2 41 2 37 1 42 3 38 1 43 5 39 1 44 6 40 1 45 7 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 13 45 1 50 13 46 1 51 14 47 1 52 18 48 1 53 19 49 1 54 20 50 1 55 21 51 1 56 23 52 1 57 24 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 32 58 1 63 33 59 1 64 34 60 1 65 35 61 1 66 36 62 1 @PROPERTY_DATA Total_Score | 9.3994 Crash | -2.4647 Polar | 5.2592 FragIndex | 1 FragRMSD | 0.703