@MOLECULE BindingDB_19569 67 70 0 0 0 SMALL NO_CHARGES @ATOM 1 C -21.7877 -1.0713 36.5543 C 2 C -22.1580 -2.3257 36.0264 C 3 C -21.8319 -3.4926 36.7594 C 4 C -21.1252 -3.4036 37.9747 C 5 C -20.7473 -2.1507 38.4818 C 6 C -21.0601 -0.9823 37.7546 C 7 O -20.0379 -2.0716 39.6492 O 8 C -20.8502 -1.7700 40.7944 C 9 N -22.8775 -2.3357 34.8746 N 10 C -22.3424 -2.4873 33.5523 C 11 C -21.6278 -3.7951 33.1307 C 12 N -22.2154 -5.0639 33.4311 N 13 C -23.4024 -5.3793 33.9508 C 14 O -24.2452 -4.5440 34.2387 O 15 C -23.7578 -6.7897 34.0962 C 16 N -24.3457 -6.9964 35.3930 N 17 C -23.7380 -7.4529 36.4753 C 18 O -22.5248 -7.6132 36.4896 O 19 C -24.7430 -7.2319 32.9736 C 20 C -25.2304 -8.7343 32.8789 C 21 C -24.5470 -9.5302 31.7205 C 22 C -25.2078 -9.6117 34.1705 C 23 C -23.8027 -10.1609 34.5446 C 24 C -23.1395 -10.8891 33.3592 C 25 C -23.1183 -9.9995 32.0943 C 26 C -24.4862 -7.7685 37.5672 C 27 C -24.0651 -8.4858 38.6155 C 28 C -25.0886 -8.5793 39.4861 C 29 C -27.3776 -7.7873 39.5419 C 30 C -27.5458 -8.4049 40.7967 C 31 C -26.4811 -9.1186 41.3960 C 32 C -25.2312 -9.1962 40.7394 C 33 C -26.1343 -7.8858 38.8931 C 34 O -25.7723 -7.3774 37.6840 O 35 Cl -26.7003 -9.8886 42.8860 Cl 36 H -22.0088 -0.2121 36.0484 H 37 H -22.1578 -4.4058 36.4551 H 38 H -20.9172 -4.2576 38.5013 H 39 H -20.7891 -0.0667 38.1174 H 40 H -21.3386 -0.7965 40.6956 H 41 H -20.2018 -1.7352 41.6674 H 42 H -21.6083 -2.5404 40.9589 H 43 H -23.6504 -1.7529 34.8839 H 44 H -23.1537 -2.3034 32.8541 H 45 H -21.6291 -1.6677 33.4121 H 46 H -21.5143 -3.7577 32.0448 H 47 H -20.6131 -3.7901 33.5365 H 48 H -21.6524 -5.8163 33.1870 H 49 H -22.8614 -7.4023 34.0105 H 50 H -25.3088 -6.8850 35.4395 H 51 H -25.6338 -6.6017 33.0624 H 52 H -24.2966 -6.9594 32.0125 H 53 H -26.2838 -8.6718 32.5856 H 54 H -25.1576 -10.4088 31.4816 H 55 H -24.5016 -8.9285 30.8149 H 56 H -25.6442 -9.0729 35.0111 H 57 H -25.8529 -10.4787 33.9913 H 58 H -23.1348 -9.3596 34.8404 H 59 H -23.9032 -10.8597 35.3952 H 60 H -22.1128 -11.1376 33.6288 H 61 H -23.6782 -11.8179 33.1513 H 62 H -22.6912 -10.5635 31.2629 H 63 H -22.4829 -9.1265 32.2681 H 64 H -23.1684 -8.8974 38.7447 H 65 H -28.1469 -7.2748 39.1089 H 66 H -28.4496 -8.3393 41.2751 H 67 H -24.4444 -9.6969 41.1619 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 9 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 7 1 9 7 8 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 am 14 13 14 2 15 13 15 1 16 15 16 1 17 15 19 1 18 16 17 am 19 17 18 2 20 17 26 1 21 19 20 1 22 20 21 1 23 20 22 1 24 21 25 1 25 22 23 1 26 23 24 1 27 24 25 1 28 26 27 2 29 26 34 1 30 27 28 1 31 28 32 2 32 28 33 1 33 29 30 1 34 29 33 2 35 30 31 2 36 31 32 1 37 31 35 1 38 33 34 1 39 1 36 1 40 3 37 1 41 4 38 1 42 6 39 1 43 8 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 11 47 1 51 12 48 1 52 15 49 1 53 16 50 1 54 19 51 1 55 19 52 1 56 20 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 23 58 1 62 23 59 1 63 24 60 1 64 24 61 1 65 25 62 1 66 25 63 1 67 27 64 1 68 29 65 1 69 30 66 1 70 32 67 1 @PROPERTY_DATA Total_Score | 7.2833 Crash | -2.8814 Polar | 2.4054 FragIndex | 1 FragRMSD | 1.429