@MOLECULE BindingDB_22429 66 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.0701 59.1452 -11.6641 C 2 C -14.6105 59.1680 -10.3692 C 3 C -15.8939 58.6468 -10.1195 C 4 C -16.6501 58.0446 -11.1563 C 5 C -16.1177 58.0638 -12.4681 C 6 C -14.8358 58.5911 -12.7172 C 7 O -12.7562 59.5028 -11.8113 O 8 C -12.3959 60.5292 -12.7527 C 9 C -12.7257 61.9806 -12.3066 C 10 N -11.8470 62.6041 -11.2675 N 11 C -12.1107 62.1340 -9.8749 C 12 C -10.3830 62.6007 -11.5895 C 13 C -17.8477 57.3651 -10.8843 C 14 C -18.0038 56.0220 -11.1121 C 15 C -16.8704 55.1982 -11.2983 C 16 C -15.6596 53.4197 -12.5000 C 17 C -16.8110 54.2170 -12.3223 C 18 C -15.7523 55.3250 -10.4322 C 19 C -14.5967 54.5460 -10.6216 C 20 C -14.5507 53.5853 -11.6474 C 21 C -19.3152 55.3315 -11.1209 C 22 C -18.8711 58.1719 -10.3945 C 23 C -19.1501 58.2188 -9.0068 C 24 C -20.2385 58.9693 -8.5236 C 25 C -21.0802 59.6609 -9.4118 C 26 C -20.7918 59.6432 -10.7927 C 27 C -19.6893 58.9166 -11.2778 C 28 O -22.1919 60.2633 -8.9387 O 29 C -19.5578 54.3347 -9.9424 C 30 C -19.5563 54.9621 -8.5217 C 31 S -20.8250 56.2415 -8.2670 S 32 C -22.2309 55.2366 -7.7054 C 33 H -14.0569 59.5134 -9.5842 H 34 H -16.2260 58.6428 -9.1569 H 35 H -16.6387 57.6496 -13.2446 H 36 H -14.4523 58.5408 -13.6597 H 37 H -11.3199 60.4545 -12.9132 H 38 H -12.8755 60.3288 -13.7120 H 39 H -12.6695 62.6113 -13.1964 H 40 H -13.7678 62.0169 -11.9832 H 41 H -12.1065 63.5981 -11.2646 H 42 H -13.1836 62.2205 -9.6497 H 43 H -11.5662 62.7576 -9.1587 H 44 H -11.7938 61.0944 -9.7356 H 45 H -9.9609 61.5996 -11.4963 H 46 H -9.8472 63.2662 -10.9081 H 47 H -10.2201 62.9619 -12.6095 H 48 H -15.6225 52.7320 -13.2556 H 49 H -17.5846 54.1004 -12.9760 H 50 H -15.7508 56.0073 -9.6724 H 51 H -13.7873 54.6793 -10.0084 H 52 H -13.7082 53.0156 -11.7883 H 53 H -20.1424 56.0389 -11.1469 H 54 H -19.4029 54.7706 -12.0573 H 55 H -18.5423 57.7398 -8.3418 H 56 H -20.4546 58.9558 -7.5204 H 57 H -21.3999 60.1388 -11.4451 H 58 H -19.5005 58.9163 -12.2810 H 59 H -22.0835 61.2110 -9.1634 H 60 H -20.5156 53.8281 -10.1053 H 61 H -18.7853 53.5542 -9.9844 H 62 H -19.6680 54.1566 -7.7922 H 63 H -18.5758 55.4143 -8.3501 H 64 H -22.4819 54.4631 -8.4317 H 65 H -23.0882 55.8865 -7.5890 H 66 H -22.0041 54.7929 -6.7380 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 32 64 1 67 32 65 1 68 32 66 1 @PROPERTY_DATA Total_Score | 6.3363 Crash | -7.6195 Polar | 3.2707 FragIndex | 1 FragRMSD | 0.293