@MOLECULE BindingDB_14250 28 29 0 0 0 SMALL NO_CHARGES @ATOM 1 C 44.8703 15.3222 1.2617 C 2 C 45.7103 14.8828 2.3013 C 3 C 46.0970 13.5259 2.1880 C 4 C 45.6261 12.8618 1.0493 C 5 S 44.6646 13.9928 0.1853 S 6 O 46.0525 15.6471 3.3779 O 7 C 47.3277 16.3124 3.2688 C 8 C 47.7320 16.8803 4.5667 C 9 O 49.0193 17.2649 4.7310 O 10 O 46.8294 17.4940 5.3648 O 11 C 44.2645 16.5773 1.0795 C 12 O 44.4038 17.5781 1.9689 O 13 O 43.4418 16.7922 0.0315 O 14 Br 47.0679 12.6658 3.5238 Br 15 C 45.9040 11.5424 0.6222 C 16 C 45.1553 9.3100 -0.0626 C 17 C 44.8596 10.6113 0.3892 C 18 C 47.2391 11.1432 0.3918 C 19 C 47.5266 9.8436 -0.0704 C 20 C 46.4836 8.9250 -0.3058 C 21 O 46.7934 7.6914 -0.7549 O 22 H 48.1059 15.6044 2.9633 H 23 H 47.2755 17.1117 2.5337 H 24 H 44.3938 8.6445 -0.2122 H 25 H 43.8831 10.8748 0.5598 H 26 H 48.0121 11.8045 0.5315 H 27 H 48.4971 9.5742 -0.2472 H 28 H 46.0712 7.4234 -1.3781 H @BOND 1 1 2 2 2 1 5 1 3 1 11 1 4 2 3 1 5 2 6 1 6 3 4 2 7 3 14 1 8 4 5 1 9 4 15 1 10 6 7 1 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 1 16 15 17 1 17 15 18 2 18 16 17 2 19 16 20 1 20 18 19 1 21 19 20 2 22 20 21 1 23 7 22 1 24 7 23 1 25 16 24 1 26 17 25 1 27 18 26 1 28 19 27 1 29 21 28 1 @PROPERTY_DATA Total_Score | 8.8559 Crash | -0.6519 Polar | 7.1049 FragIndex | 1 FragRMSD | 0.719