@MOLECULE BindingDB_13461 56 58 0 0 0 SMALL NO_CHARGES @ATOM 1 C -10.4849 45.1338 50.9292 C 2 C -9.7971 46.1271 50.2113 C 3 C -10.4594 46.8728 49.2247 C 4 C -11.8378 46.6559 49.0020 C 5 N -9.7750 47.8275 48.5773 N 6 O -9.1054 49.1576 46.2517 O 7 S -9.2914 47.6405 46.9751 S 8 O -7.7680 46.9135 46.9825 O 9 O -10.3581 46.6849 46.0676 O 10 C -12.5534 45.7071 49.7682 C 11 C -11.8617 44.9062 50.7059 C 12 C -14.0350 45.5982 49.6350 C 13 C -12.5918 43.8340 51.4138 C 14 C -14.0582 44.2354 51.7627 C 15 N -14.7823 44.8666 50.6467 N 16 C -14.1173 45.0762 52.9626 C 17 O -14.5148 44.5852 54.0162 O 18 N -13.7560 46.3494 52.9097 N 19 C -13.7761 47.2646 54.0012 C 20 C -16.1361 44.7982 50.5825 C 21 O -16.7490 44.1595 51.4300 O 22 C -17.0275 45.4152 49.5928 C 23 C -19.1961 44.6347 48.4671 C 24 C -21.5160 44.0636 48.9925 C 25 C -20.1407 43.8949 49.2133 C 26 C -19.6674 45.5635 47.5122 C 27 C -21.0433 45.7394 47.2631 C 28 C -21.9685 44.9771 48.0223 C 29 C -17.7416 44.3885 48.6647 C 30 N -21.3993 46.6479 46.3241 N 31 O -24.1293 46.6391 46.1735 O 32 O -22.6674 47.7522 44.1200 O 33 S -22.7038 46.5193 45.2691 S 34 O -22.6891 44.9936 44.5314 O 35 H -9.9709 44.5703 51.6161 H 36 H -8.8017 46.2813 50.3928 H 37 H -12.3369 47.2322 48.3120 H 38 H -9.2168 48.4176 49.1226 H 39 H -14.4047 46.6234 49.6357 H 40 H -14.2298 45.1347 48.6710 H 41 H -12.6182 42.9819 50.7312 H 42 H -12.0579 43.5117 52.3117 H 43 H -14.5290 43.2699 51.9931 H 44 H -13.4574 46.6983 52.0570 H 45 H -14.7948 47.3842 54.3784 H 46 H -13.4120 48.2318 53.6582 H 47 H -13.1288 46.9090 54.8064 H 48 H -17.7654 46.0205 50.1380 H 49 H -16.5024 46.1277 48.9513 H 50 H -22.1949 43.5192 49.5332 H 51 H -19.8360 43.2282 49.9287 H 52 H -18.9859 46.1040 46.9622 H 53 H -22.9780 45.1027 47.8950 H 54 H -17.2408 44.3763 47.6874 H 55 H -17.6182 43.3651 49.0378 H 56 H -20.8001 47.4113 46.1882 H @BOND 1 1 2 1 2 1 11 2 3 2 3 2 4 3 4 1 5 3 5 1 6 4 10 2 7 5 7 1 8 6 7 1 9 7 8 2 10 7 9 2 11 10 11 1 12 10 12 1 13 11 13 1 14 12 15 1 15 13 14 1 16 14 15 1 17 14 16 1 18 15 20 am 19 16 17 2 20 16 18 am 21 18 19 1 22 20 21 2 23 20 22 1 24 22 29 1 25 23 25 2 26 23 26 1 27 23 29 1 28 24 25 1 29 24 28 2 30 26 27 2 31 27 28 1 32 27 30 1 33 30 33 1 34 31 33 2 35 32 33 2 36 33 34 1 37 1 35 1 38 2 36 1 39 4 37 1 40 5 38 1 41 12 39 1 42 12 40 1 43 13 41 1 44 13 42 1 45 14 43 1 46 18 44 1 47 19 45 1 48 19 46 1 49 19 47 1 50 22 48 1 51 22 49 1 52 24 50 1 53 25 51 1 54 26 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 30 56 1 @PROPERTY_DATA Total_Score | 11.3895 Crash | -1.8074 Polar | 6.2528 FragIndex | 1 FragRMSD | 0.486