@MOLECULE (5aS,6aS,7S,10aR)-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydrobenzo[b]thioxanthene-9-carboxamide 50 53 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4707 -2.4182 0.5693 S.3 1 UNL111111111 0.0343 2 O -2.2700 -0.8628 -2.2957 O.3 1 UNL111111111 -0.4936 3 O -1.8175 1.8285 -1.6654 O.2 1 UNL111111111 -0.4387 4 O 0.0424 0.3758 -2.9145 O.2 1 UNL111111111 -0.4920 5 O -2.2776 0.1054 2.6991 O.2 1 UNL111111111 -0.4398 6 O 2.4356 1.1379 -1.9988 O.2 1 UNL111111111 -0.4245 7 O -3.6707 2.7824 1.5558 O.2 1 UNL111111111 -0.4835 8 O 3.9487 2.3566 -0.5394 O.3 1 UNL111111111 -0.4201 9 N -3.9981 -1.2070 0.1350 N.3 1 UNL111111111 -0.3723 10 N -1.6438 3.4820 0.8485 N.am 1 UNL111111111 -0.7156 11 C -1.5281 -1.5662 -0.1845 C.3 1 UNL111111111 -0.1343 12 C -1.4340 -0.4513 -1.2494 C.3 1 UNL111111111 0.1772 13 C -0.2292 -1.7133 0.6316 C.3 1 UNL111111111 -0.3020 14 C -2.6871 -1.3211 0.8196 C.3 1 UNL111111111 -0.0796 15 C 0.9571 -1.8596 -0.3197 C.3 1 UNL111111111 -0.0755 16 C -0.0228 -0.2113 -1.8517 C.2 1 UNL111111111 0.4717 17 C 1.1372 -0.6019 -1.0789 C.2 1 UNL111111111 -0.4631 18 C -1.8847 0.9000 -0.7052 C.2 1 UNL111111111 0.3658 19 C -2.3992 0.0290 1.5049 C.2 1 UNL111111111 0.5079 20 C -2.2369 1.1494 0.5756 C.2 1 UNL111111111 -0.4671 21 C 2.2583 0.1830 -1.0819 C.2 1 UNL111111111 0.4448 22 C 3.3299 0.1303 -0.0990 C.ar 1 UNL111111111 -0.2448 23 C 3.5153 -1.0136 0.6919 C.ar 1 UNL111111111 0.0448 24 C -5.0483 -0.7905 1.0915 C.3 1 UNL111111111 -0.2935 25 C -4.3737 -2.4724 -0.5285 C.3 1 UNL111111111 -0.2813 26 C -2.6018 2.4850 1.0751 C.2 1 UNL111111111 0.6315 27 C 4.2035 1.2133 0.1271 C.ar 1 UNL111111111 0.3634 28 C 4.5622 -1.1034 1.6075 C.ar 1 UNL111111111 -0.2656 29 C 5.2667 1.1356 1.0354 C.ar 1 UNL111111111 -0.3548 30 C 5.4434 -0.0337 1.7633 C.ar 1 UNL111111111 -0.0039 31 H -1.7255 -2.5222 -0.7358 H 1 UNL111111111 0.1745 32 H -0.3210 -2.5856 1.3097 H 1 UNL111111111 0.1617 33 H -0.0795 -0.8398 1.3015 H 1 UNL111111111 0.1713 34 H -2.6801 -2.1334 1.5910 H 1 UNL111111111 0.1455 35 H 0.7579 -2.7015 -1.0417 H 1 UNL111111111 0.1706 36 H -2.2242 -0.2096 -3.0435 H 1 UNL111111111 0.3424 37 H -3.6853 -2.6466 -1.3757 H 1 UNL111111111 0.1601 38 H -4.3747 -3.3535 0.1272 H 1 UNL111111111 0.1134 39 H -5.3793 -2.3630 -0.9685 H 1 UNL111111111 0.1480 40 H -5.1494 -1.4356 1.9750 H 1 UNL111111111 0.1243 41 H -4.8380 0.2436 1.4316 H 1 UNL111111111 0.1717 42 H -6.0181 -0.7494 0.5699 H 1 UNL111111111 0.1495 43 H -2.1157 2.7348 -1.3536 H 1 UNL111111111 0.3580 44 H 4.7060 -1.9978 2.2151 H 1 UNL111111111 0.1763 45 H 1.6730 1.1611 -2.6729 H 1 UNL111111111 0.3734 46 H 5.9383 1.9773 1.1707 H 1 UNL111111111 0.1708 47 H 6.2701 -0.1139 2.4726 H 1 UNL111111111 0.1562 48 H -0.6893 3.2391 0.6772 H 1 UNL111111111 0.3018 49 H -1.7992 4.3924 1.2395 H 1 UNL111111111 0.3060 50 H 4.6248 3.0610 -0.3540 H 1 UNL111111111 0.3285 @BOND 1 1 15 1 2 1 23 1 3 2 12 1 4 2 36 1 5 3 18 1 6 3 43 1 7 4 16 2 8 5 19 2 9 6 21 1 10 6 45 1 11 7 26 2 12 8 27 1 13 8 50 1 14 9 14 1 15 9 24 1 16 9 25 1 17 10 26 am 18 10 48 1 19 10 49 1 20 11 12 1 21 11 13 1 22 11 14 1 23 11 31 1 24 12 16 1 25 12 18 1 26 13 15 1 27 13 32 1 28 13 33 1 29 14 19 1 30 14 34 1 31 15 17 1 32 15 35 1 33 16 17 1 34 17 21 2 35 18 20 2 36 19 20 1 37 20 26 1 38 21 22 1 39 22 23 ar 40 22 27 ar 41 23 28 ar 42 24 40 1 43 24 41 1 44 24 42 1 45 25 37 1 46 25 38 1 47 25 39 1 48 27 29 ar 49 28 30 ar 50 28 44 1 51 29 30 ar 52 29 46 1 53 30 47 1