@MOLECULE rostratin a 52 57 0 0 0 SMALL USER_CHARGES @ATOM 1 S -0.5356 1.3558 -2.0444 S.3 1 UNL111111 -0.0104 2 S 0.8809 -0.1291 -2.3155 S.3 1 UNL111111 -0.0350 3 O -0.4192 -2.5337 -0.0629 O.2 1 UNL111111 -0.4885 4 O 0.3863 2.3564 1.2249 O.2 1 UNL111111 -0.4822 5 O -2.9932 -3.0025 0.5302 O.3 1 UNL111111 -0.5824 6 O 3.3553 2.7312 0.9898 O.3 1 UNL111111 -0.5741 7 O -5.1989 2.0855 0.4431 O.3 1 UNL111111 -0.5581 8 O 4.6648 -2.5676 0.3363 O.3 1 UNL111111 -0.5620 9 N -1.3022 -0.4203 -0.1183 N.am 1 UNL111111 -0.5217 10 N 1.2801 0.4624 0.3351 N.am 1 UNL111111 -0.5376 11 C -1.0020 1.0096 -0.2606 C.3 1 UNL111111 0.0991 12 C 1.0841 -0.6865 -0.5327 C.3 1 UNL111111 0.1110 13 C 2.5835 0.4466 1.0291 C.3 1 UNL111111 0.0349 14 C -2.6433 -0.5964 0.4760 C.3 1 UNL111111 0.0190 15 C 3.0086 -1.0412 0.9211 C.3 1 UNL111111 -0.1495 16 C -3.3559 0.7111 0.0381 C.3 1 UNL111111 -0.1567 17 C -2.2581 1.7747 0.1714 C.3 1 UNL111111 -0.2805 18 C 2.2950 -1.5924 -0.3371 C.3 1 UNL111111 -0.2758 19 C 0.2652 1.3774 0.5284 C.2 1 UNL111111 0.5392 20 C -0.2759 -1.3399 -0.1981 C.2 1 UNL111111 0.5494 21 C 3.5241 1.4825 0.3520 C.3 1 UNL111111 0.1389 22 C -3.5039 -1.7952 0.0255 C.3 1 UNL111111 0.1494 23 C 4.5275 -1.2673 0.8865 C.3 1 UNL111111 0.1577 24 C -4.6259 0.8644 0.8719 C.3 1 UNL111111 0.1558 25 C -4.8828 -1.6681 0.7158 C.3 1 UNL111111 -0.3006 26 C 5.0050 1.1480 0.5477 C.3 1 UNL111111 -0.2987 27 C 5.2830 -0.2542 0.0208 C.3 1 UNL111111 -0.3344 28 C -5.5605 -0.3116 0.5202 C.3 1 UNL111111 -0.3402 29 H -2.5229 -0.6529 1.5918 H 1 UNL111111 0.1582 30 H 2.4391 0.7454 2.1005 H 1 UNL111111 0.1700 31 H -3.6564 0.6503 -1.0410 H 1 UNL111111 0.1772 32 H 2.6065 -1.5889 1.8119 H 1 UNL111111 0.1631 33 H 2.0063 -2.6570 -0.1948 H 1 UNL111111 0.1997 34 H 2.9845 -1.6060 -1.2039 H 1 UNL111111 0.1834 35 H -2.1613 2.1529 1.2105 H 1 UNL111111 0.1853 36 H -2.4773 2.6766 -0.4295 H 1 UNL111111 0.1870 37 H -3.5753 -1.8728 -1.0785 H 1 UNL111111 0.1333 38 H 3.2765 1.6084 -0.7268 H 1 UNL111111 0.1398 39 H -4.4234 0.9366 1.9606 H 1 UNL111111 0.1230 40 H 4.9391 -1.2842 1.9226 H 1 UNL111111 0.1187 41 H -4.7528 -1.8878 1.7964 H 1 UNL111111 0.1626 42 H -5.5363 -2.4814 0.3413 H 1 UNL111111 0.1618 43 H 5.2798 1.2470 1.6164 H 1 UNL111111 0.1602 44 H 5.6232 1.9053 0.0259 H 1 UNL111111 0.1610 45 H -5.8995 -0.2000 -0.5299 H 1 UNL111111 0.1599 46 H -6.4795 -0.2622 1.1324 H 1 UNL111111 0.1447 47 H 4.9737 -0.3486 -1.0389 H 1 UNL111111 0.1620 48 H 6.3668 -0.4687 0.0314 H 1 UNL111111 0.1435 49 H 2.3987 2.9501 1.0779 H 1 UNL111111 0.3462 50 H -2.0251 -3.0649 0.3373 H 1 UNL111111 0.3583 51 H 5.6002 -2.8411 0.3166 H 1 UNL111111 0.3178 52 H -6.0671 2.2309 0.8631 H 1 UNL111111 0.3173 @BOND 1 2 1 1 2 2 12 1 3 1 11 1 4 34 18 1 5 37 22 1 6 31 16 1 7 47 27 1 8 38 21 1 9 12 18 1 10 12 20 1 11 12 10 1 12 45 28 1 13 36 17 1 14 18 33 1 15 18 15 1 16 11 9 1 17 11 17 1 18 11 19 1 19 20 9 am 20 20 3 2 21 9 14 1 22 27 48 1 23 27 26 1 24 27 23 1 25 22 14 1 26 22 5 1 27 22 25 1 28 44 26 1 29 16 17 1 30 16 14 1 31 16 24 1 32 17 35 1 33 51 8 1 34 10 19 am 35 10 13 1 36 8 23 1 37 50 5 1 38 42 25 1 39 21 26 1 40 21 6 1 41 21 13 1 42 7 52 1 43 7 24 1 44 14 29 1 45 28 25 1 46 28 24 1 47 28 46 1 48 19 4 2 49 26 43 1 50 25 41 1 51 24 39 1 52 23 15 1 53 23 40 1 54 15 13 1 55 15 32 1 56 6 49 1 57 13 30 1