@MOLECULE 101231952 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 -4.9005 -3.6496 -6.3204 S 1 noname 0.0219 2 S2 3.1749 -1.0884 -1.8767 S 1 noname 0.0207 3 O1 -2.5863 0.3891 -2.6636 O.3 1 noname -0.3410 4 O2 -5.0424 1.1385 -4.4087 O.3 1 noname -0.3695 5 O3 -5.9808 -1.1958 -2.7076 O.3 1 noname -0.3412 6 O4 -0.9975 0.8865 -0.9656 O.3 1 noname -0.3414 7 O5 -4.3188 -2.4699 -5.2221 O.3 1 noname -0.0995 8 O6 -6.8405 -2.7727 -4.0112 O.3 1 noname -0.3530 9 O7 1.5824 -1.6683 -1.7649 O.3 1 noname -0.1028 10 O8 -2.9152 -2.1157 -0.5533 O.3 1 noname -0.3873 11 O9 0.2968 2.0828 -3.2825 O.3 1 noname -0.3934 12 O10 -5.6023 -4.7376 -5.2252 O.3 1 noname -0.1166 13 O11 -3.6713 -4.3485 -7.0476 O.2 1 noname -0.1285 14 O12 -5.9610 -3.0527 -7.3437 O.2 1 noname -0.1285 15 O13 4.1866 -2.0291 -0.9033 O.3 1 noname -0.1167 16 O14 3.6647 -1.1722 -3.3870 O.2 1 noname -0.1287 17 O15 3.2239 0.4235 -1.3867 O.2 1 noname -0.1287 18 C1 -3.7124 -0.3811 -3.1606 C.3 1 noname 0.1183 19 C2 -4.2429 -0.0481 -4.5737 C.3 1 noname 0.1196 20 C3 -5.0430 -0.1276 -2.4374 C.3 1 noname 0.1131 21 C4 -5.1105 -1.2636 -5.0981 C.3 1 noname 0.1625 22 C5 -5.4418 1.2260 -3.0357 C.3 1 noname 0.0764 23 C6 -2.1093 0.0361 -1.3262 C.3 1 noname 0.1846 24 C7 -0.4773 -1.7305 -0.3222 C.3 1 noname 0.0178 25 C8 -6.3015 -1.4612 -4.0905 C.3 1 noname 0.1882 26 C9 -1.7753 -1.4876 -1.1459 C.3 1 noname 0.1102 27 C10 0.7547 -0.8910 -0.8641 C.3 1 noname 0.1168 28 C11 0.3077 0.5061 -1.4427 C.3 1 noname 0.1123 29 C12 -0.1626 -3.2411 -0.1113 C.3 1 noname -0.0572 30 C13 0.4856 0.7118 -2.9649 C.3 1 noname 0.0722 31 C14 -7.9791 -2.7659 -3.1627 C.3 1 noname 0.0389 32 H1 -3.4407 -1.4288 -3.1597 H 1 noname 0.0661 33 H2 -3.4402 0.1847 -5.2634 H 1 noname 0.0662 34 H3 -4.9114 -0.0522 -1.3651 H 1 noname 0.0657 35 H4 -5.4894 -0.9850 -6.0819 H 1 noname 0.0706 36 H5 -6.5239 1.3437 -2.9789 H 1 noname 0.0594 37 H6 -4.8762 2.0181 -2.5451 H 1 noname 0.0594 38 H7 -2.8677 0.3333 -0.5947 H 1 noname 0.0950 39 H8 -0.6889 -1.3782 0.6930 H 1 noname 0.0356 40 H9 -7.1066 -0.7896 -4.3638 H 1 noname 0.0952 41 H10 -1.6006 -1.9433 -2.1150 H 1 noname 0.0657 42 H11 1.3413 -0.6585 0.0216 H 1 noname 0.0655 43 H12 0.9785 1.2698 -1.0504 H 1 noname 0.0657 44 H13 0.7539 -3.3436 0.4697 H 1 noname 0.0235 45 H14 -0.9868 -3.7127 0.4239 H 1 noname 0.0235 46 H15 -0.0346 -3.7242 -1.0800 H 1 noname 0.0235 47 H16 -0.2483 0.1102 -3.5011 H 1 noname 0.0591 48 H17 1.4900 0.4059 -3.2580 H 1 noname 0.0591 49 H18 -3.1010 -1.7025 0.3157 H 1 noname 0.2106 50 H19 -8.3929 -3.7725 -3.1018 H 1 noname 0.0530 51 H20 -8.7304 -2.0882 -3.5682 H 1 noname 0.0530 52 H21 -7.6882 -2.4318 -2.1668 H 1 noname 0.0530 53 H22 0.4095 2.2132 -4.2473 H 1 noname 0.2101 54 H23 -5.9101 -5.5334 -5.7071 H 1 noname 0.2408 55 H24 3.8991 -2.9651 -0.9418 H 1 noname 0.2408 @BOND 1 1 7 1 2 1 12 1 3 1 13 2 4 1 14 2 5 2 9 1 6 2 15 1 7 2 16 2 8 2 17 2 9 18 3 1 10 23 3 1 11 4 19 1 12 4 22 1 13 5 20 1 14 5 25 1 15 6 23 1 16 6 28 1 17 21 7 1 18 25 8 1 19 8 31 1 20 27 9 1 21 26 10 1 22 10 49 1 23 11 30 1 24 11 53 1 25 12 54 1 26 15 55 1 27 18 19 1 28 18 20 1 29 18 32 1 30 19 21 1 31 19 33 1 32 20 22 1 33 20 34 1 34 21 25 1 35 21 35 1 36 22 36 1 37 22 37 1 38 23 26 1 39 23 38 1 40 24 26 1 41 24 27 1 42 24 29 1 43 24 39 1 44 25 40 1 45 26 41 1 46 27 28 1 47 27 42 1 48 28 30 1 49 28 43 1 50 29 44 1 51 29 45 1 52 29 46 1 53 30 47 1 54 30 48 1 55 31 50 1 56 31 51 1 57 31 52 1 @SUBSTRUCTURE 1 noname 1