@MOLECULE 71579207 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 -0.5754 -4.6264 -1.4801 S 1 noname 0.0319 2 O1 -2.3166 0.2990 -3.4109 O.3 1 noname -0.2636 3 O2 -0.8061 -2.1447 -4.7455 O.3 1 noname -0.3896 4 O3 -0.3520 -3.1661 -0.5921 O.3 1 noname -0.0826 5 O4 -4.6719 -1.3901 0.3750 O.3 1 noname -0.2835 6 O5 -3.6968 3.2577 -7.4263 O.3 1 noname -0.2672 7 O6 -3.2903 1.4235 -9.5277 O.3 1 noname -0.2760 8 O7 -1.1095 -5.8212 -0.3855 O.3 1 noname -0.1147 9 O8 0.8129 -5.0876 -2.1303 O.2 1 noname -0.1258 10 O9 -1.6689 -4.4457 -2.6357 O.2 1 noname -0.1258 11 C1 -0.2354 -0.9322 -4.2303 C.3 1 noname 0.0892 12 C2 -1.1716 0.3330 -4.3230 C.3 1 noname 0.1155 13 C3 0.0170 -1.3607 -2.7667 C.3 1 noname 0.0472 14 C4 -1.2354 -1.3920 -1.9787 C.2 1 noname 0.0175 15 C5 -2.3138 -0.5337 -2.3148 C.2 1 noname 0.0211 16 C6 -1.7191 0.6361 -5.6879 C.2 1 noname -0.0444 17 C7 -1.3498 -2.2787 -0.8891 C.2 1 noname 0.0294 18 C8 -3.4680 -0.5325 -1.5095 C.2 1 noname 0.0044 19 C9 -2.4629 1.8180 -5.9261 C.2 1 noname -0.0099 20 C10 -1.5072 -0.2112 -6.8121 C.2 1 noname -0.0508 21 C11 -2.5149 -2.2753 -0.1046 C.2 1 noname 0.0110 22 C12 -3.5669 -1.3974 -0.4043 C.2 1 noname 0.0149 23 C13 -3.0066 2.1078 -7.1967 C.2 1 noname 0.0271 24 C14 -2.0884 0.0140 -8.0598 C.2 1 noname -0.0203 25 C15 -2.8124 1.1909 -8.2668 C.2 1 noname 0.0243 26 C16 -5.0863 3.0147 -7.1769 C.3 1 noname 0.0424 27 H1 0.7384 -0.6781 -4.6941 H 1 noname 0.0635 28 H2 -0.5693 1.2171 -4.0218 H 1 noname 0.0688 29 H3 0.4827 -2.3431 -2.8140 H 1 noname 0.0345 30 H4 0.7258 -0.7022 -2.2701 H 1 noname 0.0345 31 H5 -4.2441 0.0984 -1.7234 H 1 noname 0.0677 32 H6 -2.6058 2.5090 -5.1499 H 1 noname 0.0655 33 H7 -0.6929 -2.1898 -5.6930 H 1 noname 0.2105 34 H8 -0.8920 -0.9993 -6.7895 H 1 noname 0.0627 35 H9 -2.5903 -2.9222 0.6836 H 1 noname 0.0678 36 H10 -1.9379 -0.6710 -8.8105 H 1 noname 0.0651 37 H11 -5.3075 -0.7265 0.0344 H 1 noname 0.2181 38 H12 -3.7586 2.2841 -9.5458 H 1 noname 0.2183 39 H13 -5.6529 3.9283 -7.3568 H 1 noname 0.0535 40 H14 -5.2203 2.7021 -6.1413 H 1 noname 0.0535 41 H15 -5.4429 2.2288 -7.8427 H 1 noname 0.0535 42 H16 -2.0839 -5.7689 -0.2947 H 1 noname 0.2408 @BOND 1 1 4 1 2 1 8 1 3 1 9 2 4 1 10 2 5 2 12 1 6 2 15 1 7 11 3 1 8 3 33 1 9 4 17 1 10 5 22 1 11 5 37 1 12 6 23 1 13 6 26 1 14 7 25 1 15 7 38 1 16 8 42 1 17 11 12 1 18 11 13 1 19 11 27 1 20 12 16 1 21 12 28 1 22 13 14 1 23 13 29 1 24 13 30 1 25 14 15 1 26 14 17 2 27 15 18 2 28 16 19 2 29 16 20 1 30 17 21 1 31 18 22 1 32 18 31 1 33 19 23 1 34 19 32 1 35 20 24 2 36 20 34 1 37 21 22 2 38 21 35 1 39 23 25 2 40 24 25 1 41 24 36 1 42 26 39 1 43 26 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1