@MOLECULE 71579211 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 6.2955 5.3013 -0.0695 S 1 noname 0.0331 2 O1 2.5892 4.9633 3.9152 O.3 1 noname -0.2640 3 O2 -0.2248 6.0025 2.8890 O.3 1 noname -0.3896 4 O3 -0.9044 6.0408 7.1307 O.3 1 noname -0.2824 5 O4 5.2207 4.0129 -0.4244 O.3 1 noname -0.0767 6 O5 3.6000 7.3391 7.9200 O.3 1 noname -0.2838 7 O6 3.6194 5.3971 -2.2939 O.3 1 noname -0.2639 8 O7 7.5235 4.6469 0.9153 O.3 1 noname -0.1146 9 O8 6.9278 5.8310 -1.4419 O.2 1 noname -0.1257 10 O9 5.5891 6.5075 0.7139 O.2 1 noname -0.1257 11 C1 0.1465 4.6602 3.2339 C.3 1 noname 0.0892 12 C2 1.6647 4.3055 2.9913 C.3 1 noname 0.1155 13 C3 -0.2180 4.6705 4.7372 C.3 1 noname 0.0431 14 C4 0.7824 5.4146 5.5322 C.2 1 noname -0.0107 15 C5 2.1818 4.5724 1.6087 C.2 1 noname -0.0372 16 C6 2.1347 5.4774 5.1082 C.2 1 noname 0.0142 17 C7 0.3902 6.0480 6.7249 C.2 1 noname 0.0127 18 C8 3.4839 4.1664 1.2284 C.2 1 noname 0.0170 19 C9 3.0823 6.1238 5.9239 C.2 1 noname -0.0160 20 C10 1.3978 5.2091 0.6034 C.2 1 noname -0.0313 21 C11 1.3416 6.6966 7.5240 C.2 1 noname -0.0171 22 C12 2.6876 6.7255 7.1328 C.2 1 noname 0.0081 23 C13 3.9779 4.4089 -0.0672 C.2 1 noname 0.0439 24 C14 1.8998 5.5502 -0.6485 C.2 1 noname -0.0119 25 C15 3.1832 5.1173 -1.0155 C.2 1 noname 0.0531 26 C16 3.2535 4.3061 -3.1495 C.3 1 noname 0.0424 27 H1 -0.4714 3.8936 2.7254 H 1 noname 0.0635 28 H2 1.7863 3.2149 3.1641 H 1 noname 0.0688 29 H3 -1.2010 5.1363 4.8210 H 1 noname 0.0345 30 H4 -0.3024 3.6584 5.1315 H 1 noname 0.0345 31 H5 4.0980 3.6558 1.9099 H 1 noname 0.0655 32 H6 4.0645 6.1632 5.6411 H 1 noname 0.0677 33 H7 0.4240 5.4091 0.7119 H 1 noname 0.0627 34 H8 -0.4010 6.0685 1.9543 H 1 noname 0.2105 35 H9 1.0474 7.1425 8.3950 H 1 noname 0.0677 36 H10 1.2913 6.0558 -1.3073 H 1 noname 0.0651 37 H11 -0.9841 6.5284 7.9770 H 1 noname 0.2182 38 H12 4.4854 7.2748 7.5049 H 1 noname 0.2181 39 H13 3.5915 4.5117 -4.1652 H 1 noname 0.0535 40 H14 2.1700 4.1877 -3.1442 H 1 noname 0.0535 41 H15 3.7209 3.3895 -2.7896 H 1 noname 0.0535 42 H16 7.1192 4.1065 1.6259 H 1 noname 0.2408 @BOND 1 1 5 1 2 1 8 1 3 1 9 2 4 1 10 2 5 2 12 1 6 2 16 1 7 11 3 1 8 3 34 1 9 4 17 1 10 4 37 1 11 5 23 1 12 6 22 1 13 6 38 1 14 7 25 1 15 7 26 1 16 8 42 1 17 11 12 1 18 11 13 1 19 11 27 1 20 12 15 1 21 12 28 1 22 13 14 1 23 13 29 1 24 13 30 1 25 14 16 1 26 14 17 2 27 15 18 2 28 15 20 1 29 16 19 2 30 17 21 1 31 18 23 1 32 18 31 1 33 19 22 1 34 19 32 1 35 20 24 2 36 20 33 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