@MOLECULE 91810668 43 43 1 SMALL USER_CHARGES @ATOM 1 S1 3.9630 -0.6609 -2.2521 S 1 noname 0.0316 2 S2 2.5404 -4.6494 1.5954 S 1 noname 0.0316 3 O1 0.6866 0.3321 2.8154 O.3 1 noname -0.3870 4 O2 2.3259 -1.0064 -2.4901 O.3 1 noname -0.0832 5 O3 1.1459 -4.3147 0.7013 O.3 1 noname -0.0832 6 O4 4.1671 1.0077 -2.0779 O.3 1 noname -0.1147 7 O5 3.8149 -4.9984 0.5419 O.3 1 noname -0.1147 8 O6 4.7995 -1.1692 -3.5051 O.2 1 noname -0.1259 9 O7 4.4747 -1.3974 -0.9391 O.2 1 noname -0.1259 10 O8 2.2764 -5.9005 2.5406 O.2 1 noname -0.1259 11 O9 2.9173 -3.3850 2.4827 O.2 1 noname -0.1259 12 N1 -0.4158 2.7131 1.7355 N.3 1 noname -0.3091 13 C1 -0.2707 4.0177 1.0919 C.3 1 noname 0.0099 14 C2 0.1769 1.6817 0.8855 C.3 1 noname 0.0260 15 C3 0.0250 0.3164 1.5591 C.3 1 noname 0.0917 16 C4 -0.8910 5.0970 1.9814 C.3 1 noname -0.0474 17 C5 1.2143 4.3207 0.8826 C.3 1 noname -0.0474 18 C6 -0.9835 4.0007 -0.2618 C.3 1 noname -0.0474 19 C7 0.6169 -0.7136 0.7103 C.2 1 noname -0.0082 20 C8 0.5994 -2.0430 1.1157 C.2 1 noname 0.0168 21 C9 1.1980 -0.3647 -0.5033 C.2 1 noname 0.0168 22 C10 1.7615 -1.3452 -1.3114 C.2 1 noname 0.0363 23 C11 1.1629 -3.0235 0.3076 C.2 1 noname 0.0363 24 C12 1.7440 -2.6747 -0.9060 C.2 1 noname 0.0526 25 H1 -0.3309 1.6696 -0.0789 H 1 noname 0.0458 26 H2 1.2349 1.8976 0.7364 H 1 noname 0.0458 27 H3 -1.4078 2.5106 1.8754 H 1 noname 0.1228 28 H4 -1.0329 0.1005 1.7082 H 1 noname 0.0665 29 H5 -0.8753 4.9734 -0.7416 H 1 noname 0.0249 30 H6 -2.0414 3.7849 -0.1126 H 1 noname 0.0249 31 H7 -0.7827 6.0697 1.5016 H 1 noname 0.0249 32 H8 -1.9489 4.8811 2.1306 H 1 noname 0.0249 33 H9 -0.3831 5.1091 2.9458 H 1 noname 0.0249 34 H10 1.3226 5.2934 0.4028 H 1 noname 0.0249 35 H11 1.6563 3.5518 0.2489 H 1 noname 0.0249 36 H12 1.7222 4.3328 1.8470 H 1 noname 0.0249 37 H13 -0.5416 3.2318 -0.8955 H 1 noname 0.0249 38 H14 0.1730 -2.2990 2.0062 H 1 noname 0.0654 39 H15 1.2109 0.6109 -0.8008 H 1 noname 0.0654 40 H16 1.6378 0.5262 2.6814 H 1 noname 0.2109 41 H17 2.1575 -3.3942 -1.4990 H 1 noname 0.0679 42 H18 3.5183 1.4769 -2.6430 H 1 noname 0.2408 43 H19 4.2068 -4.1618 0.2149 H 1 noname 0.2408 @BOND 1 1 4 1 2 1 6 1 3 1 8 2 4 1 9 2 5 2 5 1 6 2 7 1 7 2 10 2 8 2 11 2 9 3 15 1 10 3 40 1 11 4 22 1 12 5 23 1 13 6 42 1 14 7 43 1 15 12 13 1 16 12 14 1 17 12 27 1 18 13 16 1 19 13 17 1 20 13 18 1 21 14 15 1 22 14 25 1 23 14 26 1 24 15 19 1 25 15 28 1 26 16 31 1 27 16 32 1 28 16 33 1 29 17 34 1 30 17 35 1 31 17 36 1 32 18 29 1 33 18 30 1 34 18 37 1 35 19 20 2 36 19 21 1 37 20 23 1 38 20 38 1 39 21 22 2 40 21 39 1 41 22 24 1 42 23 24 2 43 24 41 1 @SUBSTRUCTURE 1 noname 1