@MOLECULE 119058022 41 42 1 SMALL USER_CHARGES @ATOM 1 S1 -1.9890 4.0831 0.5631 S 1 noname -0.0324 2 O1 -1.1089 -2.3244 0.3306 O.3 1 noname -0.3956 3 O2 -5.4859 -0.7945 -3.6335 O.3 1 noname -0.2166 4 O3 -5.2327 -0.3520 -1.4397 O.2 1 noname -0.2530 5 O4 -0.4340 4.3056 0.8090 O.2 1 noname -0.1968 6 O5 -2.7882 4.4040 1.8997 O.2 1 noname -0.1968 7 C1 -2.9614 -1.5894 -1.0236 C.3 1 noname 0.0233 8 C2 -3.5357 -1.6312 -2.4411 C.3 1 noname 0.0789 9 C3 -2.7236 -0.2022 -0.6356 C.2 1 noname -0.0173 10 C4 -1.6420 -2.3632 -0.9850 C.3 1 noname 0.0512 11 C5 -3.7735 -3.0185 -2.8291 C.2 1 noname -0.0491 12 C6 -1.4957 0.3929 -0.9006 C.2 1 noname -0.0311 13 C7 -3.7251 0.5234 -0.0011 C.2 1 noname -0.0311 14 C8 -4.7948 -0.8929 -2.4780 C.2 1 noname 0.1390 15 C9 -2.2708 2.4393 0.1033 C.2 1 noname 0.0131 16 C10 -1.2693 1.7137 -0.5312 C.2 1 noname 0.0136 17 C11 -3.4987 1.8442 0.3683 C.2 1 noname 0.0136 18 C12 -3.1264 -3.5506 -3.9383 C.2 1 noname -0.0535 19 C13 -4.6471 -3.8071 -2.0895 C.2 1 noname -0.0535 20 C14 -3.3528 -4.8714 -4.3077 C.2 1 noname -0.0596 21 C15 -4.8735 -5.1279 -2.4589 C.2 1 noname -0.0596 22 C16 -4.2263 -5.6600 -3.5680 C.2 1 noname -0.0614 23 C17 -2.5516 5.1783 -0.7500 C.3 1 noname 0.0505 24 H1 -3.6696 -2.0442 -0.3310 H 1 noname 0.0387 25 H2 -2.8275 -1.1765 -3.1337 H 1 noname 0.0466 26 H3 -1.8195 -3.3989 -1.2747 H 1 noname 0.0570 27 H4 -0.9337 -1.9084 -1.6775 H 1 noname 0.0570 28 H5 -0.7608 -0.1396 -1.3662 H 1 noname 0.0626 29 H6 -4.6261 0.0867 0.1934 H 1 noname 0.0626 30 H7 -0.3683 2.1504 -0.7257 H 1 noname 0.0638 31 H8 -4.2336 2.3767 0.8339 H 1 noname 0.0638 32 H9 -2.4854 -2.9719 -4.4810 H 1 noname 0.0625 33 H10 -5.1220 -3.4166 -1.2756 H 1 noname 0.0625 34 H11 -0.2638 -2.8199 0.3554 H 1 noname 0.2100 35 H12 -2.8779 -5.2619 -5.1216 H 1 noname 0.0622 36 H13 -5.5145 -5.7066 -1.9161 H 1 noname 0.0622 37 H14 -4.3924 -6.6292 -3.8391 H 1 noname 0.0622 38 H15 -3.6413 5.1936 -0.7684 H 1 noname 0.0430 39 H16 -2.1770 4.8187 -1.7084 H 1 noname 0.0430 40 H17 -2.1770 6.1857 -0.5683 H 1 noname 0.0430 41 H18 -6.4626 -0.7158 -3.6150 H 1 noname 0.2213 @BOND 1 1 5 2 2 1 6 2 3 1 15 1 4 1 23 1 5 2 10 1 6 2 34 1 7 3 14 1 8 3 41 1 9 4 14 2 10 7 8 1 11 7 9 1 12 7 10 1 13 7 24 1 14 8 11 1 15 8 14 1 16 8 25 1 17 9 12 2 18 9 13 1 19 10 26 1 20 10 27 1 21 11 18 2 22 11 19 1 23 12 16 1 24 12 28 1 25 13 17 2 26 13 29 1 27 15 16 2 28 15 17 1 29 16 30 1 30 17 31 1 31 18 20 1 32 18 32 1 33 19 21 2 34 19 33 1 35 20 22 2 36 20 35 1 37 21 22 1 38 21 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1