@MOLECULE 71335795 39 40 1 SMALL USER_CHARGES @ATOM 1 S1 0.1540 4.2664 0.6697 S 1 noname -0.0484 2 O1 -0.0032 -1.4214 4.0662 O.3 1 noname -0.3813 3 O2 -0.0186 3.9202 2.3148 O.3 1 noname -0.1487 4 O3 1.4630 5.1409 0.4466 O.2 1 noname -0.1689 5 O4 -1.1170 5.0758 0.1621 O.2 1 noname -0.1689 6 C1 -0.6808 -0.9935 0.1051 C.3 1 noname 0.0156 7 C2 0.4342 -1.8713 0.7467 C.3 1 noname -0.0439 8 C3 -1.9906 -0.8236 0.9426 C.3 1 noname -0.0439 9 C4 -0.8381 -1.9011 3.0226 C.3 1 noname 0.0573 10 C5 0.0214 -2.7201 2.0010 C.3 1 noname -0.0262 11 C6 -1.7185 -0.7282 2.4783 C.3 1 noname -0.0262 12 C7 -0.1126 0.3061 -0.4240 C.2 1 noname -0.0335 13 C8 0.5226 0.3378 -1.7282 C.2 1 noname -0.0223 14 C9 -0.1867 1.5561 0.3178 C.2 1 noname 0.0181 15 C10 0.2893 2.7886 -0.2195 C.2 1 noname 0.0140 16 C11 1.0249 1.5575 -2.2785 C.2 1 noname -0.0401 17 C12 0.6512 -0.8994 -2.4926 C.3 1 noname 0.0038 18 C13 0.8806 2.7577 -1.5157 C.2 1 noname 0.0133 19 C14 0.6024 -2.5204 4.7310 C.3 1 noname 0.0359 20 H1 -1.0100 -1.6196 -0.7317 H 1 noname 0.0352 21 H2 0.8613 -2.5276 -0.0116 H 1 noname 0.0274 22 H3 1.1809 -1.1657 1.1109 H 1 noname 0.0274 23 H4 -2.6603 -1.6602 0.7435 H 1 noname 0.0274 24 H5 -2.5398 0.0552 0.6045 H 1 noname 0.0274 25 H6 -1.5068 -2.6351 3.4724 H 1 noname 0.0602 26 H7 -0.5377 -3.5982 1.6775 H 1 noname 0.0293 27 H8 0.9080 -3.1213 2.4920 H 1 noname 0.0293 28 H9 -2.6671 -0.7068 3.0148 H 1 noname 0.0293 29 H10 -1.1463 0.1862 2.6348 H 1 noname 0.0293 30 H11 -0.5928 1.5505 1.2535 H 1 noname 0.0642 31 H12 1.4755 1.5711 -3.1935 H 1 noname 0.0626 32 H13 0.1262 -0.7960 -3.4422 H 1 noname 0.0280 33 H14 0.2178 -1.7234 -1.9258 H 1 noname 0.0280 34 H15 1.7055 -1.1026 -2.6805 H 1 noname 0.0280 35 H16 1.2164 3.6328 -1.9179 H 1 noname 0.0639 36 H17 1.2433 -2.1522 5.5320 H 1 noname 0.0529 37 H18 -0.1719 -3.1623 5.1512 H 1 noname 0.0529 38 H19 1.2005 -3.0904 4.0200 H 1 noname 0.0529 39 H20 -0.0402 4.7572 2.8242 H 1 noname 0.2388 @BOND 1 1 3 1 2 1 4 2 3 1 5 2 4 1 15 1 5 2 9 1 6 2 19 1 7 3 39 1 8 6 7 1 9 6 8 1 10 6 12 1 11 6 20 1 12 7 10 1 13 7 21 1 14 7 22 1 15 8 11 1 16 8 23 1 17 8 24 1 18 9 10 1 19 9 11 1 20 9 25 1 21 10 26 1 22 10 27 1 23 11 28 1 24 11 29 1 25 12 13 2 26 12 14 1 27 13 16 1 28 13 17 1 29 14 15 2 30 14 30 1 31 15 18 1 32 16 18 2 33 16 31 1 34 17 32 1 35 17 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 19 38 1 @SUBSTRUCTURE 1 noname 1