@MOLECULE 71388501 43 44 1 SMALL USER_CHARGES @ATOM 1 S1 -1.8900 1.7680 0.2408 S 1 noname -0.0396 2 O1 -1.9869 2.0468 1.9203 O.3 1 noname -0.1376 3 O2 -1.9929 3.1719 -0.5440 O.2 1 noname -0.1669 4 O3 -3.1306 0.8038 -0.1039 O.2 1 noname -0.1669 5 C1 0.0894 0.7311 -1.5932 C.2 1 noname 0.0047 6 C2 1.3570 0.1514 -1.3834 C.2 1 noname -0.0208 7 C3 -0.3821 1.0076 -0.2721 C.2 1 noname 0.0292 8 C4 1.6626 0.0886 -0.0084 C.2 1 noname -0.0229 9 C5 2.1827 -0.4261 -3.7454 C.2 1 noname -0.0484 10 C6 3.3576 -1.0153 -4.4773 C.3 1 noname 0.0103 11 C7 -0.5301 0.9897 -2.8658 C.2 1 noname -0.0274 12 C8 2.2541 -0.3032 -2.3495 C.2 1 noname -0.0381 13 C9 0.5780 0.6271 0.6720 C.2 1 noname 0.0036 14 C10 1.1169 0.0079 -4.5441 C.2 1 noname -0.0533 15 C11 -0.0730 0.6200 -4.1661 C.2 1 noname -0.0493 16 C12 2.8852 -0.4329 0.6960 C.3 1 noname 0.0040 17 C13 4.3299 0.1267 -4.8712 C.3 1 noname -0.0587 18 C14 4.1132 -2.1587 -3.7304 C.3 1 noname -0.0587 19 C15 -1.7994 1.7317 -2.9704 C.3 1 noname 0.0037 20 C16 -3.0333 2.9981 2.0547 C.3 1 noname 0.0676 21 C17 -3.2384 3.2717 3.5314 C.3 1 noname -0.0397 22 H1 3.0058 -1.4771 -5.4081 H 1 noname 0.0346 23 H2 3.1269 -0.5928 -1.9756 H 1 noname 0.0632 24 H3 0.5061 0.7385 1.6923 H 1 noname 0.0643 25 H4 1.2073 -0.0988 -5.5608 H 1 noname 0.0625 26 H5 -0.6425 0.8093 -5.0097 H 1 noname 0.0625 27 H6 2.5967 -1.2407 1.3729 H 1 noname 0.0280 28 H7 3.3521 0.3751 1.2658 H 1 noname 0.0280 29 H8 3.6665 -0.8444 0.0527 H 1 noname 0.0280 30 H9 4.8471 -2.6351 -4.3866 H 1 noname 0.0236 31 H10 3.3920 -2.9076 -3.4017 H 1 noname 0.0236 32 H11 4.6358 -1.7813 -2.8471 H 1 noname 0.0236 33 H12 5.1599 -0.2768 -5.4513 H 1 noname 0.0236 34 H13 3.8303 0.8859 -5.4812 H 1 noname 0.0236 35 H14 4.7274 0.6089 -3.9760 H 1 noname 0.0236 36 H15 -2.5882 1.1826 -2.4606 H 1 noname 0.0280 37 H16 -2.0629 1.8546 -4.0209 H 1 noname 0.0280 38 H17 -1.7106 2.6814 -2.4430 H 1 noname 0.0280 39 H18 -3.9510 2.5914 1.6297 H 1 noname 0.0582 40 H19 -2.7806 3.9071 1.5088 H 1 noname 0.0582 41 H20 -4.0387 4.0007 3.6582 H 1 noname 0.0254 42 H21 -3.5072 2.3451 4.0386 H 1 noname 0.0254 43 H22 -2.3166 3.6659 3.9593 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 2 3 1 4 2 4 1 7 1 5 2 20 1 6 5 6 1 7 5 7 1 8 5 11 2 9 6 8 2 10 6 12 1 11 7 13 2 12 8 13 1 13 8 16 1 14 9 10 1 15 9 12 2 16 9 14 1 17 10 17 1 18 10 18 1 19 10 22 1 20 11 15 1 21 11 19 1 22 12 23 1 23 13 24 1 24 14 15 2 25 14 25 1 26 15 26 1 27 16 27 1 28 16 28 1 29 16 29 1 30 17 33 1 31 17 34 1 32 17 35 1 33 18 30 1 34 18 31 1 35 18 32 1 36 19 36 1 37 19 37 1 38 19 38 1 39 20 21 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 21 43 1 @SUBSTRUCTURE 1 noname 1