@MOLECULE 86278240 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 2.5628 -0.1675 1.0275 S.3 1 noname -0.1316 2 O1 -1.4908 1.3271 1.6340 O.2 1 noname -0.2864 3 O2 -1.9328 -2.1103 1.4420 O.3 1 noname -0.2134 4 O3 -0.1902 -3.4965 1.1036 O.2 1 noname -0.2489 5 O4 2.7676 3.4694 -0.0815 O.2 1 noname -0.2868 6 O5 4.2889 4.6135 1.6469 O.3 1 noname -0.2687 7 N1 0.0336 -0.2005 0.3422 N.3 1 noname -0.0432 8 N2 1.4067 2.4573 1.3871 N.3 1 noname -0.0618 9 C1 1.2370 0.5436 -0.0304 C.3 1 noname 0.0887 10 C2 1.7814 -1.7812 1.4227 C.3 1 noname 0.0376 11 C3 0.3361 -1.2289 1.4198 C.3 1 noname 0.1181 12 C4 0.6525 1.8893 0.3400 C.3 1 noname 0.1135 13 C5 -0.4948 1.0539 0.9297 C.2 1 noname 0.0603 14 C6 2.1649 -2.1991 2.8437 C.3 1 noname -0.0486 15 C7 2.0003 -2.8067 0.3085 C.3 1 noname -0.0486 16 C8 -0.6082 -2.3374 1.3135 C.2 1 noname 0.1448 17 C9 2.4568 3.2415 1.1076 C.2 1 noname 0.0544 18 C10 3.2378 3.8296 2.1919 C.3 1 noname 0.1268 19 C11 5.0111 5.1573 2.6495 C.2 1 noname -0.0002 20 C12 6.1003 5.9707 2.3596 C.2 1 noname -0.0302 21 C13 4.6655 4.9038 3.9718 C.2 1 noname -0.0302 22 C14 6.8439 6.5307 3.3919 C.2 1 noname -0.0521 23 C15 5.4091 5.4637 5.0041 C.2 1 noname -0.0521 24 C16 6.4983 6.2772 4.7142 C.2 1 noname -0.0722 25 H1 1.4262 0.4162 -1.0962 H 1 noname 0.0611 26 H2 0.1179 -0.7393 2.3688 H 1 noname 0.0595 27 H3 0.3151 2.5511 -0.4577 H 1 noname 0.0592 28 H4 1.5224 -3.7475 0.5817 H 1 noname 0.0245 29 H5 1.7010 -3.1572 3.0783 H 1 noname 0.0245 30 H6 1.8183 -1.4449 3.5502 H 1 noname 0.0245 31 H7 3.2485 -2.2930 2.9149 H 1 noname 0.0245 32 H8 1.5654 -2.4341 -0.6189 H 1 noname 0.0245 33 H9 3.0691 -2.9692 0.1691 H 1 noname 0.0245 34 H10 1.1656 2.2804 2.3099 H 1 noname 0.1320 35 H11 -2.5755 -2.6785 0.9682 H 1 noname 0.2213 36 H12 2.5930 4.4610 2.8032 H 1 noname 0.0670 37 H13 3.6589 3.0355 2.8085 H 1 noname 0.0670 38 H14 6.3539 6.1568 1.3893 H 1 noname 0.0650 39 H15 3.8662 4.3069 4.1846 H 1 noname 0.0650 40 H16 7.6432 7.1276 3.1791 H 1 noname 0.0623 41 H17 5.1554 5.2777 5.9744 H 1 noname 0.0623 42 H18 7.0439 6.6880 5.4717 H 1 noname 0.0622 @BOND 1 1 9 1 2 1 10 1 3 2 13 2 4 3 16 1 5 3 35 1 6 4 16 2 7 5 17 2 8 6 18 1 9 6 19 1 10 7 9 1 11 7 11 1 12 7 13 1 13 12 8 1 14 8 17 1 15 8 34 1 16 9 12 1 17 9 25 1 18 10 11 1 19 10 14 1 20 10 15 1 21 11 16 1 22 11 26 1 23 12 13 1 24 12 27 1 25 14 29 1 26 14 30 1 27 14 31 1 28 15 28 1 29 15 32 1 30 15 33 1 31 17 18 1 32 18 36 1 33 18 37 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 38 1 38 21 23 2 39 21 39 1 40 22 24 2 41 22 40 1 42 23 24 1 43 23 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1