@MOLECULE DB02618 29 28 1 SMALL USER_CHARGES @ATOM 1 S1 1.9355 -2.9464 -0.3371 S 1 noname -0.1435 2 O1 3.1068 -3.1197 0.7241 O.2 1 noname -0.3219 3 O2 2.3072 -3.7303 -1.6696 O.2 1 noname -0.3219 4 O3 0.5001 -3.5695 0.3013 O.3 1 noname -0.3219 5 C1 1.7175 -1.1990 -0.7101 C.3 1 noname 0.0322 6 C2 0.6989 -0.5940 0.2582 C.3 1 noname 0.0042 7 C3 0.5136 0.8913 -0.0588 C.3 1 noname -0.0100 8 N1 -0.4596 1.4693 0.8664 N.4 1 noname 0.0082 9 C4 -0.6367 2.8886 0.5635 C.3 1 noname -0.0134 10 C5 -1.7393 0.7770 0.7229 C.3 1 noname -0.0213 11 C6 0.0238 1.3203 2.2381 C.3 1 noname -0.0213 12 C7 -1.1427 3.0444 -0.8719 C.3 1 noname -0.0162 13 H1 2.6401 -0.6624 -0.4887 H 1 noname 0.0368 14 H2 1.2458 -1.0920 -1.6869 H 1 noname 0.0368 15 H3 -0.2552 -1.0805 0.0556 H 1 noname 0.0338 16 H4 1.1390 -0.6508 1.2538 H 1 noname 0.0338 17 H5 1.4592 1.3922 0.1486 H 1 noname 0.0940 18 H6 0.0650 0.9625 -1.0496 H 1 noname 0.0940 19 H7 -1.4238 3.2418 1.2298 H 1 noname 0.0937 20 H8 0.3578 3.3321 0.6116 H 1 noname 0.0937 21 H9 -2.1461 0.5569 1.7099 H 1 noname 0.0902 22 H10 -2.4364 1.4117 0.1759 H 1 noname 0.0902 23 H11 -1.5895 -0.1538 0.1759 H 1 noname 0.0902 24 H12 0.1092 0.2610 2.4803 H 1 noname 0.0902 25 H13 1.0008 1.7945 2.3325 H 1 noname 0.0902 26 H14 -0.6780 1.7945 2.9242 H 1 noname 0.0902 27 H15 -1.2976 2.0591 -1.3116 H 1 noname 0.0296 28 H16 -2.0848 3.5926 -0.8676 H 1 noname 0.0296 29 H17 -0.4061 3.5926 -1.4593 H 1 noname 0.0296 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 9 19 1 19 9 20 1 20 10 21 1 21 10 22 1 22 10 23 1 23 11 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 12 29 1 @SUBSTRUCTURE 1 noname 1