@MOLECULE 71393893 32 32 1 SMALL USER_CHARGES @ATOM 1 S1 2.7985 3.6577 -0.0101 S.3 1 noname -0.1076 2 O1 0.4916 0.2629 2.9808 O.3 1 noname -0.2785 3 O2 0.4998 3.0328 -1.7477 O.3 1 noname -0.2742 4 N1 -2.3065 -2.5185 0.9653 N.3 1 noname -0.3301 5 C1 -0.5302 0.7525 0.8957 C.2 1 noname -0.0180 6 C2 -1.6077 -0.1880 1.1890 C.3 1 noname 0.0259 7 C3 0.4936 0.9453 1.8159 C.2 1 noname -0.0115 8 C4 -0.5281 1.4551 -0.3036 C.2 1 noname -0.0190 9 C5 -1.2274 -1.5767 0.6716 C.3 1 noname -0.0035 10 C6 0.4978 2.3505 -0.5828 C.2 1 noname 0.0039 11 C7 1.5195 1.8407 1.5368 C.2 1 noname -0.0038 12 C8 1.5216 2.5433 0.3374 C.2 1 noname 0.0003 13 C9 -0.2114 1.0077 3.9644 C.3 1 noname 0.0423 14 C10 -0.2017 4.2561 -1.5809 C.3 1 noname 0.0423 15 C11 4.1315 2.7968 -0.8597 C.3 1 noname -0.0135 16 H1 -2.5231 0.1441 0.6992 H 1 noname 0.0330 17 H2 -1.7678 -0.2328 2.2662 H 1 noname 0.0330 18 H3 -1.2794 1.3136 -0.9789 H 1 noname 0.0654 19 H4 -1.0674 -1.5319 -0.4056 H 1 noname 0.0429 20 H5 -0.3121 -1.9088 1.1614 H 1 noname 0.0429 21 H6 2.2708 1.9822 2.2120 H 1 noname 0.0662 22 H7 -2.0525 -3.4461 0.6197 H 1 noname 0.1184 23 H8 -3.1648 -2.2071 0.5060 H 1 noname 0.1184 24 H9 -0.2131 0.4568 4.9049 H 1 noname 0.0535 25 H10 -1.2381 1.1668 3.6347 H 1 noname 0.0535 26 H11 0.2773 1.9713 4.1086 H 1 noname 0.0535 27 H12 -0.2001 4.8070 -2.5214 H 1 noname 0.0535 28 H13 -1.2295 4.0479 -1.2836 H 1 noname 0.0535 29 H14 0.2859 4.8524 -0.8096 H 1 noname 0.0535 30 H15 4.9360 3.4989 -1.0786 H 1 noname 0.0347 31 H16 3.7552 2.3736 -1.7910 H 1 noname 0.0347 32 H17 4.5106 1.9967 -0.2240 H 1 noname 0.0347 @BOND 1 1 12 1 2 1 15 1 3 2 7 1 4 2 13 1 5 3 10 1 6 3 14 1 7 4 9 1 8 4 22 1 9 4 23 1 10 5 6 1 11 5 7 1 12 5 8 2 13 6 9 1 14 6 16 1 15 6 17 1 16 7 11 2 17 8 10 1 18 8 18 1 19 9 19 1 20 9 20 1 21 10 12 2 22 11 12 1 23 11 21 1 24 13 24 1 25 13 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @SUBSTRUCTURE 1 noname 1