@MOLECULE 91824749 31 32 1 SMALL USER_CHARGES @ATOM 1 S1 -2.2509 2.9220 0.6192 S 1 noname 0.0318 2 S2 3.5266 -1.3662 2.0455 S 1 noname 0.0318 3 O1 -2.0390 1.3179 1.1073 O.3 1 noname -0.0845 4 O2 3.3146 0.2378 1.5575 O.3 1 noname -0.0832 5 O3 -3.0994 2.9588 -0.8419 O.3 1 noname -0.1147 6 O4 -3.0728 3.7096 1.7293 O.2 1 noname -0.1258 7 O5 -0.8302 3.6089 0.4246 O.2 1 noname -0.1258 8 O6 3.6795 -1.4278 3.7275 O.3 1 noname -0.1147 9 O7 4.8406 -1.9559 1.3720 O.2 1 noname -0.1258 10 O8 2.2682 -2.2278 1.5958 O.2 1 noname -0.1258 11 C1 -0.0143 0.5678 0.1229 C.2 1 noname 0.0144 12 C2 1.3437 0.2938 0.2371 C.2 1 noname 0.0067 13 C3 -0.7201 1.0519 1.2182 C.2 1 noname 0.0249 14 C4 -0.0680 1.2619 2.4276 C.2 1 noname 0.0193 15 C5 1.9958 0.5039 1.4466 C.2 1 noname 0.0323 16 C6 1.2899 0.9879 2.5418 C.2 1 noname 0.0096 17 C7 -0.6664 0.3577 -1.0865 C.2 1 noname -0.0296 18 C8 2.0495 -0.1902 -0.8581 C.2 1 noname -0.0316 19 C9 -0.8094 1.7704 3.5780 C.3 1 noname 0.0162 20 C10 0.0395 -0.1263 -2.1818 C.2 1 noname -0.0534 21 C11 1.3974 -0.4003 -2.0676 C.2 1 noname -0.0535 22 H1 1.7684 1.1421 3.4293 H 1 noname 0.0654 23 H2 -1.6628 0.5588 -1.1703 H 1 noname 0.0630 24 H3 3.0460 -0.3913 -0.7743 H 1 noname 0.0630 25 H4 -0.7539 1.0493 4.3936 H 1 noname 0.0280 26 H5 -1.8519 1.9242 3.2993 H 1 noname 0.0280 27 H6 -0.3759 2.7172 3.9001 H 1 noname 0.0280 28 H7 -0.4390 -0.2805 -3.0693 H 1 noname 0.0622 29 H8 1.9154 -0.7555 -2.8713 H 1 noname 0.0622 30 H9 -4.0511 2.7994 -0.6711 H 1 noname 0.2408 31 H10 2.7896 -1.4807 4.1346 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 5 1 3 1 6 2 4 1 7 2 5 2 4 1 6 2 8 1 7 2 9 2 8 2 10 2 9 3 13 1 10 4 15 1 11 5 30 1 12 8 31 1 13 11 12 1 14 11 13 1 15 11 17 2 16 12 15 1 17 12 18 2 18 13 14 2 19 14 16 1 20 14 19 1 21 15 16 2 22 16 22 1 23 17 20 1 24 17 23 1 25 18 21 1 26 18 24 1 27 19 25 1 28 19 26 1 29 19 27 1 30 20 21 2 31 20 28 1 32 21 29 1 @SUBSTRUCTURE 1 noname 1