@MOLECULE 119025973 30 31 1 SMALL USER_CHARGES @ATOM 1 S1 0.3413 -0.1161 -0.2780 S.3 1 noname -0.1892 2 O1 1.5310 -6.3528 -1.7132 O.3 1 noname -0.2168 3 O2 3.5103 -7.4271 -1.7417 O.2 1 noname -0.2533 4 O3 4.0145 -0.2871 1.1255 O.2 1 noname -0.2911 5 C1 3.4966 -5.2558 -2.7912 C.3 1 noname 0.0671 6 C2 3.3966 -4.0415 -1.9869 C.2 1 noname -0.0284 7 C3 2.2966 -3.2034 -2.1275 C.2 1 noname -0.0387 8 C4 4.4013 -3.7235 -1.0805 C.2 1 noname -0.0387 9 C5 3.2062 -1.7292 -0.4553 C.2 1 noname -0.0150 10 C6 4.9029 -5.5662 -3.0312 C.3 1 noname -0.0490 11 C7 2.2014 -2.0472 -1.3617 C.2 1 noname -0.0145 12 C8 4.3061 -2.5674 -0.3148 C.2 1 noname -0.0145 13 C9 2.8381 -6.4177 -2.0447 C.2 1 noname 0.1386 14 C10 3.1110 -0.5731 0.3104 C.2 1 noname 0.0806 15 C11 2.0110 0.2650 0.1699 C.2 1 noname 0.0492 16 C12 1.9088 1.6497 0.3421 C.2 1 noname 0.0088 17 C13 0.6381 2.2393 0.1260 C.2 1 noname -0.0151 18 C14 -0.4680 1.4549 -0.2461 C.2 1 noname 0.0288 19 H1 2.9904 -5.1030 -3.7444 H 1 noname 0.0456 20 H2 1.5593 -3.4367 -2.7926 H 1 noname 0.0626 21 H3 5.2085 -4.3385 -0.9774 H 1 noname 0.0626 22 H4 4.9775 -6.4728 -3.6317 H 1 noname 0.0242 23 H5 5.3720 -4.7384 -3.5631 H 1 noname 0.0242 24 H6 5.4090 -5.7190 -2.0780 H 1 noname 0.0242 25 H7 1.3943 -1.4322 -1.4648 H 1 noname 0.0630 26 H8 5.0434 -2.3340 0.3503 H 1 noname 0.0630 27 H9 2.7158 2.2120 0.6122 H 1 noname 0.0639 28 H10 0.5246 3.2463 0.2421 H 1 noname 0.0631 29 H11 -1.4362 1.7124 -0.4379 H 1 noname 0.0739 30 H12 1.2050 -6.8144 -0.9125 H 1 noname 0.2213 @BOND 1 1 15 1 2 1 18 1 3 2 13 1 4 2 30 1 5 3 13 2 6 4 14 2 7 5 6 1 8 5 10 1 9 5 13 1 10 5 19 1 11 6 7 2 12 6 8 1 13 7 11 1 14 7 20 1 15 8 12 2 16 8 21 1 17 9 11 2 18 9 12 1 19 9 14 1 20 10 22 1 21 10 23 1 22 10 24 1 23 11 25 1 24 12 26 1 25 14 15 1 26 15 16 2 27 16 17 1 28 16 27 1 29 17 18 2 30 17 28 1 31 18 29 1 @SUBSTRUCTURE 1 noname 1