@MOLECULE hexanoyl(dimethyl)sulfonium 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.3756 -0.4636 0.0787 C.3 1 UNL111 -0.4424 2 C 4.1183 0.3986 -0.0269 C.3 1 UNL111 -0.2516 3 C 2.8524 -0.4642 0.0669 C.3 1 UNL111 -0.2700 4 C 1.6005 0.4050 -0.0890 C.3 1 UNL111 -0.2557 5 C 0.3278 -0.4396 0.0494 C.3 1 UNL111 -0.3726 6 C -0.8835 0.4329 -0.0826 C.2 1 UNL111 0.5970 7 O -0.8708 1.5815 -0.4214 O.2 1 UNL111 -0.4771 8 S -2.4345 -0.3441 0.3898 S.3 1 UNL111 -0.4243 9 C -3.1878 -1.7195 -0.5389 C.3 1 UNL111 -0.2948 10 C -3.6557 1.0285 0.1757 C.3 1 UNL111 -0.3096 11 H 6.2823 0.1507 0.0445 H 1 UNL111 0.1419 12 H 5.3976 -1.0297 1.0163 H 1 UNL111 0.1419 13 H 5.4372 -1.1855 -0.7432 H 1 UNL111 0.1416 14 H 4.1156 1.1626 0.7739 H 1 UNL111 0.1362 15 H 4.1253 0.9616 -0.9796 H 1 UNL111 0.1363 16 H 2.8729 -1.2505 -0.7101 H 1 UNL111 0.1349 17 H 2.8319 -0.9947 1.0373 H 1 UNL111 0.1367 18 H 1.5986 1.2152 0.6673 H 1 UNL111 0.1513 19 H 1.6077 0.9225 -1.0690 H 1 UNL111 0.1515 20 H 0.3082 -1.2406 -0.7189 H 1 UNL111 0.1698 21 H 0.3245 -0.9718 1.0264 H 1 UNL111 0.1835 22 H -3.4377 -1.4258 -1.5606 H 1 UNL111 0.1335 23 H -2.4748 -2.5498 -0.5548 H 1 UNL111 0.1457 24 H -4.0924 -2.0345 -0.0086 H 1 UNL111 0.1473 25 H -3.7332 1.3218 -0.8738 H 1 UNL111 0.1429 26 H -4.6248 0.6978 0.5546 H 1 UNL111 0.1442 27 H -3.3011 1.8856 0.7601 H 1 UNL111 0.1619 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 8 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 9 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 10 27 1