@MOLECULE 1-[(R)-isobutylsulfinyl]pentane 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.7688 -0.6270 0.0226 C.3 1 UNL111 -0.4413 2 C 4.5317 0.2490 0.2189 C.3 1 UNL111 -0.2544 3 C 3.2473 -0.5471 -0.0474 C.3 1 UNL111 -0.2724 4 C 2.0084 0.3386 0.1618 C.3 1 UNL111 -0.2506 5 C 0.7371 -0.4642 -0.0982 C.3 1 UNL111 -0.4987 6 S -0.7489 0.5974 0.1673 S.O 1 UNL111 1.0634 7 O -0.8292 1.5008 -1.0071 O.2 1 UNL111 -0.7942 8 C -2.0103 -0.7166 -0.1197 C.3 1 UNL111 -0.5162 9 C -3.4308 -0.1397 -0.0776 C.3 1 UNL111 -0.0370 10 C -4.4100 -1.1619 -0.6770 C.3 1 UNL111 -0.4574 11 C -3.8597 0.2027 1.3547 C.3 1 UNL111 -0.4580 12 H 6.6891 -0.0622 0.2091 H 1 UNL111 0.1427 13 H 5.7654 -1.4849 0.7037 H 1 UNL111 0.1405 14 H 5.8246 -1.0183 -0.9997 H 1 UNL111 0.1452 15 H 4.5185 0.6587 1.2463 H 1 UNL111 0.1315 16 H 4.5796 1.1257 -0.4556 H 1 UNL111 0.1391 17 H 3.2590 -0.9454 -1.0794 H 1 UNL111 0.1396 18 H 3.2042 -1.4283 0.6179 H 1 UNL111 0.1327 19 H 2.0199 0.7526 1.1888 H 1 UNL111 0.1373 20 H 2.0631 1.2143 -0.5199 H 1 UNL111 0.1561 21 H 0.7463 -0.8582 -1.1295 H 1 UNL111 0.1643 22 H 0.6822 -1.3349 0.5736 H 1 UNL111 0.1526 23 H -1.8367 -1.1943 -1.0997 H 1 UNL111 0.1628 24 H -1.8897 -1.5039 0.6396 H 1 UNL111 0.1558 25 H -3.4771 0.7899 -0.7036 H 1 UNL111 0.1532 26 H -4.3988 -2.1053 -0.1229 H 1 UNL111 0.1412 27 H -5.4372 -0.7815 -0.6593 H 1 UNL111 0.1447 28 H -4.1650 -1.3830 -1.7218 H 1 UNL111 0.1460 29 H -4.8988 0.5513 1.3778 H 1 UNL111 0.1435 30 H -3.7924 -0.6662 2.0166 H 1 UNL111 0.1400 31 H -3.2486 1.0017 1.7877 H 1 UNL111 0.1482 @BOND 1 28 10 1 2 21 5 1 3 23 8 1 4 17 3 1 5 7 6 2 6 14 1 1 7 25 9 1 8 10 27 1 9 10 26 1 10 10 9 1 11 20 4 1 12 16 2 1 13 8 9 1 14 8 6 1 15 8 24 1 16 5 4 1 17 5 6 1 18 5 22 1 19 9 11 1 20 3 4 1 21 3 2 1 22 3 18 1 23 1 12 1 24 1 2 1 25 1 13 1 26 4 19 1 27 2 15 1 28 11 29 1 29 11 31 1 30 11 30 1