@MOLECULE (2S)-2-[(R)-butylsulfinyl]pentane 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.0847 0.7597 -0.2661 C.3 1 UNL1111111 -0.4411 2 C 3.9261 -0.2134 -0.4843 C.3 1 UNL1111111 -0.2524 3 C 2.6362 0.3256 0.1549 C.3 1 UNL1111111 -0.2516 4 C 1.4787 -0.6381 -0.0885 C.3 1 UNL1111111 -0.4919 5 S -0.0604 0.0109 0.6994 S.O 1 UNL1111111 1.0356 6 O -0.1740 1.4220 0.2456 O.2 1 UNL1111111 -0.7994 7 C -1.3089 -0.9421 -0.3050 C.3 1 UNL1111111 -0.3009 8 H -1.1420 -0.7214 -1.3835 H 1 UNL1111111 0.1559 9 C -1.1372 -2.4346 -0.0516 C.3 1 UNL1111111 -0.4484 10 C -2.7244 -0.4974 0.0782 C.3 1 UNL1111111 -0.2663 11 C -3.1025 0.8558 -0.5415 C.3 1 UNL1111111 -0.2628 12 C -4.5727 1.1787 -0.2744 C.3 1 UNL1111111 -0.4402 13 H 5.2785 0.9216 0.8001 H 1 UNL1111111 0.1418 14 H 6.0101 0.3847 -0.7166 H 1 UNL1111111 0.1404 15 H 4.8740 1.7385 -0.7139 H 1 UNL1111111 0.1486 16 H 3.7721 -0.3783 -1.5673 H 1 UNL1111111 0.1345 17 H 4.1773 -1.2021 -0.0581 H 1 UNL1111111 0.1284 18 H 2.8023 0.4917 1.2370 H 1 UNL1111111 0.1399 19 H 2.4017 1.3282 -0.2667 H 1 UNL1111111 0.1650 20 H 1.3382 -0.7882 -1.1716 H 1 UNL1111111 0.1567 21 H 1.6959 -1.6267 0.3464 H 1 UNL1111111 0.1536 22 H -1.2743 -2.7021 1.0039 H 1 UNL1111111 0.1498 23 H -1.8885 -3.0084 -0.6152 H 1 UNL1111111 0.1529 24 H -0.1615 -2.8166 -0.3741 H 1 UNL1111111 0.1431 25 H -3.4514 -1.2619 -0.2673 H 1 UNL1111111 0.1377 26 H -2.8549 -0.4590 1.1767 H 1 UNL1111111 0.1401 27 H -2.4572 1.6661 -0.1366 H 1 UNL1111111 0.1748 28 H -2.9069 0.8485 -1.6297 H 1 UNL1111111 0.1351 29 H -4.8475 2.1443 -0.7149 H 1 UNL1111111 0.1447 30 H -5.2379 0.4211 -0.7017 H 1 UNL1111111 0.1364 31 H -4.7798 1.2384 0.7997 H 1 UNL1111111 0.1399 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 10 11 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 3 18 1 18 3 19 1 19 4 20 1 20 4 21 1 21 9 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1