@MOLECULE (2R)-2-[(R)-tert-butylsulfinyl]butane 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.3558 1.4642 -0.9105 C.3 1 UNL11111111 -0.4482 2 C 2.4789 0.1659 -0.1119 C.3 1 UNL11111111 -0.2422 3 C 1.2330 -0.7143 -0.2396 C.3 1 UNL11111111 -0.2890 4 H 0.8826 -0.6866 -1.2949 H 1 UNL11111111 0.1479 5 C 1.5464 -2.1551 0.1497 C.3 1 UNL11111111 -0.4427 6 S -0.1300 -0.1205 0.8881 S.O 1 UNL11111111 0.9593 7 O 0.1666 1.2956 1.2409 O.2 1 UNL11111111 -0.7888 8 C -1.5768 -0.0118 -0.3129 C.3 1 UNL11111111 -0.0668 9 C -1.8564 -1.3950 -0.8930 C.3 1 UNL11111111 -0.4641 10 C -2.7701 0.4616 0.5162 C.3 1 UNL11111111 -0.4540 11 C -1.2899 0.9946 -1.4209 C.3 1 UNL11111111 -0.4660 12 H 2.1200 1.2806 -1.9619 H 1 UNL11111111 0.1324 13 H 1.5692 2.1129 -0.4926 H 1 UNL11111111 0.1759 14 H 3.2878 2.0389 -0.8720 H 1 UNL11111111 0.1428 15 H 3.3650 -0.3986 -0.4668 H 1 UNL11111111 0.1323 16 H 2.6911 0.4068 0.9506 H 1 UNL11111111 0.1529 17 H 0.6718 -2.8133 0.0833 H 1 UNL11111111 0.1422 18 H 2.3089 -2.5797 -0.5187 H 1 UNL11111111 0.1482 19 H 1.9457 -2.2349 1.1697 H 1 UNL11111111 0.1535 20 H -2.0458 -2.1477 -0.1184 H 1 UNL11111111 0.1485 21 H -2.7558 -1.3682 -1.5253 H 1 UNL11111111 0.1550 22 H -1.0449 -1.7635 -1.5308 H 1 UNL11111111 0.1446 23 H -2.5818 1.4425 0.9809 H 1 UNL11111111 0.1682 24 H -3.6623 0.5787 -0.1118 H 1 UNL11111111 0.1465 25 H -3.0349 -0.2369 1.3183 H 1 UNL11111111 0.1462 26 H -0.4852 0.6775 -2.0934 H 1 UNL11111111 0.1423 27 H -2.1778 1.1611 -2.0445 H 1 UNL11111111 0.1502 28 H -1.0029 1.9772 -1.0103 H 1 UNL11111111 0.1729 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1