@MOLECULE methyl propyl sulfoxide 16 15 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.0560 1.1762 0.2390 C.3 1 UNL1 -0.6765 2 S 0.9738 -0.1474 -0.4070 S.O 1 UNL1 1.0950 3 O 1.1936 -1.3268 0.4637 O.2 1 UNL1 -0.7960 4 C -0.6347 0.5853 0.1171 C.3 1 UNL1 -0.5022 5 C -1.7837 -0.3602 -0.2235 C.3 1 UNL1 -0.2296 6 C -3.1247 0.2555 0.1851 C.3 1 UNL1 -0.4401 7 H 3.1018 0.9170 0.0421 H 1 UNL1 0.1777 8 H 1.8455 2.1303 -0.2445 H 1 UNL1 0.1633 9 H 1.9646 1.3050 1.3209 H 1 UNL1 0.1732 10 H -0.6310 0.7933 1.2012 H 1 UNL1 0.1631 11 H -0.7645 1.5549 -0.3880 H 1 UNL1 0.1534 12 H -1.8019 -0.5961 -1.3058 H 1 UNL1 0.1349 13 H -1.6510 -1.3342 0.2967 H 1 UNL1 0.1564 14 H -3.9561 -0.4186 -0.0509 H 1 UNL1 0.1429 15 H -3.1632 0.4547 1.2621 H 1 UNL1 0.1457 16 H -3.3107 1.2013 -0.3341 H 1 UNL1 0.1386 @BOND 1 12 5 1 2 2 4 1 3 2 1 1 4 2 3 2 5 11 4 1 6 16 6 1 7 8 1 1 8 5 4 1 9 5 6 1 10 5 13 1 11 14 6 1 12 7 1 1 13 4 10 1 14 6 15 1 15 1 9 1