@MOLECULE tert-butyl ethyl sulfoxide 22 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.0033 0.4917 -0.0241 C.3 1 UNL1 -0.4193 2 C 1.5520 0.8483 0.2500 C.3 1 UNL1 -0.4640 3 S 0.4478 -0.4276 -0.4954 S.O 1 UNL1 0.9974 4 O 0.6373 -1.6605 0.3159 O.2 1 UNL1 -0.7927 5 C -1.2370 0.2293 0.0281 C.3 1 UNL1 -0.0747 6 C -1.4715 1.5915 -0.6190 C.3 1 UNL1 -0.4632 7 C -2.2588 -0.7810 -0.4928 C.3 1 UNL1 -0.4546 8 C -1.3356 0.3264 1.5462 C.3 1 UNL1 -0.4660 9 H 3.6802 1.2269 0.4312 H 1 UNL1 0.1427 10 H 3.2715 -0.4892 0.4004 H 1 UNL1 0.1642 11 H 3.2378 0.4600 -1.0952 H 1 UNL1 0.1440 12 H 1.3807 0.9185 1.3387 H 1 UNL1 0.1613 13 H 1.3011 1.8317 -0.1779 H 1 UNL1 0.1511 14 H -1.3532 1.5690 -1.7091 H 1 UNL1 0.1486 15 H -2.4999 1.9315 -0.4271 H 1 UNL1 0.1555 16 H -0.8142 2.3725 -0.2214 H 1 UNL1 0.1426 17 H -2.0871 -1.7876 -0.0792 H 1 UNL1 0.1688 18 H -3.2778 -0.4945 -0.2030 H 1 UNL1 0.1468 19 H -2.2524 -0.8681 -1.5856 H 1 UNL1 0.1461 20 H -0.7110 1.1209 1.9671 H 1 UNL1 0.1406 21 H -2.3657 0.5351 1.8627 H 1 UNL1 0.1508 22 H -1.0439 -0.6180 2.0352 H 1 UNL1 0.1741 @BOND 1 14 6 1 2 19 7 1 3 11 1 1 4 6 15 1 5 6 16 1 6 6 5 1 7 3 5 1 8 3 2 1 9 3 4 2 10 7 18 1 11 7 17 1 12 7 5 1 13 13 2 1 14 1 2 1 15 1 10 1 16 1 9 1 17 5 8 1 18 2 12 1 19 8 21 1 20 8 20 1 21 8 22 1