@MOLECULE sulfoxide, butyl propyl 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.3679 0.8900 0.2176 C.3 1 UNL11111111 -0.4403 2 C 3.2283 -0.0464 -0.1938 C.3 1 UNL11111111 -0.2283 3 C 1.8771 0.6146 0.0665 C.3 1 UNL11111111 -0.4984 4 S 0.5079 -0.5241 -0.4119 S.O 1 UNL11111111 1.0592 5 O 0.5220 -1.6280 0.5787 O.2 1 UNL11111111 -0.7909 6 C -0.8817 0.5873 0.0740 C.3 1 UNL11111111 -0.5009 7 C -2.2180 -0.1082 -0.1674 C.3 1 UNL11111111 -0.2492 8 C -3.3796 0.8115 0.2436 C.3 1 UNL11111111 -0.2509 9 C -4.7238 0.1335 -0.0186 C.3 1 UNL11111111 -0.4423 10 H 4.3175 1.1390 1.2837 H 1 UNL11111111 0.1459 11 H 5.3439 0.4256 0.0374 H 1 UNL11111111 0.1421 12 H 4.3415 1.8296 -0.3438 H 1 UNL11111111 0.1387 13 H 3.3422 -0.3177 -1.2618 H 1 UNL11111111 0.1348 14 H 3.3118 -0.9990 0.3739 H 1 UNL11111111 0.1559 15 H 1.7961 0.8895 1.1326 H 1 UNL11111111 0.1633 16 H 1.7843 1.5492 -0.5084 H 1 UNL11111111 0.1531 17 H -0.7944 0.8711 1.1373 H 1 UNL11111111 0.1628 18 H -0.8147 1.5191 -0.5090 H 1 UNL11111111 0.1530 19 H -2.3370 -0.3968 -1.2296 H 1 UNL11111111 0.1378 20 H -2.2754 -1.0551 0.4118 H 1 UNL11111111 0.1584 21 H -3.2930 1.0751 1.3149 H 1 UNL11111111 0.1368 22 H -3.3234 1.7662 -0.3109 H 1 UNL11111111 0.1295 23 H -5.5588 0.7800 0.2734 H 1 UNL11111111 0.1411 24 H -4.8522 -0.1108 -1.0786 H 1 UNL11111111 0.1407 25 H -4.8184 -0.8002 0.5486 H 1 UNL11111111 0.1483 @BOND 1 13 2 1 2 19 7 1 3 24 9 1 4 16 3 1 5 18 6 1 6 4 3 1 7 4 6 1 8 4 5 2 9 12 1 1 10 22 8 1 11 2 3 1 12 2 1 1 13 2 14 1 14 7 6 1 15 7 8 1 16 7 20 1 17 9 8 1 18 9 23 1 19 9 25 1 20 11 1 1 21 3 15 1 22 6 17 1 23 1 10 1 24 8 21 1