@MOLECULE sulfoxide, butyl isopropyl 25 24 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.4913 -0.0198 -0.0255 C.3 1 UNL1 -0.4420 2 C 3.1702 0.6500 0.3524 C.3 1 UNL1 -0.2503 3 C 1.9786 -0.1596 -0.1849 C.3 1 UNL1 -0.2505 4 C 0.6639 0.5255 0.1760 C.3 1 UNL1 -0.4958 5 S -0.7581 -0.4570 -0.4688 S.O 1 UNL1 1.0313 6 O -0.6871 -1.7740 0.2155 O.2 1 UNL1 -0.7941 7 C -2.1295 0.4642 0.4005 C.3 1 UNL1 -0.2749 8 C -2.3235 1.8289 -0.2451 C.3 1 UNL1 -0.4457 9 C -3.3982 -0.3736 0.3111 C.3 1 UNL1 -0.4402 10 H 5.3482 0.5590 0.3362 H 1 UNL1 0.1406 11 H 4.5682 -1.0249 0.4060 H 1 UNL1 0.1484 12 H 4.5961 -0.1193 -1.1115 H 1 UNL1 0.1411 13 H 3.0974 0.7462 1.4524 H 1 UNL1 0.1359 14 H 3.1410 1.6808 -0.0461 H 1 UNL1 0.1288 15 H 2.0807 -0.2814 -1.2807 H 1 UNL1 0.1386 16 H 2.0109 -1.1879 0.2372 H 1 UNL1 0.1614 17 H 0.5919 0.6452 1.2704 H 1 UNL1 0.1599 18 H 0.6179 1.5366 -0.2588 H 1 UNL1 0.1538 19 H -1.8566 0.5878 1.4730 H 1 UNL1 0.1496 20 H -2.5610 1.7604 -1.3146 H 1 UNL1 0.1503 21 H -3.1675 2.3573 0.2230 H 1 UNL1 0.1526 22 H -1.4508 2.4827 -0.1351 H 1 UNL1 0.1401 23 H -3.2460 -1.3926 0.7055 H 1 UNL1 0.1705 24 H -4.2081 0.0741 0.9017 H 1 UNL1 0.1443 25 H -3.7692 -0.4741 -0.7161 H 1 UNL1 0.1463 @BOND 1 20 8 1 2 15 3 1 3 12 1 1 4 25 9 1 5 5 4 1 6 5 6 2 7 5 7 1 8 18 4 1 9 8 22 1 10 8 21 1 11 8 7 1 12 3 4 1 13 3 16 1 14 3 2 1 15 14 2 1 16 1 10 1 17 1 2 1 18 1 11 1 19 4 17 1 20 9 7 1 21 9 23 1 22 9 24 1 23 2 13 1 24 7 19 1