@MOLECULE 2-isobutylsulfanyl-2-methyl-pentane 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.9667 0.4319 -0.3098 C.3 1 UNL111 -0.0486 2 C -4.2694 -0.3022 0.0501 C.3 1 UNL111 -0.4574 3 C -2.9287 1.7892 0.4008 C.3 1 UNL111 -0.4532 4 C -1.7807 -0.4515 0.0968 C.3 1 UNL111 -0.3186 5 S -0.2193 0.2209 -0.6089 S.3 1 UNL111 -0.1335 6 C 1.1019 -0.9046 0.0913 C.3 1 UNL111 0.0898 7 C 0.9842 -1.0026 1.6091 C.3 1 UNL111 -0.4702 8 C 0.9509 -2.2951 -0.5301 C.3 1 UNL111 -0.4711 9 C 2.4527 -0.3081 -0.3387 C.3 1 UNL111 -0.2933 10 C 2.8056 1.0344 0.3163 C.3 1 UNL111 -0.2469 11 C 4.1791 1.5120 -0.1604 C.3 1 UNL111 -0.4403 12 H -2.9546 0.6008 -1.4158 H 1 UNL111 0.1422 13 H -5.1451 0.2967 -0.2233 H 1 UNL111 0.1466 14 H -4.3508 -1.2586 -0.4764 H 1 UNL111 0.1422 15 H -4.3341 -0.5041 1.1244 H 1 UNL111 0.1450 16 H -2.8685 1.6748 1.4880 H 1 UNL111 0.1437 17 H -2.0662 2.3901 0.0879 H 1 UNL111 0.1566 18 H -3.8263 2.3763 0.1785 H 1 UNL111 0.1417 19 H -1.7006 -0.5062 1.1960 H 1 UNL111 0.1525 20 H -1.9238 -1.4821 -0.2722 H 1 UNL111 0.1495 21 H 0.1122 -1.5872 1.9249 H 1 UNL111 0.1472 22 H 1.8674 -1.4984 2.0348 H 1 UNL111 0.1543 23 H 0.9114 -0.0184 2.0903 H 1 UNL111 0.1595 24 H 1.0071 -2.2684 -1.6264 H 1 UNL111 0.1594 25 H 1.7483 -2.9662 -0.1851 H 1 UNL111 0.1502 26 H 0.0008 -2.7729 -0.2653 H 1 UNL111 0.1487 27 H 3.2505 -1.0417 -0.0972 H 1 UNL111 0.1435 28 H 2.4912 -0.2004 -1.4423 H 1 UNL111 0.1517 29 H 2.0436 1.8018 0.0796 H 1 UNL111 0.1508 30 H 2.8037 0.9382 1.4179 H 1 UNL111 0.1343 31 H 4.9662 0.7957 0.0975 H 1 UNL111 0.1392 32 H 4.1985 1.6501 -1.2474 H 1 UNL111 0.1438 33 H 4.4440 2.4720 0.2964 H 1 UNL111 0.1408 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 6 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 7 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 26 1 26 9 27 1 27 9 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 11 33 1