@MOLECULE 1-isobutylsulfanyl-3,3-dimethyl-butane 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.6040 0.0450 0.2094 C.3 1 UNL111111 -0.0484 2 C 3.9604 -1.1652 -0.6608 C.3 1 UNL111111 -0.4545 3 C 4.6243 1.1699 -0.0317 C.3 1 UNL111111 -0.4573 4 C 2.2019 0.5782 -0.1114 C.3 1 UNL111111 -0.3296 5 S 0.9168 -0.5762 0.5259 S.3 1 UNL111111 -0.0726 6 C -0.6166 0.2814 -0.0309 C.3 1 UNL111111 -0.3052 7 C -1.8207 -0.5918 0.3022 C.3 1 UNL111111 -0.2911 8 C -3.1686 0.0659 -0.0901 C.3 1 UNL111111 0.1295 9 C -3.2226 0.3429 -1.5999 C.3 1 UNL111111 -0.4664 10 C -4.2965 -0.9166 0.2786 C.3 1 UNL111111 -0.4689 11 C -3.3780 1.3769 0.6820 C.3 1 UNL111111 -0.4664 12 H 3.6625 -0.2525 1.2867 H 1 UNL111111 0.1420 13 H 4.9932 -1.4861 -0.4861 H 1 UNL111111 0.1429 14 H 3.3158 -2.0263 -0.4486 H 1 UNL111111 0.1552 15 H 3.8611 -0.9395 -1.7278 H 1 UNL111111 0.1445 16 H 4.5993 1.5201 -1.0688 H 1 UNL111111 0.1454 17 H 4.4345 2.0307 0.6176 H 1 UNL111111 0.1426 18 H 5.6442 0.8256 0.1727 H 1 UNL111111 0.1469 19 H 2.0531 1.5693 0.3528 H 1 UNL111111 0.1508 20 H 2.0777 0.7102 -1.1999 H 1 UNL111111 0.1522 21 H -0.6868 1.2624 0.4705 H 1 UNL111111 0.1519 22 H -0.5574 0.4714 -1.1166 H 1 UNL111111 0.1508 23 H -1.7422 -1.5708 -0.2129 H 1 UNL111111 0.1500 24 H -1.8455 -0.8241 1.3867 H 1 UNL111111 0.1502 25 H -2.9996 -0.5581 -2.1804 H 1 UNL111111 0.1462 26 H -4.2161 0.6923 -1.9013 H 1 UNL111111 0.1458 27 H -2.5061 1.1151 -1.8959 H 1 UNL111111 0.1427 28 H -4.3055 -1.1309 1.3521 H 1 UNL111111 0.1452 29 H -5.2783 -0.5079 0.0185 H 1 UNL111111 0.1455 30 H -4.1877 -1.8687 -0.2507 H 1 UNL111111 0.1451 31 H -2.6470 2.1386 0.3932 H 1 UNL111111 0.1427 32 H -4.3726 1.7942 0.4914 H 1 UNL111111 0.1458 33 H -3.2862 1.2220 1.7620 H 1 UNL111111 0.1464 @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 7 8 1 8 8 9 1 9 8 10 1 10 8 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 6 21 1 21 6 22 1 22 7 23 1 23 7 24 1 24 9 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 11 33 1