@MOLECULE (2R)-2-isohexylsulfanyl-1,1-dimethyl-cyclobutane 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.5531 -0.0663 0.2329 C.3 1 UNL111 -0.0583 2 C 4.8126 -1.4490 -0.3763 C.3 1 UNL111 -0.4541 3 C 5.7216 0.8728 -0.0951 C.3 1 UNL111 -0.4571 4 C 3.2377 0.5331 -0.3012 C.3 1 UNL111 -0.2893 5 C 2.0139 -0.1340 0.3457 C.3 1 UNL111 -0.2610 6 C 0.7324 0.4776 -0.2127 C.3 1 UNL111 -0.3068 7 S -0.7129 -0.3765 0.5499 S.3 1 UNL111 -0.0690 8 C -2.0853 0.3541 -0.3970 C.3 1 UNL111 -0.1987 9 H -1.8109 0.3777 -1.4647 H 1 UNL111 0.1499 10 C -3.4991 -0.2935 -0.1691 C.3 1 UNL111 0.1138 11 C -4.1063 -0.7988 -1.4708 C.3 1 UNL111 -0.4683 12 C -3.6187 -1.3479 0.9157 C.3 1 UNL111 -0.4641 13 C -4.0375 1.1073 0.2750 C.3 1 UNL111 -0.3071 14 C -2.6224 1.7136 0.1152 C.3 1 UNL111 -0.2850 15 H 4.4795 -0.1690 1.3425 H 1 UNL111 0.1304 16 H 4.9221 -1.3938 -1.4646 H 1 UNL111 0.1440 17 H 5.7297 -1.8928 0.0252 H 1 UNL111 0.1413 18 H 3.9913 -2.1417 -0.1629 H 1 UNL111 0.1442 19 H 5.8147 1.0350 -1.1740 H 1 UNL111 0.1443 20 H 5.5927 1.8515 0.3784 H 1 UNL111 0.1414 21 H 6.6726 0.4598 0.2580 H 1 UNL111 0.1431 22 H 3.2156 1.6207 -0.1012 H 1 UNL111 0.1377 23 H 3.1959 0.4272 -1.4003 H 1 UNL111 0.1396 24 H 2.0450 -1.2268 0.1596 H 1 UNL111 0.1502 25 H 2.0648 -0.0128 1.4464 H 1 UNL111 0.1473 26 H 0.6794 1.5576 0.0100 H 1 UNL111 0.1514 27 H 0.6927 0.3690 -1.3103 H 1 UNL111 0.1490 28 H -3.5627 -1.6747 -1.8459 H 1 UNL111 0.1529 29 H -5.1524 -1.0958 -1.3316 H 1 UNL111 0.1507 30 H -4.0864 -0.0363 -2.2572 H 1 UNL111 0.1465 31 H -3.2196 -1.0059 1.8791 H 1 UNL111 0.1581 32 H -4.6696 -1.6141 1.0856 H 1 UNL111 0.1475 33 H -3.0899 -2.2715 0.6474 H 1 UNL111 0.1576 34 H -4.7922 1.5314 -0.3896 H 1 UNL111 0.1414 35 H -4.4312 1.1364 1.2927 H 1 UNL111 0.1449 36 H -2.1841 2.0703 1.0528 H 1 UNL111 0.1529 37 H -2.5543 2.5272 -0.6115 H 1 UNL111 0.1385 @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 10 11 1 11 10 12 1 12 10 13 1 13 13 14 1 14 8 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 6 26 1 27 6 27 1 28 11 28 1 29 11 29 1 30 11 30 1 31 12 31 1 32 12 32 1 33 12 33 1 34 13 34 1 35 13 35 1 36 14 36 1 37 14 37 1