@MOLECULE (1S,2S)-1-isohexylsulfanyl-2-methyl-cyclopropane 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.9596 -0.1277 0.1560 C.3 1 UNL11111111 -0.0582 2 C 4.1925 -1.0194 -1.0690 C.3 1 UNL11111111 -0.4542 3 C 5.1052 0.8849 0.2887 C.3 1 UNL11111111 -0.4572 4 C 2.6174 0.6221 0.0492 C.3 1 UNL11111111 -0.2875 5 C 1.4262 -0.3217 0.2771 C.3 1 UNL11111111 -0.2627 6 C 0.1220 0.4692 0.2427 C.3 1 UNL11111111 -0.3105 7 S -1.2775 -0.6800 0.5861 S.3 1 UNL11111111 -0.0309 8 C -2.6988 0.3716 0.2538 C.3 1 UNL11111111 -0.2526 9 H -2.8535 1.1174 1.0396 H 1 UNL11111111 0.1703 10 C -3.0801 0.7282 -1.1650 C.3 1 UNL11111111 -0.3344 11 C -3.9151 -0.2685 -0.3933 C.3 1 UNL11111111 -0.0983 12 H -3.8610 -1.3247 -0.6920 H 1 UNL11111111 0.1634 13 C -5.2842 0.1175 0.0979 C.3 1 UNL11111111 -0.4390 14 H 3.9434 -0.7694 1.0701 H 1 UNL11111111 0.1302 15 H 5.1378 -1.5664 -0.9869 H 1 UNL11111111 0.1415 16 H 3.3936 -1.7601 -1.1837 H 1 UNL11111111 0.1439 17 H 4.2311 -0.4309 -1.9918 H 1 UNL11111111 0.1443 18 H 5.1315 1.5736 -0.5624 H 1 UNL11111111 0.1445 19 H 5.0050 1.4852 1.1990 H 1 UNL11111111 0.1415 20 H 6.0766 0.3809 0.3332 H 1 UNL11111111 0.1432 21 H 2.5910 1.4399 0.7942 H 1 UNL11111111 0.1381 22 H 2.5356 1.1103 -0.9389 H 1 UNL11111111 0.1397 23 H 1.4268 -1.1165 -0.4959 H 1 UNL11111111 0.1491 24 H 1.5503 -0.8429 1.2481 H 1 UNL11111111 0.1485 25 H 0.1271 1.2753 0.9972 H 1 UNL11111111 0.1526 26 H -0.0228 0.9492 -0.7410 H 1 UNL11111111 0.1527 27 H -3.4729 1.7198 -1.3749 H 1 UNL11111111 0.1599 28 H -2.4763 0.3896 -2.0036 H 1 UNL11111111 0.1649 29 H -6.0460 -0.0676 -0.6720 H 1 UNL11111111 0.1532 30 H -5.5629 -0.4670 0.9860 H 1 UNL11111111 0.1548 31 H -5.3517 1.1774 0.3726 H 1 UNL11111111 0.1490 @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 11 12 1 12 8 11 1 13 11 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 6 25 1 26 6 26 1 27 10 27 1 28 10 28 1 29 13 29 1 30 13 30 1 31 13 31 1