@MOLECULE (1R,2S)-1-isohexylsulfanyl-2-methyl-cyclopropane 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.7751 0.0413 0.4861 C.3 1 UNL111 -0.0585 2 C 4.2854 -1.2307 -0.2009 C.3 1 UNL111 -0.4540 3 C 4.8658 1.1203 0.4575 C.3 1 UNL111 -0.4572 4 C 2.5040 0.5729 -0.2037 C.3 1 UNL111 -0.2863 5 C 1.2892 -0.3241 0.0820 C.3 1 UNL111 -0.2630 6 C 0.0480 0.2616 -0.5835 C.3 1 UNL111 -0.3119 7 S -1.3924 -0.8377 -0.2447 S.3 1 UNL111 -0.0249 8 C -2.7512 0.2030 -0.7992 C.3 1 UNL111 -0.2558 9 H -2.8279 0.2029 -1.8926 H 1 UNL111 0.1681 10 C -3.1244 1.4663 -0.0578 C.3 1 UNL111 -0.3362 11 C -4.0456 0.2689 -0.0032 C.3 1 UNL111 -0.0951 12 H -4.9724 0.3086 -0.5949 H 1 UNL111 0.1521 13 C -4.2373 -0.4797 1.2862 C.3 1 UNL111 -0.4360 14 H 3.5356 -0.1958 1.5507 H 1 UNL111 0.1298 15 H 5.1981 -1.6008 0.2782 H 1 UNL111 0.1415 16 H 3.5428 -2.0351 -0.1574 H 1 UNL111 0.1439 17 H 4.5163 -1.0520 -1.2566 H 1 UNL111 0.1445 18 H 5.1307 1.3944 -0.5690 H 1 UNL111 0.1447 19 H 4.5416 2.0311 0.9716 H 1 UNL111 0.1414 20 H 5.7798 0.7728 0.9507 H 1 UNL111 0.1430 21 H 2.2960 1.6017 0.1460 H 1 UNL111 0.1374 22 H 2.6724 0.6516 -1.2932 H 1 UNL111 0.1399 23 H 1.4902 -1.3498 -0.2875 H 1 UNL111 0.1499 24 H 1.1464 -0.4186 1.1771 H 1 UNL111 0.1476 25 H -0.1632 1.2759 -0.2022 H 1 UNL111 0.1523 26 H 0.1901 0.3509 -1.6747 H 1 UNL111 0.1534 27 H -2.5784 1.7648 0.8344 H 1 UNL111 0.1664 28 H -3.4120 2.3497 -0.6217 H 1 UNL111 0.1575 29 H -5.1060 -0.0951 1.8371 H 1 UNL111 0.1486 30 H -4.4072 -1.5501 1.1044 H 1 UNL111 0.1562 31 H -3.3731 -0.4016 1.9596 H 1 UNL111 0.1608 @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