@MOLECULE isohexylsulfanylcyclohexane 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.2896 -1.0498 0.5405 C.3 1 UNL111 -0.2802 2 C -3.6043 -1.7445 0.1506 C.3 1 UNL111 -0.2632 3 C -4.7899 -0.7883 0.3316 C.3 1 UNL111 -0.2647 4 C -4.5840 0.4855 -0.4978 C.3 1 UNL111 -0.2621 5 C -3.2648 1.1766 -0.1161 C.3 1 UNL111 -0.2731 6 C -2.0983 0.2044 -0.3150 C.3 1 UNL111 -0.1238 7 S -0.5442 1.1075 0.1395 S.3 1 UNL111 -0.1083 8 C 0.7609 -0.0527 -0.4450 C.3 1 UNL111 -0.3048 9 C 2.1280 0.5214 -0.0838 C.3 1 UNL111 -0.2609 10 C 3.2249 -0.5007 -0.4194 C.3 1 UNL111 -0.2891 11 C 4.6309 0.0580 -0.1290 C.3 1 UNL111 -0.0585 12 C 4.8767 0.1869 1.3786 C.3 1 UNL111 -0.4537 13 C 5.6866 -0.8690 -0.7469 C.3 1 UNL111 -0.4569 14 H -2.3130 -0.7909 1.6177 H 1 UNL111 0.1523 15 H -1.4484 -1.7565 0.4163 H 1 UNL111 0.1337 16 H -3.5538 -2.0916 -0.8980 H 1 UNL111 0.1358 17 H -3.7480 -2.6514 0.7659 H 1 UNL111 0.1332 18 H -5.7309 -1.2871 0.0366 H 1 UNL111 0.1313 19 H -4.9035 -0.5280 1.4008 H 1 UNL111 0.1384 20 H -4.5845 0.2395 -1.5759 H 1 UNL111 0.1362 21 H -5.4287 1.1814 -0.3428 H 1 UNL111 0.1334 22 H -3.1343 2.0888 -0.7306 H 1 UNL111 0.1449 23 H -3.3206 1.5205 0.9359 H 1 UNL111 0.1499 24 H -2.0277 -0.0806 -1.3891 H 1 UNL111 0.1456 25 H 0.6148 -1.0403 0.0267 H 1 UNL111 0.1499 26 H 0.6697 -0.1958 -1.5356 H 1 UNL111 0.1501 27 H 2.3165 1.4671 -0.6299 H 1 UNL111 0.1472 28 H 2.1799 0.7787 0.9938 H 1 UNL111 0.1515 29 H 3.0661 -1.4319 0.1546 H 1 UNL111 0.1397 30 H 3.1542 -0.7860 -1.4861 H 1 UNL111 0.1371 31 H 4.7219 1.0677 -0.5970 H 1 UNL111 0.1301 32 H 5.8806 0.5737 1.5844 H 1 UNL111 0.1417 33 H 4.1600 0.8707 1.8464 H 1 UNL111 0.1443 34 H 4.7863 -0.7814 1.8821 H 1 UNL111 0.1443 35 H 5.5662 -0.9461 -1.8323 H 1 UNL111 0.1412 36 H 6.6993 -0.4992 -0.5542 H 1 UNL111 0.1430 37 H 5.6222 -1.8809 -0.3330 H 1 UNL111 0.1443 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 8 25 1 26 8 26 1 27 9 27 1 28 9 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 12 33 1 34 12 34 1 35 13 35 1 36 13 36 1 37 13 37 1