@MOLECULE isohexylsulfanylcyclobutane 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.4101 -1.2562 0.1458 C.3 1 UNL1111111 -0.2832 2 C -4.7246 -0.4378 0.2501 C.3 1 UNL1111111 -0.2704 3 C -4.0203 0.7784 -0.4083 C.3 1 UNL1111111 -0.2707 4 C -2.7172 -0.0518 -0.5448 C.3 1 UNL1111111 -0.1604 5 S -1.3141 0.6865 0.3557 S.3 1 UNL1111111 -0.0693 6 C 0.0876 -0.3278 -0.2759 C.3 1 UNL1111111 -0.3109 7 C 1.3901 0.2031 0.3144 C.3 1 UNL1111111 -0.2615 8 C 2.5807 -0.5644 -0.2805 C.3 1 UNL1111111 -0.2881 9 C 3.9175 -0.0806 0.3135 C.3 1 UNL1111111 -0.0586 10 C 5.0243 -1.0866 -0.0299 C.3 1 UNL1111111 -0.4569 11 C 4.2901 1.3056 -0.2251 C.3 1 UNL1111111 -0.4538 12 H -2.9915 -1.5553 1.1113 H 1 UNL1111111 0.1532 13 H -3.4793 -2.1510 -0.4780 H 1 UNL1111111 0.1392 14 H -5.5595 -0.8448 -0.3244 H 1 UNL1111111 0.1384 15 H -5.0669 -0.2613 1.2725 H 1 UNL1111111 0.1428 16 H -4.4483 1.0931 -1.3644 H 1 UNL1111111 0.1425 17 H -3.9626 1.6643 0.2321 H 1 UNL1111111 0.1533 18 H -2.4337 -0.2513 -1.5895 H 1 UNL1111111 0.1468 19 H -0.0684 -1.3853 -0.0000 H 1 UNL1111111 0.1517 20 H 0.1104 -0.2798 -1.3786 H 1 UNL1111111 0.1505 21 H 1.5077 1.2862 0.1075 H 1 UNL1111111 0.1510 22 H 1.3956 0.1033 1.4182 H 1 UNL1111111 0.1476 23 H 2.4589 -1.6470 -0.0878 H 1 UNL1111111 0.1375 24 H 2.5967 -0.4524 -1.3801 H 1 UNL1111111 0.1397 25 H 3.8199 -0.0218 1.4244 H 1 UNL1111111 0.1303 26 H 5.1333 -1.2083 -1.1128 H 1 UNL1111111 0.1444 27 H 5.9930 -0.7595 0.3627 H 1 UNL1111111 0.1433 28 H 4.8136 -2.0731 0.3959 H 1 UNL1111111 0.1413 29 H 4.3964 1.2969 -1.3150 H 1 UNL1111111 0.1443 30 H 3.5286 2.0519 0.0257 H 1 UNL1111111 0.1441 31 H 5.2399 1.6521 0.1957 H 1 UNL1111111 0.1418 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 3 17 1 18 4 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1