@MOLECULE (1S,2S)-1-methyl-2-pentylsulfanyl-cyclobutane 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.8550 -0.2516 -0.4940 C.3 1 UNL1 -0.0653 2 C 4.6433 0.2712 0.2782 C.3 1 UNL1 -0.0559 3 C 3.3368 -0.1606 -0.4010 C.3 1 UNL1 -0.0526 4 C 2.1186 0.2899 0.4213 C.3 1 UNL1 -0.0440 5 C 0.8352 -0.1512 -0.2766 C.3 1 UNL1 -0.0060 6 S -0.6156 0.4061 0.7137 S.3 1 UNL1 -0.1571 7 C -2.0026 -0.1068 -0.3516 C.3 1 UNL1 0.0078 8 H -1.7866 0.1476 -1.4004 H 1 UNL1 0.0415 9 C -3.3769 0.4417 0.1441 C.3 1 UNL1 -0.0320 10 H -3.3340 0.9483 1.1257 H 1 UNL1 0.0309 11 C -4.0995 1.3102 -0.8658 C.3 1 UNL1 -0.0614 12 C -3.9040 -1.0209 0.2568 C.3 1 UNL1 -0.0485 13 C -2.5129 -1.5589 -0.1667 C.3 1 UNL1 -0.0406 14 H 6.7927 0.0653 -0.0244 H 1 UNL1 0.0230 15 H 5.8618 -1.3466 -0.5356 H 1 UNL1 0.0230 16 H 5.8624 0.1177 -1.5255 H 1 UNL1 0.0230 17 H 4.6712 -0.1010 1.3199 H 1 UNL1 0.0263 18 H 4.6864 1.3745 0.3492 H 1 UNL1 0.0263 19 H 3.2860 0.2629 -1.4212 H 1 UNL1 0.0265 20 H 3.3234 -1.2592 -0.5266 H 1 UNL1 0.0265 21 H 2.1825 -0.1366 1.4426 H 1 UNL1 0.0273 22 H 2.1442 1.3907 0.5500 H 1 UNL1 0.0273 23 H 0.7759 0.2770 -1.2923 H 1 UNL1 0.0376 24 H 0.8034 -1.2497 -0.3846 H 1 UNL1 0.0376 25 H -4.2054 0.8129 -1.8369 H 1 UNL1 0.0233 26 H -5.1083 1.5648 -0.5177 H 1 UNL1 0.0233 27 H -3.5622 2.2522 -1.0350 H 1 UNL1 0.0233 28 H -4.2162 -1.3092 1.2627 H 1 UNL1 0.0269 29 H -4.7143 -1.2653 -0.4330 H 1 UNL1 0.0269 30 H -2.5139 -2.1538 -1.0837 H 1 UNL1 0.0276 31 H -2.0078 -2.1441 0.6081 H 1 UNL1 0.0276 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 9 10 1 10 9 11 1 11 9 12 1 12 12 13 1 13 7 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 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 11 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 13 30 1 31 13 31 1