@MOLECULE S-[(1S,2S)-2-methylcyclobutyl] 2,2-dimethylbutanethioate 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.6965 0.0848 -0.5903 C.3 1 UNL111 -0.4335 2 C 3.2161 0.1846 -0.9475 C.3 1 UNL111 -0.2642 3 C 2.2600 -0.0200 0.2540 C.3 1 UNL111 0.0256 4 C 2.4207 -1.4256 0.8325 C.3 1 UNL111 -0.4555 5 C 2.4933 1.0432 1.3335 C.3 1 UNL111 -0.4545 6 C 0.8484 0.2085 -0.2835 C.2 1 UNL111 0.4147 7 O 0.6204 0.8296 -1.2829 O.2 1 UNL111 -0.4461 8 S -0.5380 -0.4711 0.6808 S.3 1 UNL111 -0.1453 9 C -1.9801 -0.0132 -0.3332 C.3 1 UNL111 -0.1616 10 H -1.7012 0.7804 -1.0519 H 1 UNL111 0.1796 11 C -3.2527 0.3237 0.5025 C.3 1 UNL111 -0.0834 12 H -3.1458 0.1440 1.5873 H 1 UNL111 0.1455 13 C -3.8068 1.7108 0.2502 C.3 1 UNL111 -0.4540 14 C -4.0111 -0.8327 -0.2184 C.3 1 UNL111 -0.2944 15 C -2.7205 -1.2027 -0.9932 C.3 1 UNL111 -0.2782 16 H 4.9881 0.8382 0.1494 H 1 UNL111 0.1431 17 H 4.9566 -0.8986 -0.1847 H 1 UNL111 0.1417 18 H 5.3204 0.2432 -1.4787 H 1 UNL111 0.1434 19 H 3.0156 1.1753 -1.4083 H 1 UNL111 0.1574 20 H 2.9716 -0.5570 -1.7339 H 1 UNL111 0.1453 21 H 3.4685 -1.6221 1.0952 H 1 UNL111 0.1545 22 H 1.8439 -1.5734 1.7539 H 1 UNL111 0.1597 23 H 2.1194 -2.2007 0.1176 H 1 UNL111 0.1547 24 H 2.4023 2.0583 0.9277 H 1 UNL111 0.1556 25 H 1.7861 0.9516 2.1668 H 1 UNL111 0.1577 26 H 3.4995 0.9514 1.7602 H 1 UNL111 0.1561 27 H -3.9399 1.9134 -0.8196 H 1 UNL111 0.1511 28 H -4.7839 1.8404 0.7313 H 1 UNL111 0.1491 29 H -3.1369 2.4844 0.6471 H 1 UNL111 0.1523 30 H -4.3802 -1.6129 0.4497 H 1 UNL111 0.1407 31 H -4.8402 -0.5057 -0.8496 H 1 UNL111 0.1445 32 H -2.8016 -1.1250 -2.0818 H 1 UNL111 0.1463 33 H -2.3286 -2.1984 -0.7653 H 1 UNL111 0.1523 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 11 12 1 12 11 13 1 13 11 14 1 14 14 15 1 15 9 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 4 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 5 25 1 26 5 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1