@MOLECULE S-[(1R)-1-hydroxyethyl] dodecanethioate 45 44 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.2395 -0.4090 -0.8616 S.3 1 UNL111111111 -0.2623 2 O 4.0736 0.9477 1.4017 O.2 1 UNL111111111 -0.4211 3 O 3.5016 -2.4799 0.6882 O.3 1 UNL111111111 -0.5229 4 C -3.0029 1.0049 0.1708 C.3 1 UNL111111111 -0.2724 5 C -1.5805 0.6393 -0.2722 C.3 1 UNL111111111 -0.2713 6 C -3.9935 -0.0947 -0.2329 C.3 1 UNL111111111 -0.2723 7 C -0.5823 1.7250 0.1505 C.3 1 UNL111111111 -0.2709 8 C -5.4184 0.2704 0.2023 C.3 1 UNL111111111 -0.2750 9 C 0.8305 1.3716 -0.3310 C.3 1 UNL111111111 -0.2769 10 C -6.4024 -0.8424 -0.1798 C.3 1 UNL111111111 -0.2722 11 C 1.8348 2.4460 0.1025 C.3 1 UNL111111111 -0.2503 12 C -7.8268 -0.4876 0.2670 C.3 1 UNL111111111 -0.2511 13 C 3.2348 2.1759 -0.4700 C.3 1 UNL111111111 -0.3686 14 C -8.8066 -1.5993 -0.1087 C.3 1 UNL111111111 -0.4397 15 C 3.8368 0.9971 0.2305 C.2 1 UNL111111111 0.4641 16 C 4.6530 -1.7728 0.3710 C.3 1 UNL111111111 0.1925 17 C 5.7242 -2.6590 -0.2300 C.3 1 UNL111111111 -0.5083 18 H -3.0317 1.1563 1.2660 H 1 UNL111111111 0.1377 19 H -3.3041 1.9698 -0.2772 H 1 UNL111111111 0.1346 20 H -1.5499 0.5013 -1.3689 H 1 UNL111111111 0.1354 21 H -1.2866 -0.3341 0.1646 H 1 UNL111111111 0.1411 22 H -3.6946 -1.0581 0.2215 H 1 UNL111111111 0.1379 23 H -3.9608 -0.2522 -1.3269 H 1 UNL111111111 0.1356 24 H -0.8915 2.7041 -0.2594 H 1 UNL111111111 0.1341 25 H -0.5912 1.8378 1.2511 H 1 UNL111111111 0.1398 26 H -5.4481 0.4434 1.2942 H 1 UNL111111111 0.1369 27 H -5.7249 1.2245 -0.2648 H 1 UNL111111111 0.1355 28 H 0.8385 1.2596 -1.4313 H 1 UNL111111111 0.1405 29 H 1.1272 0.3845 0.0745 H 1 UNL111111111 0.1493 30 H -6.0908 -1.7990 0.2794 H 1 UNL111111111 0.1370 31 H -6.3801 -1.0101 -1.2725 H 1 UNL111111111 0.1360 32 H 1.8822 2.4977 1.2097 H 1 UNL111111111 0.1561 33 H 1.4890 3.4434 -0.2314 H 1 UNL111111111 0.1430 34 H -7.8494 -0.3177 1.3600 H 1 UNL111111111 0.1338 35 H -8.1416 0.4674 -0.1943 H 1 UNL111111111 0.1332 36 H 3.8878 3.0621 -0.3018 H 1 UNL111111111 0.1753 37 H 3.1794 2.0587 -1.5710 H 1 UNL111111111 0.1739 38 H -8.8187 -1.7740 -1.1903 H 1 UNL111111111 0.1421 39 H -9.8284 -1.3483 0.1961 H 1 UNL111111111 0.1398 40 H -8.5417 -2.5461 0.3751 H 1 UNL111111111 0.1424 41 H 4.9397 -1.3097 1.3472 H 1 UNL111111111 0.1787 42 H 5.4313 -3.1095 -1.1869 H 1 UNL111111111 0.1615 43 H 5.9530 -3.4908 0.4555 H 1 UNL111111111 0.1711 44 H 6.6671 -2.1201 -0.3998 H 1 UNL111111111 0.1726 45 H 3.1773 -3.0370 -0.0516 H 1 UNL111111111 0.3237 @BOND 1 1 15 1 2 1 16 1 3 2 15 2 4 3 16 1 5 3 45 1 6 4 5 1 7 4 6 1 8 4 18 1 9 4 19 1 10 5 7 1 11 5 20 1 12 5 21 1 13 6 8 1 14 6 22 1 15 6 23 1 16 7 9 1 17 7 24 1 18 7 25 1 19 8 10 1 20 8 26 1 21 8 27 1 22 9 11 1 23 9 28 1 24 9 29 1 25 10 12 1 26 10 30 1 27 10 31 1 28 11 13 1 29 11 32 1 30 11 33 1 31 12 14 1 32 12 34 1 33 12 35 1 34 13 15 1 35 13 36 1 36 13 37 1 37 14 38 1 38 14 39 1 39 14 40 1 40 16 17 1 41 16 41 1 42 17 42 1 43 17 43 1 44 17 44 1