@MOLECULE (2r)-2-[(acetylsulfanyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.8476 0.2560 -0.7999 S.3 1 UNL1111111111 -0.1017 2 O 1.2376 1.8110 -0.9787 O.2 1 UNL1111111111 -0.4433 3 O -1.7109 2.1732 0.9420 O.3 1 UNL1111111111 -0.5334 4 O -1.1849 0.2458 1.9286 O.2 1 UNL1111111111 -0.5131 5 O -4.3547 -2.0526 0.3904 O.2 1 UNL1111111111 -0.4264 6 C -1.0899 0.4165 -0.5078 C.3 1 UNL1111111111 -0.1502 7 C 0.2639 -0.3096 -0.5632 C.3 1 UNL1111111111 -0.3869 8 C -2.2027 -0.5459 -0.9184 C.3 1 UNL1111111111 -0.3254 9 C 1.4203 0.6609 -0.6583 C.2 1 UNL1111111111 0.4715 10 C 2.7780 0.1595 -0.3505 C.ar 1 UNL1111111111 -0.1893 11 C -1.3191 0.8783 0.9136 C.2 1 UNL1111111111 0.6338 12 C 3.0932 -1.2002 -0.3368 C.ar 1 UNL1111111111 -0.0840 13 C 3.7702 1.1054 -0.0747 C.ar 1 UNL1111111111 -0.0549 14 C 5.3810 -0.6668 0.2391 C.ar 1 UNL1111111111 0.0953 15 C 4.3895 -1.6115 -0.0452 C.ar 1 UNL1111111111 -0.2149 16 C 5.0654 0.6947 0.2220 C.ar 1 UNL1111111111 -0.2184 17 C 6.7711 -1.1081 0.5421 C.3 1 UNL1111111111 -0.4662 18 C -4.8189 -0.9832 0.1184 C.2 1 UNL1111111111 0.4555 19 C -6.1935 -0.5346 0.4643 C.3 1 UNL1111111111 -0.5335 20 H -1.0607 1.3124 -1.1936 H 1 UNL1111111111 0.2078 21 H 0.3798 -0.9663 0.3292 H 1 UNL1111111111 0.1925 22 H 0.3007 -0.9865 -1.4430 H 1 UNL1111111111 0.1765 23 H -2.1865 -1.4631 -0.2862 H 1 UNL1111111111 0.1947 24 H -2.0560 -0.8879 -1.9613 H 1 UNL1111111111 0.1713 25 H 2.3332 -1.9494 -0.5567 H 1 UNL1111111111 0.1509 26 H 3.5199 2.1705 -0.0963 H 1 UNL1111111111 0.1723 27 H 4.6326 -2.6716 -0.0371 H 1 UNL1111111111 0.1568 28 H 5.8329 1.4345 0.4389 H 1 UNL1111111111 0.1594 29 H 7.2809 -0.4331 1.2445 H 1 UNL1111111111 0.1624 30 H 6.8076 -2.1137 0.9838 H 1 UNL1111111111 0.1601 31 H 7.3799 -1.1370 -0.3757 H 1 UNL1111111111 0.1670 32 H -1.8648 2.5200 1.8560 H 1 UNL1111111111 0.3499 33 H -6.7961 -0.2929 -0.4256 H 1 UNL1111111111 0.1865 34 H -6.1933 0.3602 1.1085 H 1 UNL1111111111 0.1897 35 H -6.7367 -1.3232 1.0147 H 1 UNL1111111111 0.1877 @BOND 1 1 8 1 2 1 18 1 3 2 9 2 4 3 11 1 5 3 32 1 6 4 11 2 7 5 18 2 8 6 7 1 9 6 8 1 10 6 11 1 11 6 20 1 12 7 9 1 13 7 21 1 14 7 22 1 15 8 23 1 16 8 24 1 17 9 10 1 18 10 12 ar 19 10 13 ar 20 12 15 ar 21 12 25 1 22 13 16 ar 23 13 26 1 24 14 15 ar 25 14 16 ar 26 14 17 1 27 15 27 1 28 16 28 1 29 17 29 1 30 17 30 1 31 17 31 1 32 18 19 1 33 19 33 1 34 19 34 1 35 19 35 1