@MOLECULE (2s,3r)-2-benzyl-3-sulfanylbutanoic acid 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0614 -1.0681 -0.3683 C.3 1 UNL1111 -0.2901 2 O -1.0932 1.6500 -1.0337 O.2 1 UNL1111 -0.5268 3 C -0.8102 -0.1985 0.5551 C.3 1 UNL1111 -0.1918 4 C -2.2545 -0.7058 0.6815 C.3 1 UNL1111 -0.1108 5 C -3.0494 0.1781 1.6326 C.3 1 UNL1111 -0.4610 6 C 1.5042 -0.6846 -0.2270 C.ar 1 UNL1111 -0.0042 7 C 2.2696 -1.2051 0.8182 C.ar 1 UNL1111 -0.1696 8 C 3.6042 -0.8306 0.9565 C.ar 1 UNL1111 -0.1369 9 C 4.1782 0.0613 0.0520 C.ar 1 UNL1111 -0.1567 10 C 2.0805 0.2056 -1.1350 C.ar 1 UNL1111 -0.1681 11 C 3.4152 0.5778 -0.9940 C.ar 1 UNL1111 -0.1341 12 C -0.7848 1.2207 0.0480 C.2 1 UNL1111 0.6460 13 O -0.3434 2.0551 1.0212 O.3 1 UNL1111 -0.5535 14 S -3.1329 -0.8866 -0.9347 S.3 1 UNL1111 -0.2316 15 H -0.0839 -2.1415 -0.1250 H 1 UNL1111 0.1649 16 H -0.2657 -0.9726 -1.4275 H 1 UNL1111 0.1797 17 H -0.3518 -0.2188 1.5870 H 1 UNL1111 0.1893 18 H -2.2251 -1.7515 1.0842 H 1 UNL1111 0.1663 19 H -3.1419 1.2137 1.2789 H 1 UNL1111 0.1582 20 H -4.0708 -0.1968 1.7901 H 1 UNL1111 0.1635 21 H -2.5761 0.2261 2.6238 H 1 UNL1111 0.1569 22 H 1.8258 -1.9013 1.5259 H 1 UNL1111 0.1496 23 H 4.1994 -1.2350 1.7726 H 1 UNL1111 0.1469 24 H 5.2200 0.3536 0.1622 H 1 UNL1111 0.1491 25 H 1.4850 0.6142 -1.9515 H 1 UNL1111 0.1623 26 H 3.8617 1.2738 -1.7018 H 1 UNL1111 0.1506 27 H -0.2641 2.9993 0.7355 H 1 UNL1111 0.3564 28 H -2.8782 0.3093 -1.4938 H 1 UNL1111 0.1955 @BOND 1 1 3 1 2 1 6 1 3 1 15 1 4 1 16 1 5 2 12 2 6 3 4 1 7 3 12 1 8 3 17 1 9 4 5 1 10 4 14 1 11 4 18 1 12 5 19 1 13 5 20 1 14 5 21 1 15 6 7 ar 16 6 10 ar 17 7 8 ar 18 7 22 1 19 8 9 ar 20 8 23 1 21 9 11 ar 22 9 24 1 23 10 11 ar 24 10 25 1 25 11 26 1 26 12 13 1 27 13 27 1 28 14 28 1