@MOLECULE (2r)-2-(3-sulfanylpropyl)pentanedioic acid 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 S -5.1223 0.4441 -0.2682 S.3 1 UNL1111111111 -0.1894 2 O -0.0148 -2.3134 -0.7490 O.3 1 UNL1111111111 -0.5731 3 O 0.1735 -1.8573 1.4226 O.2 1 UNL1111111111 -0.4966 4 O 5.0389 -0.0287 -0.5611 O.3 1 UNL1111111111 -0.5669 5 O 4.0949 1.7408 0.4105 O.2 1 UNL1111111111 -0.5056 6 C 0.1845 -0.0331 -0.2136 C.3 1 UNL1111111111 -0.1774 7 C -1.0083 0.7420 0.3688 C.3 1 UNL1111111111 -0.2760 8 C 1.5103 0.5931 0.2398 C.3 1 UNL1111111111 -0.2596 9 C -2.3284 0.2789 -0.2650 C.3 1 UNL1111111111 -0.2767 10 C 2.7038 -0.0685 -0.4516 C.3 1 UNL1111111111 -0.3511 11 C 0.1202 -1.4510 0.2938 C.2 1 UNL1111111111 0.6305 12 C -3.4998 1.0237 0.3645 C.3 1 UNL1111111111 -0.3085 13 C 3.9592 0.6762 -0.1305 C.2 1 UNL1111111111 0.6481 14 H 0.1255 -0.0231 -1.3330 H 1 UNL1111111111 0.1775 15 H -1.0439 0.6127 1.4707 H 1 UNL1111111111 0.1626 16 H -0.8683 1.8276 0.1984 H 1 UNL1111111111 0.1522 17 H 1.6156 0.5178 1.3441 H 1 UNL1111111111 0.1716 18 H 1.5054 1.6838 0.0262 H 1 UNL1111111111 0.1686 19 H -2.2937 0.4417 -1.3603 H 1 UNL1111111111 0.1431 20 H -2.4439 -0.8179 -0.1323 H 1 UNL1111111111 0.1594 21 H 2.8036 -1.1357 -0.1473 H 1 UNL1111111111 0.1899 22 H 2.5646 -0.1020 -1.5555 H 1 UNL1111111111 0.1856 23 H -3.4060 2.1140 0.2131 H 1 UNL1111111111 0.1548 24 H -3.5247 0.8621 1.4615 H 1 UNL1111111111 0.1703 25 H -0.0750 -3.2625 -0.4818 H 1 UNL1111111111 0.3561 26 H -5.0027 0.7826 -1.5570 H 1 UNL1111111111 0.1529 27 H 5.9041 0.4105 -0.3725 H 1 UNL1111111111 0.3576 @BOND 1 1 12 1 2 1 26 1 3 2 11 1 4 2 25 1 5 3 11 2 6 4 13 1 7 4 27 1 8 5 13 2 9 6 7 1 10 6 8 1 11 6 11 1 12 6 14 1 13 7 9 1 14 7 15 1 15 7 16 1 16 8 10 1 17 8 17 1 18 8 18 1 19 9 12 1 20 9 19 1 21 9 20 1 22 10 13 1 23 10 21 1 24 10 22 1 25 12 23 1 26 12 24 1