@MOLECULE ewer-pick acid 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.3590 0.7756 -0.1232 S.O2 1 UNL1111 2.4032 2 S -3.7555 0.3325 0.1287 S.O2 1 UNL1111 2.4040 3 O 3.1876 1.3283 1.4285 O.3 1 UNL1111 -0.8383 4 O -4.1007 0.2341 -1.4886 O.3 1 UNL1111 -0.8360 5 O 4.6912 0.2314 -0.2016 O.2 1 UNL1111 -0.9038 6 O 2.9446 1.8343 -1.0008 O.2 1 UNL1111 -0.8765 7 O -4.4075 -0.8104 0.7165 O.2 1 UNL1111 -0.9125 8 O -4.0574 1.6653 0.5674 O.2 1 UNL1111 -0.8742 9 C 0.7776 -0.2689 -0.0391 C.ar 1 UNL1111 0.1030 10 C -0.0988 -1.3816 0.0271 C.ar 1 UNL1111 -0.0775 11 C 2.1808 -0.5172 -0.0783 C.ar 1 UNL1111 -0.4270 12 C -2.0279 0.0861 0.0611 C.ar 1 UNL1111 -0.3907 13 C -1.5056 -1.1815 0.0803 C.ar 1 UNL1111 -0.0488 14 C 0.1984 1.0317 -0.0602 C.ar 1 UNL1111 -0.1849 15 C 0.4272 -2.7025 0.0408 C.ar 1 UNL1111 -0.0802 16 C -1.1620 1.2039 -0.0110 C.ar 1 UNL1111 -0.0626 17 C 2.6618 -1.8056 -0.0635 C.ar 1 UNL1111 -0.0243 18 C 1.7800 -2.9113 -0.0084 C.ar 1 UNL1111 -0.2056 19 H -2.1488 -2.0685 0.1438 H 1 UNL1111 0.1724 20 H 0.8387 1.9192 -0.1265 H 1 UNL1111 0.1953 21 H -0.2662 -3.5441 0.0909 H 1 UNL1111 0.1560 22 H -1.5805 2.2190 -0.0231 H 1 UNL1111 0.1802 23 H 3.7420 -2.0196 -0.0933 H 1 UNL1111 0.1856 24 H 2.1951 -3.9185 -0.0027 H 1 UNL1111 0.1661 25 H 3.9533 1.7464 1.8407 H 1 UNL1111 0.3900 26 H -4.9773 -0.0854 -1.7336 H 1 UNL1111 0.3874 @BOND 1 1 3 1 2 1 5 2 3 1 6 2 4 1 11 1 5 2 4 1 6 2 7 2 7 2 8 2 8 2 12 1 9 3 25 1 10 4 26 1 11 9 10 ar 12 9 11 ar 13 9 14 ar 14 10 13 ar 15 10 15 ar 16 11 17 ar 17 12 13 ar 18 12 16 ar 19 13 19 1 20 14 16 ar 21 14 20 1 22 15 18 ar 23 15 21 1 24 16 22 1 25 17 18 ar 26 17 23 1 27 18 24 1