@MOLECULE valeric acid, 5- (purin-6-ylthio)- 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5304 -1.0761 0.0292 S.3 1 UNL1111111111 0.0524 2 O 7.0570 -0.5025 -0.0940 O.3 1 UNL1111111111 -0.5726 3 O 5.9401 1.4169 0.0792 O.2 1 UNL1111111111 -0.5017 4 N -3.8644 -1.6186 0.0089 N.ar 1 UNL1111111111 -0.3645 5 N -1.6280 1.3682 -0.0049 N.ar 1 UNL1111111111 -0.4649 6 N -5.4888 -0.0226 -0.0216 N.ar 1 UNL1111111111 -0.3682 7 N -3.9724 1.9417 -0.0311 N.ar 1 UNL1111111111 -0.3740 8 C 2.2075 -0.8170 0.0043 C.3 1 UNL1111111111 -0.2662 9 C 3.4306 0.1120 0.0255 C.3 1 UNL1111111111 -0.2533 10 C 0.9416 0.0292 0.0483 C.3 1 UNL1111111111 -0.2903 11 C 4.7268 -0.6989 -0.0328 C.3 1 UNL1111111111 -0.3510 12 C -3.2058 -0.3937 0.0005 C.ar 1 UNL1111111111 -0.1469 13 C -1.8770 0.0551 0.0066 C.ar 1 UNL1111111111 0.1401 14 C -4.2529 0.6189 -0.0190 C.ar 1 UNL1111111111 0.2863 15 C 5.9062 0.2187 -0.0057 C.2 1 UNL1111111111 0.6459 16 C -5.2362 -1.3372 -0.0050 C.ar 1 UNL1111111111 0.1733 17 C -2.6699 2.2565 -0.0233 C.ar 1 UNL1111111111 0.2209 18 H 2.2356 -1.4500 -0.9054 H 1 UNL1111111111 0.1486 19 H 2.2548 -1.5144 0.8657 H 1 UNL1111111111 0.1480 20 H 3.3890 0.8253 -0.8232 H 1 UNL1111111111 0.1582 21 H 3.4189 0.7467 0.9356 H 1 UNL1111111111 0.1586 22 H 0.8881 0.7276 -0.8118 H 1 UNL1111111111 0.1792 23 H 0.9080 0.6680 0.9537 H 1 UNL1111111111 0.1767 24 H 4.7895 -1.4165 0.8147 H 1 UNL1111111111 0.1818 25 H 4.7627 -1.3329 -0.9461 H 1 UNL1111111111 0.1821 26 H -3.4234 -2.5129 0.0228 H 1 UNL1111111111 0.3330 27 H -5.9914 -2.1140 -0.0023 H 1 UNL1111111111 0.2020 28 H -2.3980 3.3260 -0.0324 H 1 UNL1111111111 0.2088 29 H 7.8754 0.0509 -0.0801 H 1 UNL1111111111 0.3575 @BOND 1 1 10 1 2 1 13 1 3 2 15 1 4 2 29 1 5 3 15 2 6 4 12 ar 7 4 16 ar 8 4 26 1 9 5 13 ar 10 5 17 ar 11 6 14 ar 12 6 16 ar 13 7 14 ar 14 7 17 ar 15 8 9 1 16 8 10 1 17 8 18 1 18 8 19 1 19 9 11 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 11 15 1 25 11 24 1 26 11 25 1 27 12 13 ar 28 12 14 ar 29 16 27 1 30 17 28 1