@MOLECULE sorbyl alcohol 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4957 0.4161 0.1385 O.3 1 UNL1111111111 -0.5413 2 C -1.1244 0.2023 -0.1678 C.2 1 UNL1111111111 -0.2104 3 C 0.0427 -0.4320 0.0018 C.2 1 UNL1111111111 -0.1535 4 C -2.4424 -0.4969 -0.1084 C.3 1 UNL1111111111 -0.0064 5 C 1.3224 0.2570 -0.0767 C.2 1 UNL1111111111 -0.1968 6 C 2.4899 -0.3772 0.1033 C.2 1 UNL1111111111 -0.1018 7 C 3.8068 0.3099 0.0279 C.3 1 UNL1111111111 -0.4519 8 H -1.1882 1.2699 -0.3764 H 1 UNL1111111111 0.1629 9 H 0.0846 -1.5035 0.2052 H 1 UNL1111111111 0.1468 10 H -2.4803 -1.2940 0.6579 H 1 UNL1111111111 0.1234 11 H -2.7221 -0.9274 -1.0940 H 1 UNL1111111111 0.1543 12 H 1.2835 1.3253 -0.2917 H 1 UNL1111111111 0.1526 13 H 2.5400 -1.4444 0.3176 H 1 UNL1111111111 0.1410 14 H 3.7206 1.3831 -0.1897 H 1 UNL1111111111 0.1539 15 H 4.3582 0.2158 0.9757 H 1 UNL1111111111 0.1576 16 H 4.4389 -0.1295 -0.7587 H 1 UNL1111111111 0.1579 17 H -3.3442 0.8980 0.9750 H 1 UNL1111111111 0.3115 @BOND 1 1 4 1 2 1 17 1 3 2 3 2 4 2 4 1 5 2 8 1 6 3 5 1 7 3 9 1 8 4 10 1 9 4 11 1 10 5 6 2 11 5 12 1 12 6 7 1 13 6 13 1 14 7 14 1 15 7 15 1 16 7 16 1