@MOLECULE d-(+)-sorbose 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6144 -0.3620 0.7225 C.3 1 UNL1111111111 -0.0065 2 C 1.9300 0.2523 0.2476 C.2 1 UNL1111111111 0.4195 3 C 3.0514 -0.7044 -0.0509 C.3 1 UNL1111111111 -0.0916 4 H 0.6826 -0.5677 1.8225 H 1 UNL1111111111 0.1639 5 O 0.5575 -1.6321 0.1285 O.3 1 UNL1111111111 -0.5626 6 C -0.5942 0.5543 0.4296 C.3 1 UNL1111111111 0.0524 7 O 2.0590 1.4473 0.1144 O.2 1 UNL1111111111 -0.4876 8 O 4.2903 -0.0516 -0.1853 O.3 1 UNL1111111111 -0.5211 9 H 2.8480 -1.2629 -0.9919 H 1 UNL1111111111 0.1715 10 H 3.2108 -1.4446 0.7606 H 1 UNL1111111111 0.1758 11 C -1.9109 -0.2399 0.2900 C.3 1 UNL1111111111 0.0746 12 O -0.4676 1.2078 -0.8138 O.3 1 UNL1111111111 -0.5760 13 H -0.6738 1.3316 1.2267 H 1 UNL1111111111 0.1436 14 H -2.0445 -0.9848 1.1088 H 1 UNL1111111111 0.1667 15 C -3.1152 0.7058 0.1796 C.3 1 UNL1111111111 -0.0472 16 O -1.8631 -1.0506 -0.8715 O.3 1 UNL1111111111 -0.5606 17 O -4.3096 -0.0398 0.2360 O.3 1 UNL1111111111 -0.5331 18 H -3.0926 1.2891 -0.7606 H 1 UNL1111111111 0.1412 19 H -3.1980 1.3965 1.0384 H 1 UNL1111111111 0.1499 20 H -4.2663 -0.7904 -0.3982 H 1 UNL1111111111 0.3255 21 H -1.6621 -0.4930 -1.6639 H 1 UNL1111111111 0.3456 22 H 4.1612 0.8908 -0.4451 H 1 UNL1111111111 0.3317 23 H -0.2417 -1.7137 -0.4567 H 1 UNL1111111111 0.3663 24 H 0.3367 1.7811 -0.8183 H 1 UNL1111111111 0.3581 @BOND 1 1 2 1 2 2 3 1 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 2 7 3 8 1 8 3 9 1 9 3 10 1 10 6 11 1 11 6 12 1 12 6 13 1 13 11 14 1 14 11 15 1 15 11 16 1 16 15 17 1 17 15 18 1 18 15 19 1 19 17 20 1 20 16 21 1 21 8 22 1 22 5 23 1 23 12 24 1