@MOLECULE (4s,5r)-4,5,6-trihydroxy-2-oxohexanenitrile 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4669 -1.6680 0.3011 O.3 1 UNL1111111111 -0.5752 2 O 1.5761 1.6413 -0.2563 O.3 1 UNL1111111111 -0.5766 3 O 4.0142 0.3057 0.1711 O.3 1 UNL1111111111 -0.5689 4 O -2.1944 -1.4686 -0.2921 O.2 1 UNL1111111111 -0.3938 5 N -4.2434 1.2150 0.0145 N.1 1 UNL1111111111 -0.1447 6 C 0.3712 -0.3582 -0.2087 C.3 1 UNL1111111111 0.1548 7 C 1.6831 0.3232 0.2446 C.3 1 UNL1111111111 0.1137 8 C -0.8413 0.3751 0.3873 C.3 1 UNL1111111111 -0.4355 9 C 2.8984 -0.3911 -0.3621 C.3 1 UNL1111111111 -0.0548 10 C -2.1156 -0.3008 -0.0002 C.2 1 UNL1111111111 0.5020 11 C -3.3043 0.5442 0.0091 C.1 1 UNL1111111111 -0.0169 12 H 0.3027 -0.4081 -1.3188 H 1 UNL1111111111 0.1366 13 H 1.7658 0.3794 1.3524 H 1 UNL1111111111 0.1469 14 H -0.8103 1.4457 0.0746 H 1 UNL1111111111 0.2100 15 H -0.7594 0.4026 1.4992 H 1 UNL1111111111 0.2018 16 H 2.9387 -0.2858 -1.4610 H 1 UNL1111111111 0.1353 17 H 2.9186 -1.4591 -0.0804 H 1 UNL1111111111 0.1433 18 H -0.3663 -2.1621 0.1224 H 1 UNL1111111111 0.3505 19 H 2.4609 2.0711 -0.2477 H 1 UNL1111111111 0.3469 20 H 4.7925 -0.2778 0.2329 H 1 UNL1111111111 0.3245 @BOND 1 1 6 1 2 1 18 1 3 2 7 1 4 2 19 1 5 3 9 1 6 3 20 1 7 4 10 2 8 5 11 3 9 6 7 1 10 6 8 1 11 6 12 1 12 7 9 1 13 7 13 1 14 8 10 1 15 8 14 1 16 8 15 1 17 9 16 1 18 9 17 1 19 10 11 1