@MOLECULE b-cyano-l-alanine 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4733 -1.6670 0.6744 O.3 1 UNL1111111111 -0.5396 2 OXT 1.7660 -0.7731 -0.9174 O.2 1 UNL1111111111 -0.4949 3 N 1.3536 1.7723 0.3943 N.3 1 UNL1111111111 -0.6284 4 N -2.8876 -0.4583 0.0026 N.1 1 UNL1111111111 -0.2324 5 CA 0.3727 0.6869 0.4667 C.3 1 UNL1111111111 0.0120 6 C -0.8241 1.0561 -0.4431 C.3 1 UNL1111111111 -0.2763 7 C 0.9640 -0.6308 -0.0344 C.2 1 UNL1111111111 0.5680 8 C -1.9646 0.2103 -0.1920 C.1 1 UNL1111111111 0.1022 9 HA 0.0220 0.5737 1.5305 H 1 UNL1111111111 0.1874 10 H -0.5250 1.0197 -1.5196 H 1 UNL1111111111 0.1907 11 H -1.0843 2.1340 -0.2607 H 1 UNL1111111111 0.2086 12 H1 1.8267 1.8104 -0.4989 H 1 UNL1111111111 0.2731 13 H2 2.0373 1.7312 1.1339 H 1 UNL1111111111 0.2670 14 H 0.7967 -2.5565 0.3752 H 1 UNL1111111111 0.3625 @BOND 1 1 7 1 2 1 14 1 3 2 7 2 4 3 5 1 5 3 12 1 6 3 13 1 7 4 8 3 8 5 6 1 9 5 7 1 10 5 9 1 11 6 8 1 12 6 10 1 13 6 11 1