1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38
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*** Load molecule with bad valence atoms from MOL file ***
-INDIGO-01000000002D
6 4 0 0 0 0 0 0 0 0999 V2000
5.7670 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6330 -5.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4990 -5.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9340 -11.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8000 -11.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6660 -11.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
M CHG 2 2 3 5 -4
M END
*** SMILES for that molecule ***
C[N+3]C.C[N-4]C
*** Load molecule with bad valence atoms from SMILES ***
-INDIGO-01000000002D
6 4 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
M CHG 2 2 3 5 -4
M END
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