That is an informational message from the InChI code. You can just ignore it. If you want the exact answer to your question you should read the documentation on the InChI. You can find this at http://www.inchi-trust.org/downloads/.
- Noel On 7 May 2013 11:27, 周瑞立 <zhouru...@molbase.com> wrote: > [root@localhost bab-demo]# obprop tmp.mol > > name 93803-96-4.mol > > formula C16H10N3NaO8S > > mol_weight 427.321 > > exact_mass 427.009 > > canonical_SMILES > [O-][N+](=O)c1cc(cc(c1O)/N=N/c1ccc2c(c1O)cccc2O)S(=O)(=O)[O-].[Na+] > 93803-96-4.mol > > > > ============================== > > *** Open Babel Warning in InChI code > > 93803-96-4.mol :Charges were rearranged; Proton(s) added/removed > > InChI > InChI=1S/C16H11N3O8S.Na/c20-14-3-1-2-10-9(14)4-5-11(15(10)21)17-18-12-6-8(28(25,26)27)7-13(16(12)22)19(23)24;/h1-7,20-22H,(H,25,26,27);/q;+1/p-1/b18-17+; > > > > num_atoms 39 > > num_bonds 40 > > num_residues 0 > > sequence - > > num_rings 3 > > logP 4.7883 > > PSA 196.81 > > MR 97.4644 > > $$$$ > > > > Why is there this error > > ============================== > > *** Open Babel Warning in InChI code > > 93803-96-4.mol :Charges were rearranged; Proton(s) added/removed > > > > > > > > Environment: > > centos6.3,openbabel-2.3.2 > > > > > > The contents of the file tmp.mol > > > > 93803-96-4.mol > > CheckMol TMF02:r0:m0 > > > > 29 30 0 4 0 999 V2000 > > -3.9188 2.1434 0.0000 Na 0 0 0 0 0 0 0 0 0 0 0 0 > > -2.2687 0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > -1.4437 0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > -1.0313 -0.0000 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > -1.4437 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > -2.2687 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > -2.6813 0.0000 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > -2.6813 1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 > > -1.9668 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > > -3.3957 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > > -3.0938 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > > -2.6812 -1.4289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 > > -3.5062 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > > -2.2687 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > > -1.0313 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > > -0.2062 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 > > 0.2062 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 > > 1.4437 -1.4289 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 1.0313 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 1.4438 0.0000 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 2.2687 0.0000 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 2.6812 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 3.5062 -0.7145 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 3.9187 -1.4289 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 3.5062 -2.1434 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 2.6812 -2.1434 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 2.2687 -1.4289 0.0000 C 0 00 0 0 0 0 0 0 0 0 0 0 > > 3.9188 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > > 1.0313 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 > > 2 3 01 0 1 0 0 > > 3 4 02 0 1 0 0 > > 4 5 01 0 1 0 0 > > 5 6 02 0 1 0 0 > > 6 7 01 0 1 0 0 > > 2 7 02 0 1 0 0 > > 8 9 2 0 0 0 0 > > 8 10 2 0 0 0 0 > > 8 11 1 0 0 0 0 > > 2 8 1 0 0 0 0 > > 12 13 2 0 0 0 0 > > 12 14 1 0 0 0 0 > > 6 12 1 0 0 0 0 > > 5 15 1 0 0 0 0 > > 16 17 2 0 0 0 0 > > 18 19 01 0 1 0 0 > > 19 20 02 0 1 0 0 > > 20 21 01 0 1 0 0 > > 21 22 02 0 1 0 0 > > 22 23 01 0 1 0 0 > > 23 24 02 0 1 0 0 > > 24 25 01 0 1 0 0 > > 25 26 02 0 1 0 0 > > 26 27 01 0 1 0 0 > > 18 27 02 0 1 0 0 > > 22 27 01 0 2 0 0 > > 23 28 1 0 0 0 0 > > 18 29 1 0 0 0 0 > > 17 19 1 0 0 0 0 > > 4 16 1 0 0 0 0 > > M CHG 1 1 1 > > M CHG 1 11 -1 > > M CHG 1 12 1 > > M CHG 1 14 -1 > > M END > > > > > > > ------------------------------------------------------------------------------ > Learn Graph Databases - Download FREE O'Reilly Book > "Graph Databases" is the definitive new guide to graph databases and > their applications. This 200-page book is written by three acclaimed > leaders in the field. The early access version is available now. > Download your free book today! http://p.sf.net/sfu/neotech_d2d_may > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Learn Graph Databases - Download FREE O'Reilly Book "Graph Databases" is the definitive new guide to graph databases and their applications. This 200-page book is written by three acclaimed leaders in the field. The early access version is available now. Download your free book today! http://p.sf.net/sfu/neotech_d2d_may _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
