To follow up on my query a while ago (thanks, Craig James for a quick answer):
When issued the command ]$ babel -isdf NC0747132.sdf -omol2 NC0747132.mol2 I got ============================== *** Open Babel Error in ReadMolecule Error in line: M CHG 2 2 -1 31 1 0 molecules converted 1 errors 2 audit log messages 1 debugging messages The input file (also attached) was (downloaded from NCI): 747132 SItclcactv03041212283D 0 0.00000 0.00000 1 30 30 0 0 0 0 0 0 0 0999 V2000 12.6807 1.6861 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6744 2.1827 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6559 0.9900 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1168 0.4935 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7116 0.9526 0.0567 N 0 3 0 0 0 0 0 0 0 0 0 0 14.1733 -0.2053 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2397 -0.9610 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7206 -2.1670 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7869 -2.9227 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8464 1.8425 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1863 1.0194 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1267 2.5318 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0360 3.0890 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6886 2.3425 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3805 1.3247 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9777 0.2105 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6668 0.9150 2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1393 -0.5952 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3313 -0.8681 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5983 0.1366 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0817 -0.2982 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8147 -1.3029 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8786 -2.8297 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1456 -1.8251 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1296 -3.7818 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6290 -2.2599 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3620 -3.2646 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5030 2.6970 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6043 1.2987 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2739 2.1923 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M CHG 2 2 -1 31 1 M END > <NSC> 747132 > <Release> December 2010 > <Structure Source> DTP/NCI DIS export via molfile > <Number of atom stereocenters> 0 > <Number of bond stereocenters> 0 > <Structure Evaluation> No Comparision - Unparameterized Atom - P(a2) connected atoms =[ C C F F F C ] > <Formula> C15H20?F18NP > <Molecular Weight> 587.2747 > <DTP names> 1-Buty-1-methylpyrrollidinium tris(pentafluoroethyl)trifluorophosphate > <NCICADD_FICUS_ID> 8834DEE2301FF9DF-FICuS-01-81 > <NCICADD_FICTS_ID> 8834DEE2301FF9DF-FICTS-01-60 > <NCICADD_UUUUU_ID> 8834DEE2301FF9DF-uuuuu-01-30 > <Standard InChI> InChI=1S/C9H20N.C6F18P/c1-3-4-7-10(2)8-5-6-9-10;7-1(8,9)4(16,17)25(22,23,24,5(18 > <Standard InChIKey> InChIKey=KNGDDPFNUUIHKR-UHFFFAOYSA-N > <GUSAR Human Liver Microsomal Stability Prediction> N/A > <GUSAR Human Liver Microsomal Stability Prediction AD> N/A > <mol2-name> NC0747132.sdf $$$$
NC0747132.sdf
Description: NC0747132.sdf
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