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[Cdk-commits] CVS: cdk/data mmff94AtomTypeTest_molecule.mol,NONE,1.1
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From: Christian H. <ch...@us...> - 2005-07-28 06:56:21
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Update of /cvsroot/cdk/cdk/data In directory sc8-pr-cvs1.sourceforge.net:/tmp/cvs-serv9116/data Added Files: mmff94AtomTypeTest_molecule.mol Log Message: test molecule for mmff94AtomTypeMatcher --- NEW FILE: mmff94AtomTypeTest_molecule.mol --- -ISIS- 10150414032D 265276 0 0 0 0 0 0 0 0999 V2000 1.3649 -0.0630 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7546 -1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5842 -1.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -2.8458 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0980 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 -2.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -2.4333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5270 -2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -3.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -1.6083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0980 -4.0833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 -1.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 -1.6083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.6704 -1.1958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 1.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 0.8667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0454 1.2792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 1.2792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1888 0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 2.1333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 2.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 0.8667 0.0000 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