diff options
| author | Andreas Maunz <andreas@maunz.de> | 2012-09-19 11:57:02 +0200 |
|---|---|---|
| committer | Andreas Maunz <andreas@maunz.de> | 2012-09-19 11:57:02 +0200 |
| commit | c288f2b4e90c78e75a424ccf4a35fdc7efa0e5ff (patch) | |
| tree | 66284e69f6b3c32feda9a59eaf84fa0c50ff3efc | |
| parent | 1c59a8651e3d6b77d4dbceb4443f9545cc589930 (diff) | |
Java
| -rw-r--r-- | java/ApplyCDKDescriptors.class | bin | 0 -> 8549 bytes | |||
| -rw-r--r-- | java/ApplyCDKDescriptors.java | 226 | ||||
| -rw-r--r-- | java/JoelibFc.java | 48 | ||||
| -rw-r--r-- | java/hamster_3d.sdf | 2797 |
4 files changed, 3071 insertions, 0 deletions
diff --git a/java/ApplyCDKDescriptors.class b/java/ApplyCDKDescriptors.class Binary files differnew file mode 100644 index 0000000..363db88 --- /dev/null +++ b/java/ApplyCDKDescriptors.class diff --git a/java/ApplyCDKDescriptors.java b/java/ApplyCDKDescriptors.java new file mode 100644 index 0000000..4a4bd8f --- /dev/null +++ b/java/ApplyCDKDescriptors.java @@ -0,0 +1,226 @@ +import java.io.*; +import java.util.ArrayList; +import java.util.List; +import java.util.Arrays; +import java.util.Vector; +import java.util.Map; + +import org.openscience.cdk.ChemFile; +import org.openscience.cdk.aromaticity.CDKHueckelAromaticityDetector; +import org.openscience.cdk.interfaces.IAtomContainer; +import org.openscience.cdk.interfaces.IChemFile; +import org.openscience.cdk.interfaces.IChemObject; +import org.openscience.cdk.interfaces.IMolecule; +import org.openscience.cdk.io.ISimpleChemObjectReader; +import org.openscience.cdk.io.ReaderFactory; +import org.openscience.cdk.qsar.DescriptorEngine; +import org.openscience.cdk.qsar.IDescriptor; +import org.openscience.cdk.qsar.IMolecularDescriptor; +import org.openscience.cdk.qsar.result.DoubleArrayResult; +import org.openscience.cdk.qsar.result.DoubleArrayResultType; +import org.openscience.cdk.qsar.result.DoubleResult; +import org.openscience.cdk.qsar.result.IDescriptorResult; +import org.openscience.cdk.qsar.result.IntegerArrayResult; +import org.openscience.cdk.qsar.result.IntegerArrayResultType; +import org.openscience.cdk.qsar.result.IntegerResult; +import org.openscience.cdk.tools.manipulator.AtomContainerManipulator; +import org.openscience.cdk.tools.manipulator.ChemFileManipulator; +import org.openscience.cdk.qsar.descriptors.molecular.IPMolecularLearningDescriptor; +import org.openscience.cdk.smiles.SmilesGenerator; + +public class ApplyCDKDescriptors +{ + + public ApplyCDKDescriptors(String inpath, String outpath, String descNamesStr) throws java.io.IOException + { + getDescriptorCSV(inpath,outpath,descNamesStr); + } + + private static DescriptorEngine ENGINE = new DescriptorEngine(DescriptorEngine.MOLECULAR); + + private static int getSize(IMolecularDescriptor descriptor) + { + IDescriptorResult r = descriptor.getDescriptorResultType(); + if (r instanceof DoubleArrayResultType) + return ((DoubleArrayResultType) r).length(); + else if (r instanceof IntegerArrayResultType) + return ((IntegerArrayResultType) r).length(); + else + return 1; + } + + private static String getName(IDescriptor descriptor) + { + return ENGINE.getDictionaryTitle(descriptor.getSpecification()).trim(); + } + + //public static void main(String args[]) throws java.io.IOException + //{ + // String inpath = "hamster_3d.sdf"; + // String outpath = "hamster_desc.csv"; + // getDescriptorCSV(inpath,outpath,"KappaShapeIndicesDescriptor"); + //} + + public static void getDescriptorCSV(String sdfInputPath, String csvOutputPath, String descNamesStr) throws java.io.IOException { + List<IMolecule> mols = readMolecules(sdfInputPath); + System.out.println("read " + mols.size() + " compounds"); + List<IDescriptor> descriptors = ENGINE.getDescriptorInstances(); + System.out.println("found " + descriptors.size() + " descriptors"); + + List<String> descNames = Arrays.asList(descNamesStr.split(",")); + ArrayList<String> colNames = new ArrayList<String>(); + ArrayList<Double[]> values = new ArrayList<Double[]>(); + for (IDescriptor desc : descriptors) { + if (desc instanceof IPMolecularLearningDescriptor) + continue; + String tname = desc.getClass().getName(); + String[] tnamebits = tname.split("\\."); + if (!descNames.contains(tnamebits[tnamebits.length-1])) + continue; + String[] colNamesArr = desc.getDescriptorNames(); + colNames.addAll(Arrays.asList(colNamesArr)); + List<Double[]> valuesList = computeLists(mols, (IMolecularDescriptor) desc); + values.addAll(valuesList); + } + + int ncol = values.size(); + int nrow = mols.size(); + FileWriter fstream = new FileWriter(csvOutputPath); + BufferedWriter out = new BufferedWriter(fstream); + out.write("SMILES,"); + for (int c=0; c<ncol; c++) { + if (c!=0) out.write(","); + out.write(colNames.get(c)); + } + out.write("\n"); + for (int r=0; r<nrow; r++) { + String smi = getSmiles(mols.get(r)); + out.write(smi + ","); + for (int c=0; c<ncol; c++) { + if (c!=0) out.write(","); + out.write(""+values.get(c)[r]); + } + out.write("\n"); + } + out.flush(); + } + + + public static String getSmiles(IMolecule m) + { + Map<Object, Object> props = m.getProperties(); + for (Object key : props.keySet()) { + if (key.toString().equals("STRUCTURE_SMILES") || key.toString().equals("SMILES")) + return props.get(key).toString(); + } + SmilesGenerator g = new SmilesGenerator(); + return g.createSMILES(m); + } + + public static List<Double[]> computeLists(List<IMolecule> mols, IMolecularDescriptor desc ) + { + //System.out.println("computing descriptor " + getName(desc)); + List<Double[]> values = computeDescriptors(mols, (IMolecularDescriptor) desc); + return values; + } + + public static List<IMolecule> readMolecules(String filepath) + { + Vector<IMolecule> mols = new Vector<IMolecule>(); + File file = new File(filepath); + if (!file.exists()) + throw new IllegalArgumentException("file not found: " + filepath); + List<IAtomContainer> list; + try + { + ISimpleChemObjectReader reader = new ReaderFactory().createReader(new InputStreamReader( + new FileInputStream(file))); + if (reader == null) + throw new IllegalArgumentException("Could not determine input file type"); + IChemFile content = (IChemFile) reader.read((IChemObject) new ChemFile()); + list = ChemFileManipulator.getAllAtomContainers(content); + reader.close(); + } + catch (Exception e) + { + e.printStackTrace(); + return null; + } + + for (IAtomContainer iAtomContainer : list) + { + IMolecule mol = (IMolecule) iAtomContainer; + mol = (IMolecule) AtomContainerManipulator.removeHydrogens(mol); + try + { + AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol); + } + catch (Exception e) + { + e.printStackTrace(); + } + try + { + CDKHueckelAromaticityDetector.detectAromaticity(mol); + } + catch (Exception e) + { + e.printStackTrace(); + } + if (mol.getAtomCount() == 0) + System.err.println("molecule has no atoms"); + else + mols.add(mol); + } + return mols; + } + + public static List<Double[]> computeDescriptors(List<IMolecule> mols, IMolecularDescriptor descriptor) + { + List<Double[]> vv = new ArrayList<Double[]>(); + + for (int j = 0; j < getSize(descriptor); j++) + vv.add(new Double[mols.size()]); + + for (int i = 0; i < mols.size(); i++) + { + if (mols.get(i).getAtomCount() == 0) + { + for (int j = 0; j < getSize(descriptor); j++) + vv.get(j)[i] = null; + } + else + { + try + { + IDescriptorResult res = descriptor.calculate(mols.get(i)).getValue(); + if (res instanceof IntegerResult) + vv.get(0)[i] = (double) ((IntegerResult) res).intValue(); + else if (res instanceof DoubleResult) + vv.get(0)[i] = ((DoubleResult) res).doubleValue(); + else if (res instanceof DoubleArrayResult) + for (int j = 0; j < getSize(descriptor); j++) + vv.get(j)[i] = ((DoubleArrayResult) res).get(j); + else if (res instanceof IntegerArrayResult) + for (int j = 0; j < getSize(descriptor); j++) + vv.get(j)[i] = (double) ((IntegerArrayResult) res).get(j); + else + throw new IllegalStateException("Unknown idescriptor result value for '" + descriptor + "' : " + + res.getClass()); + } + catch (Throwable e) + { + System.err.println("Could not compute cdk feature " + descriptor); + e.printStackTrace(); + for (int j = 0; j < getSize(descriptor); j++) + vv.get(j)[i] = null; + } + } + for (int j = 0; j < getSize(descriptor); j++) + if (vv.get(j)[i] != null && (vv.get(j)[i].isNaN() || vv.get(j)[i].isInfinite())) + vv.get(j)[i] = null; + } + + return vv; + } +} diff --git a/java/JoelibFc.java b/java/JoelibFc.java new file mode 100644 index 0000000..78de499 --- /dev/null +++ b/java/JoelibFc.java @@ -0,0 +1,48 @@ +import joelib2.example.FeatureCalculationExample; +import joelib2.feature.util.AtomPropertyDescriptors; +import joelib2.feature.util.SMARTSDescriptors; +import joelib2.io.BasicIOType; +import org.apache.log4j.Category; + +public class JoelibFc +{ + private static Category logger = Category.getInstance(FeatureCalculationExample.class.getName()); + public static final int CONTINUE = 0; + public static final int STOP = 1; + public static final int STOP_USAGE = 2; + private static final double[] RDF_SMOOTHINGFACTORS = { 1.0D, 5.0D, 25.0D, 150.0D }; + private static final String NUMERIC = ".numeric"; + private static final String NUMERIC_NORMALIZED = ".numeric.normalized"; + private boolean calculateAP = true; + private boolean calculateBinarySMARTS = true; + private boolean calculateCountSMARTS = false; + private boolean calculateJCC = true; + + private boolean calculateSSKey = true; + + private AtomPropertyDescriptors calculatorAP = new AtomPropertyDescriptors(); + + private SMARTSDescriptors calculatorSMARTS = new SMARTSDescriptors(); + private String inputFile; + private BasicIOType inType; + private boolean normalize = false; + private String outputFile; + private BasicIOType outType; + private String[] smartsDescriptions = null; + private String smartsFile; + private String[] smartsPatterns = null; + private String trueDescName = null; + + public JoelibFc(String paramString1, String paramString2) + { + FeatureCalculationExample localFeatureCalculationExample = new FeatureCalculationExample(); + String[] arrayOfString = new String[2]; + arrayOfString[0] = paramString1; + arrayOfString[1] = paramString2; + int i = localFeatureCalculationExample.parseCommandLine(arrayOfString); + localFeatureCalculationExample.initializeSMARTS(); + localFeatureCalculationExample.calculateNumericDescriptors(); + localFeatureCalculationExample.calculateNormalization(); + localFeatureCalculationExample.calculateNominalDescriptors(); + } +} diff --git a/java/hamster_3d.sdf b/java/hamster_3d.sdf new file mode 100644 index 0000000..f058911 --- /dev/null +++ b/java/hamster_3d.sdf @@ -0,0 +1,2797 @@ + + OpenBabel09181215153D + + 3 2 0 0 0 0 0 0 0 0999 V2000 + 1.0694 0.0240 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5624 0.0449 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2270 1.0101 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +active + +$$$$ + + OpenBabel09181215153D + + 17 19 0 0 0 0 0 0 0 0999 V2000 + 0.5043 -0.3844 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9295 -0.5835 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5528 0.6332 -0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9304 0.7422 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6960 -0.3942 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0821 -1.6089 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6898 -1.7099 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5109 1.7063 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7790 0.9526 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0777 1.4368 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1328 0.5646 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8538 -0.7731 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5396 -1.2545 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4932 0.9379 -0.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0145 2.1689 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5230 2.2088 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3860 3.1648 -0.7684 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 17 2 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +active + +$$$$ + + OpenBabel09181215153D + + 18 19 0 0 0 0 0 0 0 0999 V2000 + 1.2484 0.2037 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3428 -0.7471 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9995 -0.7174 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0371 -0.1425 -0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1815 1.4933 0.4116 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2982 -2.9303 1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1365 -3.6735 2.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9444 -1.7620 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3266 -3.0191 2.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2098 -1.8054 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1654 0.2399 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6952 1.1101 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8025 0.1585 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7342 1.6306 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5263 1.0054 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.1068 1.3162 -0.7966 N 0 3 0 0 0 0 0 0 0 0 0 0 + -5.7510 0.6498 0.0235 O 0 5 0 0 0 0 0 0 0 0 0 0 + -5.5755 2.1574 -1.5758 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 2 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 13 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 10 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 15 2 0 0 0 0 + 14 15 1 0 0 0 0 + 16 18 2 0 0 0 0 + 16 17 1 0 0 0 0 +M CHG 2 16 1 17 -1 +M END +> <ActivityOutcome_CPDBAS_Hamster> +active + +$$$$ + + OpenBabel09181215153D + + 6 6 0 0 0 0 0 0 0 0999 V2000 + 0.9374 -0.5941 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3122 -1.1292 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0848 -0.0702 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3140 1.0476 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9889 0.7334 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9812 -1.4127 0.1466 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 5 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215153D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 0.8013 0.2590 0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1606 0.1777 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8904 1.3685 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2752 1.3289 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9364 0.1078 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1953 -1.0797 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7861 -1.0820 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9865 -2.4047 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9933 -2.4751 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8716 -3.6734 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2212 -2.5245 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2960 0.2072 -0.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0279 -1.0070 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 12 13 1 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215153D + + 3 0 0 0 0 0 0 0 0 0999 V2000 + 2.1375 1.5146 -1.1003 Cl 0 5 0 0 0 0 0 0 0 0 0 0 + 2.3733 -1.8296 -1.2961 Cd 0 2 0 0 0 0 0 0 0 0 0 0 + 0.0595 -1.0914 1.0233 Cl 0 5 0 0 0 0 0 0 0 0 0 0 +M CHG 3 1 -1 2 2 3 -1 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 6 4 0 0 0 0 0 0 0 0999 V2000 + 1.3964 -0.6829 -0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7598 -0.1684 0.1535 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4434 0.6034 1.4433 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7657 -1.5070 0.5300 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.3985 0.9182 -1.0114 O 0 5 0 0 0 0 0 0 0 0 0 0 + -0.5710 1.1817 0.9175 Cd 0 2 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 2 0 0 0 0 +M CHG 3 4 -1 5 -1 6 2 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 2.8682 -0.1003 -4.4783 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7118 -0.1597 -2.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9737 -1.3655 -2.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6856 -1.3018 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1268 -0.1374 -0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7393 0.9876 -1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0970 1.0312 -2.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2593 2.5356 -0.6520 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6077 2.3165 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0771 2.3035 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5491 1.1746 0.7103 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5119 3.4126 1.1645 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.0797 -2.4481 -0.5075 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4149 -3.6775 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0257 -3.7970 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3810 -5.0113 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1127 -6.1217 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4982 -6.0319 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1620 -4.8095 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6530 -4.6902 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2402 -7.2528 0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 2 0 0 0 0 + 13 14 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 20 1 0 0 0 0 +M CHG 1 12 -1 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 4 3 0 0 0 0 0 0 0 0999 V2000 + 1.1363 0.0442 -0.0292 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9053 -0.0212 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4193 1.2035 -0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8387 1.2139 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +active + +$$$$ + + OpenBabel09181215163D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.9861 -0.0568 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2802 -1.1845 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4111 1.1469 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7507 -2.4273 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6193 -0.2442 0.7413 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 3 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 2 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 21 22 0 0 0 0 0 0 0 0999 V2000 + 0.0864 -0.0482 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9575 0.3097 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4068 1.4293 -1.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6831 5.6824 -3.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2942 6.7437 -3.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8732 -0.8538 0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5904 7.9176 -4.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8437 5.9908 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6058 6.6181 -4.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9271 4.3217 -3.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4233 0.5413 1.8062 O 0 5 0 0 0 0 0 0 0 0 0 0 + 0.0265 2.5535 -0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4642 8.7636 -5.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5252 3.6377 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1690 8.9222 -4.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1859 7.6145 -5.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3687 3.3177 -2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2732 4.9869 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1750 9.9933 -6.4086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4053 0.6231 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9565 -0.8745 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 8 2 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4165 1.8817 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3122 3.1355 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0312 3.6012 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4069 3.8753 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2113 5.1237 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6572 5.6570 -2.3358 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4328 4.1905 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6806 3.3513 -1.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7230 3.9698 -2.2104 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4857 2.9832 -1.5825 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8292 3.2270 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4238 4.1926 -1.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 +M CHG 2 1 -1 2 1 +M END +> <ActivityOutcome_CPDBAS_Hamster> +active 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<ActivityOutcome_CPDBAS_Hamster> +active + +$$$$ + + OpenBabel09181215163D + + 24 26 0 0 0 0 0 0 0 0999 V2000 + 1.9987 -0.0774 1.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9443 -0.1888 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7663 0.9076 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9665 0.3262 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9922 -1.0397 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5966 -1.4660 0.3859 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.6096 -2.6087 1.4431 C 0 5 0 0 0 0 0 0 0 0 0 0 + 3.5816 -3.8610 0.7687 C 0 5 0 0 0 0 0 0 0 0 0 0 + 3.4671 -4.3120 -0.4358 C 0 5 0 0 0 0 0 0 0 0 0 0 + 2.5734 -5.1708 -0.5631 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.5967 -3.2710 -1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0245 -1.8982 -1.0320 C 0 0 1 0 0 0 0 0 0 0 0 0 + 1.4860 -1.9202 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7779 -2.5777 2.7363 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.8327 -1.4081 3.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0313 1.1090 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5378 0.3621 -0.7667 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8555 2.5056 -0.4561 C 0 0 0 0 0 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O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1550 0.1945 -0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9097 -0.2650 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3504 -0.0138 0.7555 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0716 -0.3650 1.9538 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 10 10 0 0 0 0 0 0 0 0999 V2000 + 1.7385 -1.1661 -0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6021 -0.6711 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5345 0.7645 0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1361 1.2588 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0075 2.6106 2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3338 3.4716 1.2221 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7464 2.9629 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8135 1.6294 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6955 -1.3893 0.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8549 -2.7332 0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 10 1 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 9 9 0 0 0 0 0 0 0 0999 V2000 + 4.0627 -1.7331 -1.0559 O 0 5 0 0 0 0 0 0 0 0 0 0 + 3.0474 -0.9939 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9442 -1.0553 -1.4876 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1622 0.0544 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3370 0.1985 0.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3941 1.1758 1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3776 2.0172 2.2438 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2518 1.8609 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0978 0.9143 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 +M CHG 1 1 -1 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 1.6793 -0.0607 0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7368 0.2518 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5233 1.3345 0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3141 2.3421 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2298 2.3592 2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0849 3.3929 3.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0234 4.4202 3.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1047 4.4073 2.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2553 3.3766 1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2673 5.6751 2.3358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3322 -0.4586 -0.9511 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6321 -1.6395 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1080 -1.9478 -2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9429 -2.8028 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 13 1 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 2.6279 1.7249 0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0786 0.6509 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9003 0.0365 -1.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1429 0.4800 -2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4377 1.6856 -2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6887 2.0534 -3.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6406 1.2204 -4.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3465 0.0202 -4.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0957 -0.3474 -3.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8682 -0.1454 0.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1653 0.3611 2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4994 -0.8331 3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3462 1.3223 2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 12 1 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 15 6 0 0 0 0 0 0 0 0999 V2000 + 7.7514 0.9698 3.4452 Pb 0 2 0 0 0 0 0 0 0 0 0 0 + 0.8475 -2.0335 0.9132 O 0 5 0 0 0 0 0 0 0 0 0 0 + 1.6699 -1.1137 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8914 0.1885 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2289 -1.3459 -0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0509 -0.0991 -0.4608 O 0 5 0 0 0 0 0 0 0 0 0 0 + 5.8116 -0.7761 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1917 -1.3609 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0067 -0.9083 0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0576 -1.0036 4.4666 O 0 5 0 0 0 0 0 0 0 0 0 0 + -0.6332 3.2217 -0.2388 O 0 5 0 0 0 0 0 0 0 0 0 0 + -1.3226 -1.8913 -3.8767 Pb 0 2 0 0 0 0 0 0 0 0 0 0 + -1.1237 0.1118 -0.8775 O 0 5 0 0 0 0 0 0 0 0 0 0 + 4.0011 -4.1615 -0.5970 O 0 5 0 0 0 0 0 0 0 0 0 0 + -2.1198 1.2042 3.2216 Pb 0 2 0 0 0 0 0 0 0 0 0 0 + 2 3 1 0 0 0 0 + 3 5 2 0 0 0 0 + 3 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 2 0 0 0 0 + 7 8 1 0 0 0 0 +M CHG 8 1 2 2 -1 6 -1 10 -1 11 -1 12 2 13 -1 14 -1 +M CHG 1 15 2 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 19 19 0 0 0 0 0 0 0 0999 V2000 + 0.9574 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0 0 0 0 0 0 0 0 0 0 + 2.5287 -4.6655 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 21 1 0 0 0 0 + 19 20 2 0 0 0 0 + 21 23 1 0 0 0 0 + 21 22 2 0 0 0 0 + 24 23 1 1 0 0 0 + 24 30 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 28 2 0 0 0 0 + 30 32 1 0 0 0 0 + 30 31 2 0 0 0 0 +M CHG 2 29 -1 32 -1 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ + + OpenBabel09181215163D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.8859 -0.0468 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3002 0.1443 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8562 -0.4967 1.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1575 0.7278 -0.8736 C 0 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END +> <ActivityOutcome_CPDBAS_Hamster> +active + +$$$$ + + OpenBabel09181215163D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 1.6578 1.5651 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5041 0.3506 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1243 -0.1968 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1632 -1.5439 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4947 -1.9536 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4925 -1.0054 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2495 0.3005 0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9484 0.6761 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6792 -0.6161 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0379 0.0877 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2905 0.6911 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6067 1.3252 1.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6021 0.4674 1.9744 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6487 1.0040 2.3538 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7942 2.4801 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 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0 + 6 7 2 0 0 0 0 +M END +> <ActivityOutcome_CPDBAS_Hamster> +active + +$$$$ + + OpenBabel09181215183D + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 5.8107 -0.4517 2.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0970 -1.3574 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0547 -1.2518 0.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7735 0.0101 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9801 1.0199 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7368 2.3109 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3273 3.4854 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0367 4.6747 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1629 4.6995 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5780 3.5373 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8668 2.3492 -1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2100 -2.2915 -0.5763 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0416 -2.0652 -1.4602 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4220 -2.5380 1.4447 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 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0 0 0 + 1 2 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 3 1 0 0 0 0 +M CHG 2 2 -1 6 1 +M END +> <ActivityOutcome_CPDBAS_Hamster> +inactive + +$$$$ |