PC-Compound ::= {
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    id cid 53300693
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      5,
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    order {
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    }
  },
  coords {
    {
      type {
        twod,
        computed,
        units-unknown
      },
      aid {
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      },
      conformers {
        {
          x {
            { 43235, 10, -4 },
            { 46896, 10, -4 },
            { 56896, 10, -4 },
            { 4813, 10, -3 },
            { 69216, 10, -4 },
            { 60556, 10, -4 },
            { 30578, 10, -4 },
            { 30578, 10, -4 },
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            { 73879, 10, -4 },
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            { 30578, 10, -4 },
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            { 18958, 10, -4 },
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            { 9993, 10, -3 },
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            { 160652, 10, -4 },
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            { 8183, 10, -3 },
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            { 5183, 10, -3 },
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            { 83259, 10, -4 },
            { 6803, 10, -3 },
            { 4373, 10, -3 },
            { 5183, 10, -3 },
            { 1176, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
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            },
            aid2 {
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              45
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.06.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 103, 10, 1 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 10
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 5
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371E07FB1800000000000000000000000000001600000003C78C1
820000000058B1F400001F00100800000C28C19E1431C8B3C81200B80724F25C00A28024211220
08982038749888E0E2C0D191942008689602C8C82F1080C00E4800004000000020900000800000
0040000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]methyl]phe
nyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]methyl]p
henyl]-3-phenyl-6-quinoxalinecarbonitrile;2,2,2-trifluoroacetic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]p
henyl]-3-phenylquinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[4-[[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-y
l]methyl]phenyl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-tris(fluoranyl)etha
noic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "2-[4-[[4-(2-keto-3H-benzimidazol-1-yl)piperidino]methyl]phen
yl]-3-phenyl-quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C34H28N6O.C2HF3O2/c35-21-24-12-15-28-30(20-24)37-32
(25-6-2-1-3-7-25)33(36-28)26-13-10-23(11-14-26)22-39-18-16-27(17-19-39)40-31-9
-5-4-8-29(31)38-34(40)41;3-2(4,5)1(6)7/h1-15,20,27H,16-19,22H2,(H,38,41);(H,6,
7)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "TVLGJULGJAVCSQ-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 650225323, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C36H29F3N6O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 65064907, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)
C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=NC6=C(C=C(C=C6)
C#N)N=C5C7=CC=CC=C7.C(=O)(C(F)(F)F)O"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 122, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 650225323, 10, -6 }
    }
  },
  count {
    heavy-atom 48,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 2,
    tautomers 2
  }
}