PC-Compound ::= {
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    id cid 4971
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      6,
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    element {
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      h,
      h
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  bonds {
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      1,
      2,
      2,
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      4,
      5,
      5,
      5,
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      6,
      6,
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    order {
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      single,
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      single,
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      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        twod,
        submitted
      },
      aid {
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        71,
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        73,
        74,
        75,
        76
      },
      conformers {
        {
          x {
            { 80511, 10, -4 },
            { 24934, 10, -4 },
            { 66561, 10, -4 },
            { 35422, 10, -4 },
            { 104702, 10, -4 },
            { 89684, 10, -4 },
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          y {
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            { 3552, 10, -3 },
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            { -32906, 10, -4 },
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            { 31553, 10, -4 },
            { 30052, 10, -4 },
            { 32085, 10, -4 },
            { 40006, 10, -4 },
            { -8423, 10, -4 },
            { -9431, 10, -4 },
            { -16048, 10, -4 },
            { -24517, 10, -4 },
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            { -4947, 10, -4 },
            { 3741, 10, -4 },
            { 492, 10, -3 },
            { -52522, 10, -4 },
            { -53841, 10, -4 },
            { -45172, 10, -4 },
            { -28256, 10, -4 },
            { -46908, 10, -4 },
            { -21929, 10, -4 },
            { -12043, 10, -4 },
            { -62326, 10, -4 },
            { -5903, 10, -3 },
            { 57728, 10, -4 },
            { 1728, 10, -4 }
          },
          style {
            annotation {
              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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              6,
              6,
              7,
              7,
              8,
              8,
              11,
              13,
              15,
              16,
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              17,
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            },
            aid2 {
              17,
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              18,
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              25,
              30,
              27,
              29,
              26,
              30,
              26,
              27
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 56265816, 10, -5 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 562258006, 10, -6 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value fval { 562258006, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.04.04"
      },
      value sval "C34H34N4O4"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.04.04"
      },
      value sval "InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39
)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)
14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.04.04"
      },
      value sval "ZCFFYALKHPIRKJ-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.04.04"
      },
      value fval { 46, 10, -1 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)
C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)
C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetrameth
yl-22,23-dihydroporphyrin-2-yl]propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22
,23-dihydroporphyrin-2-yl]propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetrameth
yl-22,23-dihydroporphyrin-2-yl]propanoic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22
,23-dihydroporphin-2-yl]propionic acid"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.04.04"
      },
      value sval "3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-te
tramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid"
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 6
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value ival 8
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value fval { 101, 10, 1 }
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value fval { 132, 10, 0 }
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.04.04"
      },
      value binary '00000371F07FB800000000000000000000000000000162C58B00000000
00000000000001FE00001E00100800000C08819E0032C8B2C99200A80324F24C00828020210220
089921306498082072C0D0D1846408649000C8C80798D9F39E8000000000000000000000000000
0000000000000000'H
    }
  },
  count {
    heavy-atom 42,
    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 1,
    tautomers 1001
  }
}