PC-Compound ::= {
  id {
    id cid 5446815
  },
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      2,
      3,
      4,
      5,
      6,
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      11,
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    },
    element {
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      n,
      n,
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      h,
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      h,
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      h,
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      h,
      h,
      h,
      h
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  },
  bonds {
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      3,
      3,
      4,
      4,
      5,
      5,
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      6,
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      7,
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    aid2 {
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    },
    order {
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      single,
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      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 19,
      above 8,
      top 20,
      bottom 18,
      below 50,
      parity counterclockwise,
      type tetrahedral
    }
  },
  coords {
    {
      type {
        twod,
        computed,
        units-unknown
      },
      aid {
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        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71
      },
      conformers {
        {
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            { 2, 10, 0 },
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          y {
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            { -24171767234802, 10, -13 },
            { -22081196308136, 10, -13 },
            { -32261936664581, 10, -13 },
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            { -50964045524597, 10, -13 },
            { -54106259346008, 10, -13 },
            { -45920510292053, 10, -13 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
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              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
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              11,
              12,
              19,
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            aid2 {
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              27,
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              37
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2007.06.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 831, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 9
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 10
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371F07BB8000000000000000000000000000001E2440000306000
00000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A000
1C88A1AE8C981D66A284B13BB4302A64DE118EA807B0D0120E2000010000004000400002000000
8000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxypheny
l)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxypheny
l)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxypheny
l)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxypheny
l)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclopentyl-propanamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-
yl]acetyl]-piperonyl-amino]propionamide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C27H32N6O6/c1-17(27(35)28-20-6-4-5-7-20)32(14-18-8-
10-22-24(12-18)39-16-38-22)25(34)15-33-30-26(29-31-33)19-9-11-21(36-2)23(13-19
)37-3/h8-13,17,20H,4-7,14-16H2,1-3H3,(H,28,35)/t17-/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "PUCYXRNMYVIXAR-KRWDZBQOSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { 37, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 536238333, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C27H32N6O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 53657958, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "CC(C(=O)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4)C5=C
C(=C(C=C5)OC)OC"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C[C@@H](C(=O)NC1CCCC1)N(CC2=CC3=C(C=C2)OCO3)C(=O)CN4N=C(N=N4
)C5=CC(=C(C=C5)OC)OC"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 13, 10, 1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 536238333, 10, -6 }
    }
  },
  count {
    heavy-atom 39,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}