PC-Compound ::= {
  id {
    id cid 4450949
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27,
      28,
      29
    },
    element {
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      15,
      15,
      15,
      16,
      16,
      17,
      17
    },
    aid2 {
      7,
      14,
      14,
      6,
      13,
      14,
      15,
      26,
      6,
      8,
      10,
      7,
      9,
      11,
      18,
      11,
      19,
      12,
      20,
      21,
      13,
      22,
      23,
      16,
      24,
      25,
      17,
      27,
      28,
      29
    },
    order {
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        twod,
        computed,
        units-unknown
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29
      },
      conformers {
        {
          x {
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 6358, 10, -3 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 6358, 10, -3 },
            { 3732, 10, -3 },
            { 72641, 10, -4 },
            { 72641, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 45981, 10, -4 },
            { 31951, 10, -4 },
            { 63509, 10, -4 },
            { 31951, 10, -4 },
            { 77998, 10, -4 },
            { 77998, 10, -4 },
            { 2654, 10, -3 },
            { 22554, 10, -4 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 14631, 10, -4 },
            { 2, 10, 0 }
          },
          y {
            { 2327, 10, -4 },
            { 2327, 10, -4 },
            { 1198, 10, -3 },
            { -12673, 10, -4 },
            { 27327, 10, -4 },
            { 17327, 10, -4 },
            { 12327, 10, -4 },
            { 32327, 10, -4 },
            { 17327, 10, -4 },
            { 32673, 10, -4 },
            { 27327, 10, -4 },
            { 27535, 10, -4 },
            { 17118, 10, -4 },
            { -2673, 10, -4 },
            { -17673, 10, -4 },
            { -27673, 10, -4 },
            { -32673, 10, -4 },
            { 38527, 10, -4 },
            { 14227, 10, -4 },
            { 38873, 10, -4 },
            { 30427, 10, -4 },
            { 30656, 10, -4 },
            { 13998, 10, -4 },
            { -11847, 10, -4 },
            { -1875, 10, -3 },
            { -15773, 10, -4 },
            { -30773, 10, -4 },
            { -29573, 10, -4 },
            { -38873, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              3,
              5,
              5,
              5,
              6,
              7,
              8,
              9,
              10,
              12
            },
            aid2 {
              6,
              13,
              6,
              8,
              10,
              7,
              9,
              11,
              11,
              12,
              13
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 281, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371C07330000000000000000000000000000000000000003C4000
000000000000B1F000001E00100000000C0CC19E043CCEF2C81400A80334675C04828820316220
08D8A03F6C990E26E2C4B19B8D322864D611D8E80790C0B00E0000010000021000000002000004
2000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "8-quinolyl N-allylcarbamate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-prop-2-enylcarbamic acid 8-quinolinyl ester"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "quinolin-8-yl N-prop-2-enylcarbamate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "quinolin-8-yl N-prop-2-enylcarbamate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-allylcarbamic acid 8-quinolyl ester"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C13H12N2O2/c1-2-8-15-13(16)17-11-7-3-5-10-6-4-9-14-
12(10)11/h2-7,9H,1,8H2,(H,15,16)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "MEZYFDNWDDLADU-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 25, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 228089878, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C13H12N2O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 22824658, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C=CCNC(=O)OC1=CC=CC2=C1N=CC=C2"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C=CCNC(=O)OC1=CC=CC2=C1N=CC=C2"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 512, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 228089878, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    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 2
  }
}