PC-Compound ::= {
  id {
    id cid 150314
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22
    },
    element {
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      15
    },
    aid2 {
      4,
      4,
      7,
      8,
      12,
      15,
      6,
      7,
      9,
      8,
      11,
      10,
      12,
      13,
      16,
      14,
      17,
      15,
      18,
      19,
      14,
      20,
      21,
      22
    },
    order {
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 53934, 10, -4 },
            { 45274, 10, -4 },
            { 2, 10, 0 },
            { 45274, 10, -4 },
            { 50274, 10, -4 },
            { 40274, 10, -4 },
            { 53364, 10, -4 },
            { 37183, 10, -4 },
            { 57123, 10, -4 },
            { 63518, 10, -4 },
            { 33424, 10, -4 },
            { 27029, 10, -4 },
            { 67328, 10, -4 },
            { 70547, 10, -4 },
            { 23219, 10, -4 },
            { 55139, 10, -4 },
            { 65365, 10, -4 },
            { 35408, 10, -4 },
            { 25182, 10, -4 },
            { 71459, 10, -4 },
            { 76607, 10, -4 },
            { 19088, 10, -4 }
          },
          y {
            { 19118, 10, -4 },
            { 4118, 10, -4 },
            { -7124, 10, -4 },
            { 14118, 10, -4 },
            { -11271, 10, -4 },
            { -11271, 10, -4 },
            { -176, 10, -3 },
            { -176, 10, -3 },
            { -19118, 10, -4 },
            { 563, 10, -4 },
            { -19118, 10, -4 },
            { 563, 10, -4 },
            { -17031, 10, -4 },
            { -7124, 10, -4 },
            { -17031, 10, -4 },
            { -24992, 10, -4 },
            { 6481, 10, -4 },
            { -24992, 10, -4 },
            { 6481, 10, -4 },
            { -21654, 10, -4 },
            { -5812, 10, -4 },
            { -21654, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              3,
              3,
              5,
              5,
              5,
              6,
              6,
              7,
              8,
              9,
              10,
              11,
              13
            },
            aid2 {
              7,
              8,
              12,
              15,
              6,
              7,
              9,
              8,
              11,
              10,
              12,
              13,
              14,
              15,
              14
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.01.29"
      },
      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 { 258, 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 0
    },
    {
      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 0
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371807320000000000000000000000000000001600000003C4000
00000000005801FE00001C000C0000000C08C11E043CC0F2081000A10334674400828424311220
18D8203874980860E2C09191942008608000C8C8071080C00E8000000000020000000000000004
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "9-nitrosopyrido[3,4-b]indole"
    },
    {
      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 "9-nitrosopyrido[3,4-b]indole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "9-nitrosopyrido[3,4-b]indole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "9-nitrosopyrido[3,4-b]indole"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "9-nitroso-$b-carboline"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H7N3O/c15-13-14-10-4-2-1-3-8(10)9-5-6-12-7-11(9)
14/h1-7H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "VSNRUKCCLMSUAK-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 21, 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 { 197058912, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H7N3O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 19719278, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC=C2C(=C1)C3=C(N2N=O)C=NC=C3"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1=CC=C2C(=C1)C3=C(N2N=O)C=NC=C3"
    },
    {
      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 { 472, 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 { 197058912, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    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 1
  }
}