PC-Compound ::= {
  id {
    id cid 761890
  },
  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,
      30,
      31
    },
    element {
      o,
      n,
      c,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      16,
      16,
      16
    },
    aid2 {
      15,
      4,
      10,
      25,
      4,
      5,
      9,
      6,
      7,
      17,
      18,
      8,
      19,
      20,
      8,
      21,
      22,
      23,
      24,
      10,
      11,
      12,
      14,
      26,
      13,
      27,
      14,
      15,
      28,
      16,
      29,
      30,
      31
    },
    order {
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      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,
        30,
        31
      },
      conformers {
        {
          x {
            { 83374, 10, -4 },
            { 45274, 10, -4 },
            { 40274, 10, -4 },
            { 37183, 10, -4 },
            { 33424, 10, -4 },
            { 27029, 10, -4 },
            { 23219, 10, -4 },
            { 2, 10, 0 },
            { 50274, 10, -4 },
            { 53364, 10, -4 },
            { 57123, 10, -4 },
            { 63518, 10, -4 },
            { 70547, 10, -4 },
            { 67328, 10, -4 },
            { 80321, 10, -4 },
            { 8704, 10, -3 },
            { 3116, 10, -3 },
            { 38724, 10, -4 },
            { 29426, 10, -4 },
            { 21806, 10, -4 },
            { 17081, 10, -4 },
            { 23034, 10, -4 },
            { 16208, 10, -4 },
            { 14518, 10, -4 },
            { 45274, 10, -4 },
            { 55139, 10, -4 },
            { 65365, 10, -4 },
            { 71459, 10, -4 },
            { 82449, 10, -4 },
            { 91207, 10, -4 },
            { 91632, 10, -4 }
          },
          y {
            { 8915, 10, -4 },
            { 8518, 10, -4 },
            { -6871, 10, -4 },
            { 264, 10, -3 },
            { -14718, 10, -4 },
            { 4963, 10, -4 },
            { -12631, 10, -4 },
            { -2724, 10, -4 },
            { -6871, 10, -4 },
            { 264, 10, -3 },
            { -14718, 10, -4 },
            { 4963, 10, -4 },
            { -2724, 10, -4 },
            { -12631, 10, -4 },
            { -608, 10, -4 },
            { -8013, 10, -4 },
            { -2049, 10, -3 },
            { -17936, 10, -4 },
            { 10681, 10, -4 },
            { 8302, 10, -4 },
            { -1351, 10, -3 },
            { -18828, 10, -4 },
            { 2181, 10, -4 },
            { -5621, 10, -4 },
            { 14718, 10, -4 },
            { -20592, 10, -4 },
            { 10881, 10, -4 },
            { -17254, 10, -4 },
            { -1218, 10, -3 },
            { -12605, 10, -4 },
            { -3847, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              2,
              2,
              3,
              3,
              9,
              9,
              10,
              11,
              12,
              13
            },
            aid2 {
              4,
              10,
              4,
              9,
              10,
              11,
              12,
              14,
              13,
              14
            }
          }
        }
      }
    }
  },
  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 { 289, 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 1
    },
    {
      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 1
    },
    {
      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 '00000371C0722000000000000000000000000000000160000000306000
00000000005801F000001E00100000000C0C819E0032C0F2C99000A803A4724400828020250220
0899213064D80820F2C09591842108609000C8C9871C88C08EC000004000020000800000800004
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 "1-(6,7,8,9-tetrahydro-5H-carbazol-2-yl)ethanone"
    },
    {
      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 "1-(6,7,8,9-tetrahydro-5H-carbazol-2-yl)ethanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-(6,7,8,9-tetrahydro-5H-carbazol-2-yl)ethanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-(6,7,8,9-tetrahydro-5H-carbazol-2-yl)ethanone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-(6,7,8,9-tetrahydro-5H-carbazol-2-yl)ethanone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C14H15NO/c1-9(16)10-6-7-12-11-4-2-3-5-13(11)15-14(1
2)8-10/h6-8,15H,2-5H2,1H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "JIVSTKCFCPNRMT-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 { 3, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 213115364, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C14H15NO"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 213275, 10, -3 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)C1=CC2=C(C=C1)C3=C(N2)CCCC3"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(=O)C1=CC2=C(C=C1)C3=C(N2)CCCC3"
    },
    {
      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 { 329, 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 { 213115364, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    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 16
  }
}