PC-Compound ::= {
  id {
    id cid 70680600
  },
  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 {
      cl,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      14,
      15,
      15,
      16,
      16,
      17,
      18
    },
    aid2 {
      17,
      13,
      5,
      9,
      21,
      13,
      30,
      31,
      6,
      7,
      19,
      11,
      13,
      20,
      8,
      10,
      9,
      15,
      16,
      12,
      22,
      14,
      23,
      14,
      24,
      25,
      26,
      17,
      27,
      18,
      28,
      18,
      29
    },
    order {
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 3,
      top 6,
      bottom 7,
      below 19,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 13,
      bottom 11,
      below 20,
      parity counterclockwise,
      type tetrahedral
    }
  },
  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 {
            { 58417, 10, -4 },
            { 51622, 10, -4 },
            { 51998, 10, -4 },
            { 36706, 10, -4 },
            { 41998, 10, -4 },
            { 3654, 10, -3 },
            { 38908, 10, -4 },
            { 46998, 10, -4 },
            { 55088, 10, -4 },
            { 29703, 10, -4 },
            { 26768, 10, -4 },
            { 21304, 10, -4 },
            { 41623, 10, -4 },
            { 2, 10, 0 },
            { 47927, 10, -4 },
            { 64668, 10, -4 },
            { 5741, 10, -3 },
            { 65837, 10, -4 },
            { 44918, 10, -4 },
            { 337, 10, -2 },
            { 55643, 10, -4 },
            { 29114, 10, -4 },
            { 24574, 10, -4 },
            { 1513, 10, -3 },
            { 19369, 10, -4 },
            { 14103, 10, -4 },
            { 4287, 10, -3 },
            { 69642, 10, -4 },
            { 71511, 10, -4 },
            { 39857, 10, -4 },
            { 30506, 10, -4 }
          },
          y {
            { -35415, 10, -4 },
            { 21272, 10, -4 },
            { 4607, 10, -4 },
            { 30076, 10, -4 },
            { 4607, 10, -4 },
            { 12756, 10, -4 },
            { -4903, 10, -4 },
            { -10781, 10, -4 },
            { -4903, 10, -4 },
            { -8288, 10, -4 },
            { 13596, 10, -4 },
            { -3223, 10, -4 },
            { 21368, 10, -4 },
            { 6498, 10, -4 },
            { -21156, 10, -4 },
            { -8993, 10, -4 },
            { -25466, 10, -4 },
            { -19344, 10, -4 },
            { 10077, 10, -4 },
            { 18267, 10, -4 },
            { 9623, 10, -4 },
            { -1446, 10, -3 },
            { 19394, 10, -4 },
            { -2654, 10, -4 },
            { -9114, 10, -4 },
            { 8413, 10, -4 },
            { -24742, 10, -4 },
            { -5291, 10, -4 },
            { -21843, 10, -4 },
            { 35415, 10, -4 },
            { 30135, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wedge-down,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              6,
              8,
              8,
              9,
              15,
              16,
              17
            },
            aid2 {
              3,
              13,
              9,
              15,
              16,
              17,
              18,
              18
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 418, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 1
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371C0732000040000000000000000000000000160000000300000
000400000058810000001E02100000000D2AC1982430C082C00000880225525000820000210700
08888108668808203AC1D391842008609000C8C8071888C08E0000402000020000000080400004
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carbo
xamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carbo
xamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-carbo
xamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(6S)-2-chloranyl-5,5a,6,9-tetrahydrocyclohepta[b]indole-6-ca
rboxamide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "(6S)-2-chloro-5,5a,6,9-tetrahydrocyclohept[b]indole-6-carbox
amide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C14H13ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)
18)13(9)17-12/h2-7,10,13,17H,1H2,(H2,16,18)/t10-,13?/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "MXRUMAPCZFVVDO-NKUHCKNESA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 260071641, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C14H13ClN2O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 26071882, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1C=CC(C2C(=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1C=C[C@@H](C2C(=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 551, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 260071641, 10, -6 }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 2,
    atom-chiral-def 1,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}