PC-Compound ::= {
  id {
    id cid 21946437
  },
  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,
      cl,
      cl,
      n,
      n,
      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,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      15
    },
    aid2 {
      16,
      30,
      31,
      6,
      7,
      26,
      14,
      16,
      8,
      10,
      17,
      9,
      11,
      18,
      9,
      12,
      19,
      20,
      21,
      11,
      22,
      23,
      24,
      25,
      13,
      14,
      15,
      27,
      28,
      16,
      29
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 4,
      top 8,
      bottom 10,
      below 17,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 4,
      top 9,
      bottom 11,
      below 18,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 6,
      top 9,
      bottom 12,
      below 19,
      parity any,
      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 {
            { 47875, 10, -4 },
            { 0, 10, 0 },
            { 64887, 10, -4 },
            { 70771, 10, -4 },
            { 60123, 10, -4 },
            { 75549, 10, -4 },
            { 78137, 10, -4 },
            { 58228, 10, -4 },
            { 53228, 10, -4 },
            { 93868, 10, -4 },
            { 96456, 10, -4 },
            { 5564, 10, -3 },
            { 45981, 10, -4 },
            { 62711, 10, -4 },
            { 43392, 10, -4 },
            { 50464, 10, -4 },
            { 75954, 10, -4 },
            { 78208, 10, -4 },
            { 63147, 10, -4 },
            { 50522, 10, -4 },
            { 47751, 10, -4 },
            { 91748, 10, -4 },
            { 99781, 10, -4 },
            { 102369, 10, -4 },
            { 98577, 10, -4 },
            { 67671, 10, -4 },
            { 41597, 10, -4 },
            { 687, 10, -2 },
            { 37404, 10, -4 },
            { 1, 10, 0 },
            { 74887, 10, -4 }
          },
          y {
            { 0, 10, 0 },
            { 50448, 10, -4 },
            { 100896, 10, -4 },
            { 68122, 10, -4 },
            { 12248, 10, -4 },
            { 48637, 10, -4 },
            { 58296, 10, -4 },
            { 38637, 10, -4 },
            { 47297, 10, -4 },
            { 41049, 10, -4 },
            { 50708, 10, -4 },
            { 28978, 10, -4 },
            { 2639, 10, -3 },
            { 21907, 10, -4 },
            { 1673, 10, -3 },
            { 9659, 10, -4 },
            { 4245, 10, -3 },
            { 52097, 10, -4 },
            { 34863, 10, -4 },
            { 52875, 10, -4 },
            { 44392, 10, -4 },
            { 35223, 10, -4 },
            { 39184, 10, -4 },
            { 48844, 10, -4 },
            { 56534, 10, -4 },
            { 73492, 10, -4 },
            { 30774, 10, -4 },
            { 23511, 10, -4 },
            { 15126, 10, -4 },
            { 50448, 10, -4 },
            { 100896, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              wavy,
              wavy,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              6,
              7,
              8,
              12,
              12,
              13,
              15
            },
            aid2 {
              14,
              16,
              10,
              11,
              12,
              13,
              14,
              15,
              16
            }
          }
        }
      }
    }
  },
  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 "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 221, 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 3
    },
    {
      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 '00000371C0730000060000000000000000000000000162C000003C4000
000000000000018000001C02100000000D2AC11A243C8092C81000A00230674400828020310720
08D8A03866980820E2C19391842008609000C8C8071080C00E8000000000000000000000800004
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 "3-(6-chloro-3-pyridyl)-7-azabicyclo[2.2.1]heptane;dihydrochl
oride"
    },
    {
      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 "3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane;dihydroc
hloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane;dihydroc
hloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-(6-chloranylpyridin-3-yl)-7-azabicyclo[2.2.1]heptane;dihyd
rochloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "3-(6-chloro-3-pyridyl)-7-azabicyclo[2.2.1]heptane;dihydrochl
oride"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C11H13ClN2.2ClH/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9
)14-8;;/h1,4,6,8-10,14H,2-3,5H2;2*1H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "DGNNWUINALNROG-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 280030082, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C11H15Cl3N2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 2816092, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1CC2C(CC1N2)C3=CN=C(C=C3)Cl.Cl.Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1CC2C(CC1N2)C3=CN=C(C=C3)Cl.Cl.Cl"
    },
    {
      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 { 249, 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 { 280030082, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    atom-chiral 3,
    atom-chiral-def 0,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 3,
    tautomers 1
  }
}