PC-Compound ::= {
  id {
    id cid 86418
  },
  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
    },
    element {
      cl,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 2,
        value -1
      },
      {
        aid 7,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      13,
      13,
      14,
      14,
      15,
      16,
      16
    },
    aid2 {
      17,
      7,
      7,
      9,
      10,
      12,
      11,
      12,
      7,
      12,
      24,
      15,
      17,
      11,
      18,
      19,
      13,
      20,
      21,
      22,
      23,
      14,
      15,
      16,
      25,
      26,
      17,
      27
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      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
      },
      conformers {
        {
          x {
            { 2, 10, 0 },
            { 86106, 10, -4 },
            { 91458, 10, -4 },
            { 63301, 10, -4 },
            { 79128, 10, -4 },
            { 74516, 10, -4 },
            { 84026, 10, -4 },
            { 3732, 10, -3 },
            { 64347, 10, -4 },
            { 54641, 10, -4 },
            { 74128, 10, -4 },
            { 72437, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 58147, 10, -4 },
            { 63698, 10, -4 },
            { 58626, 10, -4 },
            { 50656, 10, -4 },
            { 72212, 10, -4 },
            { 79792, 10, -4 },
            { 69908, 10, -4 },
            { 3732, 10, -3 },
            { 5135, 10, -3 },
            { 23291, 10, -4 }
          },
          y {
            { -2086, 10, -3 },
            { 2086, 10, -3 },
            { 4387, 10, -4 },
            { -586, 10, -3 },
            { -9224, 10, -4 },
            { 7989, 10, -4 },
            { 11079, 10, -4 },
            { -2086, 10, -3 },
            { -15805, 10, -4 },
            { -86, 10, -3 },
            { -17885, 10, -4 },
            { -1793, 10, -4 },
            { -586, 10, -3 },
            { -86, 10, -3 },
            { -1586, 10, -3 },
            { -586, 10, -3 },
            { -1586, 10, -3 },
            { -15805, 10, -4 },
            { -21972, 10, -4 },
            { 3889, 10, -4 },
            { 3889, 10, -4 },
            { -23781, 10, -4 },
            { -20406, 10, -4 },
            { 12137, 10, -4 },
            { 534, 10, -3 },
            { -1896, 10, -3 },
            { -276, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              13,
              13,
              14,
              16
            },
            aid2 {
              15,
              17,
              14,
              15,
              16,
              17
            }
          }
        }
      }
    }
  },
  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 { 319, 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 4
    },
    {
      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 3
    },
    {
      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 '00000371C073B0000400000000000000000000000001000000002C0000
000000000000018000001C021C0000000C02C11A243D80936A5000A10230676500828021310720
0DD8203866988860E2C1DB91942008608002C8C8061000000C0000000000000000000000000000
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 "N-[1-[(6-chloro-3-pyridyl)methyl]-4,5-dihydroimidazol-2-yl]n
itramide"
    },
    {
      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-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl
]nitramide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl
]nitramide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[1-[(6-chloranylpyridin-3-yl)methyl]-4,5-dihydroimidazol-2
-yl]nitramide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "N-[1-[(6-chloro-3-pyridyl)methyl]-2-imidazolin-2-yl]nitramide"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-
15(16)17/h1-2,5H,3-4,6H2,(H,11,13)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "YWTYJOPNNQFBPC-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 { 8, 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 { 255052302, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C9H10ClN5O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 255661, 10, -3 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl"
    },
    {
      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 { 863, 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 { 255052302, 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
  }
}