PC-Compound ::= {
  id {
    id cid 53299664
  },
  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,
      32,
      33,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44
    },
    element {
      o,
      n,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      16,
      16,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      25,
      25,
      26,
      26,
      27,
      27,
      28
    },
    aid2 {
      24,
      3,
      8,
      11,
      7,
      33,
      12,
      13,
      15,
      24,
      7,
      11,
      9,
      10,
      19,
      21,
      20,
      22,
      12,
      24,
      15,
      17,
      16,
      17,
      25,
      18,
      18,
      26,
      29,
      30,
      23,
      31,
      23,
      32,
      34,
      35,
      36,
      37,
      38,
      39,
      40,
      27,
      41,
      28,
      42,
      28,
      43,
      44
    },
    order {
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 11,
      ltop 2,
      lbottom 6,
      right 12,
      rtop 4,
      rbottom 24,
      parity same,
      type planar
    }
  },
  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,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      conformers {
        {
          x {
            { 81962, 10, -4 },
            { 82968, 10, -4 },
            { 92742, 10, -4 },
            { 6426, 10, -3 },
            { 6426, 10, -3 },
            { 91113, 10, -4 },
            { 97775, 10, -4 },
            { 7824, 10, -3 },
            { 83506, 10, -4 },
            { 68245, 10, -4 },
            { 81962, 10, -4 },
            { 73321, 10, -4 },
            { 55321, 10, -4 },
            { 38, 10, -1 },
            { 55321, 10, -4 },
            { 38, 10, -1 },
            { 4666, 10, -3 },
            { 4666, 10, -3 },
            { 78778, 10, -4 },
            { 63516, 10, -4 },
            { 93502, 10, -4 },
            { 62978, 10, -4 },
            { 68782, 10, -4 },
            { 73321, 10, -4 },
            { 29061, 10, -4 },
            { 29061, 10, -4 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 4666, 10, -3 },
            { 4666, 10, -3 },
            { 82043, 10, -4 },
            { 57319, 10, -4 },
            { 95242, 10, -4 },
            { 93309, 10, -4 },
            { 99698, 10, -4 },
            { 93694, 10, -4 },
            { 57708, 10, -4 },
            { 59713, 10, -4 },
            { 68249, 10, -4 },
            { 65851, 10, -4 },
            { 29132, 10, -4 },
            { 29132, 10, -4 },
            { 14643, 10, -4 },
            { 14643, 10, -4 }
          },
          y {
            { -2838, 10, -3 },
            { 2052, 10, -4 },
            { 4168, 10, -4 },
            { -7792, 10, -4 },
            { -28486, 10, -4 },
            { -1193, 10, -3 },
            { -4472, 10, -4 },
            { 10863, 10, -4 },
            { 19364, 10, -4 },
            { 11174, 10, -4 },
            { -7897, 10, -4 },
            { -12931, 10, -4 },
            { -13139, 10, -4 },
            { -13139, 10, -4 },
            { -23139, 10, -4 },
            { -23139, 10, -4 },
            { -8139, 10, -4 },
            { -28139, 10, -4 },
            { 28175, 10, -4 },
            { 19985, 10, -4 },
            { 19053, 10, -4 },
            { 2673, 10, -4 },
            { 28486, 10, -4 },
            { -23347, 10, -4 },
            { -7792, 10, -4 },
            { -28486, 10, -4 },
            { -12931, 10, -4 },
            { -23347, 10, -4 },
            { -1939, 10, -4 },
            { -34339, 10, -4 },
            { 33446, 10, -4 },
            { 20177, 10, -4 },
            { 9842, 10, -4 },
            { 12856, 10, -4 },
            { 18861, 10, -4 },
            { 2525, 10, -3 },
            { 5939, 10, -4 },
            { -2597, 10, -4 },
            { -592, 10, -4 },
            { 33949, 10, -4 },
            { -1593, 10, -4 },
            { -34685, 10, -4 },
            { -981, 10, -3 },
            { -26468, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              9,
              10,
              13,
              13,
              14,
              14,
              14,
              15,
              16,
              16,
              19,
              20,
              25,
              26,
              27
            },
            aid2 {
              9,
              10,
              19,
              20,
              15,
              17,
              16,
              17,
              25,
              18,
              18,
              26,
              23,
              23,
              27,
              28,
              28
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.06.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 98, 10, 1 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 6
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 1
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 1
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371E07BA000000000000000000000000000000100000000304081
000000000000810000001E00180000000C0881980033C082020000AA0325725400820400210000
1CA800B044D8886022C0919184200860800248C8671080400E0000020000020000000004000004
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]benzo[g
]quinoxalin-3-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-3-benz
o[g]quinoxalinone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]benzo[g
]quinoxalin-3-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(2E)-2-[1-(2,6-dimethylphenyl)-2H-1,2,3,4-tetrazol-5-ylidene
]benzo[g]quinoxalin-3-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]benzo[g
]quinoxalin-3-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C21H16N6O/c1-12-6-5-7-13(2)19(12)27-20(24-25-26-27)
18-21(28)23-17-11-15-9-4-3-8-14(15)10-16(17)22-18/h3-11H,1-2H3,(H,24,26)/b20-1
8-"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "MAVGPQOWMATTFG-ZZEZOPTASA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 39, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 368138559, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C21H16N6O"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 36839134, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=C(C(=CC=C1)C)N2C(=C3C(=O)N=C4C=C5C=CC=CC5=CC4=N3)N=NN2"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC1=C(C(=CC=C1)C)N2/C(=C\3/C(=O)N=C4C=C5C=CC=CC5=CC4=N3)/N=N
N2"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 818, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 368138559, 10, -6 }
    }
  },
  count {
    heavy-atom 28,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 6
  }
}