PC-Compound ::= {
  id {
    id cid 5358195
  },
  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,
      45
    },
    element {
      o,
      o,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      25,
      25,
      26,
      26,
      27
    },
    aid2 {
      17,
      20,
      4,
      9,
      10,
      7,
      28,
      9,
      11,
      30,
      9,
      16,
      8,
      12,
      10,
      14,
      29,
      13,
      15,
      17,
      18,
      16,
      19,
      31,
      32,
      33,
      20,
      21,
      34,
      22,
      23,
      35,
      36,
      37,
      38,
      25,
      26,
      39,
      24,
      40,
      24,
      41,
      42,
      27,
      43,
      27,
      44,
      45
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 7,
      ltop 4,
      lbottom 8,
      right 12,
      rtop 17,
      rbottom 18,
      parity same,
      type planar
    },
    planar {
      left 11,
      ltop 5,
      lbottom 13,
      right 15,
      rtop 20,
      rbottom 21,
      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,
        45
      },
      conformers {
        {
          x {
            { 95923, 10, -4 },
            { 45981, 10, -4 },
            { 71962, 10, -4 },
            { 81097, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 87788, 10, -4 },
            { 82788, 10, -4 },
            { 63301, 10, -4 },
            { 73007, 10, -4 },
            { 45981, 10, -4 },
            { 97734, 10, -4 },
            { 45981, 10, -4 },
            { 86856, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 101801, 10, -4 },
            { 103611, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 111746, 10, -4 },
            { 113557, 10, -4 },
            { 117624, 10, -4 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 82386, 10, -4 },
            { 68399, 10, -4 },
            { 54641, 10, -4 },
            { 81192, 10, -4 },
            { 89377, 10, -4 },
            { 9252, 10, -3 },
            { 54641, 10, -4 },
            { 10109, 10, -3 },
            { 4042, 10, -3 },
            { 31951, 10, -4 },
            { 3422, 10, -3 },
            { 2866, 10, -3 },
            { 114268, 10, -4 },
            { 117201, 10, -4 },
            { 12379, 10, -3 },
            { 2866, 10, -3 },
            { 14631, 10, -4 },
            { 14631, 10, -4 }
          },
          y {
            { 15487, 10, -4 },
            { -1442, 10, -3 },
            { 58, 10, -3 },
            { 4647, 10, -4 },
            { 58, 10, -3 },
            { 1558, 10, -3 },
            { -2784, 10, -4 },
            { -11444, 10, -4 },
            { 558, 10, -3 },
            { -9365, 10, -4 },
            { 558, 10, -3 },
            { -1739, 10, -4 },
            { 1558, 10, -3 },
            { -2058, 10, -3 },
            { 58, 10, -3 },
            { 2058, 10, -3 },
            { 7397, 10, -4 },
            { -9829, 10, -4 },
            { 2058, 10, -3 },
            { -942, 10, -3 },
            { 558, 10, -3 },
            { 8442, 10, -4 },
            { -8784, 10, -4 },
            { 352, 10, -4 },
            { -1442, 10, -3 },
            { 58, 10, -3 },
            { -942, 10, -3 },
            { 10712, 10, -4 },
            { -13514, 10, -4 },
            { -562, 10, -3 },
            { -23102, 10, -4 },
            { -26244, 10, -4 },
            { -18058, 10, -4 },
            { 2678, 10, -3 },
            { -15493, 10, -4 },
            { 25949, 10, -4 },
            { 2368, 10, -3 },
            { 1521, 10, -3 },
            { 1178, 10, -3 },
            { 14106, 10, -4 },
            { -138, 10, -2 },
            { 1, 10, -1 },
            { -2062, 10, -3 },
            { 368, 10, -3 },
            { -1252, 10, -3 }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 103, 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 4
    },
    {
      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 2
    },
    {
      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 '00000371E07BB000000000000000000000000000000100000000204080
000000000000000000001E00180000000C0CC18004030002E20000A802A4566400800001200000
1D28010800488800000009000400001880020881C2000000000000000000000000000000000000
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 "(6Z)-6-[5-methyl-2-[(5Z)-4-methyl-5-(6-oxocyclohexa-2,4-dien
-1-ylidene)-1H-pyrazol-2-yl]-1H-pyrimidin-6-ylidene]cyclohexa-2,4-dien-1-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 "(6Z)-6-[5-methyl-2-[(5Z)-4-methyl-5-(6-oxo-1-cyclohexa-2,4-d
ienylidene)-1H-pyrazol-2-yl]-1H-pyrimidin-6-ylidene]-1-cyclohexa-2,4-dienone"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(6Z)-6-[5-methyl-2-[(5Z)-4-methyl-5-(6-oxocyclohexa-2,4-dien
-1-ylidene)-1H-pyrazol-2-yl]-1H-pyrimidin-6-ylidene]cyclohexa-2,4-dien-1-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(6Z)-6-[5-methyl-2-[(5Z)-4-methyl-5-(6-oxidanylidenecyclohex
a-2,4-dien-1-ylidene)-1H-pyrazol-2-yl]-1H-pyrimidin-6-ylidene]cyclohexa-2,4-di
en-1-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "(6Z)-6-[2-[(3Z)-3-(6-ketocyclohexa-2,4-dien-1-ylidene)-4-met
hyl-3-pyrazolin-1-yl]-5-methyl-1H-pyrimidin-6-ylidene]cyclohexa-2,4-dien-1-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/C21H18N4O2/c1-13-11-22-21(23-19(13)15-7-3-5-9-17(15
)26)25-12-14(2)20(24-25)16-8-4-6-10-18(16)27/h3-12,24H,1-2H3,(H,22,23)/b19-15-
,20-16-"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "QVGDIHFQEAGLKQ-IKBKFCNISA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 2, 10, 0 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 358142976, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C21H18N4O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 35839322, 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=CN=C(NC1=C2C=CC=CC2=O)N3C=C(C(=C4C=CC=CC4=O)N3)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC\1=CN=C(N/C1=C\2/C=CC=CC2=O)N3C=C(/C(=C/4\C=CC=CC4=O)/N3)C"
    },
    {
      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 { 738, 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 { 358142976, 10, -6 }
    }
  },
  count {
    heavy-atom 27,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 2,
    bond-chiral-def 2,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 24
  }
}