PC-Compound ::= {
  id {
    id cid 5465858
  },
  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
    },
    element {
      o,
      o,
      n,
      n,
      n,
      n,
      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,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      14,
      15,
      15,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21
    },
    aid2 {
      10,
      11,
      17,
      7,
      8,
      9,
      13,
      16,
      33,
      14,
      16,
      16,
      38,
      39,
      11,
      22,
      23,
      10,
      24,
      25,
      12,
      26,
      27,
      30,
      31,
      28,
      29,
      13,
      14,
      15,
      32,
      17,
      18,
      19,
      20,
      34,
      21,
      35,
      21,
      36,
      37
    },
    order {
      single,
      single,
      double,
      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,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 13,
      ltop 4,
      lbottom 12,
      right 15,
      rtop 17,
      rbottom 18,
      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
      },
      conformers {
        {
          x {
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 45981, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 2, 10, 0 },
            { 2, 10, 0 },
            { 48101, 10, -4 },
            { 52087, 10, -4 },
            { 22554, 10, -4 },
            { 2654, 10, -3 },
            { 31215, 10, -4 },
            { 352, 10, -2 },
            { 52087, 10, -4 },
            { 48101, 10, -4 },
            { 2654, 10, -3 },
            { 22554, 10, -4 },
            { 54641, 10, -4 },
            { 54641, 10, -4 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 14631, 10, -4 },
            { 14631, 10, -4 },
            { 77331, 10, -4 },
            { 71962, 10, -4 }
          },
          y {
            { 325, 10, -2 },
            { -325, 10, -2 },
            { 125, 10, -2 },
            { -175, 10, -2 },
            { -25, 10, -2 },
            { -175, 10, -2 },
            { 175, 10, -2 },
            { 175, 10, -2 },
            { 25, 10, -2 },
            { 275, 10, -2 },
            { 275, 10, -2 },
            { -25, 10, -2 },
            { -125, 10, -2 },
            { 25, 10, -2 },
            { -175, 10, -2 },
            { -125, 10, -2 },
            { -275, 10, -2 },
            { -125, 10, -2 },
            { -325, 10, -2 },
            { -175, 10, -2 },
            { -275, 10, -2 },
            { 11674, 10, -4 },
            { 18577, 10, -4 },
            { 18577, 10, -4 },
            { 11674, 10, -4 },
            { 3577, 10, -4 },
            { -3326, 10, -4 },
            { 26423, 10, -4 },
            { 33326, 10, -4 },
            { 33326, 10, -4 },
            { 26423, 10, -4 },
            { 87, 10, -2 },
            { -237, 10, -2 },
            { -63, 10, -2 },
            { -387, 10, -2 },
            { -144, 10, -2 },
            { -306, 10, -2 },
            { -144, 10, -2 },
            { -237, 10, -2 }
          }
        }
      }
    }
  },
  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 "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 593, 10, 0 }
    },
    {
      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 2
    },
    {
      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 '00000371E073B0000000000000000000000000000000000000002C4080
000000000000000000001E00100000000C0CE18006010003C00400A802A4566400800001200000
0908010800488A00000049000700000080029881C2000000000000000000000000000000000000
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-[2-amino-5-(morpholinomethyl)-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-[2-amino-5-(4-morpholinylmethyl)-1H-pyrimidin-6-ylide
ne]-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-[2-amino-5-(morpholin-4-ylmethyl)-1H-pyrimidin-6-ylid
ene]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-[2-azanyl-5-(morpholin-4-ylmethyl)-1H-pyrimidin-6-yli
dene]cyclohexa-2,4-dien-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-amino-5-(morpholinomethyl)-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/C15H18N4O2/c16-15-17-9-11(10-19-5-7-21-8-6-19)14(18
-15)12-3-1-2-4-13(12)20/h1-4,9H,5-8,10H2,(H3,16,17,18)/b14-12-"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "RDKHLWHIOUFKFB-OWBHPGMISA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { -8, 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 { 286142976, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C15H18N4O2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 28632902, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1COCCN1CC2=CN=C(NC2=C3C=CC=CC3=O)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1COCCN1CC\2=CN=C(N/C2=C\3/C=CC=CC3=O)N"
    },
    {
      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 { 8, 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 { 286142976, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    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 15
  }
}