PC-Compound ::= {
  id {
    id cid 2022
  },
  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 {
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      10,
      11,
      12,
      15,
      15,
      15,
      16,
      16
    },
    aid2 {
      10,
      15,
      13,
      16,
      27,
      9,
      10,
      12,
      9,
      14,
      20,
      11,
      12,
      13,
      14,
      14,
      25,
      26,
      11,
      17,
      18,
      13,
      19,
      16,
      21,
      22,
      23,
      24
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      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 {
            { 73704, 10, -4 },
            { 4269, 10, -3 },
            { 89702, 10, -4 },
            { 60812, 10, -4 },
            { 4269, 10, -3 },
            { 60812, 10, -4 },
            { 3403, 10, -3 },
            { 25369, 10, -4 },
            { 5135, 10, -3 },
            { 63919, 10, -4 },
            { 5135, 10, -3 },
            { 66648, 10, -4 },
            { 4269, 10, -3 },
            { 3403, 10, -3 },
            { 76811, 10, -4 },
            { 86596, 10, -4 },
            { 63713, 10, -4 },
            { 57781, 10, -4 },
            { 72848, 10, -4 },
            { 4269, 10, -3 },
            { 76605, 10, -4 },
            { 70672, 10, -4 },
            { 86801, 10, -4 },
            { 92734, 10, -4 },
            { 2, 10, 0 },
            { 25369, 10, -4 },
            { 95769, 10, -4 }
          },
          y {
            { 8632, 10, -4 },
            { -30983, 10, -4 },
            { 29704, 10, -4 },
            { -2936, 10, -4 },
            { -983, 10, -4 },
            { -1903, 10, -3 },
            { -15983, 10, -4 },
            { -983, 10, -4 },
            { -5983, 10, -4 },
            { 657, 10, -3 },
            { -15983, 10, -4 },
            { -10983, 10, -4 },
            { -20983, 10, -4 },
            { -5983, 10, -4 },
            { 18137, 10, -4 },
            { 20199, 10, -4 },
            { 12766, 10, -4 },
            { 7443, 10, -4 },
            { -10983, 10, -4 },
            { 5217, 10, -4 },
            { 24334, 10, -4 },
            { 1901, 10, -3 },
            { 14003, 10, -4 },
            { 19326, 10, -4 },
            { -4083, 10, -4 },
            { 5217, 10, -4 },
            { 30983, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              4,
              4,
              5,
              5,
              6,
              6,
              7,
              7,
              9,
              11
            },
            aid2 {
              9,
              12,
              9,
              14,
              11,
              12,
              13,
              14,
              11,
              13
            }
          }
        }
      }
    }
  },
  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 "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 308, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value ival 4
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value binary '00000371C073B000000000000000000000000000000160000000200000
000000000040018000001E00100800000808A1960605B017CC1600A8010771740080802D1710A0
015001A854408158084048201C0080080002430060000000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-azanyl-9-(2-hydroxyethyloxymethyl)-3H-purin-6-one"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "2-amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-
14/h3,14H,1-2,4H2,(H3,9,11,12,15)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.05.21"
      },
      value sval "MKUXAQIIEYXACX-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.05.21"
      },
      value fval { -16, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 225086189, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value sval "C8H11N5O3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 22520464, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=NC2=C(N1COCCO)NC(=NC2=O)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value sval "C1=NC2=C(N1COCCO)NC(=NC2=O)N"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.402",
        software "Cactvs",
        source "xemistry.com",
        release "2012.05.21"
      },
      value fval { 115, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 225086189, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    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 9
  }
}