PC-Compound ::= {
  id {
    id cid 72521
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      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,
      1,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      11,
      11,
      12,
      12,
      14,
      14,
      15,
      16,
      17,
      17,
      18,
      18,
      19,
      20,
      20,
      20,
      21,
      21,
      21
    },
    aid2 {
      6,
      29,
      10,
      15,
      36,
      13,
      16,
      37,
      7,
      8,
      22,
      10,
      12,
      14,
      23,
      24,
      10,
      11,
      15,
      13,
      16,
      13,
      25,
      17,
      26,
      18,
      19,
      20,
      21,
      19,
      27,
      28,
      32,
      33,
      34,
      30,
      31,
      35
    },
    order {
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 1,
      top 8,
      bottom 7,
      below 22,
      parity counterclockwise,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 54641, 10, -4 },
            { 71962, 10, -4 },
            { 89446, 10, -4 },
            { 71962, 10, -4 },
            { 89446, 10, -4 },
            { 54641, 10, -4 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 80622, 10, -4 },
            { 71962, 10, -4 },
            { 80622, 10, -4 },
            { 63301, 10, -4 },
            { 71962, 10, -4 },
            { 3732, 10, -3 },
            { 89561, 10, -4 },
            { 89561, 10, -4 },
            { 2866, 10, -3 },
            { 98622, 10, -4 },
            { 98622, 10, -4 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 6001, 10, -3 },
            { 49966, 10, -4 },
            { 41996, 10, -4 },
            { 57932, 10, -4 },
            { 3732, 10, -3 },
            { 103979, 10, -4 },
            { 103979, 10, -4 },
            { 49272, 10, -4 },
            { 3486, 10, -3 },
            { 2866, 10, -3 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 2246, 10, -3 },
            { 94779, 10, -4 },
            { 94779, 10, -4 }
          },
          y {
            { -2, 10, 0 },
            { -2, 10, 0 },
            { -20346, 10, -4 },
            { 2, 10, 0 },
            { 20346, 10, -4 },
            { -1, 10, 0 },
            { -5, 10, -1 },
            { -5, 10, -1 },
            { -5, 10, -1 },
            { -1, 10, 0 },
            { 5, 10, -1 },
            { 5, 10, -1 },
            { 1, 10, 0 },
            { -1, 10, 0 },
            { -10347, 10, -4 },
            { 10347, 10, -4 },
            { -5, 10, -1 },
            { -5208, 10, -4 },
            { 5208, 10, -4 },
            { -1, 10, 0 },
            { 5, 10, -1 },
            { -131, 10, -2 },
            { -251, 10, -4 },
            { -251, 10, -4 },
            { 81, 10, -2 },
            { -162, 10, -2 },
            { -8329, 10, -4 },
            { 8329, 10, -4 },
            { -231, 10, -2 },
            { 5, 10, -1 },
            { 112, 10, -2 },
            { -4631, 10, -4 },
            { -131, 10, -2 },
            { -15369, 10, -4 },
            { 5, 10, -1 },
            { -23508, 10, -4 },
            { 23508, 10, -4 }
          },
          style {
            annotation {
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              6,
              9,
              9,
              11,
              15,
              16,
              18
            },
            aid2 {
              1,
              11,
              15,
              16,
              18,
              19,
              19
            }
          }
        }
      }
    }
  },
  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 { 501, 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 5
    },
    {
      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 3
    },
    {
      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 3
    },
    {
      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 '00000371E0783800000000000000000000000000000000000000304000
000000000000810000001A00000800000C14A098023206800002008802A0520000020000242000
0888010608C808363682151280714024E011089987CBE8F48E8100010000180000020002000030
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 "5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]naphtha
lene-1,4-dione"
    },
    {
      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 "5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthal
ene-1,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthal
ene-1,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "2-[(1S)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)na
phthalene-1,4-dione"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methyl-pent-3-enyl]-1,4-na
phthoquinone"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12
(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "nist.gov",
        release "2012.02.08"
      },
      value sval "NEZONWMXZKDMKF-JTQLQIEISA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 3, 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 { 288099774, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C16H16O5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 28829524, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)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 { 948, 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 { 288099774, 10, -6 }
    }
  },
  count {
    heavy-atom 21,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 15
  }
}