PC-Compounds ::= {
  {
    id {
      id cid 673
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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      },
      element {
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        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
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        6
      },
      aid2 {
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        5,
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        7,
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        9,
        10,
        11,
        12,
        13,
        14,
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      },
      order {
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16
        },
        conformers {
          {
            x {
              { -19775, 10, -4 },
              { -1615, 10, -3 },
              { 11616, 10, -4 },
              { 919, 10, -4 },
              { 11031, 10, -4 },
              { 24664, 10, -4 },
              { -12305, 10, -4 },
              { 975, 10, -4 },
              { 1816, 10, -4 },
              { 1976, 10, -4 },
              { 11576, 10, -4 },
              { 19389, 10, -4 },
              { 32661, 10, -4 },
              { 26733, 10, -4 },
              { 2523, 10, -3 },
              { -28432, 10, -4 }
            },
            y {
              { 7188, 10, -4 },
              { -7231, 10, -4 },
              { -1454, 10, -4 },
              { -4691, 10, -4 },
              { 12672, 10, -4 },
              { -468, 10, -3 },
              { -1803, 10, -4 },
              { -15325, 10, -4 },
              { 105, 10, -3 },
              { 15079, 10, -4 },
              { 193, 10, -2 },
              { 15184, 10, -4 },
              { -2736, 10, -4 },
              { 111, 10, -3 },
              { -15333, 10, -4 },
              { 8827, 10, -4 }
            },
            z {
              { -7395, 10, -4 },
              { 9785, 10, -4 },
              { 2391, 10, -4 },
              { -7043, 10, -4 },
              { 6129, 10, -4 },
              { -3373, 10, -4 },
              { -495, 10, -4 },
              { -9706, 10, -4 },
              { -16349, 10, -4 },
              { 11796, 10, -4 },
              { -2588, 10, -4 },
              { 1277, 10, -3 },
              { 386, 10, -3 },
              { -12448, 10, -4 },
              { -5875, 10, -4 },
              { -3083, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000002A100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 136954, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20355, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "16714656 1 16805605824036821135",
                  "20096714 4 17774159148876886928",
                  "21040471 1 17314213489229132893",
                  "24536 1 17604417617380142916",
                  "29004967 10 18343027674870097914",
                  "5084963 1 17632569487322770975",
                  "5460574 1 16298387937737550758"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 291, 10, -2 },
                  { 106, 10, -2 },
                  { 89, 10, -2 },
                  { 43, 10, -2 },
                  { 36, 10, -2 },
                  { 6, 10, -2 },
                  { -24, 10, -2 },
                  { -9, 10, -2 },
                  { 42, 10, -2 },
                  { -2, 10, -2 },
                  { -45, 10, -2 },
                  { -3, 10, -2 },
                  { 2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 231331, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 834, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              4,
              2,
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              3,
              5,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "16 0.5",
          "2 -0.57",
          "3 -0.81",
          "4 0.33",
          "5 0.27",
          "6 0.27",
          "7 0.66"
        }
      },
      {
        urn {
          label "Count",
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          datatype double,
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "3 1 2 7 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      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 1
    }
  }
}