PC-Compounds ::= {
  {
    id {
      id cid 6992099
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        7,
        7,
        5,
        14,
        15,
        16,
        5,
        6,
        8,
        9,
        10,
        11,
        7,
        12,
        13
      },
      order {
        single,
        double,
        single,
        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 {
              { 2694, 10, -3 },
              { 16736, 10, -4 },
              { -33374, 10, -4 },
              { -8936, 10, -4 },
              { -21819, 10, -4 },
              { 3445, 10, -4 },
              { 17008, 10, -4 },
              { -8841, 10, -4 },
              { -857, 10, -3 },
              { -22438, 10, -4 },
              { -23039, 10, -4 },
              { 331, 10, -3 },
              { 3057, 10, -4 },
              { -3364, 10, -3 },
              { -33086, 10, -4 },
              { -42264, 10, -4 }
            },
            y {
              { -7249, 10, -4 },
              { 13168, 10, -4 },
              { 3499, 10, -4 },
              { 2356, 10, -4 },
              { -5771, 10, -4 },
              { -6557, 10, -4 },
              { 554, 10, -4 },
              { 9004, 10, -4 },
              { 8826, 10, -4 },
              { -12314, 10, -4 },
              { -11672, 10, -4 },
              { -12664, 10, -4 },
              { -13474, 10, -4 },
              { 989, 10, -3 },
              { 9247, 10, -4 },
              { -1674, 10, -4 }
            },
            z {
              { 621, 10, -4 },
              { -113, 10, -4 },
              { 576, 10, -4 },
              { -321, 10, -4 },
              { -174, 10, -4 },
              { -57, 10, -3 },
              { -19, 10, -4 },
              { -9051, 10, -4 },
              { 8537, 10, -4 },
              { 857, 10, -3 },
              { -9303, 10, -4 },
              { -9685, 10, -4 },
              { 7942, 10, -4 },
              { -7482, 10, -4 },
              { 9103, 10, -4 },
              { 673, 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 "006AB0E300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 47764, 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 { 25426, 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 {
                  "12932764 1 17313093164253254299",
                  "14325111 11 18410856598605816047",
                  "14390081 3 18341611551106559625",
                  "20096714 4 18339923834975055068",
                  "21040471 1 18195245739916549846",
                  "29004967 10 18411420596515478922",
                  "5460574 1 9295290538609015823"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12734, 10, -2 },
                  { 448, 10, -2 },
                  { 98, 10, -2 },
                  { 58, 10, -2 },
                  { 198, 10, -2 },
                  { 15, 10, -2 },
                  { 0, 10, 0 },
                  { 7, 10, -2 },
                  { -12, 10, -2 },
                  { -36, 10, -2 },
                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { -1, 10, -2 },
                  { -3, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 22855, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 822, 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 "2010.05.05"
            },
            value ivec {
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              12,
              11,
              2,
              4,
              13,
              6,
              9,
              8,
              7,
              10,
              3,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.9",
          "14 0.45",
          "15 0.45",
          "16 0.45",
          "2 -0.9",
          "3 -0.85",
          "5 0.5",
          "6 -0.11",
          "7 0.91"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "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
    }
  }
}