PC-Compounds ::= {
  {
    id {
      id cid 15575
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
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        5,
        4,
        4,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -108, 10, -4 },
              { 12373, 10, -4 },
              { 21668, 10, -4 },
              { 12463, 10, -4 },
              { -11189, 10, -4 },
              { -11163, 10, -4 },
              { -24044, 10, -4 },
              { -10582, 10, -4 },
              { -20345, 10, -4 },
              { -2815, 10, -4 },
              { -1054, 10, -3 },
              { -32803, 10, -4 },
              { -23739, 10, -4 },
              { -25289, 10, -4 }
            },
            y {
              { -7688, 10, -4 },
              { 8248, 10, -4 },
              { -5349, 10, -4 },
              { -1116, 10, -4 },
              { 902, 10, -4 },
              { 12212, 10, -4 },
              { -7209, 10, -4 },
              { 4984, 10, -4 },
              { 18133, 10, -4 },
              { 19171, 10, -4 },
              { 8256, 10, -4 },
              { -986, 10, -4 },
              { -15366, 10, -4 },
              { -11856, 10, -4 }
            },
            z {
              { -72, 10, -4 },
              { 8843, 10, -4 },
              { -6188, 10, -4 },
              { 842, 10, -4 },
              { 244, 10, -3 },
              { -773, 10, -3 },
              { 1865, 10, -4 },
              { 12614, 10, -4 },
              { -6935, 10, -4 },
              { -654, 10, -3 },
              { -17934, 10, -4 },
              { 3937, 10, -4 },
              { 917, 10, -3 },
              { -7979, 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 "00003CD700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 17345, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 15293, 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 {
                  "139733 1 11095895860368778355",
                  "16714656 1 18260838098124674015",
                  "20096714 4 18343577421682529721",
                  "21040471 1 17754440271195244357",
                  "24536 1 17703774912636083417",
                  "29004967 10 17417816106206749406",
                  "5460574 1 8286204933060391130"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12147, 10, -2 },
                  { 287, 10, -2 },
                  { 11, 10, -1 },
                  { 81, 10, -2 },
                  { 12, 10, -2 },
                  { 31, 10, -2 },
                  { 5, 10, -2 },
                  { -63, 10, -2 },
                  { -17, 10, -2 },
                  { -4, 10, -1 },
                  { -13, 10, -2 },
                  { 19, 10, -2 },
                  { 12, 10, -2 },
                  { 33, 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 { 218686, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 792, 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 {
              1,
              5,
              2,
              6,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 -0.27",
          "2 -0.52",
          "3 -0.52",
          "4 1.03",
          "5 0.28"
        }
      },
      {
        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 { 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 {
          "3",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 5 6 7 hydrophobe"
        }
      }
    },
    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
    }
  }
}