PC-Compounds ::= {
  {
    id {
      id cid 125468
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
        7,
        15,
        7,
        4,
        5,
        7,
        6,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop 5,
        lbottom 7,
        right 4,
        rtop 6,
        rbottom 8,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 2055, 10, -3 },
              { 14255, 10, -4 },
              { -2464, 10, -4 },
              { -12444, 10, -4 },
              { -4102, 10, -4 },
              { -27157, 10, -4 },
              { 11362, 10, -4 },
              { -10072, 10, -4 },
              { 42, 10, -4 },
              { 1121, 10, -4 },
              { -14501, 10, -4 },
              { -3167, 10, -3 },
              { -29741, 10, -4 },
              { -31757, 10, -4 },
              { 29724, 10, -4 }
            },
            y {
              { -7088, 10, -4 },
              { 14726, 10, -4 },
              { -2737, 10, -4 },
              { 6294, 10, -4 },
              { -17648, 10, -4 },
              { 3593, 10, -4 },
              { 286, 10, -3 },
              { 16921, 10, -4 },
              { -22009, 10, -4 },
              { -21983, 10, -4 },
              { -20892, 10, -4 },
              { 7235, 10, -4 },
              { -6946, 10, -4 },
              { 8989, 10, -4 },
              { -3614, 10, -4 }
            },
            z {
              { 134, 10, -4 },
              { -79, 10, -4 },
              { 21, 10, -4 },
              { -55, 10, -4 },
              { -122, 10, -4 },
              { 101, 10, -4 },
              { 0, 10, 0 },
              { -118, 10, -4 },
              { 903, 10, -3 },
              { -8721, 10, -4 },
              { -836, 10, -4 },
              { -9181, 10, -4 },
              { 1225, 10, -4 },
              { 8444, 10, -4 },
              { 141, 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 "0001EA1C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 92308, 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 { 2543, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "20096714 4 18410292527381100369",
                  "21040471 1 18338797921956574145",
                  "24536 1 18194666284287726484",
                  "29004967 10 18265055725833746747",
                  "5084963 1 18201435852899855297",
                  "5460574 1 9295280647125240329"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 13232, 10, -2 },
                  { 289, 10, -2 },
                  { 147, 10, -2 },
                  { 59, 10, -2 },
                  { 105, 10, -2 },
                  { 42, 10, -2 },
                  { 0, 10, 0 },
                  { -59, 10, -2 },
                  { 1, 10, -2 },
                  { -26, 10, -2 },
                  { -1, 10, -2 },
                  { 5, 10, -2 },
                  { 1, 10, -2 },
                  { -1, 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 { 246577, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 833, 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,
              2
            }
          }
        }
      }
    },
    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 -0.65",
          "15 0.5",
          "2 -0.57",
          "3 -0.12",
          "4 -0.29",
          "5 0.14",
          "6 0.14",
          "7 0.71",
          "8 0.15"
        }
      },
      {
        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 { 1, 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 5 hydrophobe",
          "1 6 hydrophobe",
          "3 1 2 7 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}