PC-Compounds ::= {
  {
    id {
      id cid 439235
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8
      },
      aid2 {
        7,
        15,
        7,
        8,
        5,
        12,
        13,
        6,
        7,
        9,
        8,
        10,
        11,
        14
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 7,
        below 9,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 6472, 10, -4 },
              { 15979, 10, -4 },
              { -26437, 10, -4 },
              { 15727, 10, -4 },
              { 5534, 10, -4 },
              { -8063, 10, -4 },
              { 10025, 10, -4 },
              { -19236, 10, -4 },
              { 5194, 10, -4 },
              { -7621, 10, -4 },
              { -11007, 10, -4 },
              { 16407, 10, -4 },
              { 24865, 10, -4 },
              { -20849, 10, -4 },
              { 9291, 10, -4 }
            },
            y {
              { 16306, 10, -4 },
              { 8817, 10, -4 },
              { 4736, 10, -4 },
              { -16741, 10, -4 },
              { -7241, 10, -4 },
              { -10838, 10, -4 },
              { 65, 10, -2 },
              { -1539, 10, -4 },
              { -7375, 10, -4 },
              { -1068, 10, -3 },
              { -20951, 10, -4 },
              { -16549, 10, -4 },
              { -14025, 10, -4 },
              { -845, 10, -4 },
              { 25167, 10, -4 }
            },
            z {
              { -8719, 10, -4 },
              { 10437, 10, -4 },
              { 479, 10, -3 },
              { -168, 10, -4 },
              { -4734, 10, -4 },
              { 1296, 10, -4 },
              { -8, 10, -4 },
              { -2894, 10, -4 },
              { -15682, 10, -4 },
              { 12261, 10, -4 },
              { -1749, 10, -4 },
              { 1, 10, 0 },
              { -377, 10, -3 },
              { -13795, 10, -4 },
              { -5592, 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 "0006B3C300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 63511, 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 { 30505, 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 {
                  "137420 1 14039770211293805334",
                  "20096714 4 18340773740262442231",
                  "21040471 1 18269558419159707663",
                  "23552449 1 16322036603094808588",
                  "24536 1 18262235654786861071",
                  "29004967 10 18115031809514979770",
                  "5084963 1 17840604899885732006"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14205, 10, -2 },
                  { 269, 10, -2 },
                  { 156, 10, -2 },
                  { 83, 10, -2 },
                  { 174, 10, -2 },
                  { 14, 10, -2 },
                  { 3, 10, -2 },
                  { -31, 10, -2 },
                  { 47, 10, -2 },
                  { -7, 10, -1 },
                  { -15, 10, -2 },
                  { -16, 10, -2 },
                  { -2, 10, -1 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 265435, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 879, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              10,
              11,
              7,
              3,
              2,
              6,
              9,
              8,
              4,
              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 {
          "12",
          "1 -0.65",
          "12 0.36",
          "13 0.36",
          "14 0.06",
          "15 0.5",
          "2 -0.57",
          "3 -0.57",
          "4 -0.99",
          "5 0.33",
          "6 0.06",
          "7 0.66",
          "8 0.45"
        }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 1 2 7 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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 2
    }
  }
}