PC-Compounds ::= {
  {
    id {
      id cid 58695828
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 8,
          value 2
        },
        {
          aid 9,
          value 2
        },
        {
          aid 10,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5
      },
      aid2 {
        6,
        12,
        6,
        4,
        5,
        7,
        8,
        9,
        10,
        6,
        11
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop 4,
        lbottom 7,
        right 5,
        rtop 11,
        rbottom 6,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { 20045, 10, -4 },
              { 13675, 10, -4 },
              { -13803, 10, -4 },
              { -27808, 10, -4 },
              { -3005, 10, -4 },
              { 10895, 10, -4 },
              { -12644, 10, -4 },
              { -33111, 10, -4 },
              { -28182, 10, -4 },
              { -33115, 10, -4 },
              { -4222, 10, -4 },
              { 29228, 10, -4 }
            },
            y {
              { 9556, 10, -4 },
              { -12284, 10, -4 },
              { -3346, 10, -4 },
              { 1864, 10, -4 },
              { 4589, 10, -4 },
              { -379, 10, -4 },
              { -1415, 10, -3 },
              { -173, 10, -3 },
              { 12804, 10, -4 },
              { -1728, 10, -4 },
              { 15386, 10, -4 },
              { 6106, 10, -4 }
            },
            z {
              { 1, 10, -4 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 2, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { 8873, 10, -4 },
              { 3, 10, -4 },
              { -8868, 10, -4 },
              { -1, 10, -4 },
              { 3, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "037FA09400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.02.08"
                },
                value fval { 63887, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value fval { 20354, 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 9294992570794332227",
                  "14390081 3 18273212040686103465",
                  "20096714 4 18342176721262595816",
                  "21040471 1 18338516464238827974",
                  "23552449 11 18188196603198550010",
                  "24536 1 18337659845922890497",
                  "29004967 10 18187089463793141745",
                  "5460574 1 9223236247569691585"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.02.08"
                },
                value fvec {
                  { 11174, 10, -2 },
                  { 334, 10, -2 },
                  { 97, 10, -2 },
                  { 58, 10, -2 },
                  { 153, 10, -2 },
                  { 11, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 10, -1 },
                  { 0, 10, 0 },
                  { -47, 10, -2 },
                  { 0, 10, 0 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value fval { 203584, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.02.08"
                },
                value fval { 714, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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",
          "11 0.15",
          "12 0.5",
          "2 -0.57",
          "3 -0.29",
          "4 0.14",
          "5 -0.14",
          "6 0.71",
          "7 0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.02.08"
        },
        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 {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 hydrophobe",
          "3 1 2 6 anion"
        }
      }
    },
    count {
      heavy-atom 6,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 3,
      covalent-unit 1,
      tautomers 1
    }
  }
}