PC-Compounds ::= {
  {
    id {
      id cid 444266
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6
      },
      aid2 {
        7,
        11,
        8,
        12,
        7,
        8,
        6,
        7,
        9,
        8,
        10
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 7,
        lbottom 9,
        right 6,
        rtop 8,
        rbottom 10,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { 18166, 10, -4 },
              { -27358, 10, -4 },
              { 18573, 10, -4 },
              { -7986, 10, -4 },
              { 5582, 10, -4 },
              { -7761, 10, -4 },
              { 14679, 10, -4 },
              { -13895, 10, -4 },
              { 1029, 10, -3 },
              { -14105, 10, -4 },
              { 24203, 10, -4 },
              { -31938, 10, -4 }
            },
            y {
              { -3326, 10, -4 },
              { -859, 10, -4 },
              { -4747, 10, -4 },
              { -12906, 10, -4 },
              { 12264, 10, -4 },
              { 11186, 10, -4 },
              { 629, 10, -4 },
              { -2241, 10, -4 },
              { 22034, 10, -4 },
              { 19971, 10, -4 },
              { -11057, 10, -4 },
              { -9532, 10, -4 }
            },
            z {
              { 11897, 10, -4 },
              { 215, 10, -4 },
              { -10807, 10, -4 },
              { 77, 10, -4 },
              { -555, 10, -4 },
              { -301, 10, -4 },
              { -541, 10, -4 },
              { 14, 10, -4 },
              { -772, 10, -4 },
              { -315, 10, -4 },
              { 11745, 10, -4 },
              { 425, 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 "0006C76A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 216059, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30562, 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 {
                  "15310529 11 16732984227878607141",
                  "16714656 1 18337966609556250829",
                  "18185500 45 18113610196867496930",
                  "21040471 1 17761491387503154469",
                  "23552423 10 17970918751769438766",
                  "23552449 11 18339912835437475969",
                  "24536 1 18131070480071097445",
                  "29004967 10 17489586761958692512"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 14116, 10, -2 },
                  { 284, 10, -2 },
                  { 118, 10, -2 },
                  { 84, 10, -2 },
                  { 84, 10, -2 },
                  { 17, 10, -2 },
                  { -4, 10, -2 },
                  { -5, 10, -1 },
                  { -2, 10, -2 },
                  { 1, 10, -1 },
                  { 2, 10, -2 },
                  { -49, 10, -2 },
                  { -1, 10, -1 },
                  { 2, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 275497, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 841, 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,
              4,
              2,
              3
            }
          }
        }
      }
    },
    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",
          "10 0.15",
          "11 0.5",
          "12 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.14",
          "6 -0.14",
          "7 0.71",
          "8 0.71",
          "9 0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 1 3 7 anion",
          "3 2 4 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}