PC-Compounds ::= {
  {
    id {
      id cid 222656
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        6,
        13,
        8,
        14,
        9,
        15,
        8,
        9,
        7,
        8,
        10,
        9,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 8,
        below 10,
        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 {
              { 3369, 10, -4 },
              { 21806, 10, -4 },
              { -28551, 10, -4 },
              { 27099, 10, -4 },
              { -22695, 10, -4 },
              { 5012, 10, -4 },
              { -55, 10, -2 },
              { 19019, 10, -4 },
              { -19559, 10, -4 },
              { 3941, 10, -4 },
              { -4182, 10, -4 },
              { -4516, 10, -4 },
              { 3764, 10, -4 },
              { 30912, 10, -4 },
              { -3779, 10, -3 }
            },
            y {
              { -16123, 10, -4 },
              { 13793, 10, -4 },
              { 9762, 10, -4 },
              { -4634, 10, -4 },
              { -8782, 10, -4 },
              { -3036, 10, -4 },
              { 6076, 10, -4 },
              { 1678, 10, -4 },
              { 1265, 10, -4 },
              { -3696, 10, -4 },
              { 6347, 10, -4 },
              { 16259, 10, -4 },
              { -15542, 10, -4 },
              { 16758, 10, -4 },
              { 6863, 10, -4 }
            },
            z {
              { 1635, 10, -4 },
              { -5787, 10, -4 },
              { 5515, 10, -4 },
              { 6367, 10, -4 },
              { -6295, 10, -4 },
              { -3669, 10, -4 },
              { 2647, 10, -4 },
              { -32, 10, -3 },
              { -92, 10, -4 },
              { -14542, 10, -4 },
              { 13533, 10, -4 },
              { -1275, 10, -4 },
              { 11335, 10, -4 },
              { -366, 10, -3 },
              { 3947, 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 "000365C000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 48922, 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 { 40725, 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 {
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                  "12932764 1 16950279606969221042",
                  "14325111 11 18411419531205268876",
                  "14390081 3 17632573825471913609",
                  "21040471 1 18340770441753887126",
                  "23552423 10 18412266094939748999",
                  "29004967 10 15936407840537864444",
                  "3248919 1 18272930522669691799",
                  "5084963 1 18411691093423782160"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 15587, 10, -2 },
                  { 402, 10, -2 },
                  { 123, 10, -2 },
                  { 72, 10, -2 },
                  { 5, 10, -1 },
                  { 13, 10, -2 },
                  { -1, 10, -2 },
                  { -7, 10, -1 },
                  { 29, 10, -2 },
                  { -8, 10, -2 },
                  { -4, 10, -2 },
                  { -3, 10, -2 },
                  { -2, 10, -2 },
                  { -51, 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 { 299345, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 944, 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 "2012.02.08"
            },
            value ivec {
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              12,
              3,
              11,
              7,
              9,
              8,
              2,
              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 {
          "12",
          "1 -0.68",
          "13 0.4",
          "14 0.5",
          "15 0.5",
          "2 -0.65",
          "3 -0.65",
          "4 -0.57",
          "5 -0.57",
          "6 0.34",
          "7 0.06",
          "8 0.66",
          "9 0.66"
        }
      },
      {
        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 { 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 {
          "8",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 2 4 8 anion",
          "3 3 5 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      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 1
    }
  }
}