PC-Compounds ::= {
  {
    id {
      id cid 222285
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8
      },
      aid2 {
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        15,
        6,
        16,
        7,
        17,
        8,
        18,
        6,
        7,
        9,
        8,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 7,
        bottom 6,
        below 9,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 5,
        bottom 8,
        below 10,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
              { 94, 10, -2 },
              { -14427, 10, -4 },
              { 29552, 10, -4 },
              { -27196, 10, -4 },
              { 7569, 10, -4 },
              { -7316, 10, -4 },
              { 15975, 10, -4 },
              { -13557, 10, -4 },
              { 11378, 10, -4 },
              { -8575, 10, -4 },
              { 13007, 10, -4 },
              { 15472, 10, -4 },
              { -8652, 10, -4 },
              { -13497, 10, -4 },
              { 3845, 10, -4 },
              { -23796, 10, -4 },
              { 29804, 10, -4 },
              { -27347, 10, -4 }
            },
            y {
              { -9642, 10, -4 },
              { -14335, 10, -4 },
              { 4937, 10, -4 },
              { 9795, 10, -4 },
              { -4595, 10, -4 },
              { -1953, 10, -4 },
              { 8091, 10, -4 },
              { 7703, 10, -4 },
              { -12331, 10, -4 },
              { 1899, 10, -4 },
              { 15822, 10, -4 },
              { 12206, 10, -4 },
              { 17461, 10, -4 },
              { 3529, 10, -4 },
              { -17578, 10, -4 },
              { -12397, 10, -4 },
              { 122, 10, -3 },
              { 13774, 10, -4 }
            },
            z {
              { -10741, 10, -4 },
              { 4619, 10, -4 },
              { 834, 10, -4 },
              { -1324, 10, -4 },
              { 2498, 10, -4 },
              { 5195, 10, -4 },
              { 3772, 10, -4 },
              { -4853, 10, -4 },
              { 9267, 10, -4 },
              { 15383, 10, -4 },
              { -3363, 10, -4 },
              { 13894, 10, -4 },
              { -5, 10, -1 },
              { -14968, 10, -4 },
              { -11607, 10, -4 },
              { 6368, 10, -4 },
              { -815, 10, -3 },
              { 7548, 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 "0003644D00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 145103, 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 { 40621, 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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                  "20096714 4 18262231127769998873",
                  "21040471 1 18114185172840019169",
                  "23235685 24 18412537691475880433",
                  "23552449 1 18263643029501674289",
                  "24536 1 17917156008925608626",
                  "29004967 10 17775014500214369530",
                  "5084963 1 18197221553763927032"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 336, 10, -2 },
                  { 122, 10, -2 },
                  { 81, 10, -2 },
                  { 52, 10, -2 },
                  { 19, 10, -2 },
                  { 11, 10, -2 },
                  { -118, 10, -2 },
                  { -1, 10, -2 },
                  { -39, 10, -2 },
                  { 1, 10, -2 },
                  { 6, 10, -2 },
                  { 12, 10, -2 },
                  { 36, 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 { 256459, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 902, 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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              6,
              3,
              18,
              5,
              10,
              1,
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              15,
              4,
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              16,
              11,
              7,
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            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 -0.68",
          "15 0.4",
          "16 0.4",
          "17 0.4",
          "18 0.4",
          "2 -0.68",
          "3 -0.68",
          "4 -0.68",
          "5 0.28",
          "6 0.28",
          "7 0.28",
          "8 0.28"
        }
      },
      {
        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 {
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          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}