PC-Compounds ::= {
  {
    id {
      id cid 6923912
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10
      },
      aid2 {
        5,
        7,
        9,
        9,
        5,
        6,
        12,
        13,
        8,
        11,
        7,
        9,
        14,
        15,
        16,
        10,
        17,
        18,
        19,
        20,
        21
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 8,
        bottom 4,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 9,
        bottom 7,
        below 14,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
            x {
              { 9762, 10, -4 },
              { -30757, 10, -4 },
              { -20233, 10, -4 },
              { 4015, 10, -4 },
              { 15654, 10, -4 },
              { -8705, 10, -4 },
              { -7527, 10, -4 },
              { 27416, 10, -4 },
              { -21118, 10, -4 },
              { 31493, 10, -4 },
              { 17866, 10, -4 },
              { 3844, 10, -4 },
              { 4749, 10, -4 },
              { -9179, 10, -4 },
              { -14123, 10, -4 },
              { -9613, 10, -4 },
              { 25132, 10, -4 },
              { 36002, 10, -4 },
              { 23806, 10, -4 },
              { 33503, 10, -4 },
              { 40636, 10, -4 }
            },
            y {
              { -203, 10, -2 },
              { -2472, 10, -4 },
              { 17675, 10, -4 },
              { 5316, 10, -4 },
              { -3744, 10, -4 },
              { -197, 10, -3 },
              { -15304, 10, -4 },
              { 694, 10, -4 },
              { 5084, 10, -4 },
              { 1502, 10, -3 },
              { -3333, 10, -4 },
              { 8301, 10, -4 },
              { 13891, 10, -4 },
              { -3126, 10, -4 },
              { -22897, 10, -4 },
              { -14579, 10, -4 },
              { -73, 10, -4 },
              { -5864, 10, -4 },
              { 222, 10, -2 },
              { 16357, 10, -4 },
              { 17542, 10, -4 }
            },
            z {
              { -113, 10, -4 },
              { -3052, 10, -4 },
              { -443, 10, -4 },
              { 1861, 10, -4 },
              { 4288, 10, -4 },
              { 495, 10, -3 },
              { -2194, 10, -4 },
              { -4182, 10, -4 },
              { 0, 10, 0 },
              { -1116, 10, -4 },
              { 15007, 10, -4 },
              { -7992, 10, -4 },
              { 7506, 10, -4 },
              { 15848, 10, -4 },
              { 212, 10, -3 },
              { -12927, 10, -4 },
              { -1489, 10, -3 },
              { -2277, 10, -4 },
              { -4131, 10, -4 },
              { 9563, 10, -4 },
              { -6589, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0069A68800000001"
              },
              {
                urn {
                  label "Energy",
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 145115, 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 { 35574, 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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                  "21293036 1 18201720699188425463",
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                  "5084963 1 18131069303234260226",
                  "6333449 129 18196934585466009248"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 191, 10, -2 },
                  { 68, 10, -2 },
                  { 51, 10, -2 },
                  { 39, 10, -2 },
                  { -2, 10, -2 },
                  { -216, 10, -2 },
                  { 56, 10, -2 },
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 364976, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1208, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
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              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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            }
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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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          "12 0.45",
          "13 0.45",
          "2 -0.9",
          "3 -0.9",
          "4 -0.91",
          "5 0.73",
          "6 0.4",
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          "9 0.91"
        }
      },
      {
        urn {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
        },
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          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 9 anion",
          "5 1 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}