PC-Compounds ::= {
  {
    id {
      id cid 12303039
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        17
      },
      aid2 {
        11,
        12,
        13,
        13,
        14,
        16,
        17,
        18,
        10,
        11,
        14,
        19,
        12,
        15,
        20,
        13,
        17,
        13,
        18,
        16,
        21,
        16,
        22,
        23,
        24,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 14,
        bottom 11,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 12,
        bottom 15,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 13,
        bottom 9,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 10,
        bottom 13,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 5,
        top 16,
        bottom 9,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 14,
        bottom 15,
        below 24,
        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,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
          {
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              { -6279, 10, -4 },
              { 21752, 10, -4 },
              { -28973, 10, -4 },
              { -42838, 10, -4 },
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              { 31671, 10, -4 },
              { -6564, 10, -4 },
              { -3921, 10, -4 },
              { 5223, 10, -4 },
              { 8982, 10, -4 },
              { 7689, 10, -4 },
              { -21071, 10, -4 },
              { -17029, 10, -4 },
              { -27588, 10, -4 },
              { 1758, 10, -3 },
              { 19815, 10, -4 },
              { -5577, 10, -4 },
              { -189, 10, -3 },
              { -22034, 10, -4 },
              { -18738, 10, -4 },
              { -17254, 10, -4 },
              { -29711, 10, -4 }
            },
            y {
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              { 3308, 10, -4 },
              { -12654, 10, -4 },
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              { -726, 10, -3 },
              { 23549, 10, -4 },
              { 20653, 10, -4 },
              { 2815, 10, -4 }
            },
            z {
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              { -1546, 10, -4 },
              { -22743, 10, -4 },
              { -2306, 10, -3 },
              { 575, 10, -3 },
              { -31, 10, -3 },
              { 10582, 10, -4 },
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              { 5765, 10, -4 },
              { 9102, 10, -4 },
              { -3989, 10, -4 },
              { 859, 10, -4 },
              { -12131, 10, -4 },
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              { 7466, 10, -4 },
              { 4917, 10, -4 },
              { 7807, 10, -4 },
              { 1505, 10, -3 },
              { 19869, 10, -4 },
              { -9954, 10, -4 },
              { 13622, 10, -4 },
              { -35, 10, -2 },
              { 18063, 10, -4 }
            },
            data {
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                },
                value sval "00BBBABF00000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 87261, 10, -3 }
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 10205, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "16945 1 18334013934010809185",
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                  "23402539 116 18053646007049201097",
                  "23419403 2 17756401808565801310",
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                  "23559900 14 18271255949444269638",
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                  "5845 1 8181999225497036423",
                  "74978 22 18410022035110467473"
                }
              },
              {
                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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              {
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                  software "PubChem",
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                  release "2012.01.18"
                },
                value fval { 767243, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2259, 10, -1 }
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        },
        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 "2010.07.16"
            },
            value ivec {
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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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      },
      {
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      {
        urn {
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          name "Pharmacophore",
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          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "7 9 10 11 12 13 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}