PC-Compounds ::= {
  {
    id {
      id cid 12303036
    },
    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 11,
        bottom 14,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 15,
        bottom 12,
        below 20,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 9,
        bottom 13,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 10,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 5,
        top 9,
        bottom 16,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 6,
        top 15,
        bottom 14,
        below 24,
        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,
          22,
          23,
          24
        },
        conformers {
          {
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              { -5118, 10, -4 },
              { 22803, 10, -4 },
              { -29142, 10, -4 },
              { -4295, 10, -3 },
              { 2575, 10, -3 },
              { 31459, 10, -4 },
              { -6723, 10, -4 },
              { -4085, 10, -4 },
              { 5115, 10, -4 },
              { 886, 10, -3 },
              { 7632, 10, -4 },
              { -21205, 10, -4 },
              { -17173, 10, -4 },
              { -27747, 10, -4 },
              { 17425, 10, -4 },
              { 19653, 10, -4 },
              { -5787, 10, -4 },
              { -2113, 10, -4 },
              { -21973, 10, -4 },
              { -17257, 10, -4 },
              { -1892, 10, -3 },
              { -29926, 10, -4 }
            },
            y {
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              { -7672, 10, -4 },
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              { -9359, 10, -4 },
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              { -9908, 10, -4 },
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              { -8396, 10, -4 },
              { 1019, 10, -3 },
              { -11492, 10, -4 },
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              { -3346, 10, -4 },
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              { -9438, 10, -4 },
              { 7119, 10, -4 },
              { -20422, 10, -4 },
              { -23743, 10, -4 },
              { -2925, 10, -4 }
            },
            z {
              { -13408, 10, -4 },
              { -1589, 10, -4 },
              { -23584, 10, -4 },
              { -22131, 10, -4 },
              { 5685, 10, -4 },
              { -577, 10, -4 },
              { 10804, 10, -4 },
              { 18098, 10, -4 },
              { 575, 10, -3 },
              { 9047, 10, -4 },
              { -3927, 10, -4 },
              { 859, 10, -4 },
              { -12104, 10, -4 },
              { 794, 10, -4 },
              { 605, 10, -3 },
              { 7299, 10, -4 },
              { 504, 10, -3 },
              { 7894, 10, -4 },
              { 15062, 10, -4 },
              { 19822, 10, -4 },
              { -10074, 10, -4 },
              { -3804, 10, -4 },
              { 1331, 10, -3 },
              { 17893, 10, -4 }
            },
            data {
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                  software "PubChem",
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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 { 856684, 10, -4 }
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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",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "22112679 90 18042134175782356089",
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                  "23557571 272 17917716794922238681",
                  "23559900 14 18410020961004757078",
                  "2748010 2 18336270131813002608",
                  "3286 77 18261100868323690443",
                  "5845 1 16878485895891043948",
                  "7364860 26 18341899575576126458"
                }
              },
              {
                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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                  { 187, 10, -2 },
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                  { 6, 10, -1 },
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              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 766947, 10, -3 }
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2261, 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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          "2 -0.29",
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      },
      {
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          release "2012.01.18"
        },
        value fval { 8, 10, -1 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          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
    }
  }
}