PC-Compounds ::= {
  {
    id {
      id cid 6775
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
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        cl,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c
      }
    },
    bonds {
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        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
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      },
      aid2 {
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        10,
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        12,
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      },
      order {
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        single,
        double,
        double,
        triple,
        triple,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 31876, 10, -4 },
              { 31875, 10, -4 },
              { 4641, 10, -4 },
              { 464, 10, -3 },
              { -30179, 10, -4 },
              { -30177, 10, -4 },
              { -8104, 10, -4 },
              { -8105, 10, -4 },
              { 4683, 10, -4 },
              { 4682, 10, -4 },
              { 17374, 10, -4 },
              { 17373, 10, -4 },
              { -20289, 10, -4 },
              { -2029, 10, -3 }
            },
            y {
              { -1613, 10, -3 },
              { 16131, 10, -4 },
              { -26664, 10, -4 },
              { 26665, 10, -4 },
              { -20256, 10, -4 },
              { 20258, 10, -4 },
              { -6718, 10, -4 },
              { 6716, 10, -4 },
              { -14375, 10, -4 },
              { 14376, 10, -4 },
              { -6684, 10, -4 },
              { 6684, 10, -4 },
              { -14193, 10, -4 },
              { 14191, 10, -4 }
            },
            z {
              { -8, 10, -4 },
              { 3, 10, -4 },
              { -3, 10, -4 },
              { 4, 10, -4 },
              { 7, 10, -4 },
              { -8, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { 0, 10, 0 },
              { 4, 10, -4 },
              { 3, 10, -4 },
              { 1, 10, -4 },
              { 4, 10, -4 },
              { -4, 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 "00001A7700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 25221, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 25374, 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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                  "2334 1 18410855494746363012",
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                  "23526114 1 18410857663725953092",
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                  "241688 4 18410293579853745098",
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                  "53812653 8 18192155021299934572",
                  "54173680 148 18338237046493767691"
                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 23, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
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                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 557991, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  software "OEShape",
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                  release "2012.11.26"
                },
                value fval { 1551, 10, -1 }
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            }
          }
        },
        data {
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            urn {
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            },
            value fval { 4, 10, -1 }
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          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            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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          "11 0.15",
          "12 0.15",
          "13 0.49",
          "14 0.49",
          "2 -0.14",
          "3 -0.57",
          "4 -0.57",
          "5 -0.56",
          "6 -0.56",
          "7 0.08",
          "8 0.08",
          "9 0.54"
        }
      },
      {
        urn {
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          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 0, 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 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}