PC-Compounds ::= {
  {
    id {
      id cid 1005
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
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      },
      element {
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        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        2,
        3,
        4,
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        6,
        7,
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        10,
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      },
      order {
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        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 17849, 10, -4 },
              { 2514, 10, -4 },
              { 25755, 10, -4 },
              { 20273, 10, -4 },
              { 22082, 10, -4 },
              { -21395, 10, -4 },
              { -31754, 10, -4 },
              { -7946, 10, -4 },
              { -21529, 10, -4 },
              { -5849, 10, -4 },
              { 3898, 10, -4 },
              { -14236, 10, -4 },
              { 26744, 10, -4 },
              { 1768, 10, -3 },
              { -3045, 10, -3 }
            },
            y {
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              { -5324, 10, -4 },
              { -14796, 10, -4 },
              { 5617, 10, -4 },
              { 8099, 10, -4 },
              { -1573, 10, -3 },
              { 4469, 10, -4 },
              { 3683, 10, -4 },
              { -2223, 10, -4 },
              { 1691, 10, -3 },
              { 2158, 10, -3 },
              { 23802, 10, -4 },
              { -20163, 10, -4 },
              { 14887, 10, -4 },
              { -19503, 10, -4 }
            },
            z {
              { -813, 10, -4 },
              { -688, 10, -4 },
              { 16, 10, -4 },
              { 13883, 10, -4 },
              { -12207, 10, -4 },
              { -632, 10, -4 },
              { 345, 10, -4 },
              { -134, 10, -4 },
              { -105, 10, -4 },
              { 335, 10, -4 },
              { 204, 10, -4 },
              { 777, 10, -4 },
              { -8135, 10, -4 },
              { 15734, 10, -4 },
              { -609, 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 "000003ED00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { -142715, 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 { 35619, 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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                  "3248919 1 18186795919995297891",
                  "5084963 1 18336548192464760208"
                }
              },
              {
                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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                  { 144, 10, -2 },
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                  { -7, 10, -2 }
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              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 32509, 10, -2 }
              },
              {
                urn {
                  label "Shape",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1094, 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"
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            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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          "10 -0.3",
          "11 0.15",
          "12 0.15",
          "13 0.5",
          "14 0.5",
          "15 0.5",
          "2 -0.35",
          "3 -0.77",
          "4 -0.77",
          "5 -0.7",
          "6 -0.65",
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          "9 0.71"
        }
      },
      {
        urn {
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          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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 6 7 9 anion",
          "4 1 3 4 5 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}