PC-Compounds ::= {
  {
    id {
      id cid 6809
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
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      },
      element {
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        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        8,
        8,
        9,
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        10,
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        11
      },
      aid2 {
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        6,
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        6,
        8,
        7,
        9,
        10,
        13,
        11,
        14,
        11,
        15,
        16
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    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,
          15,
          16
        },
        conformers {
          {
            x {
              { -16232, 10, -4 },
              { -16229, 10, -4 },
              { -20286, 10, -4 },
              { 1223, 10, -4 },
              { 1224, 10, -4 },
              { -12688, 10, -4 },
              { -12687, 10, -4 },
              { 12925, 10, -4 },
              { 12926, 10, -4 },
              { 24912, 10, -4 },
              { 24912, 10, -4 },
              { -30425, 10, -4 },
              { 12929, 10, -4 },
              { 1293, 10, -3 },
              { 34383, 10, -4 },
              { 34384, 10, -4 }
            },
            y {
              { -23093, 10, -4 },
              { 23094, 10, -4 },
              { 1, 10, -4 },
              { -6943, 10, -4 },
              { 6942, 10, -4 },
              { -11459, 10, -4 },
              { 1146, 10, -3 },
              { -14245, 10, -4 },
              { 14245, 10, -4 },
              { -7052, 10, -4 },
              { 7051, 10, -4 },
              { 1, 10, -4 },
              { -25081, 10, -4 },
              { 25081, 10, -4 },
              { -12384, 10, -4 },
              { 12382, 10, -4 }
            },
            z {
              { 9, 10, -4 },
              { 5, 10, -4 },
              { -3, 10, -4 },
              { -4, 10, -4 },
              { -3, 10, -4 },
              { -4, 10, -4 },
              { -2, 10, -4 },
              { -2, 10, -4 },
              { 0, 10, 0 },
              { 2, 10, -4 },
              { 3, 10, -4 },
              { 1, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { 4, 10, -4 },
              { 6, 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 "00001A9900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 298748, 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 { 25464, 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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                  "12897270 3 18338797947900399422",
                  "16945 1 18410573989583561990",
                  "18185500 45 17979635959084967302",
                  "193761 8 18410575089137387782",
                  "19973954 147 18410576205971387524",
                  "20871998 184 18201159943979454751",
                  "21040471 1 18266741285880976036",
                  "23552423 10 18188773971536388894",
                  "23559900 14 18127700336459183838",
                  "241688 4 18194683889221529601",
                  "2748010 2 18051409866185097748",
                  "5084963 1 18058724685216664827"
                }
              },
              {
                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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                  { 311, 10, -2 },
                  { 219, 10, -2 },
                  { 59, 10, -2 },
                  { 92, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -95, 10, -2 },
                  { 0, 10, 0 },
                  { 5, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 468738, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1136, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            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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          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 0.37",
          "13 0.15",
          "14 0.15",
          "15 0.15",
          "16 0.15",
          "2 -0.57",
          "3 -0.49",
          "4 0.09",
          "5 0.09",
          "6 0.54",
          "7 0.54",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 10, -1 }
      },
      {
        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 2 acceptor",
          "1 3 donor",
          "5 3 4 5 6 7 rings",
          "6 4 5 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 2
    }
  }
}