PC-Compounds ::= {
  {
    id {
      id cid 114539
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
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      },
      element {
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        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
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      aid2 {
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        5,
        6,
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        10,
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        11,
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        12,
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      },
      order {
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        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 7,
        below 11,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          10,
          11,
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          14,
          15,
          16,
          17,
          18
        },
        conformers {
          {
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              { 29585, 10, -4 },
              { 21811, 10, -4 },
              { -5412, 10, -4 },
              { -19393, 10, -4 },
              { 603, 10, -3 },
              { -23667, 10, -4 },
              { 19667, 10, -4 },
              { -5246, 10, -4 },
              { -3587, 10, -4 },
              { -19918, 10, -4 },
              { 5856, 10, -4 },
              { 4869, 10, -4 },
              { -17417, 10, -4 },
              { -23213, 10, -4 },
              { -34071, 10, -4 },
              { -262, 10, -2 },
              { 38465, 10, -4 }
            },
            y {
              { 9894, 10, -4 },
              { -836, 10, -3 },
              { 1206, 10, -3 },
              { 4524, 10, -4 },
              { -836, 10, -4 },
              { -5354, 10, -4 },
              { -12522, 10, -4 },
              { 594, 10, -4 },
              { 8027, 10, -4 },
              { 13551, 10, -4 },
              { -3808, 10, -4 },
              { -8791, 10, -4 },
              { -14, 10, -1 },
              { -2134, 10, -3 },
              { -9813, 10, -4 },
              { -15238, 10, -4 },
              { 17019, 10, -4 },
              { -4512, 10, -4 }
            },
            z {
              { -1504, 10, -4 },
              { -2157, 10, -4 },
              { 3997, 10, -4 },
              { -125, 10, -4 },
              { -3461, 10, -4 },
              { -2389, 10, -4 },
              { 5323, 10, -4 },
              { 315, 10, -4 },
              { 10286, 10, -4 },
              { -6115, 10, -4 },
              { -13994, 10, -4 },
              { -12791, 10, -4 },
              { 4229, 10, -4 },
              { 3667, 10, -4 },
              { 15929, 10, -4 },
              { 3226, 10, -4 },
              { -7663, 10, -4 },
              { -55, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0001BF6B00000006"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 63083, 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 { 2543, 10, -2 }
              },
              {
                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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                  "14390081 3 18413101766905749665",
                  "19973954 147 18410013268650024265",
                  "23552423 10 18113620109546592318",
                  "29004967 10 18272937141129931298",
                  "3248919 1 18260821639630556724",
                  "5460574 1 9295291646478404719"
                }
              },
              {
                urn {
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                  datatype doublevec,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 118, 10, -2 },
                  { 67, 10, -2 },
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                  { 2, 10, -2 },
                  { -1, 10, -2 },
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                  { -14, 10, -2 },
                  { -26, 10, -2 },
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                  { 42, 10, -2 }
                }
              },
              {
                urn {
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 267728, 10, -3 }
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              {
                urn {
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                  release "2012.01.18"
                },
                value fval { 941, 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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            }
          }
        }
      }
    },
    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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          "17 0.4",
          "18 0.5",
          "2 -0.65",
          "3 -0.57",
          "5 0.28",
          "6 0.06",
          "8 0.66"
        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 8 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}