PC-Compounds ::= {
  {
    id {
      id cid 7344
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        15,
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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,
        5,
        5,
        5,
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      aid2 {
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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 4,
        above 2,
        top 5,
        bottom 6,
        below 9,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
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          8,
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          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
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              { -26182, 10, -4 },
              { -2899, 10, -4 },
              { -14634, 10, -4 },
              { -16382, 10, -4 },
              { -2489, 10, -4 },
              { 21125, 10, -4 },
              { 32633, 10, -4 },
              { -13726, 10, -4 },
              { -8059, 10, -4 },
              { -25699, 10, -4 },
              { -16973, 10, -4 },
              { 21095, 10, -4 },
              { 22175, 10, -4 },
              { 42213, 10, -4 },
              { 3269, 10, -3 },
              { 31623, 10, -4 },
              { -27392, 10, -4 }
            },
            y {
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              { 439, 10, -3 },
              { 16003, 10, -4 },
              { -3773, 10, -4 },
              { -1578, 10, -3 },
              { 4411, 10, -4 },
              { 364, 10, -3 },
              { -5874, 10, -4 },
              { -6775, 10, -4 },
              { -22821, 10, -4 },
              { -21053, 10, -4 },
              { -12698, 10, -4 },
              { 6731, 10, -4 },
              { 12479, 10, -4 },
              { -1099, 10, -4 },
              { -9198, 10, -4 },
              { -14851, 10, -4 },
              { 6592, 10, -4 }
            },
            z {
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              { 2797, 10, -4 },
              { -3818, 10, -4 },
              { 3984, 10, -4 },
              { -515, 10, -3 },
              { 95, 10, -4 },
              { -1152, 10, -4 },
              { 1346, 10, -4 },
              { 14466, 10, -4 },
              { -4171, 10, -4 },
              { -2841, 10, -4 },
              { -15651, 10, -4 },
              { -11664, 10, -4 },
              { 5239, 10, -4 },
              { -892, 10, -4 },
              { 1178, 10, -3 },
              { -4842, 10, -4 },
              { -6599, 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 "00001CB000000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 19116, 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 { 1523, 10, -2 }
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              {
                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 17132123445931152000",
                  "5460574 1 9799691489366712424"
                }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { -27, 10, -2 },
                  { -51, 10, -2 },
                  { 24, 10, -2 },
                  { -7, 10, -2 },
                  { 4, 10, -2 },
                  { -22, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 268792, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
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                  release "2012.01.18"
                },
                value fval { 943, 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"
            },
            value ivec {
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            }
          }
        }
      }
    },
    props {
      {
        urn {
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          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 -0.68",
          "3 -0.57",
          "4 0.34",
          "6 0.66",
          "7 0.28"
        }
      },
      {
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          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 10, 0 }
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      {
        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 donor",
          "1 3 acceptor"
        }
      }
    },
    count {
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      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
    }
  }
}