PC-Compounds ::= {
  {
    id {
      id cid 107802
    },
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        2,
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        5,
        6,
        7,
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        9,
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        11,
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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,
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        5,
        5,
        5,
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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 {
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        above 1,
        top 5,
        bottom 6,
        below 9,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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        },
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          11,
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          17,
          18
        },
        conformers {
          {
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              { -17239, 10, -4 },
              { -18632, 10, -4 },
              { 9705, 10, -4 },
              { 15777, 10, -4 },
              { -3047, 10, -4 },
              { 20566, 10, -4 },
              { -13707, 10, -4 },
              { 17122, 10, -4 },
              { 24309, 10, -4 },
              { 8724, 10, -4 },
              { -785, 10, -4 },
              { -7448, 10, -4 },
              { 2569, 10, -3 },
              { 27595, 10, -4 },
              { 12227, 10, -4 },
              { 3042, 10, -4 },
              { -24104, 10, -4 }
            },
            y {
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              { 1485, 10, -3 },
              { -6574, 10, -4 },
              { -6884, 10, -4 },
              { 1954, 10, -4 },
              { -1021, 10, -4 },
              { 15489, 10, -4 },
              { 1726, 10, -4 },
              { -8666, 10, -4 },
              { -3377, 10, -4 },
              { 331, 10, -3 },
              { 8171, 10, -4 },
              { -8035, 10, -4 },
              { 20858, 10, -4 },
              { 14345, 10, -4 },
              { 21725, 10, -4 },
              { -25247, 10, -4 },
              { 16719, 10, -4 }
            },
            z {
              { -1261, 10, -4 },
              { 253, 10, -4 },
              { -7135, 10, -4 },
              { 4636, 10, -4 },
              { -6324, 10, -4 },
              { 10787, 10, -4 },
              { -1334, 10, -4 },
              { 379, 10, -4 },
              { 12503, 10, -4 },
              { -10722, 10, -4 },
              { -1461, 10, -3 },
              { 16297, 10, -4 },
              { 17974, 10, -4 },
              { -9381, 10, -4 },
              { 6977, 10, -4 },
              { 2012, 10, -4 },
              { 5775, 10, -4 },
              { -6501, 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 "0001A51A00000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 56265, 10, -4 }
              },
              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30506, 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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                }
              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              },
              {
                urn {
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                  software "PubChem",
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                },
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              {
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                  release "2012.01.18"
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              }
            }
          }
        },
        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",
          "4 0.28",
          "6 0.06",
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        }
      },
      {
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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,
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          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
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          "1 3 acceptor",
          "1 7 hydrophobe",
          "3 2 3 8 anion"
        }
      }
    },
    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
    }
  }
}