PC-Compounds ::= {
  {
    id {
      id cid 98808
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6
      },
      aid2 {
        2,
        4,
        6,
        7,
        3,
        5,
        8,
        4,
        9,
        11,
        6,
        10,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { -1, 10, -4 },
              { 0, 10, 0 },
              { -12958, 10, -4 },
              { -12962, 10, -4 },
              { 1296, 10, -3 },
              { 1296, 10, -3 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { -19707, 10, -4 },
              { 19711, 10, -4 },
              { -19714, 10, -4 },
              { 1971, 10, -3 }
            },
            y {
              { 7715, 10, -4 },
              { -7713, 10, -4 },
              { -6739, 10, -4 },
              { 6737, 10, -4 },
              { -6738, 10, -4 },
              { 6739, 10, -4 },
              { 12567, 10, -4 },
              { -12563, 10, -4 },
              { -14216, 10, -4 },
              { -14214, 10, -4 },
              { 14211, 10, -4 },
              { 14214, 10, -4 }
            },
            z {
              { -5182, 10, -4 },
              { -5184, 10, -4 },
              { 2593, 10, -4 },
              { 259, 10, -3 },
              { 259, 10, -3 },
              { 2592, 10, -4 },
              { -14977, 10, -4 },
              { -1498, 10, -3 },
              { 6627, 10, -4 },
              { 6622, 10, -4 },
              { 6622, 10, -4 },
              { 6626, 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 "000181F800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 99434, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 5074, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "20096714 4 18272652363365665456",
                  "21015797 1 9219354966827729005",
                  "21040471 1 18267308638107375453",
                  "29004967 10 17168145679997488217",
                  "5943 1 10391416031179933247"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 12348, 10, -2 },
                  { 174, 10, -2 },
                  { 112, 10, -2 },
                  { 75, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -3, 10, -2 },
                  { 0, 10, 0 },
                  { 29, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { 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 "2019.06.18"
                },
                value fval { 266753, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 717, 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 "2010.07.16"
            },
            value ivec {
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            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
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          "10 0.15",
          "11 0.15",
          "12 0.15",
          "2 0.28",
          "3 -0.29",
          "4 -0.29",
          "5 -0.29",
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        }
      },
      {
        urn {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 0, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "1",
          "6 1 2 3 4 5 6 rings"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}