PC-Compounds ::= {
  {
    id {
      id cid 59837086
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        f,
        f,
        f,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8
      },
      aid2 {
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        9,
        9,
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        6,
        7,
        10,
        8,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 7,
        below 10,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18
        },
        conformers {
          {
            x {
              { 218, 10, -2 },
              { 17908, 10, -4 },
              { 11656, 10, -4 },
              { 382, 10, -4 },
              { -9191, 10, -4 },
              { -23118, 10, -4 },
              { -8499, 10, -4 },
              { -23964, 10, -4 },
              { 13026, 10, -4 },
              { -7151, 10, -4 },
              { -25683, 10, -4 },
              { -30604, 10, -4 },
              { -9492, 10, -4 },
              { 103, 10, -3 },
              { -16449, 10, -4 },
              { -21369, 10, -4 },
              { -34152, 10, -4 },
              { -17236, 10, -4 }
            },
            y {
              { 8434, 10, -4 },
              { -10064, 10, -4 },
              { 9301, 10, -4 },
              { 941, 10, -4 },
              { -5417, 10, -4 },
              { 33, 10, -4 },
              { -20462, 10, -4 },
              { 15134, 10, -4 },
              { 2098, 10, -4 },
              { -3296, 10, -4 },
              { -2287, 10, -4 },
              { -4798, 10, -4 },
              { -22864, 10, -4 },
              { -24675, 10, -4 },
              { -25621, 10, -4 },
              { 1801, 10, -3 },
              { 18595, 10, -4 },
              { 20368, 10, -4 }
            },
            z {
              { -8278, 10, -4 },
              { 3, 10, -1 },
              { 11119, 10, -4 },
              { -6477, 10, -4 },
              { 1947, 10, -4 },
              { -1289, 10, -4 },
              { -301, 10, -4 },
              { 5, 10, -2 },
              { -219, 10, -4 },
              { 12521, 10, -4 },
              { -11699, 10, -4 },
              { 5096, 10, -4 },
              { -10946, 10, -4 },
              { 3, 10, -1 },
              { 5181, 10, -4 },
              { 10738, 10, -4 },
              { -1516, 10, -4 },
              { -6363, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03910A9E00000001"
              },
              {
                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 { 94282, 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 { 10148, 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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                  "21040471 1 18410853265531826791",
                  "23552423 10 18259701211517752595",
                  "23552449 1 18052533567369397567",
                  "24536 1 17969490679338090382",
                  "29004967 10 13190337971922378637",
                  "5084963 1 18187920643223357351"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 15753, 10, -2 },
                  { 317, 10, -2 },
                  { 167, 10, -2 },
                  { 78, 10, -2 },
                  { 32, 10, -2 },
                  { 64, 10, -2 },
                  { 5, 10, -2 },
                  { -12, 10, -1 },
                  { -15, 10, -2 },
                  { 54, 10, -2 },
                  { 6, 10, -2 },
                  { -22, 10, -2 },
                  { -14, 10, -2 },
                  { -1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 293437, 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 { 1001, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
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              11,
              5,
              12,
              8,
              10,
              4,
              9,
              7,
              13,
              3,
              2,
              6
            }
          }
        }
      }
    },
    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 {
          "6",
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          "2 -0.34",
          "3 -0.34",
          "4 -0.56",
          "5 0.28",
          "9 1.3"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 3, 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 {
          "2",
          "1 4 acceptor",
          "1 8 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 9,
      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
    }
  }
}