PC-Compounds ::= {
  {
    id {
      id cid 68240
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        10,
        11
      },
      aid2 {
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        8,
        9,
        10,
        11,
        12,
        8,
        9,
        10,
        11,
        12,
        12
      },
      order {
        double,
        double,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12
        },
        conformers {
          {
            x {
              { -20472, 10, -4 },
              { -25826, 10, -4 },
              { 5355, 10, -4 },
              { -5355, 10, -4 },
              { 25826, 10, -4 },
              { 20471, 10, -4 },
              { -11332, 10, -4 },
              { -14295, 10, -4 },
              { 2964, 10, -4 },
              { -2963, 10, -4 },
              { 14295, 10, -4 },
              { 11331, 10, -4 }
            },
            y {
              { 18001, 10, -4 },
              { -8728, 10, -4 },
              { 2673, 10, -3 },
              { -26729, 10, -4 },
              { 8728, 10, -4 },
              { -18003, 10, -4 },
              { 9965, 10, -4 },
              { -4831, 10, -4 },
              { 14795, 10, -4 },
              { -14795, 10, -4 },
              { 4831, 10, -4 },
              { -9964, 10, -4 }
            },
            z {
              { 7, 10, -4 },
              { -5, 10, -4 },
              { -5, 10, -4 },
              { 1, 10, -3 },
              { 8, 10, -4 },
              { -6, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { -3, 10, -4 },
              { 2, 10, -4 },
              { -4, 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 "00010A9000000001"
              },
              {
                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 { 7664, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 3556, 10, -2 }
              },
              {
                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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                  "18185500 45 18194964273287258614",
                  "193761 8 18266740362246619141",
                  "21040471 1 18410856559861407108",
                  "2334 1 17401767922023530502",
                  "23552423 10 18261397689366164558",
                  "241688 4 18266741285664588130",
                  "2748010 2 18338797814550626407",
                  "66348 1 18410855507372802049"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 21174, 10, -2 },
                  { 278, 10, -2 },
                  { 278, 10, -2 },
                  { 56, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 451072, 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 { 1137, 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 "2010.05.05"
            },
            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 {
          "12",
          "1 -0.57",
          "10 0.57",
          "11 0.57",
          "12 0.57",
          "2 -0.57",
          "3 -0.57",
          "4 -0.57",
          "5 -0.57",
          "6 -0.57",
          "7 0.57",
          "8 0.57",
          "9 0.57"
        }
      },
      {
        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 { 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 {
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          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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
    }
  }
}