PC-Compounds ::= {
  {
    id {
      id cid 16124
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        4,
        5,
        6,
        9,
        9
      },
      aid2 {
        3,
        4,
        7,
        9,
        5,
        6,
        8,
        9,
        12,
        13,
        14,
        15,
        10,
        11
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 1636, 10, -3 },
              { -15594, 10, -4 },
              { 1567, 10, -3 },
              { 15609, 10, -4 },
              { -164, 10, -2 },
              { -26627, 10, -4 },
              { 27877, 10, -4 },
              { -16979, 10, -4 },
              { 85, 10, -4 },
              { -316, 10, -4 },
              { 82, 10, -4 },
              { 23596, 10, -4 },
              { 23523, 10, -4 },
              { -24023, 10, -4 },
              { -36137, 10, -4 }
            },
            y {
              { 423, 10, -4 },
              { -749, 10, -4 },
              { -14954, 10, -4 },
              { 8829, 10, -4 },
              { 10105, 10, -4 },
              { 4453, 10, -4 },
              { 3806, 10, -4 },
              { -15067, 10, -4 },
              { 3155, 10, -4 },
              { 13749, 10, -4 },
              { -2501, 10, -4 },
              { -18984, 10, -4 },
              { 9192, 10, -4 },
              { 9825, 10, -4 },
              { 3133, 10, -4 }
            },
            z {
              { -1202, 10, -4 },
              { -471, 10, -4 },
              { 3696, 10, -4 },
              { 12573, 10, -4 },
              { 11473, 10, -4 },
              { -11063, 10, -4 },
              { -10185, 10, -4 },
              { 3747, 10, -4 },
              { -8569, 10, -4 },
              { -11344, 10, -4 },
              { -17957, 10, -4 },
              { 7839, 10, -4 },
              { 18357, 10, -4 },
              { 17639, 10, -4 },
              { -9053, 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 "00003EFC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { -537439, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 4067, 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 {
                  "12897270 3 18187088381524615420",
                  "12932741 1 18272647999568012541",
                  "12932764 1 18272925025354198093",
                  "20653085 51 17605268480951834341",
                  "23235687 12 17241031167646949358",
                  "24536 1 18413672426172304609",
                  "29004967 10 16950860144987851316",
                  "3248919 1 18343026579600514694",
                  "5084963 1 18265343974031885982"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 1577, 10, -1 },
                  { 372, 10, -2 },
                  { 121, 10, -2 },
                  { 117, 10, -2 },
                  { 16, 10, -2 },
                  { 58, 10, -2 },
                  { -37, 10, -2 },
                  { -41, 10, -2 },
                  { 57, 10, -2 },
                  { -1, 10, -1 },
                  { 4, 10, -2 },
                  { -1, 10, -2 },
                  { -35, 10, -2 },
                  { -1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 264159, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1074, 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 {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 1.24",
          "12 0.5",
          "13 0.5",
          "14 0.5",
          "15 0.5",
          "2 1.24",
          "3 -0.77",
          "4 -0.77",
          "5 -0.77",
          "6 -0.77",
          "7 -0.7",
          "8 -0.7"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 2, 10, 0 }
      },
      {
        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 {
          "8",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "4 1 3 4 7 anion",
          "4 2 5 6 8 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      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
    }
  }
}