PC-Compounds ::= {
  {
    id {
      id cid 57608697
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 11,
          value 2
        },
        {
          aid 12,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
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        15,
        9,
        16,
        8,
        9,
        6,
        13,
        14,
        7,
        8,
        10,
        9,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 8,
        below 10,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 6489, 10, -4 },
              { -25846, 10, -4 },
              { 25461, 10, -4 },
              { -19723, 10, -4 },
              { 16239, 10, -4 },
              { 6785, 10, -4 },
              { -5834, 10, -4 },
              { 14059, 10, -4 },
              { -17631, 10, -4 },
              { 4507, 10, -4 },
              { -3844, 10, -4 },
              { -8954, 10, -4 },
              { 24266, 10, -4 },
              { 11894, 10, -4 },
              { 11256, 10, -4 },
              { -33604, 10, -4 }
            },
            y {
              { -17148, 10, -4 },
              { -199, 10, -3 },
              { -661, 10, -3 },
              { -2582, 10, -4 },
              { 17663, 10, -4 },
              { 6698, 10, -4 },
              { 9065, 10, -4 },
              { -606, 10, -3 },
              { 963, 10, -4 },
              { 6134, 10, -4 },
              { 6544, 10, -4 },
              { 19571, 10, -4 },
              { 16491, 10, -4 },
              { 26488, 10, -4 },
              { -25362, 10, -4 },
              { -7272, 10, -4 }
            },
            z {
              { 2018, 10, -4 },
              { -10146, 10, -4 },
              { -4578, 10, -4 },
              { 11761, 10, -4 },
              { 169, 10, -3 },
              { 3776, 10, -4 },
              { -4617, 10, -4 },
              { -162, 10, -4 },
              { 258, 10, -4 },
              { 14479, 10, -4 },
              { -15109, 10, -4 },
              { -4163, 10, -4 },
              { 7868, 10, -4 },
              { 4367, 10, -4 },
              { -436, 10, -4 },
              { -7293, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036F09F900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 64706, 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 { 40713, 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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                  "12932741 1 17967812777570912621",
                  "14128692 85 18060136535572217612",
                  "18185500 45 18198059179444480427",
                  "21040471 1 18121779697237660728",
                  "23552333 60 17916850430903519599",
                  "24536 1 17749109989163381413",
                  "29004967 10 18337959986885433522",
                  "5084963 1 17988635311392078525"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 15676, 10, -2 },
                  { 324, 10, -2 },
                  { 141, 10, -2 },
                  { 86, 10, -2 },
                  { 67, 10, -2 },
                  { 11, 10, -2 },
                  { -5, 10, -2 },
                  { -4, 10, -1 },
                  { 43, 10, -2 },
                  { -8, 10, -1 },
                  { -7, 10, -2 },
                  { 44, 10, -2 },
                  { -4, 10, -2 },
                  { 17, 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 { 299552, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 954, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              10,
              8,
              6,
              14,
              16,
              3,
              4,
              11,
              13,
              5,
              15,
              12,
              7,
              9,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.65",
          "13 0.36",
          "14 0.36",
          "15 0.5",
          "16 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.99",
          "6 0.33",
          "7 0.06",
          "8 0.66",
          "9 0.66"
        }
      },
      {
        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 { 3, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "3 1 3 8 anion",
          "3 2 4 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 2,
      covalent-unit 1,
      tautomers 1
    }
  }
}