PC-Compounds ::= {
  {
    id {
      id cid 5280498
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7
      },
      aid2 {
        8,
        14,
        8,
        9,
        15,
        9,
        6,
        8,
        10,
        11,
        7,
        12,
        9,
        13
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 5,
        lbottom 12,
        right 7,
        rtop 13,
        rbottom 9,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { -357, 10, -2 },
              { -21587, 10, -4 },
              { 33034, 10, -4 },
              { 26065, 10, -4 },
              { -13259, 10, -4 },
              { 207, 10, -4 },
              { 10936, 10, -4 },
              { -23548, 10, -4 },
              { 23851, 10, -4 },
              { -16245, 10, -4 },
              { -13078, 10, -4 },
              { 1032, 10, -4 },
              { 10371, 10, -4 },
              { -42619, 10, -4 },
              { 41848, 10, -4 }
            },
            y {
              { 4659, 10, -4 },
              { -12599, 10, -4 },
              { 6308, 10, -4 },
              { -11324, 10, -4 },
              { 7725, 10, -4 },
              { 1155, 10, -4 },
              { 6298, 10, -4 },
              { -1422, 10, -4 },
              { -799, 10, -4 },
              { 9834, 10, -4 },
              { 17101, 10, -4 },
              { -8144, 10, -4 },
              { 15609, 10, -4 },
              { -1011, 10, -4 },
              { 2, 10, -1 }
            },
            z {
              { -102, 10, -3 },
              { -5545, 10, -4 },
              { -7223, 10, -4 },
              { 5472, 10, -4 },
              { 5202, 10, -4 },
              { 5281, 10, -4 },
              { -878, 10, -4 },
              { -1014, 10, -4 },
              { -274, 10, -4 },
              { 15525, 10, -4 },
              { -461, 10, -4 },
              { 10862, 10, -4 },
              { -6411, 10, -4 },
              { -5048, 10, -4 },
              { -714, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "005092F200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 82461, 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 { 30561, 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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                  "11062470 55 18411419513920021584",
                  "12897270 3 18341896315727473616",
                  "12932764 1 18412825797855547072",
                  "14325111 11 18259705601068807033",
                  "14390081 3 13262392271746647295",
                  "15310529 11 18113053822588029453",
                  "20201158 50 17346601863246281991",
                  "21028194 46 12179839502674931520",
                  "23552423 10 18267298927291794753",
                  "29004967 10 15626225723253602106",
                  "3248919 1 17060624399230970945"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16174, 10, -2 },
                  { 557, 10, -2 },
                  { 102, 10, -2 },
                  { 75, 10, -2 },
                  { 12, 10, -2 },
                  { 21, 10, -2 },
                  { 2, 10, -2 },
                  { 22, 10, -2 },
                  { -85, 10, -2 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { -16, 10, -2 },
                  { 0, 10, 0 },
                  { -48, 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 { 310121, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 981, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              6,
              3,
              2,
              4,
              5
            }
          }
        }
      }
    },
    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",
          "12 0.15",
          "13 0.15",
          "14 0.5",
          "15 0.5",
          "2 -0.57",
          "3 -0.65",
          "4 -0.57",
          "5 0.2",
          "6 -0.29",
          "7 -0.14",
          "8 0.66",
          "9 0.71"
        }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 1 2 8 anion",
          "3 3 4 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}