PC-Compounds ::= {
  {
    id {
      id cid 7896
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6
      },
      aid2 {
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        5,
        16,
        4,
        6,
        7,
        5,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 4,
        bottom 6,
        below 7,
        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
        },
        conformers {
          {
            x {
              { 12637, 10, -4 },
              { -26897, 10, -4 },
              { 10351, 10, -4 },
              { -3116, 10, -4 },
              { -14812, 10, -4 },
              { 21837, 10, -4 },
              { 10341, 10, -4 },
              { -3232, 10, -4 },
              { -4597, 10, -4 },
              { -15333, 10, -4 },
              { -14148, 10, -4 },
              { 31385, 10, -4 },
              { 22509, 10, -4 },
              { 20647, 10, -4 },
              { 6725, 10, -4 },
              { -27689, 10, -4 }
            },
            y {
              { -13081, 10, -4 },
              { 2382, 10, -4 },
              { -15, 10, -3 },
              { 5298, 10, -4 },
              { -3443, 10, -4 },
              { 8995, 10, -4 },
              { -1135, 10, -4 },
              { 5958, 10, -4 },
              { 15516, 10, -4 },
              { -4288, 10, -4 },
              { -13498, 10, -4 },
              { 4854, 10, -4 },
              { 986, 10, -3 },
              { 19005, 10, -4 },
              { -19336, 10, -4 },
              { 1118, 10, -3 }
            },
            z {
              { 2225, 10, -4 },
              { 1788, 10, -4 },
              { -3309, 10, -4 },
              { 148, 10, -3 },
              { -2907, 10, -4 },
              { 722, 10, -4 },
              { -14228, 10, -4 },
              { 12438, 10, -4 },
              { -2226, 10, -4 },
              { -13807, 10, -4 },
              { 1339, 10, -4 },
              { -2693, 10, -4 },
              { 11624, 10, -4 },
              { -3534, 10, -4 },
              { -2291, 10, -4 },
              { -2275, 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 "00001ED800000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 47185, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20297, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "14390081 3 18131349747540366545",
                  "20096714 4 18271243927693748788",
                  "21040471 1 18265897037128782358",
                  "23552449 11 18042109982268540234",
                  "24536 1 17095534971454873005",
                  "29004967 10 18040721372023197921",
                  "5460574 1 8718835283916498261"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11174, 10, -2 },
                  { 324, 10, -2 },
                  { 103, 10, -2 },
                  { 63, 10, -2 },
                  { 121, 10, -2 },
                  { 23, 10, -2 },
                  { -3, 10, -2 },
                  { -58, 10, -2 },
                  { 13, 10, -2 },
                  { -45, 10, -2 },
                  { 8, 10, -2 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { -9, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 192891, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 752, 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 "2012.02.08"
            },
            value ivec {
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              15,
              13,
              6,
              12,
              7,
              2,
              3,
              14,
              9,
              5,
              11,
              8,
              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 {
          "6",
          "1 -0.68",
          "15 0.4",
          "16 0.4",
          "2 -0.68",
          "3 0.28",
          "5 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 {
          "4",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}