PC-Compounds ::= {
  {
    id {
      id cid 6267
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
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        7,
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      },
      aid2 {
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        8,
        9,
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        13,
        14,
        9,
        15,
        16,
        7,
        8,
        10,
        9,
        11,
        12
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 8,
        below 10,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17
        },
        conformers {
          {
            x {
              { 6999, 10, -4 },
              { 20189, 10, -4 },
              { -21454, 10, -4 },
              { 17805, 10, -4 },
              { -21032, 10, -4 },
              { 699, 10, -3 },
              { -5174, 10, -4 },
              { 12275, 10, -4 },
              { -16597, 10, -4 },
              { 4822, 10, -4 },
              { -8691, 10, -4 },
              { -2732, 10, -4 },
              { 20356, 10, -4 },
              { 26135, 10, -4 },
              { -17155, 10, -4 },
              { -2866, 10, -3 },
              { 10341, 10, -4 }
            },
            y {
              { -15909, 10, -4 },
              { -9167, 10, -4 },
              { -6098, 10, -4 },
              { 16834, 10, -4 },
              { 1565, 10, -4 },
              { 7436, 10, -4 },
              { 10666, 10, -4 },
              { -6457, 10, -4 },
              { 113, 10, -3 },
              { 8127, 10, -4 },
              { 20889, 10, -4 },
              { 9867, 10, -4 },
              { 16193, 10, -4 },
              { 14403, 10, -4 },
              { 7905, 10, -4 },
              { -437, 10, -3 },
              { -24882, 10, -4 }
            },
            z {
              { 8956, 10, -4 },
              { -8203, 10, -4 },
              { -10603, 10, -4 },
              { 854, 10, -4 },
              { 11081, 10, -4 },
              { 3906, 10, -4 },
              { -4797, 10, -4 },
              { 74, 10, -3 },
              { -1934, 10, -4 },
              { 14611, 10, -4 },
              { -2945, 10, -4 },
              { -15466, 10, -4 },
              { -8994, 10, -4 },
              { 62, 10, -2 },
              { 1799, 10, -3 },
              { 1417, 10, -3 },
              { 6823, 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 "0000187B00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 11171, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35581, 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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                  "21040471 1 18118682368671456656",
                  "21922407 69 17417519323976970017",
                  "23552333 60 18128798885085369927",
                  "23552423 10 18410004429765273061",
                  "24536 1 17345736521872826085",
                  "29004967 10 18186807958614600921",
                  "5084963 1 18197197338638332064"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 98, 10, -2 },
                  { 75, 10, -2 },
                  { 12, 10, -2 },
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                  { -23, 10, -2 },
                  { 26, 10, -2 },
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                  { -1, 10, -1 },
                  { 3, 10, -1 },
                  { -18, 10, -2 },
                  { -2, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 301304, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
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                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 961, 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 "2012.02.08"
            },
            value ivec {
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              15,
              3,
              4,
              1,
              17,
              16,
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              11,
              12,
              13,
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              10,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "13 0.36",
          "14 0.36",
          "15 0.37",
          "16 0.37",
          "17 0.5",
          "2 -0.57",
          "3 -0.57",
          "4 -0.99",
          "5 -0.8",
          "6 0.33",
          "7 0.06",
          "8 0.66",
          "9 0.57"
        }
      },
      {
        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 {
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          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 donor",
          "3 1 2 8 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 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}