PC-Compounds ::= {
  {
    id {
      id cid 729
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        7,
        8,
        8,
        8,
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        10
      },
      aid2 {
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        4,
        5,
        6,
        8,
        9,
        15,
        16,
        17,
        10,
        9,
        11,
        12,
        10,
        13,
        14
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 3,
        top 8,
        bottom 10,
        below 13,
        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,
          17
        },
        conformers {
          {
            x {
              { -19459, 10, -4 },
              { -3365, 10, -4 },
              { 20663, 10, -4 },
              { -22005, 10, -4 },
              { -2427, 10, -3 },
              { -25822, 10, -4 },
              { 28872, 10, -4 },
              { 3394, 10, -4 },
              { 18346, 10, -4 },
              { 23647, 10, -4 },
              { 1333, 10, -4 },
              { -335, 10, -4 },
              { 23701, 10, -4 },
              { 22668, 10, -4 },
              { 30289, 10, -4 },
              { -31153, 10, -4 },
              { -33869, 10, -4 }
            },
            y {
              { -2069, 10, -4 },
              { -872, 10, -4 },
              { 11687, 10, -4 },
              { -5812, 10, -4 },
              { 13341, 10, -4 },
              { -11319, 10, -4 },
              { -13227, 10, -4 },
              { 7697, 10, -4 },
              { 7337, 10, -4 },
              { -6762, 10, -4 },
              { 4469, 10, -4 },
              { 17897, 10, -4 },
              { 13921, 10, -4 },
              { -11054, 10, -4 },
              { 1228, 10, -3 },
              { -7717, 10, -4 },
              { 15294, 10, -4 }
            },
            z {
              { 135, 10, -3 },
              { 243, 10, -3 },
              { 935, 10, -3 },
              { -14175, 10, -4 },
              { 2297, 10, -4 },
              { 11308, 10, -4 },
              { 3523, 10, -4 },
              { -6662, 10, -4 },
              { -3917, 10, -4 },
              { -5504, 10, -4 },
              { -16916, 10, -4 },
              { -5291, 10, -4 },
              { -10827, 10, -4 },
              { -15627, 10, -4 },
              { 10602, 10, -4 },
              { -17158, 10, -4 },
              { 2795, 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 "000002D900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { -248591, 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 { 35566, 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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                  "12932764 1 17988650730314316604",
                  "15310529 11 18339935907991097573",
                  "23235687 12 17131840892701424277",
                  "23552423 10 17894640265699190918",
                  "29004967 10 18334295413446140676",
                  "3248919 1 18114457950276061348",
                  "369184 2 17989207070645229261",
                  "5084963 1 17385730230846589239",
                  "8030462 33 18411421742992217781"
                }
              },
              {
                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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                  { 131, 10, -2 },
                  { 104, 10, -2 },
                  { 1, 10, -1 },
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                  { -107, 10, -2 },
                  { -45, 10, -2 },
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                  { 33, 10, -2 },
                  { -8, 10, -2 },
                  { 18, 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 { 315118, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.3",
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                  release "2012.11.26"
                },
                value fval { 1118, 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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              4,
              16,
              7,
              15,
              3,
              8,
              5,
              10,
              12,
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            }
          }
        }
      }
    },
    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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          "10 0.45",
          "14 0.06",
          "15 0.4",
          "16 0.5",
          "17 0.5",
          "2 -0.55",
          "3 -0.68",
          "4 -0.77",
          "5 -0.77",
          "6 -0.7",
          "7 -0.57",
          "8 0.28",
          "9 0.34"
        }
      },
      {
        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 { 4, 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 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "4 1 4 5 6 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      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 4
    }
  }
}