PC-Compounds ::= {
  {
    id {
      id cid 5810
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8
      },
      aid2 {
        7,
        17,
        9,
        18,
        9,
        6,
        8,
        16,
        6,
        7,
        10,
        11,
        9,
        12,
        8,
        13,
        14,
        15
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 9,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 5,
        below 13,
        parity counterclockwise,
        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,
          18
        },
        conformers {
          {
            x {
              { -2825, 10, -3 },
              { 23771, 10, -4 },
              { 20942, 10, -4 },
              { -3048, 10, -4 },
              { -5428, 10, -4 },
              { 3631, 10, -4 },
              { -16862, 10, -4 },
              { -11616, 10, -4 },
              { 16861, 10, -4 },
              { -216, 10, -4 },
              { -9133, 10, -4 },
              { 5408, 10, -4 },
              { -19817, 10, -4 },
              { -562, 10, -3 },
              { -19545, 10, -4 },
              { 3525, 10, -4 },
              { -35184, 10, -4 },
              { 32475, 10, -4 }
            },
            y {
              { -4391, 10, -4 },
              { -11743, 10, -4 },
              { 10641, 10, -4 },
              { 10741, 10, -4 },
              { -11562, 10, -4 },
              { -2314, 10, -4 },
              { -2697, 10, -4 },
              { 11441, 10, -4 },
              { -115, 10, -4 },
              { -15812, 10, -4 },
              { -198, 10, -2 },
              { -6045, 10, -4 },
              { -5009, 10, -4 },
              { 14323, 10, -4 },
              { 18834, 10, -4 },
              { 18507, 10, -4 },
              { 1602, 10, -4 },
              { -10514, 10, -4 }
            },
            z {
              { 23, 10, -2 },
              { -743, 10, -4 },
              { -3992, 10, -4 },
              { 742, 10, -3 },
              { -1307, 10, -4 },
              { 6779, 10, -4 },
              { -6076, 10, -4 },
              { -4514, 10, -4 },
              { 132, 10, -4 },
              { -9961, 10, -4 },
              { 4893, 10, -4 },
              { 16917, 10, -4 },
              { -16355, 10, -4 },
              { -13224, 10, -4 },
              { -3048, 10, -4 },
              { 7764, 10, -4 },
              { -951, 10, -4 },
              { -5096, 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 "000016B200000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 127265, 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 { 40652, 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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                  "15310529 11 18407758140310154574",
                  "16714656 1 18411698811569722919",
                  "20653085 51 17676774162727738756",
                  "21040471 1 18340195371160085491",
                  "23552423 10 18335700498990935766",
                  "24536 1 18337092502223180612",
                  "29004967 10 16558739114045462730",
                  "369184 2 10303810969115747903",
                  "5084963 1 18261111829196118184"
                }
              },
              {
                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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                  { 128, 10, -2 },
                  { 78, 10, -2 },
                  { 11, 10, -2 },
                  { 8, 10, -2 },
                  { 4, 10, -2 },
                  { -41, 10, -2 },
                  { -29, 10, -2 },
                  { 14, 10, -2 },
                  { -6, 10, -2 },
                  { -8, 10, -2 },
                  { 7, 10, -2 },
                  { -2, 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 { 326453, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 967, 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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              7,
              4,
              1,
              5,
              6,
              3
            }
          }
        }
      }
    },
    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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          "1 -0.68",
          "16 0.36",
          "17 0.4",
          "18 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.9",
          "6 0.33",
          "7 0.28",
          "8 0.27",
          "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 { 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 {
          "8",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 2 3 9 anion",
          "5 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}