PC-Compounds ::= {
  {
    id {
      id cid 5426
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        12,
        13,
        13,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        10,
        11,
        12,
        15,
        7,
        11,
        12,
        10,
        15,
        25,
        8,
        10,
        20,
        9,
        21,
        22,
        15,
        23,
        24,
        13,
        14,
        14,
        16,
        17,
        18,
        26,
        19,
        27,
        19,
        28,
        29
      },
      order {
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 10,
        below 20,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29
        },
        conformers {
          {
            x {
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              { 9379, 10, -4 },
              { 584, 10, -4 },
              { -53111, 10, -4 },
              { 77, 10, -3 },
              { -33101, 10, -4 },
              { -13347, 10, -4 },
              { -19692, 10, -4 },
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              { -19655, 10, -4 },
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              { 20603, 10, -4 },
              { -41199, 10, -4 },
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              { 307, 10, -2 },
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              { 43834, 10, -4 },
              { -14921, 10, -4 },
              { -15129, 10, -4 },
              { -18238, 10, -4 },
              { -36513, 10, -4 },
              { -39287, 10, -4 },
              { -37549, 10, -4 },
              { 38197, 10, -4 },
              { 28637, 10, -4 },
              { 56832, 10, -4 },
              { 52109, 10, -4 }
            },
            y {
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              { -19761, 10, -4 },
              { -5033, 10, -4 },
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              { -16556, 10, -4 },
              { 2004, 10, -4 },
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              { 5551, 10, -4 },
              { -9831, 10, -4 },
              { 14639, 10, -4 },
              { -552, 10, -4 },
              { -6702, 10, -4 },
              { 21966, 10, -4 },
              { -27177, 10, -4 },
              { 5416, 10, -4 },
              { -18857, 10, -4 }
            },
            z {
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              { 2363, 10, -4 },
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              { 167, 10, -3 },
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              { 1197, 10, -4 },
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              { -207, 10, -4 },
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              { 9, 10, -4 },
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              { 998, 10, -4 },
              { 2304, 10, -3 },
              { 15052, 10, -4 },
              { 14138, 10, -4 },
              { 22873, 10, -4 },
              { -17877, 10, -4 },
              { -829, 10, -4 },
              { 203, 10, -3 },
              { -453, 10, -4 },
              { 959, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000153200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 461967, 10, -4 }
              },
              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
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                  release "2012.11.26"
                },
                value fval { 4069, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "22094290 60 16226047764694693101",
                  "23175994 123 18114187414565424292",
                  "23402539 116 18271522014252375808",
                  "23557571 272 16732979795472436108",
                  "23559900 14 16153704276633714122",
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                  "5104073 3 18412266095008048769",
                  "77492 1 17846498140576878393"
                }
              },
              {
                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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                  { 112, 10, -2 },
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                  { 28, 10, -2 },
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              },
              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 795302, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1889, 10, -1 }
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        },
        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 {
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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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          "5 -0.42",
          "6 -0.49",
          "7 0.36",
          "9 0.06"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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          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",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "5 5 11 12 13 14 rings",
          "6 13 14 16 17 18 19 rings",
          "6 6 7 8 9 10 15 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 3
    }
  }
}