PC-Compounds ::= {
  {
    id {
      id cid 1188
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
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        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
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      },
      aid2 {
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        8,
        10,
        12,
        7,
        11,
        13,
        9,
        10,
        14,
        8,
        11,
        8,
        9,
        15
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
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          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { -209, 10, -3 },
              { -29954, 10, -4 },
              { -7173, 10, -4 },
              { 20788, 10, -4 },
              { -15971, 10, -4 },
              { 17283, 10, -4 },
              { 7253, 10, -4 },
              { 5448, 10, -4 },
              { -3471, 10, -4 },
              { -18502, 10, -4 },
              { 26388, 10, -4 },
              { -8041, 10, -4 },
              { 25785, 10, -4 },
              { -24147, 10, -4 },
              { 37098, 10, -4 }
            },
            y {
              { -26604, 10, -4 },
              { 10526, 10, -4 },
              { 1416, 10, -3 },
              { -6662, 10, -4 },
              { -7967, 10, -4 },
              { 15418, 10, -4 },
              { -4947, 10, -4 },
              { 8645, 10, -4 },
              { -14413, 10, -4 },
              { 5965, 10, -4 },
              { 5879, 10, -4 },
              { 24268, 10, -4 },
              { -15458, 10, -4 },
              { -14004, 10, -4 },
              { 7326, 10, -4 }
            },
            z {
              { 1, 10, -4 },
              { 6, 10, -4 },
              { -1, 10, -4 },
              { 3, 10, -4 },
              { -3, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { -3, 10, -4 },
              { 0, 10, 0 },
              { -2, 10, -4 },
              { 3, 10, -4 },
              { 1, 10, -4 },
              { 6, 10, -4 },
              { -2, 10, -4 },
              { 6, 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 "000004A400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 168107, 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 { 40747, 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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                  "16945 1 18266459797897927269",
                  "18185500 45 17258781949701417974",
                  "193761 8 17762056940380661541",
                  "20871998 184 17984147229555778558",
                  "21040471 1 18410574032549182628",
                  "23235685 24 18411413990565796109",
                  "23402655 69 18196356049752128229",
                  "23552423 10 17972316484820333444",
                  "23559900 14 18270974526978247404",
                  "241688 4 16969705482093019035",
                  "2748010 2 18410015454782707055",
                  "5084963 1 18130785624928699233",
                  "528886 8 18410851040675568033"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 327, 10, -2 },
                  { 202, 10, -2 },
                  { 56, 10, -2 },
                  { 22, 10, -2 },
                  { 111, 10, -2 },
                  { 0, 10, 0 },
                  { -133, 10, -2 },
                  { 0, 10, 0 },
                  { 32, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 429267, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 105, 10, 0 }
              }
            }
          }
        },
        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 "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 {
          "15",
          "1 -0.57",
          "10 0.69",
          "11 0.04",
          "12 0.37",
          "13 0.27",
          "14 0.37",
          "15 0.15",
          "2 -0.57",
          "3 -0.49",
          "4 0.03",
          "5 -0.49",
          "6 -0.57",
          "7 -0.24",
          "8 0.29",
          "9 0.71"
        }
      },
      {
        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 { 0, 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 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 donor",
          "3 4 6 11 cation",
          "5 4 6 7 8 11 rings",
          "6 3 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 15
    }
  }
}