PC-Compounds ::= {
  {
    id {
      id cid 259712
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9
      },
      aid2 {
        4,
        5,
        4,
        6,
        9,
        7,
        8,
        6,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 9,
        bottom 6,
        below 10,
        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,
          19
        },
        conformers {
          {
            x {
              { 177, 10, -4 },
              { 7693, 10, -4 },
              { -21524, 10, -4 },
              { 10424, 10, -4 },
              { -9013, 10, -4 },
              { -1473, 10, -4 },
              { 23812, 10, -4 },
              { 10628, 10, -4 },
              { -20724, 10, -4 },
              { -12616, 10, -4 },
              { 4359, 10, -4 },
              { -7754, 10, -4 },
              { 31924, 10, -4 },
              { 2619, 10, -3 },
              { 23556, 10, -4 },
              { 18658, 10, -4 },
              { 1263, 10, -4 },
              { 11886, 10, -4 },
              { -28888, 10, -4 }
            },
            y {
              { 1999, 10, -4 },
              { -6955, 10, -4 },
              { 11409, 10, -4 },
              { 261, 10, -3 },
              { -7929, 10, -4 },
              { -16186, 10, -4 },
              { -685, 10, -4 },
              { 16542, 10, -4 },
              { -805, 10, -4 },
              { -13823, 10, -4 },
              { -2407, 10, -3 },
              { -20686, 10, -4 },
              { -699, 10, -4 },
              { 643, 10, -3 },
              { -1065, 10, -3 },
              { 17481, 10, -4 },
              { 18652, 10, -4 },
              { 24259, 10, -4 },
              { -725, 10, -3 }
            },
            z {
              { 10048, 10, -4 },
              { -10304, 10, -4 },
              { -1126, 10, -4 },
              { 21, 10, -4 },
              { 5679, 10, -4 },
              { -4421, 10, -4 },
              { 6552, 10, -4 },
              { -6122, 10, -4 },
              { -326, 10, -4 },
              { 14157, 10, -4 },
              { 46, 10, -3 },
              { -1216, 10, -3 },
              { -803, 10, -4 },
              { 1453, 10, -3 },
              { 11106, 10, -4 },
              { -13512, 10, -4 },
              { -11383, 10, -4 },
              { 1544, 10, -4 },
              { -4011, 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 "0003F68000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 164436, 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 { 25423, 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 18334856138400696378",
                  "18185500 45 17186439582135864014",
                  "21040471 1 18272655683275112914",
                  "24536 1 17915487023294246394",
                  "29004967 10 18338242565494795818",
                  "5084963 1 18343022237130271379"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 16761, 10, -2 },
                  { 265, 10, -2 },
                  { 148, 10, -2 },
                  { 93, 10, -2 },
                  { 16, 10, -2 },
                  { 18, 10, -2 },
                  { 1, 10, -2 },
                  { 55, 10, -2 },
                  { -32, 10, -2 },
                  { 7, 10, -2 },
                  { 33, 10, -2 },
                  { -18, 10, -2 },
                  { -1, 10, -1 },
                  { -11, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 334068, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1008, 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 "2010.05.05"
            },
            value ivec {
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              5,
              4,
              1,
              3,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
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          "19 0.06",
          "2 -0.56",
          "3 -0.57",
          "4 0.56",
          "5 0.34",
          "6 0.28",
          "9 0.45"
        }
      },
      {
        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 { 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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 4 7 8 hydrophobe",
          "5 1 2 4 5 6 rings"
        }
      }
    },
    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
    }
  }
}