PC-Compounds ::= {
  {
    id {
      id cid 68740
    },
    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
      },
      element {
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16
      },
      aid2 {
        4,
        5,
        8,
        12,
        6,
        7,
        9,
        12,
        12,
        19,
        22,
        23,
        24,
        25,
        13,
        14,
        15,
        15,
        16,
        13,
        17,
        18,
        16,
        20,
        21,
        26
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    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,
          20,
          21,
          22,
          23,
          24,
          25,
          26
        },
        conformers {
          {
            x {
              { -3683, 10, -4 },
              { -24863, 10, -4 },
              { -5571, 10, -4 },
              { -164, 10, -2 },
              { -5597, 10, -4 },
              { -23938, 10, -4 },
              { -26566, 10, -4 },
              { 9609, 10, -4 },
              { -35415, 10, -4 },
              { 16525, 10, -4 },
              { 36558, 10, -4 },
              { -7789, 10, -4 },
              { 257, 10, -3 },
              { 23856, 10, -4 },
              { 24443, 10, -4 },
              { 3626, 10, -3 },
              { 1045, 10, -4 },
              { 1357, 10, -4 },
              { -6897, 10, -4 },
              { 19876, 10, -4 },
              { 21018, 10, -4 },
              { -1635, 10, -3 },
              { -3594, 10, -4 },
              { -32101, 10, -4 },
              { -3521, 10, -3 },
              { 44987, 10, -4 }
            },
            y {
              { 16247, 10, -4 },
              { -7651, 10, -4 },
              { -4625, 10, -4 },
              { 23207, 10, -4 },
              { 20384, 10, -4 },
              { -23344, 10, -4 },
              { -7877, 10, -4 },
              { 19763, 10, -4 },
              { 91, 10, -4 },
              { -7294, 10, -4 },
              { 1939, 10, -4 },
              { -1584, 10, -4 },
              { -9986, 10, -4 },
              { -1351, 10, -3 },
              { 1873, 10, -4 },
              { -7632, 10, -4 },
              { -20702, 10, -4 },
              { -8272, 10, -4 },
              { -14181, 10, -4 },
              { -21272, 10, -4 },
              { 8142, 10, -4 },
              { 32921, 10, -4 },
              { 29585, 10, -4 },
              { -28777, 10, -4 },
              { -10505, 10, -4 },
              { -9802, 10, -4 }
            },
            z {
              { 1243, 10, -4 },
              { -927, 10, -4 },
              { 15393, 10, -4 },
              { 841, 10, -3 },
              { -14258, 10, -4 },
              { 2806, 10, -4 },
              { -17006, 10, -4 },
              { 7238, 10, -4 },
              { 64, 10, -2 },
              { -3134, 10, -4 },
              { -4198, 10, -4 },
              { 1524, 10, -4 },
              { -6286, 10, -4 },
              { 6467, 10, -4 },
              { -9303, 10, -4 },
              { 5633, 10, -4 },
              { -4542, 10, -4 },
              { -17044, 10, -4 },
              { 16619, 10, -4 },
              { 12853, 10, -4 },
              { -17423, 10, -4 },
              { 9768, 10, -4 },
              { -17002, 10, -4 },
              { 2558, 10, -4 },
              { -20826, 10, -4 },
              { 11618, 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 "00010C8400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { -425649, 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 { 60977, 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 {
                  "11086676 242 18412272726426958040",
                  "11132069 177 18342175531598723056",
                  "13764800 53 17773597113767519072",
                  "14614273 12 18264487274006113893",
                  "14817 1 11658370669995510573",
                  "15375462 189 18260271884001746611",
                  "15775835 57 18117568327380340896",
                  "16945 1 18343867705790177683",
                  "18175812 5 15482674584590236166",
                  "18186145 218 17458061543113647350",
                  "200 152 18261663814330531246",
                  "20525323 117 18270396088153781750",
                  "21501502 16 18410015416413318664",
                  "23402539 116 18410566267121957935",
                  "23419403 2 18049685724832361612",
                  "23557571 272 18060143090177614352",
                  "23598294 1 18266178331632626906",
                  "2748010 2 18052253191667074250",
                  "353137 74 18114174186155543987",
                  "81228 2 18270128902549167273"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 28592, 10, -2 },
                  { 534, 10, -2 },
                  { 214, 10, -2 },
                  { 12, 10, -1 },
                  { 188, 10, -2 },
                  { 89, 10, -2 },
                  { -19, 10, -2 },
                  { -184, 10, -2 },
                  { 4, 10, -2 },
                  { -102, 10, -2 },
                  { 19, 10, -2 },
                  { -33, 10, -2 },
                  { 11, 10, -2 },
                  { -39, 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 { 554699, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1738, 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 {
              1,
              8,
              5,
              7,
              6,
              2,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 1.24",
          "10 0.05",
          "11 -0.57",
          "12 0.28",
          "13 0.26",
          "14 -0.3",
          "15 0.04",
          "16 0.08",
          "19 0.4",
          "2 1.24",
          "20 0.15",
          "21 0.15",
          "22 0.5",
          "23 0.5",
          "24 0.5",
          "25 0.5",
          "26 0.15",
          "3 -0.68",
          "4 -0.77",
          "5 -0.77",
          "6 -0.77",
          "7 -0.77",
          "8 -0.7",
          "9 -0.7"
        }
      },
      {
        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 {
          "12",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 10 11 15 cation",
          "4 1 4 5 8 anion",
          "4 2 6 7 9 anion",
          "5 10 11 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 1
    }
  }
}