PC-Compounds ::= {
  {
    id {
      id cid 49824436
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10
      },
      aid2 {
        11,
        21,
        11,
        12,
        22,
        12,
        9,
        10,
        18,
        7,
        19,
        20,
        8,
        10,
        11,
        9,
        13,
        14,
        12,
        15,
        16,
        17
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 8,
        bottom 10,
        below 11,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 8,
        bottom 12,
        below 15,
        parity any,
        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,
          20,
          21,
          22
        },
        conformers {
          {
            x {
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              { -1507, 10, -3 },
              { 27636, 10, -4 },
              { 23867, 10, -4 },
              { 5831, 10, -4 },
              { -24071, 10, -4 },
              { -1202, 10, -3 },
              { 36, 10, -3 },
              { 11809, 10, -4 },
              { -8283, 10, -4 },
              { -14771, 10, -4 },
              { 21575, 10, -4 },
              { -572, 10, -4 },
              { 2004, 10, -4 },
              { 17121, 10, -4 },
              { -9214, 10, -4 },
              { -14172, 10, -4 },
              { 10529, 10, -4 },
              { -32077, 10, -4 },
              { -26169, 10, -4 },
              { -18655, 10, -4 },
              { 34102, 10, -4 }
            },
            y {
              { -17222, 10, -4 },
              { -12595, 10, -4 },
              { -474, 10, -3 },
              { -8357, 10, -4 },
              { 109, 10, -2 },
              { 9475, 10, -4 },
              { 507, 10, -3 },
              { 5605, 10, -4 },
              { 8975, 10, -4 },
              { 14128, 10, -4 },
              { -9002, 10, -4 },
              { -2237, 10, -4 },
              { 13808, 10, -4 },
              { -359, 10, -3 },
              { 18029, 10, -4 },
              { 24724, 10, -4 },
              { 12419, 10, -4 },
              { 18351, 10, -4 },
              { 914, 10, -3 },
              { 3315, 10, -4 },
              { -26443, 10, -4 },
              { -12087, 10, -4 }
            },
            z {
              { -8391, 10, -4 },
              { 13857, 10, -4 },
              { -12381, 10, -4 },
              { 9807, 10, -4 },
              { 11366, 10, -4 },
              { -933, 10, -3 },
              { -248, 10, -3 },
              { -1142, 10, -3 },
              { -1851, 10, -4 },
              { 9162, 10, -4 },
              { 218, 10, -3 },
              { -519, 10, -4 },
              { -18667, 10, -4 },
              { -17136, 10, -4 },
              { -4998, 10, -4 },
              { 6451, 10, -4 },
              { 18229, 10, -4 },
              { 16477, 10, -4 },
              { -3035, 10, -4 },
              { -17171, 10, -4 },
              { -5564, 10, -4 },
              { -11714, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F842B400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 184941, 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 { 55932, 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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                  "12897270 3 17314237833140741910",
                  "13024252 1 14490773242140633532",
                  "14128692 85 18264221372818136908",
                  "15310529 11 17168156606436526048",
                  "16945 1 18270111310405385701",
                  "20711983 138 18129948849731129190",
                  "21922407 69 14117515475797235478",
                  "23552423 10 18114746069561819804",
                  "29004967 10 17775280595018727128",
                  "369184 2 14261342531612753821",
                  "528886 8 17385437700471064888"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 21352, 10, -2 },
                  { 329, 10, -2 },
                  { 15, 10, -1 },
                  { 13, 10, -1 },
                  { 151, 10, -2 },
                  { 19, 10, -2 },
                  { -7, 10, -2 },
                  { 87, 10, -2 },
                  { 48, 10, -2 },
                  { -65, 10, -2 },
                  { -19, 10, -2 },
                  { -2, 10, -2 },
                  { 4, 10, -2 },
                  { 13, 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 { 441085, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1234, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              2,
              3,
              7,
              4,
              12,
              11,
              8,
              6,
              10,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.65",
          "10 0.27",
          "11 0.66",
          "12 0.66",
          "18 0.36",
          "19 0.36",
          "2 -0.57",
          "20 0.36",
          "21 0.5",
          "22 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.9",
          "6 -0.99",
          "7 0.33",
          "9 0.33"
        }
      },
      {
        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 { 3, 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 {
          "11",
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          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "3 1 2 11 anion",
          "3 3 4 12 anion",
          "5 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}