PC-Compounds ::= {
  {
    id {
      id cid 44552616
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 9,
          value 13
        }
      },
      charge {
        {
          aid 2,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8
      },
      aid2 {
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        9,
        9,
        5,
        7,
        10,
        11,
        6,
        8,
        12,
        13,
        14,
        9,
        15,
        16
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 319, 10, -3 },
              { 27851, 10, -4 },
              { 21681, 10, -4 },
              { -5805, 10, -4 },
              { -19542, 10, -4 },
              { -25934, 10, -4 },
              { 4983, 10, -4 },
              { -25899, 10, -4 },
              { 19473, 10, -4 },
              { -4365, 10, -4 },
              { -4577, 10, -4 },
              { -27051, 10, -4 },
              { -35869, 10, -4 },
              { -19756, 10, -4 },
              { -21264, 10, -4 },
              { -35848, 10, -4 }
            },
            y {
              { -14491, 10, -4 },
              { -7839, 10, -4 },
              { 14044, 10, -4 },
              { 8128, 10, -4 },
              { 2012, 10, -4 },
              { 1109, 10, -4 },
              { -2415, 10, -4 },
              { -2161, 10, -4 },
              { 1614, 10, -4 },
              { 13283, 10, -4 },
              { 15534, 10, -4 },
              { 11094, 10, -4 },
              { -3478, 10, -4 },
              { -494, 10, -3 },
              { -1388, 10, -4 },
              { -6458, 10, -4 }
            },
            z {
              { -728, 10, -4 },
              { -847, 10, -4 },
              { 754, 10, -4 },
              { 1308, 10, -4 },
              { 669, 10, -4 },
              { -12891, 10, -4 },
              { 34, 10, -4 },
              { 11727, 10, -4 },
              { -27, 10, -4 },
              { 10879, 10, -4 },
              { -6669, 10, -4 },
              { -17238, 10, -4 },
              { -12473, 10, -4 },
              { -19608, 10, -4 },
              { 21507, 10, -4 },
              { 11253, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.01.21"
                },
                value sval "02A7D1A800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 75106, 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 { 20368, 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 {
                  "10857977 72 17531533190835653689",
                  "12716758 59 16733256864060659433",
                  "12897270 3 18335695023007632997",
                  "12932741 1 17894347778405260317",
                  "12932764 1 17240483606598253457",
                  "14325111 11 18411139155629448728",
                  "14390081 3 17749097881692791637",
                  "21040471 1 18339924938881889928",
                  "29004967 10 18334303054198150697",
                  "3248919 1 15554447383689258237",
                  "5084963 1 18411415120147190376"
                }
              },
              {
                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 },
                  { 431, 10, -2 },
                  { 11, 10, -1 },
                  { 96, 10, -2 },
                  { 38, 10, -2 },
                  { 1, 10, -2 },
                  { 6, 10, -2 },
                  { -5, 10, -2 },
                  { 1, 10, -1 },
                  { 52, 10, -2 },
                  { -1, 10, -2 },
                  { -93, 10, -2 },
                  { 1, 10, -2 },
                  { 26, 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 { 322195, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 102, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.01.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              6,
              5,
              2,
              7,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.57",
          "15 0.15",
          "16 0.15",
          "2 -0.9",
          "3 -0.9",
          "4 0.2",
          "5 -0.28",
          "6 0.14",
          "7 0.36",
          "8 -0.3",
          "9 0.95"
        }
      },
      {
        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 { 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 {
          "4",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 1,
      covalent-unit 1,
      tautomers 3
    }
  }
}