PC-Compounds ::= {
  {
    id {
      id cid 6603697
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6
      },
      aid2 {
        7,
        14,
        7,
        4,
        12,
        13,
        5,
        8,
        9,
        6,
        10,
        7,
        11
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 4,
        lbottom 10,
        right 6,
        rtop 7,
        rbottom 11,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 25103, 10, -4 },
              { 11078, 10, -4 },
              { -2936, 10, -3 },
              { -16065, 10, -4 },
              { -8889, 10, -4 },
              { 4461, 10, -4 },
              { 13672, 10, -4 },
              { -10724, 10, -4 },
              { -17204, 10, -4 },
              { -1479, 10, -3 },
              { 8999, 10, -4 },
              { -28498, 10, -4 },
              { -34158, 10, -4 },
              { 31117, 10, -4 }
            },
            y {
              { 2349, 10, -4 },
              { -12904, 10, -4 },
              { -2291, 10, -4 },
              { -4315, 10, -4 },
              { 8703, 10, -4 },
              { 9867, 10, -4 },
              { -1408, 10, -4 },
              { -11043, 10, -4 },
              { -9281, 10, -4 },
              { 17604, 10, -4 },
              { 19649, 10, -4 },
              { 1053, 10, -4 },
              { -11267, 10, -4 },
              { -5245, 10, -4 }
            },
            z {
              { 5881, 10, -4 },
              { -3512, 10, -4 },
              { 4657, 10, -4 },
              { -1015, 10, -4 },
              { -306, 10, -3 },
              { -2694, 10, -4 },
              { -256, 10, -4 },
              { 5745, 10, -4 },
              { -1071, 10, -3 },
              { -5108, 10, -4 },
              { -3972, 10, -4 },
              { 14251, 10, -4 },
              { 5259, 10, -4 },
              { 7434, 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 "0064C3B100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 113414, 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 { 25429, 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 18336536196441852065",
                  "139733 1 10447926170103022341",
                  "14390081 3 10159699071290958187",
                  "20096714 4 9727628401796678549",
                  "20711978 78 17702663220449544166",
                  "24536 1 18196356031806899740",
                  "29004967 10 18408042909489909849",
                  "5460574 1 9727638306117850533"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12734, 10, -2 },
                  { 338, 10, -2 },
                  { 109, 10, -2 },
                  { 68, 10, -2 },
                  { 109, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { 51, 10, -2 },
                  { 82, 10, -2 },
                  { -13, 10, -2 },
                  { -14, 10, -2 },
                  { -3, 10, -2 },
                  { -1, 10, -2 },
                  { 14, 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 { 235738, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 799, 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 "2012.02.08"
            },
            value ivec {
              1,
              7,
              8,
              2,
              9,
              3,
              10,
              4,
              6,
              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 {
          "12",
          "1 -0.65",
          "10 0.15",
          "11 0.15",
          "12 0.36",
          "13 0.36",
          "14 0.5",
          "2 -0.57",
          "3 -0.99",
          "4 0.41",
          "5 -0.29",
          "6 -0.14",
          "7 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 { 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 cation",
          "1 3 donor",
          "3 1 2 7 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}