PC-Compounds ::= {
  {
    id {
      id cid 10996
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        3,
        6,
        3,
        5,
        6,
        8,
        9,
        7,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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 {
              { -12349, 10, -4 },
              { -35083, 10, -4 },
              { -24124, 10, -4 },
              { 11595, 10, -4 },
              { 24205, 10, -4 },
              { -1016, 10, -4 },
              { 36772, 10, -4 },
              { 11517, 10, -4 },
              { 11501, 10, -4 },
              { 24145, 10, -4 },
              { 24424, 10, -4 },
              { -1134, 10, -4 },
              { -1238, 10, -4 },
              { 37019, 10, -4 },
              { 37308, 10, -4 },
              { 4568, 10, -3 }
            },
            y {
              { -367, 10, -3 },
              { -333, 10, -3 },
              { 4316, 10, -4 },
              { -3618, 10, -4 },
              { 4975, 10, -4 },
              { 4902, 10, -4 },
              { -3576, 10, -4 },
              { -10072, 10, -4 },
              { -10394, 10, -4 },
              { 11508, 10, -4 },
              { 11449, 10, -4 },
              { 11177, 10, -4 },
              { 11387, 10, -4 },
              { -9922, 10, -4 },
              { -10027, 10, -4 },
              { 2781, 10, -4 }
            },
            z {
              { -71, 10, -4 },
              { 78, 10, -4 },
              { 95, 10, -4 },
              { -223, 10, -4 },
              { -46, 10, -4 },
              { -46, 10, -4 },
              { 213, 10, -4 },
              { -9097, 10, -4 },
              { 8408, 10, -4 },
              { 8757, 10, -4 },
              { -8889, 10, -4 },
              { 8958, 10, -4 },
              { -8898, 10, -4 },
              { 9129, 10, -4 },
              { -8615, 10, -4 },
              { 322, 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 "00002AF400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -565, 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 { 5074, 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 {
                  "11062470 55 8646769997470765406",
                  "14325111 11 18410856564119399174",
                  "14390081 3 18343299266710459040",
                  "5460574 1 9223231844832574309"
                }
              },
              {
                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 },
                  { 614, 10, -2 },
                  { 75, 10, -2 },
                  { 58, 10, -2 },
                  { 125, 10, -2 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { -69, 10, -2 },
                  { -5, 10, -2 },
                  { -12, 10, -2 },
                  { 0, 10, 0 },
                  { -11, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 217321, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 862, 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,
              35,
              5,
              14,
              28,
              33,
              7,
              4,
              9,
              31,
              12,
              34,
              21,
              27,
              17,
              23,
              32,
              36,
              22,
              16,
              13,
              11,
              2,
              25,
              6,
              24,
              10,
              20,
              18,
              26,
              19,
              30,
              29,
              15,
              8,
              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 {
          "4",
          "1 -0.09",
          "2 -0.3",
          "3 0.12",
          "6 0.28"
        }
      },
      {
        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 { 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 {
          "1",
          "1 7 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}