PC-Compounds ::= {
  {
    id {
      id cid 17429
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8
      },
      aid2 {
        8,
        6,
        7,
        8,
        4,
        5,
        9,
        10,
        6,
        11,
        12,
        7,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { 2804, 10, -3 },
              { 5918, 10, -4 },
              { -22235, 10, -4 },
              { -11818, 10, -4 },
              { -16468, 10, -4 },
              { 1035, 10, -4 },
              { -3548, 10, -4 },
              { 19077, 10, -4 },
              { -25562, 10, -4 },
              { -31043, 10, -4 },
              { -9572, 10, -4 },
              { -15879, 10, -4 },
              { -23815, 10, -4 },
              { -14451, 10, -4 },
              { 8678, 10, -4 },
              { -755, 10, -4 },
              { -5577, 10, -4 },
              { 919, 10, -4 },
              { 21034, 10, -4 }
            },
            y {
              { 3535, 10, -4 },
              { -2454, 10, -4 },
              { 2961, 10, -4 },
              { 13942, 10, -4 },
              { -10789, 10, -4 },
              { 10969, 10, -4 },
              { -13416, 10, -4 },
              { -4749, 10, -4 },
              { 3075, 10, -4 },
              { 4922, 10, -4 },
              { 14674, 10, -4 },
              { 23622, 10, -4 },
              { -18589, 10, -4 },
              { -11269, 10, -4 },
              { 18427, 10, -4 },
              { 11436, 10, -4 },
              { -1422, 10, -3 },
              { -22873, 10, -4 },
              { -15433, 10, -4 }
            },
            z {
              { -2717, 10, -4 },
              { 2074, 10, -4 },
              { -412, 10, -4 },
              { -2579, 10, -4 },
              { -3791, 10, -4 },
              { 5087, 10, -4 },
              { 3891, 10, -4 },
              { -1552, 10, -4 },
              { 10039, 10, -4 },
              { -6627, 10, -4 },
              { -13294, 10, -4 },
              { 551, 10, -4 },
              { -1518, 10, -4 },
              { -14565, 10, -4 },
              { 267, 10, -3 },
              { 15893, 10, -4 },
              { 14634, 10, -4 },
              { 65, 10, -3 },
              { -3425, 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 "0000441500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2729, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 10148, 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 {
                  "12897270 3 18412826889024945764",
                  "16714656 1 18411139125717541517",
                  "18185500 45 18336257951417606867",
                  "21040471 1 18195517095807951401",
                  "21293036 1 18337098034494447125",
                  "23552423 10 18262519174120869626",
                  "29004967 10 16559030489037646754"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 15379, 10, -2 },
                  { 308, 10, -2 },
                  { 147, 10, -2 },
                  { 69, 10, -2 },
                  { 156, 10, -2 },
                  { 2, 10, -2 },
                  { 2, 10, -2 },
                  { 12, 10, -2 },
                  { -5, 10, -1 },
                  { -49, 10, -2 },
                  { 4, 10, -2 },
                  { -4, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 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 { 29525, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 926, 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 "2010.05.05"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "6",
          "1 -0.57",
          "19 0.06",
          "2 -0.66",
          "6 0.3",
          "7 0.3",
          "8 0.57"
        }
      },
      {
        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 { 22, 10, -1 }
      },
      {
        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 {
          "2",
          "1 1 acceptor",
          "6 2 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      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
    }
  }
}