PC-Compounds ::= {
  {
    id {
      id cid 3728
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18
      },
      element {
        i,
        i,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13
      },
      aid2 {
        8,
        10,
        7,
        18,
        6,
        13,
        6,
        8,
        9,
        7,
        10,
        11,
        12,
        14,
        11,
        15,
        13,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        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,
          17,
          18
        },
        conformers {
          {
            x {
              { 2829, 10, -4 },
              { -40359, 10, -4 },
              { -14543, 10, -4 },
              { 12072, 10, -4 },
              { 7506, 10, -4 },
              { 3285, 10, -4 },
              { -10398, 10, -4 },
              { -1943, 10, -4 },
              { 21278, 10, -4 },
              { -19794, 10, -4 },
              { -15565, 10, -4 },
              { 30356, 10, -4 },
              { 25277, 10, -4 },
              { 2541, 10, -3 },
              { -22901, 10, -4 },
              { 4104, 10, -3 },
              { 31895, 10, -4 },
              { -2427, 10, -3 }
            },
            y {
              { -36768, 10, -4 },
              { 3822, 10, -4 },
              { 23354, 10, -4 },
              { 17928, 10, -4 },
              { -5734, 10, -4 },
              { 7725, 10, -4 },
              { 10297, 10, -4 },
              { -16135, 10, -4 },
              { -833, 10, -3 },
              { -41, 10, -4 },
              { -13275, 10, -4 },
              { 2162, 10, -4 },
              { 14994, 10, -4 },
              { -18358, 10, -4 },
              { -21307, 10, -4 },
              { 344, 10, -4 },
              { 23593, 10, -4 },
              { 23479, 10, -4 }
            },
            z {
              { 0, 10, 0 },
              { 7, 10, -4 },
              { -4, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { -3, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { 2, 10, -4 },
              { 2, 10, -4 },
              { -1, 10, -4 },
              { 4, 10, -4 },
              { 4, 10, -4 },
              { -4, 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 "00000E9000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 401215, 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 { 30477, 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 {
                  "1 1 18410571751916533783",
                  "10967382 1 18410573959540104295",
                  "11471102 20 18410288078306652333",
                  "12423570 1 11640770452187969589",
                  "13140716 1 18410854399556382043",
                  "13380535 76 18409448089814187803",
                  "14251717 144 18411976949694500231",
                  "15309172 13 18411428327419643147",
                  "15442244 35 17692251838031230089",
                  "16945 1 18338234860487061895",
                  "193761 8 17834394519041382085",
                  "19591789 44 18338520849659549667",
                  "20645476 183 17897461689919517406",
                  "20645477 70 18263636278572740343",
                  "21501502 16 18122058964595666190",
                  "2334 1 18194402418798547523",
                  "23402539 116 18271232915239216678",
                  "23402655 69 18341037537966341173",
                  "23419403 2 15664982228306389265",
                  "23463225 33 18263077721779993130",
                  "23526114 1 17834677097830384951",
                  "23552423 10 18122066398999712111",
                  "241688 4 17257933689270564915",
                  "25 1 18335978692944707991",
                  "2748010 2 18265903629819471503",
                  "3071541 250 17907585722500493567",
                  "43471831 8 18337107848041524810",
                  "528886 8 18411414046584714625",
                  "54173680 148 18049724319614010050",
                  "7364860 26 18196088837554568483",
                  "81228 2 17689424306093492427"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 28055, 10, -2 },
                  { 48, 10, -1 },
                  { 333, 10, -2 },
                  { 66, 10, -2 },
                  { 349, 10, -2 },
                  { 323, 10, -2 },
                  { 0, 10, 0 },
                  { -188, 10, -2 },
                  { 0, 10, 0 },
                  { -127, 10, -2 },
                  { 0, 10, 0 },
                  { 8, 10, -2 },
                  { 11, 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 { 569898, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1699, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.08",
          "10 0.08",
          "11 -0.15",
          "12 -0.15",
          "13 0.16",
          "14 0.15",
          "15 0.15",
          "16 0.15",
          "17 0.15",
          "18 0.45",
          "2 -0.08",
          "3 -0.53",
          "4 -0.62",
          "6 0.31",
          "7 0.08",
          "8 0.08",
          "9 -0.15"
        }
      },
      {
        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 { 0, 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 {
          "6",
          "1 1 hydrophobe",
          "1 2 hydrophobe",
          "1 3 donor",
          "1 4 acceptor",
          "6 4 5 6 9 12 13 rings",
          "6 5 6 7 8 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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 3
    }
  }
}