PC-Compounds ::= {
  {
    id {
      id cid 12049468
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        br,
        br,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        10
      },
      aid2 {
        7,
        9,
        5,
        14,
        11,
        7,
        8,
        9,
        10,
        11,
        10,
        9,
        12,
        13
      },
      order {
        single,
        single,
        single,
        single,
        triple,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { -2889, 10, -3 },
              { 21957, 10, -4 },
              { -28909, 10, -4 },
              { 33361, 10, -4 },
              { -16353, 10, -4 },
              { 9601, 10, -4 },
              { -14294, 10, -4 },
              { -5434, 10, -4 },
              { 7542, 10, -4 },
              { -1318, 10, -4 },
              { 22737, 10, -4 },
              { -7085, 10, -4 },
              { 292, 10, -4 },
              { -28289, 10, -4 }
            },
            y {
              { 19357, 10, -4 },
              { -22485, 10, -4 },
              { -11838, 10, -4 },
              { 14031, 10, -4 },
              { -6528, 10, -4 },
              { 3702, 10, -4 },
              { 7268, 10, -4 },
              { -15209, 10, -4 },
              { -10094, 10, -4 },
              { 12383, 10, -4 },
              { 9412, 10, -4 },
              { -25961, 10, -4 },
              { 2315, 10, -3 },
              { -21543, 10, -4 }
            },
            z {
              { 6, 10, -4 },
              { 7, 10, -4 },
              { -17, 10, -4 },
              { -11, 10, -4 },
              { 1, 10, -4 },
              { 4, 10, -4 },
              { 3, 10, -4 },
              { 2, 10, -4 },
              { 3, 10, -4 },
              { 5, 10, -4 },
              { -4, 10, -4 },
              { 0, 10, 0 },
              { 5, 10, -4 },
              { -17, 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 "00B7DC3C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 212996, 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 { 25371, 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 {
                  "12423570 1 11489717345730122236",
                  "13380535 21 18338245877009604361",
                  "13380535 76 18409724045514998625",
                  "14325111 11 18410855477598473636",
                  "14648413 74 18266180539124536386",
                  "14897335 6 18339354180535779029",
                  "15219456 202 18410295774349891938",
                  "16945 1 18266740366567986183",
                  "193761 8 18410856516774694535",
                  "19973954 147 18410855412909966779",
                  "20510252 161 18199472245313065432",
                  "20511035 2 18128800963549036222",
                  "21040471 1 18410856559639964960",
                  "21501502 16 18411416176793651671",
                  "2334 1 18410573980983168835",
                  "23402655 69 18341315723013894997",
                  "23463225 33 18334287678594928680",
                  "23526114 1 18411700950410792790",
                  "23552423 10 18334859381211995470",
                  "2748010 2 18410015394727082919",
                  "5084963 1 17986960849730473504",
                  "53812653 166 18343862238165253209",
                  "68250623 7 18411420570545390359",
                  "7364860 26 18270117912139365206"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 22741, 10, -2 },
                  { 463, 10, -2 },
                  { 24, 10, -1 },
                  { 63, 10, -2 },
                  { 76, 10, -2 },
                  { 14, 10, -2 },
                  { 0, 10, 0 },
                  { -11, 10, -1 },
                  { 0, 10, 0 },
                  { -87, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 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 { 449579, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1407, 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 {
          "14",
          "1 -0.11",
          "10 -0.15",
          "11 0.48",
          "12 0.15",
          "13 0.15",
          "14 0.45",
          "2 -0.11",
          "3 -0.53",
          "4 -0.56",
          "5 0.08",
          "6 0.07",
          "7 0.11",
          "8 -0.15",
          "9 0.11"
        }
      },
      {
        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 {
          "5",
          "1 1 hydrophobe",
          "1 2 hydrophobe",
          "1 3 donor",
          "1 4 acceptor",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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
    }
  }
}