PC-Compounds ::= {
  {
    id {
      id cid 6853
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13
      },
      aid2 {
        2,
        3,
        14,
        15,
        4,
        6,
        5,
        7,
        5,
        8,
        9,
        10,
        16,
        11,
        17,
        12,
        18,
        13,
        19,
        12,
        20,
        13,
        21,
        22,
        23
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          20,
          21,
          22,
          23
        },
        conformers {
          {
            x {
              { 0, 10, 0 },
              { 11749, 10, -4 },
              { -11749, 10, -4 },
              { 7236, 10, -4 },
              { -7236, 10, -4 },
              { 25239, 10, -4 },
              { -25239, 10, -4 },
              { 16292, 10, -4 },
              { -16292, 10, -4 },
              { 34367, 10, -4 },
              { -34367, 10, -4 },
              { 29938, 10, -4 },
              { -29939, 10, -4 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 2867, 10, -3 },
              { -2867, 10, -3 },
              { 13027, 10, -4 },
              { -13027, 10, -4 },
              { 45031, 10, -4 },
              { -45031, 10, -4 },
              { 37239, 10, -4 },
              { -37239, 10, -4 }
            },
            y {
              { 18432, 10, -4 },
              { 8877, 10, -4 },
              { 8876, 10, -4 },
              { -4513, 10, -4 },
              { -4513, 10, -4 },
              { 11959, 10, -4 },
              { 11959, 10, -4 },
              { -14991, 10, -4 },
              { -1499, 10, -3 },
              { 1396, 10, -4 },
              { 1395, 10, -4 },
              { -11945, 10, -4 },
              { -11944, 10, -4 },
              { 24566, 10, -4 },
              { 24581, 10, -4 },
              { 22245, 10, -4 },
              { 22245, 10, -4 },
              { -25337, 10, -4 },
              { -25336, 10, -4 },
              { 3493, 10, -4 },
              { 3493, 10, -4 },
              { -19998, 10, -4 },
              { -19997, 10, -4 }
            },
            z {
              { 3, 10, -4 },
              { -6, 10, -4 },
              { -3, 10, -4 },
              { -8, 10, -4 },
              { -6, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { -2, 10, -4 },
              { -4, 10, -4 },
              { 7, 10, -4 },
              { 5, 10, -4 },
              { 7, 10, -4 },
              { 7, 10, -4 },
              { 906, 10, -3 },
              { -9044, 10, -4 },
              { 4, 10, -4 },
              { 4, 10, -4 },
              { -1, 10, -4 },
              { -5, 10, -4 },
              { 14, 10, -4 },
              { 1, 10, -3 },
              { 13, 10, -4 },
              { 11, 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 "00001AC500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 446203, 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 { 15388, 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 {
                  "10608611 8 18410851066377066213",
                  "10967382 1 18410575119038732486",
                  "11132069 177 18411411817507302464",
                  "11471102 20 18410288112212690573",
                  "11769659 78 18410568487593500642",
                  "12032990 46 18410580582221419171",
                  "12382932 28 18413387622569507560",
                  "12491281 212 18341063920984998369",
                  "13221675 6 18410575088963457382",
                  "13296908 3 18410295808720426667",
                  "13380535 76 18410572885640252103",
                  "14144814 61 18411419501061344187",
                  "14325111 11 18410855464423323969",
                  "15196674 1 18410855460128226758",
                  "15219456 202 18411698785551960224",
                  "15442244 35 18195246620326920834",
                  "15536298 74 18343302574383610664",
                  "16945 1 18410573985151633028",
                  "17844478 74 17967822634716139669",
                  "18186145 218 17822007592657115159",
                  "193761 8 17329709821379954181",
                  "200 152 18060126666143553471",
                  "20201158 50 18410292505890569555",
                  "20645477 70 18411976932330385207",
                  "20871998 184 18202003239723500087",
                  "21267235 1 18410583885051484163",
                  "21501502 16 18410856563934782852",
                  "21501925 9 18410000048977745938",
                  "2334 1 18410574015226797698",
                  "23402539 116 18201991102425418421",
                  "23402655 69 18341320116411991285",
                  "23463225 33 18409166601894241142",
                  "23552423 10 18261113001627237982",
                  "23559900 14 18269269068051999434",
                  "2748010 2 18411135839898781134",
                  "3312278 4 18411422821028839992",
                  "5104073 3 18410855468723372144",
                  "528886 8 18411414020788602034",
                  "53812653 166 18271802475432428976",
                  "57096353 35 18338237196801390110",
                  "63268167 104 18411704291784540481",
                  "69090 78 18342170060222020015",
                  "7364860 26 18269837686792734224",
                  "8809292 202 18261116291572641706",
                  "9709674 26 18411704296037835758"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 26753, 10, -2 },
                  { 549, 10, -2 },
                  { 182, 10, -2 },
                  { 62, 10, -2 },
                  { 0, 10, 0 },
                  { 6, 10, -2 },
                  { 0, 10, 0 },
                  { -68, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 { 603988, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1318, 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 {
          "19",
          "1 0.29",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.14",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "3 -0.14",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
          "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 { 2, 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 {
          "3",
          "5 1 2 3 4 5 rings",
          "6 2 4 6 8 10 12 rings",
          "6 3 5 7 9 11 13 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 1
    }
  }
}