PC-Compounds ::= {
  {
    id {
      id cid 21694
    },
    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,
        24,
        25,
        26,
        27,
        28
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19
      },
      aid2 {
        3,
        3,
        10,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        13,
        15,
        12,
        16,
        14,
        17,
        18,
        12,
        20,
        21,
        14,
        22,
        23,
        18,
        24,
        19,
        25,
        19,
        26,
        27,
        28
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        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,
          24,
          25,
          26,
          27,
          28
        },
        conformers {
          {
            x {
              { -46369, 10, -4 },
              { -33922, 10, -4 },
              { -35186, 10, -4 },
              { 676, 10, -4 },
              { 13759, 10, -4 },
              { -10557, 10, -4 },
              { -1145, 10, -4 },
              { 15579, 10, -4 },
              { 24991, 10, -4 },
              { -23441, 10, -4 },
              { -8559, 10, -4 },
              { 4333, 10, -4 },
              { 10102, 10, -4 },
              { 22993, 10, -4 },
              { -14157, 10, -4 },
              { 28592, 10, -4 },
              { 37875, 10, -4 },
              { -25214, 10, -4 },
              { 39648, 10, -4 },
              { -15754, 10, -4 },
              { 5537, 10, -4 },
              { 8947, 10, -4 },
              { 31483, 10, -4 },
              { -15793, 10, -4 },
              { 30237, 10, -4 },
              { 46663, 10, -4 },
              { -35044, 10, -4 },
              { 49677, 10, -4 }
            },
            y {
              { -1102, 10, -4 },
              { -19184, 10, -4 },
              { -6729, 10, -4 },
              { 441, 10, -3 },
              { -1034, 10, -4 },
              { -4185, 10, -4 },
              { 18436, 10, -4 },
              { -15059, 10, -4 },
              { 7562, 10, -4 },
              { 1357, 10, -4 },
              { -18056, 10, -4 },
              { -2342, 10, -3 },
              { 26796, 10, -4 },
              { 21433, 10, -4 },
              { 23669, 10, -4 },
              { -20292, 10, -4 },
              { 202, 10, -3 },
              { 15182, 10, -4 },
              { -11805, 10, -4 },
              { -26049, 10, -4 },
              { -34239, 10, -4 },
              { 37617, 10, -4 },
              { 28241, 10, -4 },
              { 34426, 10, -4 },
              { -31047, 10, -4 },
              { 8435, 10, -4 },
              { 19826, 10, -4 },
              { -15978, 10, -4 }
            },
            z {
              { -9, 10, -4 },
              { -5, 10, -4 },
              { -3, 10, -4 },
              { 2, 10, -4 },
              { 1, 10, -4 },
              { 4, 10, -4 },
              { 1, 10, -4 },
              { 1, 10, -4 },
              { -2, 10, -4 },
              { 5, 10, -4 },
              { 5, 10, -4 },
              { 4, 10, -4 },
              { -2, 10, -4 },
              { -3, 10, -4 },
              { 3, 10, -4 },
              { 0, 10, 0 },
              { -4, 10, -4 },
              { 5, 10, -4 },
              { -3, 10, -4 },
              { 12, 10, -4 },
              { 6, 10, -4 },
              { -2, 10, -4 },
              { -4, 10, -4 },
              { 2, 10, -4 },
              { 0, 10, 0 },
              { -6, 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 "000054BE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 830395, 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 { 35734, 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 {
                  "10411042 1 18266459797977821574",
                  "10967382 1 18338517572461800576",
                  "11132069 177 18266454313435829960",
                  "11471102 20 18410288133872091373",
                  "11578080 2 17314487289394984276",
                  "11680986 33 18192155003882506786",
                  "12011746 2 18410295804725932230",
                  "12403259 226 18409725157985524244",
                  "13140716 1 18050279560037455104",
                  "13221675 6 18411136943779423974",
                  "13583140 156 14261350198345804519",
                  "138480 1 18410574032565513572",
                  "14178342 30 18196081145547677776",
                  "14790565 3 17688318201601863340",
                  "15042514 8 17977660906006360834",
                  "15196674 1 18338517435207359492",
                  "15442244 35 18411702045479623760",
                  "15536298 74 18343301487435196408",
                  "16945 1 18338517546734168836",
                  "193761 8 17906452478178131302",
                  "19591789 44 18122347036505448119",
                  "200 152 18202555173301896445",
                  "20028762 73 18129942398807198671",
                  "20510252 161 18271805679541335416",
                  "20645477 70 18335412526203141703",
                  "20739085 24 18190486963651086081",
                  "20905425 154 18124596371281991454",
                  "21267235 1 18410865330037276782",
                  "21501502 16 18337958887331860904",
                  "221490 88 18335989773607196083",
                  "2334 1 18338797814798611116",
                  "23402539 116 18342165661806471310",
                  "23463225 33 18409449167803233436",
                  "23559900 14 18412257350824158152",
                  "2748010 2 18339075969813172292",
                  "2871803 45 18335978684185994279",
                  "335352 9 18266741286002360733",
                  "350125 39 18410296895416042648",
                  "5104073 3 18339641136059299032",
                  "7364860 26 18341611572592062552",
                  "8809292 202 18260553346140859115",
                  "9709674 26 18410579499953347382"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 37429, 10, -2 },
                  { 63, 10, -1 },
                  { 299, 10, -2 },
                  { 6, 10, -1 },
                  { 202, 10, -2 },
                  { 63, 10, -2 },
                  { 0, 10, 0 },
                  { -185, 10, -2 },
                  { 0, 10, 0 },
                  { -31, 10, -2 },
                  { 0, 10, 0 },
                  { -6, 10, -2 },
                  { 2, 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 { 873569, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1917, 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 "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 {
          "22",
          "1 -0.52",
          "10 0.13",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.52",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 0.91"
        }
      },
      {
        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 { 1, 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 {
          "7",
          "1 1 acceptor",
          "1 1 anion",
          "1 2 acceptor",
          "6 4 5 6 8 11 12 rings",
          "6 4 5 7 9 13 14 rings",
          "6 4 6 7 10 15 18 rings",
          "6 5 8 9 16 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}