PC-Compounds ::= {
  {
    id {
      id cid 6325610
    },
    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,
        29,
        30,
        31,
        32,
        33,
        34
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        19,
        20,
        21,
        22,
        13,
        15,
        27,
        14,
        16,
        28,
        9,
        11,
        13,
        10,
        12,
        14,
        12,
        15,
        11,
        16,
        19,
        20,
        17,
        18,
        25,
        26,
        21,
        23,
        22,
        24,
        21,
        22,
        29,
        30,
        31,
        32,
        33,
        34
      },
      order {
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        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,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { 25924, 10, -4 },
              { -25924, 10, -4 },
              { 48495, 10, -4 },
              { -48495, 10, -4 },
              { 20173, 10, -4 },
              { -20173, 10, -4 },
              { 13039, 10, -4 },
              { -13039, 10, -4 },
              { 1136, 10, -4 },
              { -1136, 10, -4 },
              { 12205, 10, -4 },
              { -12204, 10, -4 },
              { 25029, 10, -4 },
              { -2503, 10, -3 },
              { 6301, 10, -4 },
              { -6301, 10, -4 },
              { 37215, 10, -4 },
              { -37215, 10, -4 },
              { 25046, 10, -4 },
              { -25046, 10, -4 },
              { 37889, 10, -4 },
              { -37889, 10, -4 },
              { 50075, 10, -4 },
              { -50074, 10, -4 },
              { 128, 10, -3 },
              { -1281, 10, -4 },
              { 25938, 10, -4 },
              { -25937, 10, -4 },
              { 48479, 10, -4 },
              { 55972, 10, -4 },
              { 55969, 10, -4 },
              { -55967, 10, -4 },
              { -48478, 10, -4 },
              { -55972, 10, -4 }
            },
            y {
              { -27737, 10, -4 },
              { 27738, 10, -4 },
              { -13488, 10, -4 },
              { 13487, 10, -4 },
              { 25988, 10, -4 },
              { -25988, 10, -4 },
              { 5073, 10, -4 },
              { -5073, 10, -4 },
              { 13848, 10, -4 },
              { -13848, 10, -4 },
              { -8297, 10, -4 },
              { 8297, 10, -4 },
              { 131, 10, -2 },
              { -131, 10, -2 },
              { 26287, 10, -4 },
              { -26287, 10, -4 },
              { 7606, 10, -4 },
              { -7605, 10, -4 },
              { -15553, 10, -4 },
              { 15554, 10, -4 },
              { -7381, 10, -4 },
              { 738, 10, -3 },
              { 15195, 10, -4 },
              { -15195, 10, -4 },
              { 35828, 10, -4 },
              { -35828, 10, -4 },
              { 34256, 10, -4 },
              { -34257, 10, -4 },
              { 26024, 10, -4 },
              { 12714, 10, -4 },
              { 12705, 10, -4 },
              { -127, 10, -2 },
              { -26023, 10, -4 },
              { -12719, 10, -4 }
            },
            z {
              { -1, 10, -3 },
              { 25, 10, -4 },
              { -6, 10, -4 },
              { -5, 10, -3 },
              { 3, 10, -4 },
              { 11, 10, -4 },
              { -4, 10, -4 },
              { -6, 10, -4 },
              { -2, 10, -4 },
              { -5, 10, -4 },
              { -6, 10, -4 },
              { -3, 10, -4 },
              { 2, 10, -4 },
              { 4, 10, -4 },
              { 2, 10, -4 },
              { 5, 10, -4 },
              { 2, 10, -4 },
              { 1, 10, -3 },
              { -4, 10, -4 },
              { 1, 10, -3 },
              { 0, 10, 0 },
              { -8, 10, -4 },
              { 8, 10, -4 },
              { 21, 10, -4 },
              { 6, 10, -4 },
              { 13, 10, -4 },
              { 1, 10, -3 },
              { 27, 10, -4 },
              { 13, 10, -4 },
              { -8877, 10, -4 },
              { 8891, 10, -4 },
              { 8905, 10, -4 },
              { 33, 10, -4 },
              { -8864, 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 "0060856A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1170264, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 66442, 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 15888840395626168071",
                  "10616163 171 18266743661029649766",
                  "10967382 1 18338797810287314022",
                  "1100329 8 17762336911923347672",
                  "11112241 14 16484697035222756976",
                  "11578080 2 17096909301097467406",
                  "12403259 226 18410851088242299305",
                  "12553582 1 18339352088701764734",
                  "12788726 201 17775016647614258696",
                  "12838862 33 18267284590474975180",
                  "13140716 1 17978511167210914120",
                  "13583140 156 14404906834546573951",
                  "138480 1 17906171754868650918",
                  "14223421 5 18338236084394297419",
                  "14790565 3 18195817258230383489",
                  "15042514 8 17183899169770101746",
                  "15196674 1 18410573989446418432",
                  "15442244 35 18410855456007339314",
                  "15536298 74 18342175566180020370",
                  "1601671 61 18410575115255604540",
                  "16945 1 18338517567934562310",
                  "17492 89 18411138013506602555",
                  "17804303 29 18411422821145092365",
                  "1813 80 17240198846351577724",
                  "19591789 44 18337953376804398090",
                  "200 152 18131348639765559309",
                  "20028762 73 18201716288885760959",
                  "20510252 161 18343303656404367161",
                  "20739085 24 18048625645204488489",
                  "21267235 1 18410864248027330030",
                  "21279426 13 18410575037418439135",
                  "21421861 104 17968929783006778330",
                  "221490 88 18336271222766311907",
                  "2334 1 18410855425768423431",
                  "23402539 116 18342730793497647527",
                  "23559900 14 18342172280815245912",
                  "23566358 2 18411981342865717710",
                  "238 59 16888315323991088565",
                  "2748010 2 18338798905472319623",
                  "3004659 81 18260832584140962062",
                  "335352 9 18410855421473456573",
                  "34934 24 18410851079683662466",
                  "350125 39 18410858776449881161",
                  "3680242 22 18119248367803635018",
                  "4214541 1 18410575080383961861",
                  "474 4 17531533204015928796",
                  "5104073 3 18410575088958047161",
                  "7364860 26 18340768264226612608",
                  "7832392 63 18411696603983133794",
                  "9709674 26 18411705404091821422",
                  "9981440 41 17181654507780567056"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46047, 10, -2 },
                  { 902, 10, -2 },
                  { 32, 10, -1 },
                  { 59, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 "2012.11.26"
                },
                value fval { 1077716, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2366, 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 {
          "24",
          "1 -0.57",
          "11 0.01",
          "12 0.01",
          "13 0.1",
          "14 0.1",
          "15 -0.05",
          "16 -0.05",
          "17 -0.12",
          "18 -0.12",
          "19 0.56",
          "2 -0.57",
          "20 0.56",
          "21 0.56",
          "22 0.56",
          "23 0.14",
          "24 0.14",
          "25 0.15",
          "26 0.15",
          "27 0.4",
          "28 0.4",
          "3 -0.57",
          "4 -0.57",
          "5 -0.6",
          "6 -0.6"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "5 5 7 9 13 15 rings",
          "5 6 8 10 14 16 rings",
          "6 7 11 13 17 19 21 rings",
          "6 7 8 9 10 11 12 rings",
          "6 8 12 14 18 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 249
    }
  }
}