PC-Compounds ::= {
  {
    id {
      id cid 51379810
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        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 4,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        12,
        12,
        13,
        13,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        11,
        15,
        21,
        9,
        14,
        7,
        9,
        11,
        11,
        14,
        12,
        13,
        9,
        10,
        14,
        15,
        22,
        16,
        23,
        17,
        24,
        19,
        18,
        25,
        18,
        26,
        27,
        20,
        28,
        21,
        29,
        30
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 9,
        lbottom 14,
        right 10,
        rtop 22,
        rbottom 15,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 21068, 10, -4 },
              { -39674, 10, -4 },
              { 5903, 10, -4 },
              { -24065, 10, -4 },
              { 13461, 10, -4 },
              { -2314, 10, -4 },
              { 2715, 10, -3 },
              { -10308, 10, -4 },
              { 3674, 10, -4 },
              { -19991, 10, -4 },
              { 10327, 10, -4 },
              { 31198, 10, -4 },
              { 36325, 10, -4 },
              { -12255, 10, -4 },
              { -34375, 10, -4 },
              { 4442, 10, -3 },
              { 49547, 10, -4 },
              { 53594, 10, -4 },
              { -44239, 10, -4 },
              { -56379, 10, -4 },
              { -53067, 10, -4 },
              { -17553, 10, -4 },
              { 242, 10, -2 },
              { 33306, 10, -4 },
              { 47578, 10, -4 },
              { 56681, 10, -4 },
              { 63888, 10, -4 },
              { -42924, 10, -4 },
              { -663, 10, -2 },
              { -5877, 10, -3 }
            },
            y {
              { 28626, 10, -4 },
              { 109, 10, -4 },
              { -1865, 10, -3 },
              { 15866, 10, -4 },
              { 3201, 10, -4 },
              { 21453, 10, -4 },
              { -139, 10, -3 },
              { -1518, 10, -4 },
              { -6772, 10, -4 },
              { -10698, 10, -4 },
              { 17036, 10, -4 },
              { -10753, 10, -4 },
              { 3536, 10, -4 },
              { 13271, 10, -4 },
              { -7884, 10, -4 },
              { -15191, 10, -4 },
              { -9, 10, -2 },
              { -10265, 10, -4 },
              { -1255, 10, -3 },
              { -7076, 10, -4 },
              { 548, 10, -4 },
              { -21275, 10, -4 },
              { -14617, 10, -4 },
              { 10687, 10, -4 },
              { -22466, 10, -4 },
              { 2902, 10, -4 },
              { -13723, 10, -4 },
              { -19079, 10, -4 },
              { -8503, 10, -4 },
              { 6585, 10, -4 }
            },
            z {
              { -7956, 10, -4 },
              { -10346, 10, -4 },
              { 4495, 10, -4 },
              { 6258, 10, -4 },
              { 109, 10, -4 },
              { 1951, 10, -4 },
              { -133, 10, -4 },
              { 1835, 10, -4 },
              { 2186, 10, -4 },
              { 39, 10, -4 },
              { -1447, 10, -4 },
              { -9647, 10, -4 },
              { 9147, 10, -4 },
              { 3359, 10, -4 },
              { -717, 10, -4 },
              { -988, 10, -3 },
              { 8914, 10, -4 },
              { -6, 10, -2 },
              { 766, 10, -3 },
              { 2867, 10, -4 },
              { -8094, 10, -4 },
              { -631, 10, -4 },
              { -17013, 10, -4 },
              { 16757, 10, -4 },
              { -17301, 10, -4 },
              { 16167, 10, -4 },
              { -778, 10, -4 },
              { 16176, 10, -4 },
              { 6898, 10, -4 },
              { -15001, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030FFE6200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 951365, 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 { 30448, 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 {
                  "11796584 16 17022902354395254210",
                  "12166972 35 17676210152423726254",
                  "12236239 1 17312819364747202594",
                  "12403259 118 12895070712963822635",
                  "12616971 3 18342460391626964919",
                  "12623949 98 17346048766386013262",
                  "13140716 1 18194682794058032387",
                  "13533116 47 18131069372222924872",
                  "13544653 18 18060702783860088088",
                  "13675066 3 18341889748938697563",
                  "13862211 1 18410288107849632147",
                  "15099037 51 18408885152793193127",
                  "15163728 17 15867473031712202348",
                  "15196674 1 18411983546237005984",
                  "15788980 27 18412260662233244487",
                  "15848700 24 18412263922171223532",
                  "15848702 151 17989212516336940478",
                  "17349148 13 18341896298452561512",
                  "17357779 13 18338504275058611748",
                  "17844677 252 18187087278018908293",
                  "1813 80 18260554402950681916",
                  "18186145 218 17749661995793112711",
                  "18222031 100 18409730651712750532",
                  "19141452 34 17846494863601643751",
                  "193927 3 18411149029738052745",
                  "200 152 18131067126081291563",
                  "20028762 73 18272368732485106615",
                  "20612939 158 18334579087720615061",
                  "20645477 70 18335984276159573493",
                  "21029758 11 18341892995696804440",
                  "21033648 29 17774704390643243745",
                  "21033650 10 16589721024091816950",
                  "21236236 1 18201158746258631057",
                  "21267235 1 18411708676956835339",
                  "21279426 13 18265048025152739439",
                  "221490 88 18190187969228078603",
                  "22182313 1 18189030110375108836",
                  "22224240 67 17703214214248079010",
                  "23175994 123 18409450306354753733",
                  "23402539 116 18271799133847769271",
                  "23536379 177 15864065455666178459",
                  "23557571 272 17846223219820533760",
                  "23559900 14 18339079401687253144",
                  "23569914 152 16904386816655283335",
                  "25147074 1 18268169645769775944",
                  "2871803 45 18410573946887460406",
                  "3004659 81 18186241740633977732",
                  "3009799 131 18409157801611883341",
                  "314173 85 18343869904655171321",
                  "335352 9 18409729565207298847",
                  "3411729 13 17970625419105935860",
                  "350125 39 18409731776472657241",
                  "5104073 3 18264776626628066257",
                  "542803 24 14273453669731460199",
                  "59755656 215 18336547114787522654",
                  "633830 44 17895746426437572527",
                  "7364860 26 18268996556535158344",
                  "7495541 125 17313107496458835819",
                  "8863177 126 17678755650733660795",
                  "9709674 26 18117561949279962539",
                  "9971528 1 18343863333640051368",
                  "9981440 41 17402605745816575144"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40845, 10, -2 },
                  { 1192, 10, -2 },
                  { 217, 10, -2 },
                  { 95, 10, -2 },
                  { 543, 10, -2 },
                  { 153, 10, -2 },
                  { 8, 10, -2 },
                  { -507, 10, -2 },
                  { 45, 10, -2 },
                  { -123, 10, -2 },
                  { 29, 10, -2 },
                  { -29, 10, -2 },
                  { -3, 10, -2 },
                  { 39, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 888493, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2237, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.09.21"
            },
            value ivec {
              1,
              2,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.38",
          "10 -0.11",
          "11 0.65",
          "12 -0.15",
          "13 -0.15",
          "14 0.3",
          "15 0.09",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.28",
          "20 -0.15",
          "21 -0.01",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "4 -0.86",
          "5 -0.24",
          "6 -0.66",
          "7 0.12",
          "8 0.03",
          "9 0.62"
        }
      },
      {
        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 { 22, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "5 2 15 19 20 21 rings",
          "6 5 6 8 9 11 14 rings",
          "6 7 12 13 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}