PC-Compounds ::= {
  {
    id {
      id cid 6128
    },
    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,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      element {
        o,
        o,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20
      },
      aid2 {
        13,
        21,
        4,
        5,
        10,
        22,
        7,
        8,
        23,
        6,
        11,
        24,
        9,
        13,
        17,
        12,
        16,
        18,
        9,
        25,
        26,
        27,
        28,
        14,
        29,
        30,
        15,
        31,
        32,
        14,
        20,
        15,
        33,
        34,
        35,
        36,
        19,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        21,
        45,
        46,
        21,
        47
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 10,
        bottom 5,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 7,
        bottom 8,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 11,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 13,
        bottom 9,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 16,
        bottom 12,
        below 18,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { -49441, 10, -4 },
              { 55582, 10, -4 },
              { -6332, 10, -4 },
              { 1972, 10, -4 },
              { -20218, 10, -4 },
              { -27776, 10, -4 },
              { 16677, 10, -4 },
              { -568, 10, -3 },
              { -20198, 10, -4 },
              { 926, 10, -4 },
              { -30274, 10, -4 },
              { 23124, 10, -4 },
              { -41178, 10, -4 },
              { 14888, 10, -4 },
              { -43245, 10, -4 },
              { 24769, 10, -4 },
              { -30371, 10, -4 },
              { 16984, 10, -4 },
              { 39822, 10, -4 },
              { 35522, 10, -4 },
              { 44447, 10, -4 },
              { -7373, 10, -4 },
              { 2905, 10, -4 },
              { -18637, 10, -4 },
              { -5768, 10, -4 },
              { -472, 10, -4 },
              { -20154, 10, -4 },
              { -25211, 10, -4 },
              { -4739, 10, -4 },
              { 1611, 10, -4 },
              { -27501, 10, -4 },
              { -31408, 10, -4 },
              { 1411, 10, -3 },
              { 1979, 10, -3 },
              { -44267, 10, -4 },
              { -52006, 10, -4 },
              { 22555, 10, -4 },
              { 21716, 10, -4 },
              { -36374, 10, -4 },
              { -36017, 10, -4 },
              { -21163, 10, -4 },
              { 10319, 10, -4 },
              { 14011, 10, -4 },
              { 27039, 10, -4 },
              { 44803, 10, -4 },
              { 42887, 10, -4 },
              { 39703, 10, -4 }
            },
            y {
              { -10694, 10, -4 },
              { 1496, 10, -4 },
              { 7753, 10, -4 },
              { -4487, 10, -4 },
              { 7137, 10, -4 },
              { -5708, 10, -4 },
              { -4669, 10, -4 },
              { -17904, 10, -4 },
              { -17559, 10, -4 },
              { 2081, 10, -3 },
              { 18316, 10, -4 },
              { 9105, 10, -4 },
              { -2402, 10, -4 },
              { 21114, 10, -4 },
              { 12615, 10, -4 },
              { -15514, 10, -4 },
              { -7623, 10, -4 },
              { -7957, 10, -4 },
              { -14287, 10, -4 },
              { 10952, 10, -4 },
              { -495, 10, -4 },
              { 7299, 10, -4 },
              { -3155, 10, -4 },
              { 7045, 10, -4 },
              { -20768, 10, -4 },
              { -25937, 10, -4 },
              { -16981, 10, -4 },
              { -26993, 10, -4 },
              { 29394, 10, -4 },
              { 22001, 10, -4 },
              { 27682, 10, -4 },
              { 20392, 10, -4 },
              { 21382, 10, -4 },
              { 30474, 10, -4 },
              { 15313, 10, -4 },
              { 15778, 10, -4 },
              { -14793, 10, -4 },
              { -25573, 10, -4 },
              { 482, 10, -4 },
              { -16869, 10, -4 },
              { -8305, 10, -4 },
              { -1493, 10, -4 },
              { -18316, 10, -4 },
              { -6701, 10, -4 },
              { -21578, 10, -4 },
              { -16257, 10, -4 },
              { 20862, 10, -4 }
            },
            z {
              { -8762, 10, -4 },
              { -10388, 10, -4 },
              { 3577, 10, -4 },
              { -1473, 10, -4 },
              { -2841, 10, -4 },
              { 112, 10, -3 },
              { 4229, 10, -4 },
              { 363, 10, -4 },
              { -4762, 10, -4 },
              { 13, 10, -3 },
              { -308, 10, -4 },
              { 2197, 10, -4 },
              { -5195, 10, -4 },
              { 6219, 10, -4 },
              { -6239, 10, -4 },
              { -3464, 10, -4 },
              { 16177, 10, -4 },
              { 19327, 10, -4 },
              { -1692, 10, -4 },
              { -264, 10, -3 },
              { -5574, 10, -4 },
              { 14473, 10, -4 },
              { -12378, 10, -4 },
              { -13768, 10, -4 },
              { 10929, 10, -4 },
              { -4964, 10, -4 },
              { -15725, 10, -4 },
              { -2274, 10, -4 },
              { 3921, 10, -4 },
              { -10761, 10, -4 },
              { -5245, 10, -4 },
              { 10386, 10, -4 },
              { 17158, 10, -4 },
              { 3268, 10, -4 },
              { -1679, 10, -3 },
              { -538, 10, -4 },
              { -14206, 10, -4 },
              { -339, 10, -4 },
              { 20447, 10, -4 },
              { 17895, 10, -4 },
              { 22027, 10, -4 },
              { 2512, 10, -3 },
              { 21263, 10, -4 },
              { 23514, 10, -4 },
              { -8178, 10, -4 },
              { 8627, 10, -4 },
              { -4056, 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 "000017F000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 593303, 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 { 30544, 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 {
                  "10366900 7 18040431122728839217",
                  "10498660 4 18261385611965887069",
                  "10759866 29 17822849758677003688",
                  "10967382 1 18411979178191624562",
                  "11132069 177 18341043099257717312",
                  "11471102 20 18412543236652803172",
                  "12011746 2 18408881841478610949",
                  "12236239 1 17967811631194517666",
                  "12403259 226 18270673281628697777",
                  "12403259 415 18411409618938136669",
                  "12788726 201 18196369217399340177",
                  "13221675 6 18409447020156055282",
                  "13224815 77 18040435494657419297",
                  "14790565 3 17837220272389224617",
                  "15099037 51 18412544292882494231",
                  "15196674 1 18411698764071907581",
                  "15238133 3 17969486148247976256",
                  "15536298 74 18272364317184093416",
                  "1601671 61 18411418371585457844",
                  "16752209 62 18340477877140132305",
                  "16945 1 18266739267040586313",
                  "17349148 13 17346598595008258823",
                  "17804303 29 18342457053925900221",
                  "1813 80 13758082900548983344",
                  "18186145 218 18115015334410705517",
                  "19862831 5 18409728452151561272",
                  "200 152 17918273151589196349",
                  "20645477 70 18339917211945814580",
                  "20871999 31 18409730651164156967",
                  "21267235 1 18412834598243569031",
                  "21637258 2 15769499721322031724",
                  "221357 26 18413384341668368949",
                  "221490 88 18266181814655807858",
                  "22393880 68 18337379496475661405",
                  "23175994 123 16917074360395497328",
                  "23402539 116 18342735187639321612",
                  "23402655 69 18409451362795298428",
                  "23493267 7 18040718064856091515",
                  "23559900 14 18201147845109530768",
                  "2748010 2 18409719677712905497",
                  "2838139 119 16226626211845005532",
                  "2871803 45 18334008402124729660",
                  "296302 2 15140680284557860808",
                  "3004659 81 18262239911785539638",
                  "3286 77 16558742421117526859",
                  "335352 9 18267864977968874677",
                  "34934 24 18411131450990798168",
                  "350125 39 18411984633670957265",
                  "4280585 95 17406843882575105278",
                  "4340502 62 16443355230044831097",
                  "474 4 17313111894895718004",
                  "4921388 177 16515697666487766643",
                  "4990 188 18273217482477908148",
                  "5104073 3 18411135818434520912",
                  "633830 44 17821728377328808124",
                  "7364860 26 18200868612337753280",
                  "9709674 26 18338510975592435579"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 42043, 10, -2 },
                  { 931, 10, -2 },
                  { 21, 10, -1 },
                  { 109, 10, -2 },
                  { 157, 10, -2 },
                  { 41, 10, -2 },
                  { 46, 10, -2 },
                  { -46, 10, -2 },
                  { -298, 10, -2 },
                  { -23, 10, -2 },
                  { 1, 10, -2 },
                  { -1, 10, -2 },
                  { -24, 10, -2 },
                  { 9, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 907882, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2294, 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 {
          "12",
          "1 -0.57",
          "12 -0.28",
          "13 0.45",
          "14 0.14",
          "15 0.06",
          "19 0.06",
          "2 -0.57",
          "20 -0.14",
          "21 0.49",
          "47 0.15",
          "6 0.06",
          "7 0.14"
        }
      },
      {
        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 { 16, 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",
          "5 5 6 11 13 15 rings",
          "6 3 4 5 6 8 9 rings",
          "6 3 4 7 10 12 14 rings",
          "6 7 12 16 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}