PC-Compounds ::= {
  {
    id {
      id cid 53384792
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        30,
        31,
        33,
        33,
        33
      },
      aid2 {
        9,
        13,
        15,
        16,
        29,
        51,
        29,
        32,
        33,
        32,
        9,
        14,
        9,
        11,
        12,
        11,
        18,
        19,
        34,
        29,
        35,
        36,
        14,
        22,
        23,
        20,
        21,
        17,
        37,
        38,
        24,
        25,
        20,
        39,
        21,
        40,
        41,
        42,
        26,
        43,
        27,
        44,
        30,
        45,
        31,
        46,
        27,
        47,
        48,
        30,
        31,
        32,
        49,
        50,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 9,
        lbottom 12,
        right 11,
        rtop 10,
        rbottom 34,
        parity same,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { -47596, 10, -4 },
              { 20664, 10, -4 },
              { -80239, 10, -4 },
              { -63926, 10, -4 },
              { 90122, 10, -4 },
              { 863, 10, -2 },
              { -37113, 10, -4 },
              { -43968, 10, -4 },
              { -42349, 10, -4 },
              { -19475, 10, -4 },
              { -33686, 10, -4 },
              { -58157, 10, -4 },
              { -4252, 10, -3 },
              { -37141, 10, -4 },
              { 7504, 10, -4 },
              { 26489, 10, -4 },
              { 4101, 10, -3 },
              { -13161, 10, -4 },
              { -12297, 10, -4 },
              { 327, 10, -4 },
              { 1191, 10, -4 },
              { -43246, 10, -4 },
              { -32325, 10, -4 },
              { 44736, 10, -4 },
              { 5078, 10, -3 },
              { -38411, 10, -4 },
              { -33018, 10, -4 },
              { 68002, 10, -4 },
              { -67324, 10, -4 },
              { 58231, 10, -4 },
              { 64276, 10, -4 },
              { 82075, 10, -4 },
              { 104246, 10, -4 },
              { -35855, 10, -4 },
              { -62245, 10, -4 },
              { -5817, 10, -3 },
              { 21616, 10, -4 },
              { 25683, 10, -4 },
              { -18531, 10, -4 },
              { -17087, 10, -4 },
              { 456, 10, -3 },
              { 673, 10, -3 },
              { -47444, 10, -4 },
              { -2809, 10, -3 },
              { 37205, 10, -4 },
              { 48025, 10, -4 },
              { -38879, 10, -4 },
              { -29305, 10, -4 },
              { 60918, 10, -4 },
              { 7153, 10, -3 },
              { -8627, 10, -3 },
              { 109263, 10, -4 },
              { 106856, 10, -4 },
              { 107492, 10, -4 }
            },
            y {
              { 8162, 10, -4 },
              { -11171, 10, -4 },
              { -15802, 10, -4 },
              { -1436, 10, -3 },
              { -2651, 10, -4 },
              { 12959, 10, -4 },
              { 5532, 10, -4 },
              { -15137, 10, -4 },
              { -111, 10, -3 },
              { -2096, 10, -3 },
              { -24409, 10, -4 },
              { -20836, 10, -4 },
              { 2252, 10, -3 },
              { 19101, 10, -4 },
              { -14385, 10, -4 },
              { -3297, 10, -4 },
              { -11, 10, -2 },
              { -13287, 10, -4 },
              { -25347, 10, -4 },
              { -9998, 10, -4 },
              { -2206, 10, -3 },
              { 3585, 10, -3 },
              { 29406, 10, -4 },
              { 7995, 10, -4 },
              { -8148, 10, -4 },
              { 45855, 10, -4 },
              { 42697, 10, -4 },
              { 2992, 10, -4 },
              { -16614, 10, -4 },
              { 1004, 10, -3 },
              { -6101, 10, -4 },
              { 5115, 10, -4 },
              { -1452, 10, -4 },
              { -35055, 10, -4 },
              { -17324, 10, -4 },
              { -31793, 10, -4 },
              { 6521, 10, -4 },
              { -8436, 10, -4 },
              { -9876, 10, -4 },
              { -31327, 10, -4 },
              { -4, 10, -1 },
              { -255, 10, -2 },
              { 38389, 10, -4 },
              { 2705, 10, -3 },
              { 13534, 10, -4 },
              { -15282, 10, -4 },
              { 56238, 10, -4 },
              { 50613, 10, -4 },
              { 17169, 10, -4 },
              { -11813, 10, -4 },
              { -13171, 10, -4 },
              { -8217, 10, -4 },
              { -4345, 10, -4 },
              { 8788, 10, -4 }
            },
            z {
              { -1616, 10, -3 },
              { 2729, 10, -4 },
              { 1764, 10, -4 },
              { 17476, 10, -4 },
              { -3721, 10, -4 },
              { 1276, 10, -3 },
              { 7259, 10, -4 },
              { -3391, 10, -4 },
              { -2779, 10, -4 },
              { -1263, 10, -4 },
              { -2664, 10, -4 },
              { -5375, 10, -4 },
              { -8074, 10, -4 },
              { 437, 10, -3 },
              { 1415, 10, -4 },
              { -7648, 10, -4 },
              { -4567, 10, -4 },
              { -11052, 10, -4 },
              { 9865, 10, -4 },
              { -9713, 10, -4 },
              { 11205, 10, -4 },
              { -12429, 10, -4 },
              { 12732, 10, -4 },
              { 5331, 10, -4 },
              { -11598, 10, -4 },
              { -3961, 10, -4 },
              { 846, 10, -3 },
              { 1169, 10, -4 },
              { 5943, 10, -4 },
              { 8199, 10, -4 },
              { -8731, 10, -4 },
              { 4161, 10, -4 },
              { -171, 10, -3 },
              { -3023, 10, -4 },
              { -14916, 10, -4 },
              { -5647, 10, -4 },
              { -8318, 10, -4 },
              { -17315, 10, -4 },
              { -19869, 10, -4 },
              { 1758, 10, -3 },
              { -17694, 10, -4 },
              { 19896, 10, -4 },
              { -22114, 10, -4 },
              { 22455, 10, -4 },
              { 10875, 10, -4 },
              { -19321, 10, -4 },
              { -7141, 10, -4 },
              { 14911, 10, -4 },
              { 15951, 10, -4 },
              { -14454, 10, -4 },
              { 904, 10, -3 },
              { -8678, 10, -4 },
              { 8512, 10, -4 },
              { -378, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "032E965800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1005127, 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 { 50879, 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 {
                  "100830 39 18412261723132565916",
                  "10165383 225 16845860096810155719",
                  "10369192 42 17060345123868288351",
                  "10580692 12 18411418415453093530",
                  "10625338 86 18342451578586429184",
                  "10670039 82 18411133632375398289",
                  "10951579 204 18266478533516367092",
                  "11135609 187 18048027477485084933",
                  "11135926 11 15554448483775653126",
                  "11434127 23 18059007272596064005",
                  "11477941 20 18130210649705172765",
                  "12082328 90 16343714217897597946",
                  "12104220 1 18333734650011303483",
                  "12655364 131 16733531728745332866",
                  "12664476 115 18060136561516120904",
                  "12758862 11 18200591522913049018",
                  "13073987 5 18335420132353528126",
                  "13560911 43 18261672670474026649",
                  "13726171 33 18198628722969657361",
                  "13885169 127 18411699890397947910",
                  "14068700 675 18188773972137685285",
                  "14118638 360 18260825977674788890",
                  "14395042 24 18188506713988845353",
                  "14932701 244 18059864947974447057",
                  "15183329 4 17060614491332158958",
                  "15289351 153 18339069412258233946",
                  "15328684 2 18041263384686480408",
                  "15347590 135 18040444295911021259",
                  "15419008 47 17988641934221399169",
                  "18603816 31 12324241723921458883",
                  "19611394 137 17972328575644837795",
                  "20721686 146 15265961866308238163",
                  "21927370 108 18195247948295689895",
                  "22956985 138 17323251780633780163",
                  "25019877 29 17131567128141005631",
                  "3383291 50 18334860566570618435",
                  "4197921 191 18187933914830837340",
                  "437795 83 17703790289310710320",
                  "44802255 64 17775280573670953590",
                  "48014 12 18186804655953991133",
                  "484985 159 10015572871373006553",
                  "58083652 198 15864077598234927748",
                  "58902169 19 12967127246708726874",
                  "59521270 166 10519724275487554219",
                  "6201320 215 18271238323167843744"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64865, 10, -2 },
                  { 265, 10, -1 },
                  { 425, 10, -2 },
                  { 128, 10, -2 },
                  { 6674, 10, -2 },
                  { 527, 10, -2 },
                  { 1, 10, -2 },
                  { 204, 10, -2 },
                  { 152, 10, -2 },
                  { -109, 10, -1 },
                  { 5, 10, -1 },
                  { -77, 10, -2 },
                  { 18, 10, -2 },
                  { 161, 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 { 1402878, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3561, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              15,
              18,
              7,
              19,
              20,
              10,
              14,
              4,
              11,
              13,
              16,
              2,
              8,
              3,
              21,
              12,
              17,
              6,
              5,
              9,
              22
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.08",
          "10 0.03",
          "11 -0.18",
          "12 0.2",
          "13 0.04",
          "14 0.23",
          "15 0.08",
          "16 0.42",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "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 0.09",
          "29 0.66",
          "3 -0.65",
          "30 -0.15",
          "31 -0.15",
          "32 0.63",
          "33 0.28",
          "34 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.43",
          "50 0.15",
          "51 0.5",
          "6 -0.57",
          "7 -0.57",
          "8 -0.09",
          "9 0.33"
        }
      },
      {
        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 { 9, 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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 3 4 29 anion",
          "5 1 7 9 13 14 rings",
          "6 10 15 18 19 20 21 rings",
          "6 13 14 22 23 26 27 rings",
          "6 17 24 25 28 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}