PC-Compounds ::= {
  {
    id {
      id cid 5467645
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        28
      },
      aid2 {
        9,
        21,
        10,
        22,
        17,
        18,
        19,
        20,
        21,
        22,
        11,
        13,
        29,
        12,
        14,
        30,
        15,
        31,
        32,
        16,
        33,
        34,
        19,
        35,
        36,
        20,
        37,
        38,
        17,
        39,
        40,
        18,
        41,
        42,
        23,
        24,
        25,
        26,
        27,
        28,
        28,
        43,
        27,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        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,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 11,
        bottom 13,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 2,
        top 12,
        bottom 14,
        below 30,
        parity any,
        type tetrahedral
      },
      planar {
        left 23,
        ltop 17,
        lbottom 43,
        right 28,
        rtop 52,
        rbottom 22,
        parity opposite,
        type planar
      },
      planar {
        left 24,
        ltop 18,
        lbottom 44,
        right 27,
        rtop 51,
        rbottom 21,
        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,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 26296, 10, -4 },
              { -26274, 10, -4 },
              { 15823, 10, -4 },
              { -15805, 10, -4 },
              { 44236, 10, -4 },
              { -44226, 10, -4 },
              { 21142, 10, -4 },
              { -21218, 10, -4 },
              { 37883, 10, -4 },
              { -37866, 10, -4 },
              { 3991, 10, -3 },
              { -39903, 10, -4 },
              { 49938, 10, -4 },
              { -49919, 10, -4 },
              { 28804, 10, -4 },
              { -28805, 10, -4 },
              { 15978, 10, -4 },
              { -15973, 10, -4 },
              { 52513, 10, -4 },
              { -525, 10, -2 },
              { 18888, 10, -4 },
              { -18914, 10, -4 },
              { 3626, 10, -4 },
              { -3635, 10, -4 },
              { 66018, 10, -4 },
              { -66011, 10, -4 },
              { 7103, 10, -4 },
              { -7108, 10, -4 },
              { 36437, 10, -4 },
              { -36411, 10, -4 },
              { 49431, 10, -4 },
              { 40512, 10, -4 },
              { -49428, 10, -4 },
              { -40504, 10, -4 },
              { 58877, 10, -4 },
              { 48402, 10, -4 },
              { -58857, 10, -4 },
              { -48379, 10, -4 },
              { 26946, 10, -4 },
              { 32021, 10, -4 },
              { -26956, 10, -4 },
              { -32026, 10, -4 },
              { 399, 10, -3 },
              { -4013, 10, -4 },
              { 67291, 10, -4 },
              { 66754, 10, -4 },
              { 7385, 10, -3 },
              { -67288, 10, -4 },
              { -66754, 10, -4 },
              { -73837, 10, -4 },
              { 7317, 10, -4 },
              { -7306, 10, -4 }
            },
            y {
              { -3743, 10, -4 },
              { 3714, 10, -4 },
              { 24217, 10, -4 },
              { -24254, 10, -4 },
              { -12463, 10, -4 },
              { 12446, 10, -4 },
              { -16593, 10, -4 },
              { 16717, 10, -4 },
              { 2074, 10, -4 },
              { -2088, 10, -4 },
              { 16276, 10, -4 },
              { -16288, 10, -4 },
              { -6729, 10, -4 },
              { 6722, 10, -4 },
              { 25994, 10, -4 },
              { -26015, 10, -4 },
              { 23922, 10, -4 },
              { -23943, 10, -4 },
              { -7948, 10, -4 },
              { 7936, 10, -4 },
              { -1255, 10, -3 },
              { 12593, 10, -4 },
              { 21401, 10, -4 },
              { -21396, 10, -4 },
              { -3249, 10, -4 },
              { 3242, 10, -4 },
              { -16127, 10, -4 },
              { 16135, 10, -4 },
              { 2631, 10, -4 },
              { -2643, 10, -4 },
              { 20223, 10, -4 },
              { 16071, 10, -4 },
              { -20228, 10, -4 },
              { -16085, 10, -4 },
              { -2775, 10, -4 },
              { -16915, 10, -4 },
              { 2773, 10, -4 },
              { 16907, 10, -4 },
              { 25246, 10, -4 },
              { 36296, 10, -4 },
              { -25277, 10, -4 },
              { -36315, 10, -4 },
              { 23316, 10, -4 },
              { -23289, 10, -4 },
              { 7335, 10, -4 },
              { -4508, 10, -4 },
              { -9187, 10, -4 },
              { -734, 10, -3 },
              { 4496, 10, -4 },
              { 9186, 10, -4 },
              { -13779, 10, -4 },
              { 13763, 10, -4 }
            },
            z {
              { -1476, 10, -4 },
              { -1468, 10, -4 },
              { 1373, 10, -3 },
              { 13717, 10, -4 },
              { 18085, 10, -4 },
              { 1809, 10, -3 },
              { -20014, 10, -4 },
              { -19927, 10, -4 },
              { -7806, 10, -4 },
              { -7802, 10, -4 },
              { -227, 10, -3 },
              { -2269, 10, -4 },
              { -4694, 10, -4 },
              { -4694, 10, -4 },
              { -6401, 10, -4 },
              { -6401, 10, -4 },
              { 1442, 10, -4 },
              { 1431, 10, -4 },
              { 10185, 10, -4 },
              { 10183, 10, -4 },
              { -8723, 10, -4 },
              { -8676, 10, -4 },
              { -6509, 10, -4 },
              { -6531, 10, -4 },
              { 14931, 10, -4 },
              { 14919, 10, -4 },
              { -541, 10, -4 },
              { -51, 10, -3 },
              { -18668, 10, -4 },
              { -18662, 10, -4 },
              { -6025, 10, -4 },
              { 8676, 10, -4 },
              { -6023, 10, -4 },
              { 8677, 10, -4 },
              { -9645, 10, -4 },
              { -8444, 10, -4 },
              { -9651, 10, -4 },
              { -8442, 10, -4 },
              { -1717, 10, -3 },
              { -4458, 10, -4 },
              { -17172, 10, -4 },
              { -4448, 10, -4 },
              { -17171, 10, -4 },
              { -17197, 10, -4 },
              { 12527, 10, -4 },
              { 25769, 10, -4 },
              { 10153, 10, -4 },
              { 12511, 10, -4 },
              { 25757, 10, -4 },
              { 10139, 10, -4 },
              { 10047, 10, -4 },
              { 10073, 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 "00536DFD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 490876, 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 { 30452, 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 {
                  "10759866 29 17970070148527179396",
                  "1100329 8 18410574010921254985",
                  "11578080 2 17701247269101961056",
                  "11646440 116 18201725028637026496",
                  "12035758 1 18410856559639790049",
                  "12422481 6 18410856563934756885",
                  "12596602 18 15140690180331296847",
                  "12633257 1 18410575088958046268",
                  "12788726 201 18059028214793308624",
                  "13140716 1 18338797930514743363",
                  "13402501 40 18410574006626288021",
                  "14466204 15 18409720764698509514",
                  "15196674 1 18338799034321338749",
                  "15238133 3 18334859420410085342",
                  "16728300 4 17389360655402618530",
                  "20691752 17 17749945686893917903",
                  "21403212 168 18341614777291812561",
                  "23559900 14 18271817783007530902",
                  "3633792 109 18342170039464907405",
                  "3680242 22 18336829701864720906",
                  "392239 28 18334301959382416939",
                  "5104073 3 18338797943399645784",
                  "7064713 232 18131070437100228069"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52927, 10, -2 },
                  { 1345, 10, -2 },
                  { 312, 10, -2 },
                  { 155, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { -27, 10, -2 },
                  { 0, 10, 0 },
                  { -642, 10, -2 },
                  { -1, 10, -2 },
                  { 26, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -77, 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 { 1069335, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3042, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              29,
              26,
              11,
              15,
              7,
              28,
              24,
              38,
              25,
              10,
              12,
              35,
              33,
              19,
              4,
              31,
              14,
              36,
              9,
              21,
              5,
              22,
              39,
              32,
              6,
              13,
              2,
              27,
              23,
              17,
              30,
              8,
              37,
              18,
              34,
              3,
              16,
              40,
              20
            }
          }
        }
      }
    },
    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 -0.43",
          "10 0.28",
          "13 0.06",
          "14 0.06",
          "15 0.06",
          "16 0.06",
          "17 0.49",
          "18 0.49",
          "19 0.45",
          "2 -0.43",
          "20 0.45",
          "21 0.71",
          "22 0.71",
          "23 -0.14",
          "24 -0.14",
          "25 0.06",
          "26 0.06",
          "27 -0.14",
          "28 -0.14",
          "3 -0.57",
          "4 -0.57",
          "43 0.15",
          "44 0.15",
          "5 -0.57",
          "51 0.15",
          "52 0.15",
          "6 -0.57",
          "7 -0.57",
          "8 -0.57",
          "9 0.28"
        }
      },
      {
        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 { 56, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 21
    }
  }
}