PC-Compounds ::= {
  {
    id {
      id cid 643007
    },
    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,
        55,
        56,
        57
      },
      element {
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        11,
        49,
        13,
        51,
        19,
        29,
        57,
        6,
        8,
        30,
        31,
        10,
        12,
        9,
        10,
        32,
        33,
        15,
        34,
        35,
        11,
        13,
        36,
        14,
        37,
        38,
        39,
        16,
        17,
        19,
        18,
        40,
        17,
        41,
        42,
        20,
        21,
        22,
        43,
        44,
        45,
        46,
        47,
        48,
        23,
        50,
        24,
        52,
        25,
        26,
        27,
        53,
        28,
        54,
        29,
        55,
        29,
        56
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 5,
        lbottom 12,
        right 10,
        rtop 36,
        rbottom 7,
        parity opposite,
        type planar
      },
      planar {
        left 22,
        ltop 19,
        lbottom 50,
        right 23,
        rtop 52,
        rbottom 24,
        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,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { -14887, 10, -4 },
              { -45505, 10, -4 },
              { 7894, 10, -4 },
              { 70755, 10, -4 },
              { -38551, 10, -4 },
              { -38321, 10, -4 },
              { -40818, 10, -4 },
              { -24718, 10, -4 },
              { -30239, 10, -4 },
              { -40499, 10, -4 },
              { -17687, 10, -4 },
              { -35816, 10, -4 },
              { -33207, 10, -4 },
              { -792, 10, -3 },
              { -1874, 10, -3 },
              { -23441, 10, -4 },
              { -10796, 10, -4 },
              { -7118, 10, -4 },
              { 5354, 10, -4 },
              { 1764, 10, -4 },
              { -1726, 10, -4 },
              { 15996, 10, -4 },
              { 28429, 10, -4 },
              { 39555, 10, -4 },
              { 3884, 10, -3 },
              { 50513, 10, -4 },
              { 49371, 10, -4 },
              { 61045, 10, -4 },
              { 60474, 10, -4 },
              { -45229, 10, -4 },
              { -43041, 10, -4 },
              { -50828, 10, -4 },
              { -39973, 10, -4 },
              { -25788, 10, -4 },
              { -18267, 10, -4 },
              { -42504, 10, -4 },
              { -28003, 10, -4 },
              { -44922, 10, -4 },
              { -32347, 10, -4 },
              { -24698, 10, -4 },
              { -25617, 10, -4 },
              { -327, 10, -3 },
              { 1542, 10, -4 },
              { -1012, 10, -4 },
              { 12231, 10, -4 },
              { -42, 10, -3 },
              { -8521, 10, -4 },
              { 7932, 10, -4 },
              { -5836, 10, -4 },
              { 12909, 10, -4 },
              { -49867, 10, -4 },
              { 30874, 10, -4 },
              { 30499, 10, -4 },
              { 51098, 10, -4 },
              { 48828, 10, -4 },
              { 69667, 10, -4 },
              { 68685, 10, -4 }
            },
            y {
              { -8891, 10, -4 },
              { -19122, 10, -4 },
              { -33748, 10, -4 },
              { 19031, 10, -4 },
              { 33929, 10, -4 },
              { 19683, 10, -4 },
              { -5616, 10, -4 },
              { 39348, 10, -4 },
              { -13935, 10, -4 },
              { 8748, 10, -4 },
              { -15162, 10, -4 },
              { 18226, 10, -4 },
              { -20268, 10, -4 },
              { -22866, 10, -4 },
              { 32109, 10, -4 },
              { -27972, 10, -4 },
              { -29271, 10, -4 },
              { 25334, 10, -4 },
              { -24363, 10, -4 },
              { 24466, 10, -4 },
              { 18301, 10, -4 },
              { -14458, 10, -4 },
              { -15617, 10, -4 },
              { -6508, 10, -4 },
              { 1307, 10, -4 },
              { -5933, 10, -4 },
              { 9931, 10, -4 },
              { 2692, 10, -4 },
              { 10625, 10, -4 },
              { 34548, 10, -4 },
              { 40446, 10, -4 },
              { -9651, 10, -4 },
              { -6885, 10, -4 },
              { 49902, 10, -4 },
              { 39193, 10, -4 },
              { 10376, 10, -4 },
              { 2524, 10, -3 },
              { 20662, 10, -4 },
              { 8404, 10, -4 },
              { 32554, 10, -4 },
              { -32988, 10, -4 },
              { -35304, 10, -4 },
              { 33483, 10, -4 },
              { 15827, 10, -4 },
              { 23204, 10, -4 },
              { 7631, 10, -4 },
              { 1924, 10, -3 },
              { 22536, 10, -4 },
              { -10858, 10, -4 },
              { -651, 10, -3 },
              { -10938, 10, -4 },
              { -23688, 10, -4 },
              { 95, 10, -3 },
              { -12038, 10, -4 },
              { 16028, 10, -4 },
              { 3189, 10, -4 },
              { 23737, 10, -4 }
            },
            z {
              { -17978, 10, -4 },
              { 17364, 10, -4 },
              { -13368, 10, -4 },
              { 544, 10, -3 },
              { -5213, 10, -4 },
              { -10346, 10, -4 },
              { -7194, 10, -4 },
              { -1371, 10, -4 },
              { -385, 10, -4 },
              { -2777, 10, -4 },
              { -6187, 10, -4 },
              { -25138, 10, -4 },
              { 11609, 10, -4 },
              { 121, 10, -4 },
              { 10375, 10, -4 },
              { 17918, 10, -4 },
              { 12174, 10, -4 },
              { 10936, 10, -4 },
              { -5684, 10, -4 },
              { -1191, 10, -4 },
              { 23065, 10, -4 },
              { -1911, 10, -4 },
              { -6805, 10, -4 },
              { -3584, 10, -4 },
              { 7833, 10, -4 },
              { -12041, 10, -4 },
              { 10876, 10, -4 },
              { -8997, 10, -4 },
              { 2461, 10, -4 },
              { 3486, 10, -4 },
              { -12815, 10, -4 },
              { -5209, 10, -4 },
              { -18021, 10, -4 },
              { 1428, 10, -4 },
              { -10192, 10, -4 },
              { 7809, 10, -4 },
              { -28286, 10, -4 },
              { -30708, 10, -4 },
              { -28328, 10, -4 },
              { 19485, 10, -4 },
              { 27308, 10, -4 },
              { 17187, 10, -4 },
              { -7361, 10, -4 },
              { -731, 10, -3 },
              { 1806, 10, -4 },
              { 21011, 10, -4 },
              { 31599, 10, -4 },
              { 26001, 10, -4 },
              { -20872, 10, -4 },
              { 4771, 10, -4 },
              { 14533, 10, -4 },
              { -1367, 10, -3 },
              { 14769, 10, -4 },
              { -21012, 10, -4 },
              { 19857, 10, -4 },
              { -15592, 10, -4 },
              { 13697, 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 "0009CFBF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 755334, 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 { 45676, 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 {
                  "10290309 65 18410017611026049530",
                  "10670039 82 18268452229796816292",
                  "12788726 201 18412819179637959592",
                  "13402501 40 18341612646164763297",
                  "13726171 33 18410014312506848432",
                  "13947920 24 18343301483446412264",
                  "14251757 5 18335137634973751472",
                  "14251764 38 18195807362767658050",
                  "14347329 18 18412257325259823152",
                  "14363568 33 17689731069742716161",
                  "14787075 74 18337381627264633175",
                  "14931854 50 18197765631863724021",
                  "14950920 106 13479430326567165062",
                  "15484559 13 15468371845573665400",
                  "15575132 122 18411425029201413612",
                  "161222 619 17128135594831053824",
                  "16992787 43 18267015056726484861",
                  "21033648 144 17702941582450814286",
                  "21033648 29 18271517698000375018",
                  "21792965 270 18117566352022880953",
                  "22956985 138 16889499979182772443",
                  "437795 96 17912066550670184120",
                  "469060 322 17969242125580986233",
                  "50150288 127 16270256825245602649",
                  "5104073 3 17894905205669608074",
                  "7288768 16 18115592526480831599",
                  "9981440 41 18335703806142608587"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57333, 10, -2 },
                  { 1261, 10, -2 },
                  { 486, 10, -2 },
                  { 18, 10, -1 },
                  { 2277, 10, -2 },
                  { 129, 10, -2 },
                  { 9, 10, -2 },
                  { 596, 10, -2 },
                  { -144, 10, -2 },
                  { -515, 10, -2 },
                  { 9, 10, -1 },
                  { -121, 10, -2 },
                  { 4, 10, -2 },
                  { 26, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1201768, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3239, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              8,
              134,
              132,
              56,
              35,
              45,
              58,
              111,
              42,
              103,
              138,
              28,
              52,
              78,
              43,
              32,
              72,
              99,
              83,
              29,
              107,
              65,
              127,
              70,
              104,
              57,
              71,
              95,
              82,
              2,
              14,
              20,
              108,
              7,
              62,
              16,
              53,
              124,
              86,
              33,
              123,
              143,
              60,
              54,
              119,
              89,
              25,
              147,
              135,
              90,
              136,
              145,
              113,
              100,
              64,
              17,
              128,
              137,
              109,
              115,
              79,
              126,
              112,
              77,
              84,
              66,
              12,
              55,
              88,
              22,
              91,
              110,
              73,
              3,
              106,
              15,
              39,
              18,
              47,
              19,
              24,
              69,
              61,
              46,
              40,
              139,
              96,
              10,
              131,
              125,
              117,
              63,
              4,
              31,
              116,
              122,
              30,
              105,
              114,
              144,
              81,
              41,
              101,
              59,
              67,
              148,
              74,
              27,
              98,
              97,
              34,
              120,
              36,
              49,
              9,
              102,
              26,
              142,
              75,
              51,
              23,
              5,
              38,
              6,
              37,
              68,
              146,
              11,
              130,
              80,
              87,
              121,
              118,
              48,
              76,
              129,
              85,
              50,
              13,
              141,
              21,
              44,
              92,
              93,
              133,
              94,
              140
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.53",
          "10 -0.29",
          "11 0.08",
          "12 0.14",
          "13 0.08",
          "14 0.09",
          "15 -0.29",
          "16 -0.15",
          "17 -0.15",
          "18 -0.28",
          "19 0.47",
          "2 -0.53",
          "20 0.14",
          "21 0.14",
          "22 -0.14",
          "23 -0.18",
          "24 0.03",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "36 0.15",
          "4 -0.53",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "49 0.45",
          "5 0.14",
          "50 0.15",
          "51 0.45",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.45",
          "6 -0.28",
          "7 0.28",
          "8 0.14",
          "9 -0.14"
        }
      },
      {
        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 { 8, 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 {
          "9",
          "1 1 donor",
          "1 12 hydrophobe",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 donor",
          "3 18 20 21 hydrophobe",
          "4 5 6 8 15 hydrophobe",
          "6 24 25 26 27 28 29 rings",
          "6 9 11 13 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 57
    }
  }
}