PC-Compounds ::= {
  {
    id {
      id cid 53301229
    },
    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,
        58,
        59
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        11,
        27,
        11,
        14,
        6,
        14,
        15,
        6,
        7,
        10,
        11,
        8,
        35,
        9,
        36,
        37,
        9,
        13,
        16,
        12,
        17,
        14,
        20,
        18,
        21,
        22,
        38,
        39,
        19,
        40,
        23,
        41,
        19,
        25,
        42,
        24,
        43,
        26,
        44,
        29,
        30,
        24,
        45,
        46,
        28,
        47,
        28,
        48,
        31,
        49,
        50,
        51,
        32,
        52,
        33,
        53,
        54,
        55,
        56,
        34,
        57,
        34,
        58,
        59
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 10,
        bottom 7,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 8,
        below 35,
        parity clockwise,
        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,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { -19342, 10, -4 },
              { -26539, 10, -4 },
              { -2125, 10, -4 },
              { -1826, 10, -4 },
              { -2992, 10, -4 },
              { 1752, 10, -4 },
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              { 18231, 10, -4 },
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              { -1767, 10, -3 },
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              { -7, 10, -2 },
              { -8158, 10, -4 },
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              { 289, 10, -4 },
              { 40295, 10, -4 },
              { 41484, 10, -4 },
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              { -22872, 10, -4 },
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              { 51696, 10, -4 },
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              { -27463, 10, -4 },
              { -33069, 10, -4 },
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              { -5021, 10, -3 },
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              { 1649, 10, -4 },
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              { -1525, 10, -4 },
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              { 363, 10, -3 },
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              { -52687, 10, -4 },
              { -44713, 10, -4 },
              { -60853, 10, -4 }
            },
            y {
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              { -4508, 10, -4 },
              { -828, 10, -3 },
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              { 15286, 10, -4 },
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              { 19886, 10, -4 },
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              { -1051, 10, -3 },
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              { 339, 10, -2 },
              { -7156, 10, -4 },
              { 366, 10, -3 },
              { 22193, 10, -4 },
              { -21522, 10, -4 },
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              { 3602, 10, -3 },
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              { 9871, 10, -4 },
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              { 3885, 10, -3 },
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              { -24632, 10, -4 },
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              { 42219, 10, -4 },
              { -12191, 10, -4 },
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              { 19507, 10, -4 },
              { -31199, 10, -4 },
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              { -24165, 10, -4 },
              { 8001, 10, -4 },
              { -1599, 10, -4 },
              { 15812, 10, -4 },
              { -16268, 10, -4 },
              { -23009, 10, -4 },
              { -19084, 10, -4 }
            },
            z {
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              { -148, 10, -3 },
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              { 9284, 10, -4 },
              { -645, 10, -3 },
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              { -18926, 10, -4 },
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              { 578, 10, -3 },
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              { 1836, 10, -4 },
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              { -22913, 10, -4 },
              { -25273, 10, -4 },
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              { 27856, 10, -4 },
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              { -46617, 10, -4 },
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              { -47751, 10, -4 },
              { 22981, 10, -4 },
              { -18701, 10, -4 },
              { -276, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032D4FED00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1114977, 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 { 40933, 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 {
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                  "11582403 64 15070866622053895319",
                  "12035759 4 16371273519965878663",
                  "12422481 6 17971220065664209971",
                  "12788726 201 18197804157408644914",
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                  "17980427 26 17627235894246032897",
                  "1813 80 17418104242519298828",
                  "20600515 1 17346323734244812882",
                  "21304303 282 17693928597178949000",
                  "23419403 2 18268978942230367913",
                  "244849 19 18196065920099428005",
                  "24941158 1 17911775158323517965",
                  "3027735 51 18115037289983648186",
                  "345986 75 18411146813862469834",
                  "35225 105 17342125622760982338",
                  "38695281 34 17247512574113545445",
                  "4058900 60 17478065207419412888",
                  "44802255 64 10953755387077123546",
                  "463206 1 18337962314922270962",
                  "513532 50 17827620763369636931",
                  "57527293 21 16415471632866910094",
                  "6086070 43 18202565090840195435"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 67712, 10, -2 },
                  { 826, 10, -2 },
                  { 415, 10, -2 },
                  { 341, 10, -2 },
                  { 166, 10, -2 },
                  { 291, 10, -2 },
                  { -146, 10, -2 },
                  { -932, 10, -2 },
                  { -294, 10, -2 },
                  { 54, 10, -2 },
                  { 301, 10, -2 },
                  { -229, 10, -2 },
                  { 22, 10, -1 },
                  { 89, 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 { 1527996, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3551, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              21,
              18,
              23,
              20,
              11,
              24,
              22,
              10,
              4,
              6,
              5,
              13,
              12,
              19,
              16,
              1,
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              17,
              9,
              15,
              14,
              8,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
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          "10 -0.14",
          "11 0.66",
          "12 0.09",
          "14 0.54",
          "15 0.44",
          "16 -0.15",
          "17 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "4 -0.66",
          "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",
          "5 0.2",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.44",
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          "8 -0.14",
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        }
      },
      {
        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 { 54, 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 {
          "8",
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          "1 3 acceptor",
          "5 5 6 7 8 9 rings",
          "6 10 12 17 20 23 24 rings",
          "6 13 18 21 25 26 28 rings",
          "6 22 29 30 32 33 34 rings",
          "6 4 5 6 10 12 14 rings",
          "6 8 9 13 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}