PC-Compounds ::= {
  {
    id {
      id cid 70690265
    },
    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,
        60,
        61,
        62,
        63,
        64
      },
      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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30
      },
      aid2 {
        9,
        15,
        14,
        19,
        20,
        64,
        21,
        6,
        7,
        31,
        32,
        8,
        33,
        34,
        9,
        35,
        36,
        12,
        37,
        38,
        39,
        40,
        11,
        13,
        41,
        42,
        14,
        43,
        44,
        47,
        48,
        49,
        16,
        45,
        46,
        50,
        51,
        17,
        18,
        52,
        53,
        54,
        20,
        21,
        23,
        55,
        25,
        26,
        24,
        29,
        27,
        28,
        30,
        24,
        56,
        59,
        27,
        57,
        28,
        58,
        60,
        61,
        30,
        62,
        63
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 29,
        ltop 21,
        lbottom 62,
        right 30,
        rtop 63,
        rbottom 22,
        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,
          58,
          59,
          60,
          61,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { -33306, 10, -4 },
              { 43903, 10, -4 },
              { -55886, 10, -4 },
              { -35574, 10, -4 },
              { -9238, 10, -4 },
              { 3632, 10, -4 },
              { -21809, 10, -4 },
              { 16236, 10, -4 },
              { -34362, 10, -4 },
              { 76373, 10, -4 },
              { 65358, 10, -4 },
              { 28645, 10, -4 },
              { 87656, 10, -4 },
              { 53882, 10, -4 },
              { -43889, 10, -4 },
              { 98482, 10, -4 },
              { -44361, 10, -4 },
              { -5429, 10, -3 },
              { 31029, 10, -4 },
              { -55234, 10, -4 },
              { -33481, 10, -4 },
              { 4641, 10, -4 },
              { -65164, 10, -4 },
              { -65637, 10, -4 },
              { 20557, 10, -4 },
              { 28307, 10, -4 },
              { 7364, 10, -4 },
              { 15113, 10, -4 },
              { -19647, 10, -4 },
              { -93, 10, -2 },
              { -10187, 10, -4 },
              { -8288, 10, -4 },
              { 4528, 10, -4 },
              { 2876, 10, -4 },
              { -20952, 10, -4 },
              { -22631, 10, -4 },
              { 17383, 10, -4 },
              { 15298, 10, -4 },
              { -43133, 10, -4 },
              { -35525, 10, -4 },
              { 80391, 10, -4 },
              { 72149, 10, -4 },
              { 69418, 10, -4 },
              { 61485, 10, -4 },
              { 92092, 10, -4 },
              { 83652, 10, -4 },
              { 30021, 10, -4 },
              { 27936, 10, -4 },
              { 37545, 10, -4 },
              { 49942, 10, -4 },
              { 57482, 10, -4 },
              { 94426, 10, -4 },
              { 102918, 10, -4 },
              { 106455, 10, -4 },
              { -53988, 10, -4 },
              { -73261, 10, -4 },
              { 22622, 10, -4 },
              { 36143, 10, -4 },
              { -74168, 10, -4 },
              { -462, 10, -4 },
              { 1317, 10, -3 },
              { -18619, 10, -4 },
              { -10837, 10, -4 },
              { -64126, 10, -4 }
            },
            y {
              { 15194, 10, -4 },
              { -18823, 10, -4 },
              { -25167, 10, -4 },
              { -9091, 10, -4 },
              { 2595, 10, -3 },
              { 34244, 10, -4 },
              { 34173, 10, -4 },
              { 2597, 10, -3 },
              { 25573, 10, -4 },
              { -218, 10, -4 },
              { -8436, 10, -4 },
              { 34761, 10, -4 },
              { 2943, 10, -4 },
              { -1127, 10, -3 },
              { 6532, 10, -4 },
              { 11411, 10, -4 },
              { -5082, 10, -4 },
              { 948, 10, -3 },
              { -17259, 10, -4 },
              { -13748, 10, -4 },
              { -8159, 10, -4 },
              { -14072, 10, -4 },
              { 813, 10, -4 },
              { -10801, 10, -4 },
              { -1877, 10, -3 },
              { -14155, 10, -4 },
              { -17176, 10, -4 },
              { -1256, 10, -3 },
              { -9852, 10, -4 },
              { -12405, 10, -4 },
              { 21061, 10, -4 },
              { 17996, 10, -4 },
              { 39274, 10, -4 },
              { 42133, 10, -4 },
              { 38631, 10, -4 },
              { 42359, 10, -4 },
              { 18428, 10, -4 },
              { 20629, 10, -4 },
              { 31782, 10, -4 },
              { 21311, 10, -4 },
              { -5717, 10, -4 },
              { 9147, 10, -4 },
              { -17919, 10, -4 },
              { -3158, 10, -4 },
              { -6374, 10, -4 },
              { 8301, 10, -4 },
              { 40062, 10, -4 },
              { 42174, 10, -4 },
              { 28648, 10, -4 },
              { -1632, 10, -4 },
              { -17062, 10, -4 },
              { 20958, 10, -4 },
              { 6216, 10, -4 },
              { 13541, 10, -4 },
              { 18508, 10, -4 },
              { 3109, 10, -4 },
              { -21229, 10, -4 },
              { -13156, 10, -4 },
              { -17463, 10, -4 },
              { -18646, 10, -4 },
              { -10177, 10, -4 },
              { -8806, 10, -4 },
              { -13166, 10, -4 },
              { -29875, 10, -4 }
            },
            z {
              { -7177, 10, -4 },
              { -5708, 10, -4 },
              { 5896, 10, -4 },
              { 20969, 10, -4 },
              { 4641, 10, -4 },
              { 4446, 10, -4 },
              { 1847, 10, -4 },
              { 6999, 10, -4 },
              { 247, 10, -3 },
              { -1787, 10, -4 },
              { -8445, 10, -4 },
              { 7424, 10, -4 },
              { -116, 10, -2 },
              { 1144, 10, -4 },
              { -8124, 10, -4 },
              { -5102, 10, -4 },
              { -413, 10, -4 },
              { -16937, 10, -4 },
              { -1576, 10, -4 },
              { -1517, 10, -4 },
              { 88, 10, -2 },
              { 6893, 10, -4 },
              { -18041, 10, -4 },
              { -10331, 10, -4 },
              { -10666, 10, -4 },
              { 11748, 10, -4 },
              { -6431, 10, -4 },
              { 15981, 10, -4 },
              { 3227, 10, -4 },
              { 11369, 10, -4 },
              { 14415, 10, -4 },
              { -2842, 10, -4 },
              { -5263, 10, -4 },
              { 12034, 10, -4 },
              { -8136, 10, -4 },
              { 9084, 10, -4 },
              { -87, 10, -3 },
              { 16524, 10, -4 },
              { 295, 10, -4 },
              { 12505, 10, -4 },
              { 681, 10, -3 },
              { 2058, 10, -4 },
              { -1218, 10, -3 },
              { -17252, 10, -4 },
              { -15297, 10, -4 },
              { -20286, 10, -4 },
              { -2054, 10, -4 },
              { 15447, 10, -4 },
              { 9221, 10, -4 },
              { 4626, 10, -4 },
              { 9725, 10, -4 },
              { -1602, 10, -4 },
              { 3452, 10, -4 },
              { -12291, 10, -4 },
              { -22978, 10, -4 },
              { -24905, 10, -4 },
              { -21046, 10, -4 },
              { 19199, 10, -4 },
              { -113, 10, -2 },
              { -13814, 10, -4 },
              { 26411, 10, -4 },
              { -751, 10, -3 },
              { 22106, 10, -4 },
              { 3769, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0436A5D900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 768852, 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 { 45671, 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 {
                  "11315181 36 18186802470221539535",
                  "14028597 1 12829477130826753710",
                  "14931854 50 18261669268606421724",
                  "15289351 153 18335137558951470538",
                  "15348495 7 11026101074040915854",
                  "15968369 153 18201423823166555448",
                  "20609170 92 18261671588585964228",
                  "20721686 56 18338236084631940928",
                  "21344244 246 18125710438965169519",
                  "23559900 14 18335690655611533185",
                  "3298306 158 18120366816628345493",
                  "54039377 194 13758071922037789022"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59391, 10, -2 },
                  { 2176, 10, -2 },
                  { 376, 10, -2 },
                  { 143, 10, -2 },
                  { 4067, 10, -2 },
                  { 417, 10, -2 },
                  { 3, 10, -2 },
                  { -219, 10, -2 },
                  { -1117, 10, -2 },
                  { -39, 10, -2 },
                  { 85, 10, -2 },
                  { -104, 10, -2 },
                  { -31, 10, -2 },
                  { 78, 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 { 1215319, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3434, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              65,
              88,
              39,
              67,
              12,
              73,
              26,
              44,
              40,
              21,
              29,
              66,
              47,
              75,
              10,
              35,
              77,
              63,
              56,
              20,
              37,
              64,
              18,
              31,
              48,
              38,
              74,
              84,
              50,
              2,
              79,
              86,
              15,
              72,
              83,
              80,
              53,
              55,
              36,
              69,
              33,
              52,
              68,
              34,
              3,
              43,
              5,
              54,
              89,
              58,
              6,
              42,
              32,
              78,
              90,
              81,
              28,
              57,
              51,
              23,
              62,
              25,
              11,
              24,
              27,
              59,
              71,
              49,
              16,
              4,
              14,
              17,
              60,
              22,
              19,
              13,
              70,
              9,
              61,
              7,
              87,
              41,
              76,
              45,
              8,
              82,
              46,
              30,
              85
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.36",
          "14 0.28",
          "15 0.08",
          "17 0.09",
          "18 -0.15",
          "19 0.08",
          "2 -0.36",
          "20 0.08",
          "21 0.47",
          "22 0.03",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.14",
          "3 -0.53",
          "30 -0.18",
          "4 -0.57",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.45",
          "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 { 14, 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 acceptor",
          "1 12 hydrophobe",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "4 5 6 7 8 hydrophobe",
          "6 15 17 18 20 23 24 rings",
          "6 19 22 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 5
    }
  }
}