PC-Compounds ::= {
  {
    id {
      id cid 57402172
    },
    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,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        7,
        40,
        17,
        49,
        5,
        11,
        13,
        6,
        7,
        8,
        12,
        6,
        9,
        26,
        27,
        28,
        11,
        29,
        10,
        30,
        31,
        10,
        32,
        33,
        34,
        35,
        36,
        37,
        14,
        15,
        16,
        38,
        39,
        17,
        41,
        18,
        42,
        19,
        43,
        44,
        20,
        20,
        45,
        21,
        22,
        46,
        23,
        47,
        24,
        48,
        25,
        50,
        25,
        51,
        52
      },
      order {
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 6,
        top 8,
        bottom 7,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 3,
        top 9,
        bottom 6,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 11,
        bottom 4,
        below 29,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -11809, 10, -4 },
              { -63767, 10, -4 },
              { 9478, 10, -4 },
              { -19723, 10, -4 },
              { 2176, 10, -4 },
              { -1184, 10, -3 },
              { -11673, 10, -4 },
              { -21011, 10, -4 },
              { 556, 10, -4 },
              { -7973, 10, -4 },
              { 2822, 10, -4 },
              { -34056, 10, -4 },
              { 23365, 10, -4 },
              { -4255, 10, -3 },
              { -38492, 10, -4 },
              { 32245, 10, -4 },
              { -5548, 10, -3 },
              { -51422, 10, -4 },
              { 46582, 10, -4 },
              { -59916, 10, -4 },
              { 55438, 10, -4 },
              { 50988, 10, -4 },
              { 68702, 10, -4 },
              { 64252, 10, -4 },
              { 73108, 10, -4 },
              { 766, 10, -3 },
              { -10835, 10, -4 },
              { -17032, 10, -4 },
              { -16612, 10, -4 },
              { -2787, 10, -3 },
              { -25683, 10, -4 },
              { -4177, 10, -4 },
              { 10349, 10, -4 },
              { -10278, 10, -4 },
              { -2192, 10, -4 },
              { 2743, 10, -4 },
              { 8255, 10, -4 },
              { 27251, 10, -4 },
              { 24219, 10, -4 },
              { -7465, 10, -4 },
              { -39251, 10, -4 },
              { -32337, 10, -4 },
              { 31762, 10, -4 },
              { 28827, 10, -4 },
              { -54883, 10, -4 },
              { -69966, 10, -4 },
              { 52118, 10, -4 },
              { 44177, 10, -4 },
              { -72301, 10, -4 },
              { 75597, 10, -4 },
              { 67682, 10, -4 },
              { 83433, 10, -4 }
            },
            y {
              { -5265, 10, -4 },
              { -11193, 10, -4 },
              { 3858, 10, -4 },
              { 4237, 10, -4 },
              { 12662, 10, -4 },
              { 7435, 10, -4 },
              { -7021, 10, -4 },
              { 17649, 10, -4 },
              { 26337, 10, -4 },
              { 25411, 10, -4 },
              { -8919, 10, -4 },
              { -919, 10, -4 },
              { 1949, 10, -4 },
              { -3774, 10, -4 },
              { -2708, 10, -4 },
              { -1172, 10, -4 },
              { -8419, 10, -4 },
              { -735, 10, -3 },
              { -3385, 10, -4 },
              { -10207, 10, -4 },
              { 7381, 10, -4 },
              { -16198, 10, -4 },
              { 5334, 10, -4 },
              { -18245, 10, -4 },
              { -7478, 10, -4 },
              { 13991, 10, -4 },
              { -1442, 10, -4 },
              { 15028, 10, -4 },
              { -16678, 10, -4 },
              { 24286, 10, -4 },
              { 16069, 10, -4 },
              { 33331, 10, -4 },
              { 30614, 10, -4 },
              { 35503, 10, -4 },
              { 20595, 10, -4 },
              { -14951, 10, -4 },
              { -14719, 10, -4 },
              { 11194, 10, -4 },
              { -578, 10, -3 },
              { -12987, 10, -4 },
              { -2521, 10, -4 },
              { -661, 10, -4 },
              { 7039, 10, -4 },
              { -10085, 10, -4 },
              { -8745, 10, -4 },
              { -13817, 10, -4 },
              { 17412, 10, -4 },
              { -24661, 10, -4 },
              { -14287, 10, -4 },
              { 13717, 10, -4 },
              { -28219, 10, -4 },
              { -9071, 10, -4 }
            },
            z {
              { -21006, 10, -4 },
              { -1545, 10, -3 },
              { 573, 10, -4 },
              { 584, 10, -4 },
              { 9892, 10, -4 },
              { 13513, 10, -4 },
              { -6855, 10, -4 },
              { -7393, 10, -4 },
              { 3089, 10, -4 },
              { -9552, 10, -4 },
              { -1912, 10, -4 },
              { 3262, 10, -4 },
              { 4663, 10, -4 },
              { -7428, 10, -4 },
              { 16366, 10, -4 },
              { -7387, 10, -4 },
              { -5015, 10, -4 },
              { 18779, 10, -4 },
              { -3274, 10, -4 },
              { 8089, 10, -4 },
              { -2785, 10, -4 },
              { 42, 10, -4 },
              { 102, 10, -3 },
              { 3848, 10, -4 },
              { 4339, 10, -4 },
              { 1931, 10, -3 },
              { 19903, 10, -4 },
              { 19522, 10, -4 },
              { -5098, 10, -4 },
              { -1923, 10, -4 },
              { -17188, 10, -4 },
              { 101, 10, -2 },
              { 607, 10, -4 },
              { -13162, 10, -4 },
              { -17529, 10, -4 },
              { 7267, 10, -4 },
              { -9443, 10, -4 },
              { 9158, 10, -4 },
              { 12416, 10, -4 },
              { -25007, 10, -4 },
              { -17703, 10, -4 },
              { 2505, 10, -3 },
              { -14666, 10, -4 },
              { -12772, 10, -4 },
              { 28979, 10, -4 },
              { 10104, 10, -4 },
              { -5329, 10, -4 },
              { -28, 10, -3 },
              { -11957, 10, -4 },
              { 1406, 10, -4 },
              { 6436, 10, -4 },
              { 7305, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036BE33C00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 76493, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 41854, 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 {
                  "10 15 13614237088189484722",
                  "10299344 5 17632580457418376570",
                  "11135609 99 17202189919549714999",
                  "11315181 36 16732991920566019356",
                  "12166972 35 17531252760111223740",
                  "12236239 1 18060422417006077834",
                  "12516196 113 18411984675802608640",
                  "12596602 18 15626231190752926570",
                  "12760667 363 18409731746554903867",
                  "13073987 5 18261951844081002210",
                  "13288520 33 18113902658771366873",
                  "13533116 47 18410012109974251202",
                  "13862211 1 18342738524391307319",
                  "13914758 101 14201388374948863852",
                  "14251764 18 17561364010881203698",
                  "14251764 30 18187931719780906043",
                  "14840074 17 18273215304919238470",
                  "14849402 71 16701731782897058144",
                  "15716309 27 18272936011511542410",
                  "15849732 13 12607403295191462178",
                  "17492 89 18124034529963382382",
                  "1813 80 18271259269264540365",
                  "18222031 100 18412255164585344009",
                  "18335252 98 18041288754910344138",
                  "19377110 9 17775006752552589378",
                  "19489759 90 16950566558419663144",
                  "19958102 18 17095522847242699586",
                  "200 152 17894352168130914160",
                  "21236236 1 18337392647671166609",
                  "21267235 1 18341620283476562430",
                  "21623969 137 18410017619921653402",
                  "21637258 2 18131627898365020009",
                  "21792961 116 17385438805116384803",
                  "23198884 109 13695871436805028515",
                  "23402539 116 18040721333400322601",
                  "23522609 53 17843992388085414648",
                  "23559900 14 17458628972776045569",
                  "23622692 88 14189571940190478992",
                  "2838139 119 11963387457603611319",
                  "29717793 49 12757149066088286058",
                  "300161 21 9439393611368041790",
                  "404807 14 14640168122308673992",
                  "4058900 60 10303551493072557333",
                  "4325135 7 18202284710689839492",
                  "4938544 92 16916514653569919289",
                  "5104073 3 18268427945993728560",
                  "56616090 284 17458350744715295001",
                  "57527295 17 17969478482844377351",
                  "5969126 39 18408317770439070213",
                  "59755656 215 17458344126656248610",
                  "59755656 520 8862941662861923769",
                  "7226269 152 8718829786289989159"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49777, 10, -2 },
                  { 1782, 10, -2 },
                  { 19, 10, -1 },
                  { 138, 10, -2 },
                  { 1796, 10, -2 },
                  { 115, 10, -2 },
                  { 0, 10, 0 },
                  { -985, 10, -2 },
                  { 98, 10, -2 },
                  { 33, 10, -2 },
                  { -8, 10, -2 },
                  { -207, 10, -2 },
                  { -15, 10, -2 },
                  { 1, 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 { 1071672, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2705, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              14,
              30,
              38,
              1,
              20,
              33,
              37,
              13,
              17,
              31,
              39,
              2,
              21,
              32,
              4,
              9,
              18,
              42,
              40,
              7,
              24,
              36,
              16,
              11,
              8,
              26,
              43,
              41,
              10,
              12,
              25,
              19,
              35,
              29,
              6,
              22,
              15,
              28,
              27,
              5,
              34,
              23
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.68",
          "11 0.27",
          "12 -0.14",
          "13 0.27",
          "14 -0.15",
          "15 -0.15",
          "16 0.14",
          "17 0.08",
          "18 -0.15",
          "19 -0.14",
          "2 -0.53",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "3 -0.81",
          "4 0.14",
          "40 0.4",
          "41 0.15",
          "42 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.45",
          "5 0.27",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "7 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 { 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",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 donor",
          "1 3 cation",
          "6 12 14 15 17 18 20 rings",
          "6 19 21 22 23 24 25 rings",
          "6 3 4 5 6 7 11 rings",
          "6 4 5 6 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}