PC-Compounds ::= {
  {
    id {
      id cid 42051926
    },
    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
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        11,
        52,
        14,
        55,
        23,
        27,
        28,
        26,
        28,
        8,
        11,
        12,
        18,
        9,
        15,
        30,
        10,
        17,
        31,
        13,
        14,
        32,
        16,
        23,
        14,
        33,
        34,
        19,
        21,
        22,
        35,
        16,
        36,
        37,
        38,
        39,
        20,
        40,
        41,
        42,
        43,
        44,
        20,
        25,
        45,
        46,
        24,
        47,
        48,
        49,
        50,
        51,
        27,
        26,
        53,
        54,
        26,
        56,
        57,
        58,
        29,
        59,
        60,
        61
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 11,
        bottom 12,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 15,
        bottom 9,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 10,
        bottom 17,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 14,
        bottom 13,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 16,
        bottom 7,
        below 23,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 10,
        top 19,
        bottom 21,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 12,
        bottom 10,
        below 35,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 37621, 10, -4 },
              { -4212, 10, -4 },
              { 22297, 10, -4 },
              { 33359, 10, -4 },
              { -61284, 10, -4 },
              { 50759, 10, -4 },
              { 13107, 10, -4 },
              { 1977, 10, -4 },
              { -1189, 10, -3 },
              { -15804, 10, -4 },
              { 25548, 10, -4 },
              { 9968, 10, -4 },
              { -22783, 10, -4 },
              { -4214, 10, -4 },
              { 751, 10, -3 },
              { 22688, 10, -4 },
              { -22829, 10, -4 },
              { 14764, 10, -4 },
              { -32229, 10, -4 },
              { -26993, 10, -4 },
              { -31089, 10, -4 },
              { -12847, 10, -4 },
              { 27781, 10, -4 },
              { -40849, 10, -4 },
              { -44575, 10, -4 },
              { -49912, 10, -4 },
              { 37084, 10, -4 },
              { 41075, 10, -4 },
              { 35973, 10, -4 },
              { 1452, 10, -4 },
              { -11425, 10, -4 },
              { -23711, 10, -4 },
              { 1083, 10, -3 },
              { 17411, 10, -4 },
              { -5989, 10, -4 },
              { 3144, 10, -4 },
              { 552, 10, -3 },
              { 28143, 10, -4 },
              { 25707, 10, -4 },
              { -31603, 10, -4 },
              { -19598, 10, -4 },
              { 18247, 10, -4 },
              { 5522, 10, -4 },
              { 22159, 10, -4 },
              { -34605, 10, -4 },
              { -18582, 10, -4 },
              { -2449, 10, -3 },
              { -36904, 10, -4 },
              { -6801, 10, -4 },
              { -18051, 10, -4 },
              { -6064, 10, -4 },
              { 44528, 10, -4 },
              { -35684, 10, -4 },
              { -47029, 10, -4 },
              { -12777, 10, -4 },
              { -50983, 10, -4 },
              { 47257, 10, -4 },
              { 3663, 10, -3 },
              { 36509, 10, -4 },
              { 42189, 10, -4 },
              { 25694, 10, -4 }
            },
            y {
              { 17794, 10, -4 },
              { 10189, 10, -4 },
              { -151, 10, -4 },
              { -20746, 10, -4 },
              { -20141, 10, -4 },
              { -28775, 10, -4 },
              { 15574, 10, -4 },
              { 17955, 10, -4 },
              { 19472, 10, -4 },
              { 679, 10, -3 },
              { 15461, 10, -4 },
              { 2493, 10, -4 },
              { -5076, 10, -4 },
              { 2097, 10, -4 },
              { 29391, 10, -4 },
              { 26725, 10, -4 },
              { 23288, 10, -4 },
              { 27166, 10, -4 },
              { 344, 10, -4 },
              { 11671, 10, -4 },
              { -13352, 10, -4 },
              { -14682, 10, -4 },
              { 2346, 10, -4 },
              { -23164, 10, -4 },
              { -4434, 10, -4 },
              { -16099, 10, -4 },
              { -7449, 10, -4 },
              { -30582, 10, -4 },
              { -44103, 10, -4 },
              { 9343, 10, -4 },
              { 27922, 10, -4 },
              { 10659, 10, -4 },
              { -6032, 10, -4 },
              { 95, 10, -3 },
              { -8084, 10, -4 },
              { 29503, 10, -4 },
              { 39141, 10, -4 },
              { 35895, 10, -4 },
              { 24109, 10, -4 },
              { 26878, 10, -4 },
              { 31699, 10, -4 },
              { 36433, 10, -4 },
              { 29694, 10, -4 },
              { 24505, 10, -4 },
              { 15203, 10, -4 },
              { 8186, 10, -4 },
              { -1892, 10, -3 },
              { -6513, 10, -4 },
              { -20172, 10, -4 },
              { -22224, 10, -4 },
              { -9575, 10, -4 },
              { 2004, 10, -3 },
              { -31263, 10, -4 },
              { -27625, 10, -4 },
              { 8929, 10, -4 },
              { -222, 10, -4 },
              { -5492, 10, -4 },
              { -6121, 10, -4 },
              { -45213, 10, -4 },
              { -5183, 10, -3 },
              { -45349, 10, -4 }
            },
            z {
              { -4064, 10, -4 },
              { -31764, 10, -4 },
              { 20774, 10, -4 },
              { 6163, 10, -4 },
              { 5479, 10, -4 },
              { -6742, 10, -4 },
              { -6322, 10, -4 },
              { 409, 10, -3 },
              { -2244, 10, -4 },
              { -10581, 10, -4 },
              { 2987, 10, -4 },
              { -13848, 10, -4 },
              { -256, 10, -3 },
              { -19956, 10, -4 },
              { 12582, 10, -4 },
              { 13192, 10, -4 },
              { 7804, 10, -4 },
              { -16581, 10, -4 },
              { 8203, 10, -4 },
              { 16642, 10, -4 },
              { -1292, 10, -3 },
              { 4329, 10, -4 },
              { 1005, 10, -3 },
              { -6589, 10, -4 },
              { 10523, 10, -4 },
              { 313, 10, -3 },
              { 3218, 10, -4 },
              { 517, 10, -4 },
              { 449, 10, -3 },
              { 10797, 10, -4 },
              { -9229, 10, -4 },
              { -17213, 10, -4 },
              { -7061, 10, -4 },
              { -21762, 10, -4 },
              { -23539, 10, -4 },
              { 22623, 10, -4 },
              { 7995, 10, -4 },
              { 10659, 10, -4 },
              { 23394, 10, -4 },
              { 2248, 10, -4 },
              { 14037, 10, -4 },
              { -11901, 10, -4 },
              { -21802, 10, -4 },
              { -24226, 10, -4 },
              { 23708, 10, -4 },
              { 22736, 10, -4 },
              { -19668, 10, -4 },
              { -19263, 10, -4 },
              { -2958, 10, -4 },
              { 10353, 10, -4 },
              { 11175, 10, -4 },
              { 2405, 10, -4 },
              { -1349, 10, -4 },
              { -14463, 10, -4 },
              { -36191, 10, -4 },
              { 18199, 10, -4 },
              { 6783, 10, -4 },
              { -7636, 10, -4 },
              { 15348, 10, -4 },
              { -123, 10, -4 },
              { 992, 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 "0281A95600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 967325, 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 { 55937, 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 {
                  "11421498 54 18338525247853955216",
                  "11578080 2 18114732776638825332",
                  "11796584 16 17604419834406499619",
                  "11954058 11 18410296929928761959",
                  "12107183 9 18127704738167354481",
                  "12422481 6 17060063592919904607",
                  "12633257 1 15410314603685600370",
                  "12892183 10 18202275914127721920",
                  "12969540 37 18409163320850716874",
                  "13103583 49 17987246520958850034",
                  "13140716 1 18200032815817486376",
                  "13533116 47 18340769346833035235",
                  "13583140 156 17916566730833673633",
                  "14251740 57 18189339129304207699",
                  "14251764 30 18056771936009209126",
                  "14863182 85 18192425497240095920",
                  "15295992 7 11815902296706445092",
                  "15475509 35 17905617949612812051",
                  "15664445 248 16805318946154925780",
                  "17349148 13 17560242556756239845",
                  "17492 89 18411418427694534395",
                  "1813 80 17894349968849202446",
                  "19319366 153 18125723641447282572",
                  "19930381 70 18411974788819977227",
                  "20775530 9 18337662027919881274",
                  "21285901 2 17460285936967818991",
                  "21421861 104 18271261481430861319",
                  "22620623 9 17024305223768261060",
                  "22907989 373 13912603793339078141",
                  "23466295 7 17763463912022988538",
                  "23559900 14 18334853922466746693",
                  "25222932 49 17624699342596291007",
                  "3117164 225 18272092639396868569",
                  "345986 75 17846782914288881363",
                  "3680242 22 18200328714117199747",
                  "3737641 26 18341330012032542950",
                  "3886686 26 17768542594712169083",
                  "484985 159 17543627535368754994",
                  "5486654 36 18267585706521584570",
                  "56633871 153 17980768138382170795",
                  "57527585 21 15649906906563003310",
                  "70251023 43 18334576841315407091",
                  "7097593 13 18272927241367424996",
                  "86090 222 17895197739675689475"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56159, 10, -2 },
                  { 94, 10, -1 },
                  { 422, 10, -2 },
                  { 184, 10, -2 },
                  { 437, 10, -2 },
                  { 276, 10, -2 },
                  { -93, 10, -2 },
                  { 1006, 10, -2 },
                  { 224, 10, -2 },
                  { -473, 10, -2 },
                  { 61, 10, -2 },
                  { 12, 10, -2 },
                  { -85, 10, -2 },
                  { -48, 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 { 1200384, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3087, 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,
              12,
              25,
              2,
              11,
              8,
              5,
              18,
              10,
              28,
              7,
              22,
              27,
              21,
              30,
              29,
              17,
              16,
              24,
              6,
              13,
              23,
              26,
              9,
              14,
              19,
              3,
              4,
              15,
              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 {
          "21",
          "1 -0.68",
          "11 0.34",
          "13 0.14",
          "14 0.28",
          "19 -0.28",
          "2 -0.68",
          "20 0.14",
          "23 0.45",
          "24 0.06",
          "25 -0.14",
          "26 0.49",
          "27 0.34",
          "28 0.66",
          "29 0.06",
          "3 -0.57",
          "4 -0.43",
          "5 -0.57",
          "52 0.4",
          "55 0.4",
          "56 0.15",
          "6 -0.57"
        }
      },
      {
        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 { 58, 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 7 8 11 15 16 rings",
          "6 13 19 21 24 25 26 rings",
          "6 7 8 9 10 12 14 rings",
          "6 9 10 13 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}