PC-Compounds ::= {
  {
    id {
      id cid 68978978
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        7,
        12,
        8,
        21,
        9,
        22,
        23,
        41,
        23,
        8,
        9,
        14,
        10,
        11,
        10,
        11,
        24,
        25,
        13,
        26,
        27,
        15,
        16,
        20,
        28,
        17,
        29,
        18,
        30,
        19,
        31,
        19,
        32,
        33,
        23,
        34,
        35,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 6,
        lbottom 28,
        right 20,
        rtop 23,
        rbottom 34,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -2091, 10, -3 },
              { 21498, 10, -4 },
              { 18523, 10, -4 },
              { 63406, 10, -4 },
              { 63643, 10, -4 },
              { 20435, 10, -4 },
              { -7351, 10, -4 },
              { 14236, 10, -4 },
              { 12741, 10, -4 },
              { 343, 10, -4 },
              { -1152, 10, -4 },
              { -2816, 10, -3 },
              { -4285, 10, -3 },
              { 34971, 10, -4 },
              { -50202, 10, -4 },
              { -49154, 10, -4 },
              { -63857, 10, -4 },
              { -62809, 10, -4 },
              { -70161, 10, -4 },
              { 42995, 10, -4 },
              { 25746, 10, -4 },
              { 20456, 10, -4 },
              { 57614, 10, -4 },
              { -4509, 10, -4 },
              { -6554, 10, -4 },
              { -25406, 10, -4 },
              { -26257, 10, -4 },
              { 39256, 10, -4 },
              { -45404, 10, -4 },
              { -43534, 10, -4 },
              { -69581, 10, -4 },
              { -67717, 10, -4 },
              { -80792, 10, -4 },
              { 38984, 10, -4 },
              { 17088, 10, -4 },
              { 31824, 10, -4 },
              { 31823, 10, -4 },
              { 1081, 10, -3 },
              { 26666, 10, -4 },
              { 25559, 10, -4 },
              { 73168, 10, -4 }
            },
            y {
              { -489, 10, -3 },
              { -25537, 10, -4 },
              { 21685, 10, -4 },
              { 8164, 10, -4 },
              { 816, 10, -4 },
              { -1896, 10, -4 },
              { -3909, 10, -4 },
              { -14261, 10, -4 },
              { 9463, 10, -4 },
              { -15267, 10, -4 },
              { 8457, 10, -4 },
              { 7121, 10, -4 },
              { 4059, 10, -4 },
              { -845, 10, -4 },
              { 4888, 10, -4 },
              { 385, 10, -4 },
              { 2043, 10, -4 },
              { -2461, 10, -4 },
              { -1633, 10, -4 },
              { 3246, 10, -4 },
              { -33101, 10, -4 },
              { 29694, 10, -4 },
              { 378, 10, -3 },
              { -24894, 10, -4 },
              { 17645, 10, -4 },
              { 11291, 10, -4 },
              { 14616, 10, -4 },
              { -395, 10, -3 },
              { 7716, 10, -4 },
              { -32, 10, -3 },
              { 2682, 10, -4 },
              { -5329, 10, -4 },
              { -3853, 10, -4 },
              { 6194, 10, -4 },
              { -37119, 10, -4 },
              { -27011, 10, -4 },
              { -41464, 10, -4 },
              { 32342, 10, -4 },
              { 24495, 10, -4 },
              { 38891, 10, -4 },
              { 8707, 10, -4 }
            },
            z {
              { 988, 10, -4 },
              { 7391, 10, -4 },
              { -1199, 10, -4 },
              { -15577, 10, -4 },
              { 6019, 10, -4 },
              { 3117, 10, -4 },
              { 1683, 10, -4 },
              { 4915, 10, -4 },
              { 6, 10, -2 },
              { 4198, 10, -4 },
              { -117, 10, -4 },
              { -1614, 10, -4 },
              { -1682, 10, -4 },
              { 3874, 10, -4 },
              { 10143, 10, -4 },
              { -1357, 10, -3 },
              { 1008, 10, -3 },
              { -13632, 10, -4 },
              { -1807, 10, -4 },
              { -6165, 10, -4 },
              { -3922, 10, -4 },
              { 10435, 10, -4 },
              { -4157, 10, -4 },
              { 5606, 10, -4 },
              { -2139, 10, -4 },
              { -11392, 10, -4 },
              { 6183, 10, -4 },
              { 13378, 10, -4 },
              { 19475, 10, -4 },
              { -22845, 10, -4 },
              { 19288, 10, -4 },
              { -22887, 10, -4 },
              { -1856, 10, -4 },
              { -15807, 10, -4 },
              { -9281, 10, -4 },
              { -10683, 10, -4 },
              { -356, 10, -4 },
              { 14883, 10, -4 },
              { 17797, 10, -4 },
              { 7447, 10, -4 },
              { -14771, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "041C892200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 930192, 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 { 40654, 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 {
                  "10366900 7 18333731321284821505",
                  "10693767 8 18059295358112934310",
                  "11646440 116 18272375282277967568",
                  "11719270 70 18260259729444908506",
                  "11796584 16 15123792894114969324",
                  "12166972 35 17346599698620091385",
                  "12236239 1 17847062169052296897",
                  "12403259 415 18187916305549722365",
                  "12730499 353 18334579057302325163",
                  "13540713 4 18051981621449295200",
                  "13540713 5 18053110523480145056",
                  "13836976 161 18260833713137001966",
                  "13899415 154 18413111662716251736",
                  "14170010 4 18412822512437895104",
                  "14849402 71 18199749305063928744",
                  "15183329 4 18272092707689096684",
                  "15537594 2 18272645745290691079",
                  "15849732 13 16774079587606462276",
                  "1601671 61 18410009931802930466",
                  "18681886 176 17346590906963979819",
                  "20645477 70 18335979753802214651",
                  "21033648 29 17749936826856765661",
                  "21267235 1 18272937150468971533",
                  "21344244 181 17846230925493731782",
                  "21521721 280 18338239362066774280",
                  "21641784 216 18041856008052517668",
                  "220451 1 18060417993981287503",
                  "22224240 67 18410287034682366570",
                  "23536379 177 16271930410707465393",
                  "23557571 272 17095797742714283861",
                  "23559900 14 18334573598784046313",
                  "23569943 247 17700990846496232910",
                  "3178227 256 18336555991993650881",
                  "335352 9 18409450310955520460",
                  "34797466 226 16415478277228497592",
                  "3545911 37 18334294284296925323",
                  "4072396 5 18261099769661375850",
                  "4073 2 17894918404399222083",
                  "4340502 62 16081085978978598994",
                  "59755656 215 18407758131688558437"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44398, 10, -2 },
                  { 17, 10, 0 },
                  { 226, 10, -2 },
                  { 109, 10, -2 },
                  { 1281, 10, -2 },
                  { 78, 10, -2 },
                  { -2, 10, -1 },
                  { -178, 10, -2 },
                  { -349, 10, -2 },
                  { -332, 10, -2 },
                  { 45, 10, -2 },
                  { 51, 10, -2 },
                  { -1, 10, -1 },
                  { -5, 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 { 940575, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2479, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              9,
              23,
              26,
              28,
              12,
              18,
              31,
              14,
              20,
              29,
              27,
              24,
              37,
              11,
              22,
              10,
              16,
              17,
              13,
              15,
              21,
              30,
              2,
              7,
              35,
              34,
              32,
              3,
              33,
              4,
              5,
              19,
              8,
              6,
              36,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 0.42",
          "13 -0.14",
          "14 -0.18",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.14",
          "21 0.28",
          "22 0.28",
          "23 0.71",
          "24 0.15",
          "25 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.65",
          "41 0.5",
          "5 -0.57",
          "6 0.03",
          "7 0.08",
          "8 0.08",
          "9 0.08"
        }
      },
      {
        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 { 7, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 23 anion",
          "6 13 15 16 17 18 19 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}