PC-Compounds ::= {
  {
    id {
      id cid 443354
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25
      },
      aid2 {
        13,
        16,
        16,
        22,
        13,
        24,
        17,
        43,
        18,
        44,
        21,
        45,
        23,
        46,
        25,
        47,
        26,
        48,
        26,
        12,
        13,
        15,
        27,
        14,
        20,
        28,
        29,
        19,
        30,
        31,
        19,
        23,
        17,
        32,
        18,
        33,
        21,
        34,
        35,
        24,
        26,
        22,
        36,
        25,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 15,
        bottom 13,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 20,
        bottom 14,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 11,
        bottom 3,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 1,
        top 17,
        bottom 2,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 4,
        top 16,
        bottom 18,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 5,
        top 21,
        bottom 17,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 6,
        top 18,
        bottom 22,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 2,
        top 21,
        bottom 25,
        below 37,
        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
        },
        conformers {
          {
            x {
              { -421, 10, -3 },
              { -20558, 10, -4 },
              { 12285, 10, -4 },
              { -2152, 10, -3 },
              { -49865, 10, -4 },
              { -54615, 10, -4 },
              { 6808, 10, -4 },
              { -2416, 10, -3 },
              { 57173, 10, -4 },
              { 50273, 10, -4 },
              { 18042, 10, -4 },
              { 32073, 10, -4 },
              { 7778, 10, -4 },
              { 32867, 10, -4 },
              { 15025, 10, -4 },
              { -15704, 10, -4 },
              { -2633, 10, -3 },
              { -39544, 10, -4 },
              { 23144, 10, -4 },
              { 34569, 10, -4 },
              { -43606, 10, -4 },
              { -31952, 10, -4 },
              { 426, 10, -3 },
              { 25207, 10, -4 },
              { -3539, 10, -3 },
              { 47951, 10, -4 },
              { 18714, 10, -4 },
              { 39362, 10, -4 },
              { 5739, 10, -4 },
              { 2989, 10, -3 },
              { 42973, 10, -4 },
              { -13072, 10, -4 },
              { -27868, 10, -4 },
              { -38965, 10, -4 },
              { 22708, 10, -4 },
              { -46965, 10, -4 },
              { -29181, 10, -4 },
              { -5491, 10, -4 },
              { 3552, 10, -4 },
              { 26873, 10, -4 },
              { -37673, 10, -4 },
              { -43886, 10, -4 },
              { -2014, 10, -3 },
              { -47056, 10, -4 },
              { -51696, 10, -4 },
              { 15376, 10, -4 },
              { -1667, 10, -3 },
              { 663, 10, -2 }
            },
            y {
              { 4017, 10, -4 },
              { -6455, 10, -4 },
              { 17641, 10, -4 },
              { 26113, 10, -4 },
              { 18295, 10, -4 },
              { 3126, 10, -4 },
              { -25817, 10, -4 },
              { -23939, 10, -4 },
              { 5627, 10, -4 },
              { 21216, 10, -4 },
              { -5036, 10, -4 },
              { -3945, 10, -4 },
              { 4098, 10, -4 },
              { -15462, 10, -4 },
              { -19707, 10, -4 },
              { 6086, 10, -4 },
              { 13093, 10, -4 },
              { 14352, 10, -4 },
              { -25303, 10, -4 },
              { 9533, 10, -4 },
              { 1022, 10, -4 },
              { -5062, 10, -4 },
              { -26605, 10, -4 },
              { 19063, 10, -4 },
              { -18913, 10, -4 },
              { 12963, 10, -4 },
              { -2529, 10, -4 },
              { -5863, 10, -4 },
              { 185, 10, -4 },
              { -12513, 10, -4 },
              { -19651, 10, -4 },
              { 12501, 10, -4 },
              { 7764, 10, -4 },
              { 22201, 10, -4 },
              { -35649, 10, -4 },
              { -5843, 10, -4 },
              { 1294, 10, -4 },
              { -22104, 10, -4 },
              { -37191, 10, -4 },
              { 29213, 10, -4 },
              { -25913, 10, -4 },
              { -18591, 10, -4 },
              { 31029, 10, -4 },
              { 26634, 10, -4 },
              { 9115, 10, -4 },
              { -30098, 10, -4 },
              { -24139, 10, -4 },
              { 7645, 10, -4 }
            },
            z {
              { -9856, 10, -4 },
              { 3083, 10, -4 },
              { -699, 10, -4 },
              { -13451, 10, -4 },
              { -11588, 10, -4 },
              { 12557, 10, -4 },
              { -28707, 10, -4 },
              { 23986, 10, -4 },
              { 1468, 10, -4 },
              { 16713, 10, -4 },
              { -9051, 10, -4 },
              { -265, 10, -3 },
              { -2094, 10, -4 },
              { 7486, 10, -4 },
              { -7172, 10, -4 },
              { -1654, 10, -4 },
              { -1012, 10, -3 },
              { -2535, 10, -4 },
              { 1891, 10, -4 },
              { 3225, 10, -4 },
              { 3753, 10, -4 },
              { 1159, 10, -3 },
              { -14762, 10, -4 },
              { 3557, 10, -4 },
              { 16977, 10, -4 },
              { 8054, 10, -4 },
              { -19716, 10, -4 },
              { -10672, 10, -4 },
              { 7991, 10, -4 },
              { 17609, 10, -4 },
              { 7862, 10, -4 },
              { 6881, 10, -4 },
              { -19578, 10, -4 },
              { 5107, 10, -4 },
              { 498, 10, -3 },
              { -4116, 10, -4 },
              { 2011, 10, -3 },
              { -12798, 10, -4 },
              { -12042, 10, -4 },
              { 6911, 10, -4 },
              { 8871, 10, -4 },
              { 23858, 10, -4 },
              { -5175, 10, -4 },
              { -15729, 10, -4 },
              { 1964, 10, -3 },
              { -30401, 10, -4 },
              { 17785, 10, -4 },
              { 4445, 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 "0006C3DA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 635153, 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 { 96719, 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 {
                  "10319926 262 18040987407082921594",
                  "10366900 7 18411412921356478665",
                  "11045977 3 18261673679996945778",
                  "11488393 25 17986133832952262926",
                  "11578080 2 16083314573052504126",
                  "1200032 147 13755590285840244763",
                  "12236239 1 16415479350237267220",
                  "12596602 18 16773516667785929009",
                  "12633257 1 18263934254212441915",
                  "13402501 40 18335421249039276193",
                  "13583140 156 18335415785529476817",
                  "140371 6 18335145258641721237",
                  "14081887 123 18114185250149541267",
                  "14178342 30 17748829622177495979",
                  "14790565 3 18046632489012276412",
                  "14955137 171 18334580187680830548",
                  "15099037 37 18041561446135517913",
                  "15375358 24 18334857195305425587",
                  "17138139 8 16627106794895877799",
                  "17913733 40 18202561795993709050",
                  "1813 80 14201396041318041082",
                  "20261772 1 18268995469797253554",
                  "204376 136 18060698411783931958",
                  "20600515 1 17182220223882382886",
                  "20645477 70 18201151036222239548",
                  "21033648 29 18130209550035951976",
                  "21133410 32 16525886733285242962",
                  "21756936 100 18118682352272192476",
                  "22122407 14 17489602177098005177",
                  "23557571 272 18114760251781084767",
                  "23559900 14 18042694909501153934",
                  "469060 322 18050552230115431271",
                  "49207404 50 18410295817505358190",
                  "495365 180 18129082472943527065",
                  "5104073 3 18263083219549343553",
                  "633830 44 16988581081759157038",
                  "8272917 22 17988363637678541285",
                  "9709674 26 18334862684342481023",
                  "9862522 239 18199180866357813838"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47637, 10, -2 },
                  { 1066, 10, -2 },
                  { 303, 10, -2 },
                  { 173, 10, -2 },
                  { 139, 10, -2 },
                  { 108, 10, -2 },
                  { -17, 10, -2 },
                  { -51, 10, -1 },
                  { 418, 10, -2 },
                  { -69, 10, -2 },
                  { -47, 10, -2 },
                  { 86, 10, -2 },
                  { 109, 10, -2 },
                  { 282, 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 { 1008552, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2619, 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,
              33,
              83,
              44,
              26,
              100,
              90,
              9,
              29,
              31,
              27,
              50,
              76,
              98,
              58,
              79,
              39,
              59,
              41,
              66,
              74,
              91,
              94,
              80,
              56,
              8,
              45,
              70,
              32,
              30,
              89,
              99,
              48,
              49,
              61,
              7,
              62,
              37,
              84,
              92,
              19,
              51,
              63,
              43,
              73,
              88,
              68,
              85,
              47,
              22,
              65,
              4,
              67,
              25,
              15,
              13,
              2,
              35,
              87,
              16,
              86,
              46,
              93,
              53,
              5,
              54,
              69,
              12,
              10,
              96,
              21,
              64,
              20,
              55,
              75,
              36,
              102,
              18,
              52,
              72,
              97,
              3,
              60,
              38,
              101,
              71,
              34,
              42,
              24,
              6,
              82,
              40,
              11,
              77,
              28,
              57,
              17,
              23,
              95,
              81,
              78,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.56",
          "10 -0.57",
          "11 0.14",
          "12 0.14",
          "13 0.56",
          "14 0.14",
          "15 -0.28",
          "16 0.56",
          "17 0.28",
          "18 0.28",
          "19 -0.29",
          "2 -0.56",
          "20 -0.12",
          "21 0.28",
          "22 0.28",
          "23 0.42",
          "24 -0.07",
          "25 0.28",
          "26 0.71",
          "3 -0.36",
          "35 0.15",
          "4 -0.68",
          "40 0.15",
          "43 0.4",
          "44 0.4",
          "45 0.4",
          "46 0.4",
          "47 0.4",
          "48 0.5",
          "5 -0.68",
          "6 -0.68",
          "7 -0.68",
          "8 -0.68",
          "9 -0.65"
        }
      },
      {
        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 { 68, 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 {
          "19",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "3 9 10 26 anion",
          "5 11 12 14 15 19 rings",
          "6 2 16 17 18 21 22 rings",
          "6 3 11 12 13 20 24 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}