PC-Compounds ::= {
  {
    id {
      id cid 71886
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 9,
          value 1
        },
        {
          aid 10,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        11,
        12,
        15,
        18,
        38,
        18,
        19,
        11,
        13,
        15,
        14,
        19,
        36,
        9,
        20,
        10,
        14,
        27,
        13,
        16,
        17,
        18,
        28,
        15,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        20,
        21,
        37,
        22,
        23,
        24,
        39,
        25,
        40,
        26,
        41,
        26,
        42,
        43
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 6,
        bottom 14,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 6,
        top 12,
        bottom 18,
        below 28,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 7,
        top 11,
        bottom 15,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 8,
        top 19,
        bottom 21,
        below 37,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -35346, 10, -4 },
              { -118, 10, -2 },
              { -55023, 10, -4 },
              { -34937, 10, -4 },
              { 1551, 10, -3 },
              { -24965, 10, -4 },
              { 4135, 10, -4 },
              { 36407, 10, -4 },
              { 43396, 10, -4 },
              { 49862, 10, -4 },
              { -21223, 10, -4 },
              { -47116, 10, -4 },
              { -38854, 10, -4 },
              { -9237, 10, -4 },
              { -14563, 10, -4 },
              { -51507, 10, -4 },
              { -59259, 10, -4 },
              { -42377, 10, -4 },
              { 15581, 10, -4 },
              { 28335, 10, -4 },
              { 35566, 10, -4 },
              { 32643, 10, -4 },
              { 44977, 10, -4 },
              { 3932, 10, -3 },
              { 51652, 10, -4 },
              { 48823, 10, -4 },
              { -18968, 10, -4 },
              { -39518, 10, -4 },
              { -9666, 10, -4 },
              { -56154, 10, -4 },
              { -58964, 10, -4 },
              { -43124, 10, -4 },
              { -64605, 10, -4 },
              { -56405, 10, -4 },
              { -66413, 10, -4 },
              { 5257, 10, -4 },
              { 25811, 10, -4 },
              { -57532, 10, -4 },
              { 2524, 10, -3 },
              { 47269, 10, -4 },
              { 37111, 10, -4 },
              { 59029, 10, -4 },
              { 54012, 10, -4 }
            },
            y {
              { 22395, 10, -4 },
              { -10653, 10, -4 },
              { -20771, 10, -4 },
              { -23696, 10, -4 },
              { 5103, 10, -4 },
              { -1376, 10, -4 },
              { 11136, 10, -4 },
              { 19504, 10, -4 },
              { 25712, 10, -4 },
              { 3149, 10, -3 },
              { 11904, 10, -4 },
              { 8066, 10, -4 },
              { -4053, 10, -4 },
              { 11384, 10, -4 },
              { -2478, 10, -4 },
              { 7346, 10, -4 },
              { 10467, 10, -4 },
              { -17126, 10, -4 },
              { 7963, 10, -4 },
              { 8559, 10, -4 },
              { -4711, 10, -4 },
              { -14169, 10, -4 },
              { -7153, 10, -4 },
              { -26415, 10, -4 },
              { -194, 10, -2 },
              { -29031, 10, -4 },
              { 11873, 10, -4 },
              { -5338, 10, -4 },
              { 18604, 10, -4 },
              { 16732, 10, -4 },
              { -535, 10, -4 },
              { 525, 10, -3 },
              { 19613, 10, -4 },
              { 11396, 10, -4 },
              { 2207, 10, -4 },
              { 13437, 10, -4 },
              { 10969, 10, -4 },
              { -2933, 10, -3 },
              { -12236, 10, -4 },
              { 113, 10, -4 },
              { -33917, 10, -4 },
              { -21452, 10, -4 },
              { -38571, 10, -4 }
            },
            z {
              { -45, 10, -4 },
              { -17211, 10, -4 },
              { 8, 10, -4 },
              { 10382, 10, -4 },
              { -18005, 10, -4 },
              { 42, 10, -4 },
              { 1289, 10, -4 },
              { -3368, 10, -4 },
              { 4801, 10, -4 },
              { 12211, 10, -4 },
              { 4993, 10, -4 },
              { 1721, 10, -4 },
              { -3098, 10, -4 },
              { -4581, 10, -4 },
              { -8727, 10, -4 },
              { 16409, 10, -4 },
              { -7267, 10, -4 },
              { 3254, 10, -4 },
              { -6045, 10, -4 },
              { 2217, 10, -4 },
              { 2018, 10, -4 },
              { 11706, 10, -4 },
              { -7847, 10, -4 },
              { 11523, 10, -4 },
              { -8032, 10, -4 },
              { 1654, 10, -4 },
              { 157, 10, -2 },
              { -13986, 10, -4 },
              { -12834, 10, -4 },
              { 19663, 10, -4 },
              { 1794, 10, -3 },
              { 23148, 10, -4 },
              { -4438, 10, -4 },
              { -17811, 10, -4 },
              { -6543, 10, -4 },
              { 11131, 10, -4 },
              { 12642, 10, -4 },
              { 4091, 10, -4 },
              { 19417, 10, -4 },
              { -15583, 10, -4 },
              { 19058, 10, -4 },
              { -15735, 10, -4 },
              { 1504, 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 "000118CE00000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 663546, 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 { 54535, 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 {
                  "11405975 8 18340770355617437488",
                  "11796584 16 18411423868985393383",
                  "12107183 9 18050570634018620441",
                  "12596602 18 18201163242835838411",
                  "12633257 1 18269847440852874019",
                  "12670546 56 18409164403008518981",
                  "12892183 10 18338236067267344853",
                  "13073987 5 18340771528760538329",
                  "13167823 11 18410855460154613591",
                  "13533116 47 18408605846463405712",
                  "13583140 156 18269832180765889049",
                  "13914758 101 18265327314735096373",
                  "14341114 176 18336272257832409017",
                  "14420673 8 18194969530454518174",
                  "14739800 52 17346021373269403976",
                  "14910302 57 17895185589217703717",
                  "15196674 1 18410293631451504487",
                  "15537594 2 17676776370230497027",
                  "15880784 105 18342463663827672259",
                  "17349148 13 18059573538411417245",
                  "17492 89 18410573989626104330",
                  "17844677 252 18410578348896869857",
                  "17857418 61 18334293128328477259",
                  "1813 80 16587744243876571085",
                  "19958102 18 18040984125912887415",
                  "21033648 29 16700030640655639458",
                  "21065198 48 18342178881747294257",
                  "21859007 373 17606662657227392333",
                  "2215653 11 17968093075932390639",
                  "22950370 63 18188495662103738190",
                  "23559900 14 18408600370486027169",
                  "239999 70 18342461448294434262",
                  "25222932 49 18056758964669294430",
                  "3004659 81 18260830375752396194",
                  "3411729 13 18271522092116175272",
                  "3421961 26 18409444757441565144",
                  "4073 2 18261116317621708592",
                  "465052 167 18341054008649027982",
                  "474 4 12966830356604143642",
                  "5104073 3 18343308071736125817",
                  "7970288 3 18048031870814485938",
                  "960060 61 17386014931681589950",
                  "9709674 26 18188214294079100002"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49054, 10, -2 },
                  { 149, 10, -1 },
                  { 314, 10, -2 },
                  { 125, 10, -2 },
                  { 248, 10, -2 },
                  { 14, 10, -2 },
                  { 3, 10, -2 },
                  { -314, 10, -2 },
                  { -194, 10, -2 },
                  { -343, 10, -2 },
                  { -97, 10, -2 },
                  { -12, 10, -2 },
                  { -8, 10, -2 },
                  { 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 { 1032256, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2777, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              563,
              230,
              660,
              625,
              167,
              413,
              614,
              136,
              400,
              356,
              535,
              580,
              325,
              47,
              432,
              69,
              23,
              55,
              5,
              439,
              627,
              225,
              704,
              267,
              107,
              262,
              92,
              180,
              541,
              241,
              141,
              531,
              132,
              84,
              365,
              185,
              269,
              663,
              75,
              67,
              28,
              328,
              11,
              243,
              506,
              165,
              459,
              553,
              540,
              35,
              493,
              275,
              260,
              130,
              303,
              637,
              154,
              349,
              174,
              103,
              39,
              482,
              108,
              650,
              36,
              319,
              586,
              16,
              131,
              696,
              249,
              456,
              247,
              207,
              50,
              417,
              232,
              298,
              19,
              629,
              479,
              222,
              3,
              624,
              695,
              212,
              34,
              221,
              43,
              522,
              405,
              7,
              48,
              435,
              600,
              484,
              160,
              32,
              31,
              386,
              122,
              438,
              334,
              198,
              315,
              214,
              246,
              109,
              462,
              153,
              236,
              9,
              163,
              565,
              99,
              238,
              332,
              60,
              667,
              390,
              373,
              70,
              370,
              501,
              643,
              33,
              287,
              317,
              111,
              313,
              208,
              215,
              193,
              559,
              693,
              17,
              341,
              224,
              345,
              566,
              597,
              58,
              237,
              37,
              513,
              440,
              450,
              121,
              2,
              542,
              290,
              628,
              46,
              30,
              8,
              534,
              110,
              166,
              511,
              442,
              21,
              234,
              173,
              42,
              520,
              22,
              98,
              460,
              140,
              71,
              10,
              101,
              486,
              223,
              178,
              582,
              106,
              1,
              619,
              147,
              266,
              190,
              176,
              631,
              374,
              196,
              652,
              270,
              388,
              115,
              72,
              26,
              377,
              27,
              391,
              126,
              509,
              467,
              431
            }
          }
        }
      }
    },
    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 -0.45",
          "10 -0.37",
          "11 0.44",
          "12 0.23",
          "13 0.36",
          "14 0.28",
          "15 0.58",
          "18 0.66",
          "19 0.57",
          "2 -0.57",
          "20 0.45",
          "21 -0.14",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.65",
          "36 0.37",
          "38 0.5",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.57",
          "6 -0.59",
          "7 -0.65",
          "8 -0.56",
          "9 0.69"
        }
      },
      {
        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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "3 12 16 17 hydrophobe",
          "3 3 4 18 anion",
          "4 6 11 14 15 rings",
          "6 21 22 23 24 25 26 rings",
          "7 1 6 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}