PC-Compounds ::= {
  {
    id {
      id cid 235321
    },
    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
      },
      element {
        o,
        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,
        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,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        10,
        13,
        11,
        12,
        8,
        37,
        20,
        26,
        21,
        27,
        24,
        28,
        25,
        29,
        9,
        10,
        12,
        11,
        13,
        30,
        14,
        31,
        15,
        32,
        33,
        34,
        35,
        36,
        16,
        17,
        18,
        19,
        20,
        38,
        22,
        39,
        21,
        40,
        23,
        41,
        24,
        25,
        24,
        42,
        25,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 3,
        top 9,
        bottom 10,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 11,
        bottom 13,
        below 30,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 8,
        bottom 14,
        below 31,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 9,
        bottom 15,
        below 32,
        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,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 5876, 10, -4 },
              { -6898, 10, -4 },
              { 9814, 10, -4 },
              { 59756, 10, -4 },
              { -61031, 10, -4 },
              { 65329, 10, -4 },
              { -65899, 10, -4 },
              { 6419, 10, -4 },
              { -7878, 10, -4 },
              { 14369, 10, -4 },
              { -15738, 10, -4 },
              { 6419, 10, -4 },
              { -7301, 10, -4 },
              { 27976, 10, -4 },
              { -29115, 10, -4 },
              { 37759, 10, -4 },
              { 30799, 10, -4 },
              { -3907, 10, -3 },
              { -31598, 10, -4 },
              { 50313, 10, -4 },
              { -51429, 10, -4 },
              { 43352, 10, -4 },
              { -43957, 10, -4 },
              { 5311, 10, -3 },
              { -53873, 10, -4 },
              { 60082, 10, -4 },
              { -57732, 10, -4 },
              { 67374, 10, -4 },
              { -67231, 10, -4 },
              { -11104, 10, -4 },
              { 15997, 10, -4 },
              { -17573, 10, -4 },
              { 8533, 10, -4 },
              { 13401, 10, -4 },
              { -8816, 10, -4 },
              { -1467, 10, -3 },
              { 835, 10, -3 },
              { 35717, 10, -4 },
              { 2342, 10, -3 },
              { -3662, 10, -3 },
              { -24084, 10, -4 },
              { 44814, 10, -4 },
              { -45794, 10, -4 },
              { 6815, 10, -3 },
              { 62077, 10, -4 },
              { 50628, 10, -4 },
              { -49493, 10, -4 },
              { -55816, 10, -4 },
              { -665, 10, -2 },
              { 77611, 10, -4 },
              { 66665, 10, -4 },
              { 60711, 10, -4 },
              { -65678, 10, -4 },
              { -77376, 10, -4 },
              { -60122, 10, -4 }
            },
            y {
              { -3891, 10, -4 },
              { 6195, 10, -4 },
              { 25993, 10, -4 },
              { 12913, 10, -4 },
              { 6301, 10, -4 },
              { -14146, 10, -4 },
              { -15132, 10, -4 },
              { 12332, 10, -4 },
              { 10706, 10, -4 },
              { 6186, 10, -4 },
              { 11198, 10, -4 },
              { 5052, 10, -4 },
              { -2709, 10, -4 },
              { 792, 10, -4 },
              { 4201, 10, -4 },
              { 9387, 10, -4 },
              { -12797, 10, -4 },
              { 8478, 10, -4 },
              { -6578, 10, -4 },
              { 4412, 10, -4 },
              { 2018, 10, -4 },
              { -17772, 10, -4 },
              { -13037, 10, -4 },
              { -9167, 10, -4 },
              { -8739, 10, -4 },
              { 14761, 10, -4 },
              { 17359, 10, -4 },
              { -28137, 10, -4 },
              { -26181, 10, -4 },
              { 18576, 10, -4 },
              { 13609, 10, -4 },
              { 21682, 10, -4 },
              { -5648, 10, -4 },
              { 9421, 10, -4 },
              { -11262, 10, -4 },
              { -3351, 10, -4 },
              { 30616, 10, -4 },
              { 19998, 10, -4 },
              { -19772, 10, -4 },
              { 16919, 10, -4 },
              { -1019, 10, -3 },
              { -28419, 10, -4 },
              { -21412, 10, -4 },
              { 21755, 10, -4 },
              { 5274, 10, -4 },
              { 19001, 10, -4 },
              { 14953, 10, -4 },
              { 26424, 10, -4 },
              { 194, 10, -2 },
              { -30352, 10, -4 },
              { -30937, 10, -4 },
              { -34077, 10, -4 },
              { -22987, 10, -4 },
              { -30148, 10, -4 },
              { -34087, 10, -4 }
            },
            z {
              { -18283, 10, -4 },
              { 17814, 10, -4 },
              { 796, 10, -4 },
              { 4804, 10, -4 },
              { -10487, 10, -4 },
              { 1732, 10, -4 },
              { 653, 10, -3 },
              { -962, 10, -4 },
              { -5477, 10, -4 },
              { -12446, 10, -4 },
              { 7593, 10, -4 },
              { 12443, 10, -4 },
              { -12693, 10, -4 },
              { -8647, 10, -4 },
              { 7279, 10, -4 },
              { -3607, 10, -4 },
              { -10178, 10, -4 },
              { -154, 10, -3 },
              { 15815, 10, -4 },
              { -112, 10, -4 },
              { -1823, 10, -4 },
              { -6683, 10, -4 },
              { 15533, 10, -4 },
              { -165, 10, -3 },
              { 6713, 10, -4 },
              { 18942, 10, -4 },
              { -18868, 10, -4 },
              { -147, 10, -4 },
              { -2391, 10, -4 },
              { -124, 10, -2 },
              { -20379, 10, -4 },
              { 10305, 10, -4 },
              { 11514, 10, -4 },
              { 19647, 10, -4 },
              { -6024, 10, -4 },
              { -20755, 10, -4 },
              { -7631, 10, -4 },
              { -2458, 10, -4 },
              { -14035, 10, -4 },
              { -79, 10, -2 },
              { 22776, 10, -4 },
              { -8135, 10, -4 },
              { 22209, 10, -4 },
              { 21299, 10, -4 },
              { 24024, 10, -4 },
              { 22471, 10, -4 },
              { -25674, 10, -4 },
              { -13025, 10, -4 },
              { -25103, 10, -4 },
              { 3045, 10, -4 },
              { -10712, 10, -4 },
              { 6201, 10, -4 },
              { -12745, 10, -4 },
              { -1441, 10, -4 },
              { 212, 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 "0003973900000006"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1347133, 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 { 61328, 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 {
                  "10369192 42 9871453323150484258",
                  "10670039 82 16370441147230924935",
                  "10835480 77 18407757045009864693",
                  "117089 54 17836654020603231678",
                  "11796584 16 17168150057059747728",
                  "12236239 1 16774078466266453037",
                  "12403259 118 17202771380479735824",
                  "12516196 113 18411139151313583976",
                  "12596602 18 17489317381536431131",
                  "12788726 201 14924225972155181020",
                  "13533116 47 18272091566008634362",
                  "13782708 43 18260270789064498323",
                  "14251751 18 18338523044561677371",
                  "14294032 229 15648450014278788725",
                  "14341114 328 16272212985485967256",
                  "14787075 74 16415763019973583448",
                  "14848160 23 18409169900281502858",
                  "14849402 71 15051162523201491387",
                  "14856354 85 13973958840151185757",
                  "15183329 4 15430037655907208003",
                  "15475509 8 16081373994805340444",
                  "15510800 12 18189075164503247491",
                  "17349148 13 17203615891240446501",
                  "18335252 114 11602812545165718611",
                  "190975 80 17632295735182808427",
                  "19377110 9 16200435740805675855",
                  "20028762 73 18340210692026926950",
                  "20197701 30 18335140886158921587",
                  "2026 5 18335702719948847515",
                  "20567600 75 18335420153637902141",
                  "21130935 74 18342461434629161586",
                  "21267235 1 17988933228505886006",
                  "21623969 137 18201725050101475750",
                  "22393880 68 18040431110165710115",
                  "23559900 14 18261392282319389281",
                  "23572383 38 18335430053432628434",
                  "24771293 8 14404892609883701498",
                  "3004659 81 16877670058727152470",
                  "3383291 50 17895483630437949699",
                  "3459 83 14129053716375112472",
                  "392239 28 14764344929714200675",
                  "4058900 60 12108051272571136145",
                  "4340502 62 18342458166617660082",
                  "439807 62 18339365283897093079",
                  "465052 167 18273219694575898108",
                  "5104073 3 18059018280960642896",
                  "5283173 99 18114179675298426101",
                  "5718773 13 18339082700586724335",
                  "57307002 182 17560221593242155106",
                  "6009941 240 18188207603005414589",
                  "6442390 28 13398630528710040252",
                  "9689198 14 10015578424269646642"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55572, 10, -2 },
                  { 1888, 10, -2 },
                  { 226, 10, -2 },
                  { 16, 10, -1 },
                  { 21, 10, -2 },
                  { 91, 10, -2 },
                  { 15, 10, -2 },
                  { 893, 10, -2 },
                  { 97, 10, -2 },
                  { -67, 10, -2 },
                  { -5, 10, -2 },
                  { 65, 10, -2 },
                  { -29, 10, -2 },
                  { 231, 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 { 1206194, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3075, 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 {
              6,
              146,
              1,
              280,
              541,
              199,
              107,
              217,
              423,
              270,
              397,
              387,
              389,
              364,
              353,
              72,
              58,
              237,
              175,
              129,
              3,
              533,
              39,
              111,
              189,
              229,
              61,
              341,
              598,
              236,
              395,
              396,
              75,
              167,
              591,
              2,
              382,
              301,
              135,
              417,
              177,
              376,
              94,
              140,
              409,
              456,
              242,
              90,
              560,
              114,
              355,
              219,
              110,
              86,
              267,
              273,
              266,
              250,
              182,
              103,
              102,
              421,
              59,
              127,
              197,
              56,
              326,
              126,
              258,
              304,
              241,
              602,
              316,
              300,
              42,
              294,
              116,
              216,
              165,
              16,
              240,
              185,
              260,
              546,
              60,
              99,
              134,
              346,
              227,
              276,
              247,
              502,
              347,
              261,
              184,
              92,
              76,
              519,
              208,
              157,
              414,
              118,
              595,
              20,
              40,
              41,
              302,
              572,
              476,
              11,
              125,
              155,
              313,
              561,
              486,
              458,
              214,
              183,
              36,
              171,
              21,
              203,
              13,
              393,
              381,
              311,
              131,
              475,
              518,
              259,
              172,
              79,
              552,
              29,
              510,
              96,
              28,
              356,
              495,
              88,
              136,
              15,
              563,
              611,
              436,
              159,
              87,
              9,
              31,
              66,
              293,
              337,
              70,
              352,
              482,
              361,
              442,
              448,
              474,
              253,
              178,
              181,
              315,
              152,
              464,
              151,
              4,
              55,
              128,
              551,
              120,
              200,
              432,
              215,
              54,
              252,
              23,
              374,
              10,
              212,
              17,
              564,
              37,
              452,
              143,
              8,
              166,
              130,
              5,
              268,
              555,
              33,
              27,
              7,
              80,
              68,
              357,
              14,
              97,
              583,
              119,
              481,
              194,
              43,
              198,
              366,
              549,
              174,
              375,
              24,
              444,
              372,
              163,
              51,
              34,
              85,
              30,
              150,
              154,
              345,
              81,
              320,
              323,
              153,
              278,
              450,
              343
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.56",
          "10 0.42",
          "11 0.42",
          "12 0.28",
          "13 0.28",
          "14 -0.14",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.56",
          "20 0.08",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 0.08",
          "26 0.28",
          "27 0.28",
          "28 0.28",
          "29 0.28",
          "3 -0.68",
          "37 0.4",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.36",
          "6 -0.36",
          "7 -0.36",
          "8 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 { 72, 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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 1 8 9 10 13 rings",
          "5 2 8 9 11 12 rings",
          "6 14 16 17 20 22 24 rings",
          "6 15 18 19 21 23 25 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 1
    }
  }
}