PC-Compounds ::= {
  {
    id {
      id cid 68934187
    },
    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,
        62,
        63,
        64,
        65,
        66
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        36,
        37
      },
      aid2 {
        15,
        20,
        18,
        57,
        18,
        23,
        8,
        11,
        41,
        21,
        27,
        28,
        27,
        36,
        9,
        10,
        38,
        12,
        13,
        18,
        39,
        40,
        14,
        19,
        16,
        42,
        17,
        43,
        22,
        23,
        16,
        17,
        44,
        45,
        24,
        46,
        21,
        47,
        48,
        49,
        50,
        25,
        51,
        26,
        25,
        52,
        53,
        29,
        30,
        31,
        54,
        55,
        56,
        32,
        58,
        33,
        59,
        35,
        60,
        34,
        61,
        34,
        62,
        63,
        37,
        64,
        37,
        65,
        66
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 10,
        below 38,
        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,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 15848, 10, -4 },
              { -49515, 10, -4 },
              { -46989, 10, -4 },
              { -20418, 10, -4 },
              { -38089, 10, -4 },
              { 4369, 10, -3 },
              { 49724, 10, -4 },
              { -37921, 10, -4 },
              { -23541, 10, -4 },
              { -46092, 10, -4 },
              { -35896, 10, -4 },
              { -15088, 10, -4 },
              { -1876, 10, -3 },
              { -25311, 10, -4 },
              { 2928, 10, -4 },
              { -1854, 10, -4 },
              { -5525, 10, -4 },
              { -47444, 10, -4 },
              { -44439, 10, -4 },
              { 23938, 10, -4 },
              { 37945, 10, -4 },
              { -23267, 10, -4 },
              { -16203, 10, -4 },
              { -42395, 10, -4 },
              { -31809, 10, -4 },
              { -168, 10, -3 },
              { 49561, 10, -4 },
              { 43351, 10, -4 },
              { 6609, 10, -4 },
              { 3608, 10, -4 },
              { 54873, 10, -4 },
              { 20186, 10, -4 },
              { 17183, 10, -4 },
              { 25472, 10, -4 },
              { 60731, 10, -4 },
              { 55499, 10, -4 },
              { 61092, 10, -4 },
              { -4295, 10, -3 },
              { -41551, 10, -4 },
              { -56239, 10, -4 },
              { -35508, 10, -4 },
              { -18607, 10, -4 },
              { -2522, 10, -3 },
              { 4123, 10, -4 },
              { -185, 10, -3 },
              { -52818, 10, -4 },
              { 24498, 10, -4 },
              { 19832, 10, -4 },
              { 4422, 10, -3 },
              { 37413, 10, -4 },
              { -16445, 10, -4 },
              { -49117, 10, -4 },
              { -30479, 10, -4 },
              { 38313, 10, -4 },
              { 53468, 10, -4 },
              { 37711, 10, -4 },
              { -50498, 10, -4 },
              { 2749, 10, -4 },
              { -1361, 10, -4 },
              { 54827, 10, -4 },
              { 2665, 10, -3 },
              { 21404, 10, -4 },
              { 36052, 10, -4 },
              { 65005, 10, -4 },
              { 55506, 10, -4 },
              { 65593, 10, -4 }
            },
            y {
              { -26316, 10, -4 },
              { -40749, 10, -4 },
              { -36501, 10, -4 },
              { 17608, 10, -4 },
              { 4319, 10, -4 },
              { -22407, 10, -4 },
              { -6687, 10, -4 },
              { -948, 10, -3 },
              { -14007, 10, -4 },
              { -18072, 10, -4 },
              { 15082, 10, -4 },
              { -14482, 10, -4 },
              { -17674, 10, -4 },
              { 23879, 10, -4 },
              { -22291, 10, -4 },
              { -18623, 10, -4 },
              { -21817, 10, -4 },
              { -32503, 10, -4 },
              { 17088, 10, -4 },
              { -26567, 10, -4 },
              { -3122, 10, -3 },
              { 34681, 10, -4 },
              { 22054, 10, -4 },
              { 2789, 10, -3 },
              { 36687, 10, -4 },
              { 25375, 10, -4 },
              { -10204, 10, -4 },
              { -265, 10, -2 },
              { 23437, 10, -4 },
              { 30401, 10, -4 },
              { -2461, 10, -4 },
              { 26527, 10, -4 },
              { 3349, 10, -3 },
              { 31554, 10, -4 },
              { 9675, 10, -4 },
              { 5175, 10, -4 },
              { 13638, 10, -4 },
              { -10194, 10, -4 },
              { -17884, 10, -4 },
              { -1402, 10, -3 },
              { 5741, 10, -4 },
              { -11653, 10, -4 },
              { -17343, 10, -4 },
              { -1875, 10, -3 },
              { -24653, 10, -4 },
              { 10417, 10, -4 },
              { -16552, 10, -4 },
              { -33683, 10, -4 },
              { -31789, 10, -4 },
              { -41447, 10, -4 },
              { 42844, 10, -4 },
              { 29521, 10, -4 },
              { 45327, 10, -4 },
              { -36162, 10, -4 },
              { -27759, 10, -4 },
              { -19348, 10, -4 },
              { -50103, 10, -4 },
              { 19516, 10, -4 },
              { 30626, 10, -4 },
              { -5138, 10, -4 },
              { 24993, 10, -4 },
              { 37036, 10, -4 },
              { 33902, 10, -4 },
              { 16042, 10, -4 },
              { 7814, 10, -4 },
              { 23061, 10, -4 }
            },
            z {
              { -5497, 10, -4 },
              { 16576, 10, -4 },
              { -5577, 10, -4 },
              { 2094, 10, -3 },
              { 5068, 10, -4 },
              { -7242, 10, -4 },
              { 9424, 10, -4 },
              { 58, 10, -3 },
              { -1045, 10, -4 },
              { 10372, 10, -4 },
              { -3313, 10, -4 },
              { 1004, 10, -3 },
              { -13625, 10, -4 },
              { -1054, 10, -4 },
              { -4034, 10, -4 },
              { 8545, 10, -4 },
              { -15121, 10, -4 },
              { 5973, 10, -4 },
              { -14156, 10, -4 },
              { 6253, 10, -4 },
              { 2655, 10, -4 },
              { -9638, 10, -4 },
              { 10178, 10, -4 },
              { -22742, 10, -4 },
              { -20482, 10, -4 },
              { 9292, 10, -4 },
              { -3628, 10, -4 },
              { -21289, 10, -4 },
              { 20343, 10, -4 },
              { -2596, 10, -4 },
              { -13816, 10, -4 },
              { 19506, 10, -4 },
              { -3434, 10, -4 },
              { 7617, 10, -4 },
              { -10386, 10, -4 },
              { 12375, 10, -4 },
              { 2937, 10, -4 },
              { -9156, 10, -4 },
              { 20355, 10, -4 },
              { 11356, 10, -4 },
              { 14789, 10, -4 },
              { 19922, 10, -4 },
              { -22357, 10, -4 },
              { 17593, 10, -4 },
              { -24945, 10, -4 },
              { -16016, 10, -4 },
              { 10689, 10, -4 },
              { 13526, 10, -4 },
              { 11632, 10, -4 },
              { -128, 10, -3 },
              { -744, 10, -3 },
              { -31115, 10, -4 },
              { -2693, 10, -3 },
              { -22485, 10, -4 },
              { -25302, 10, -4 },
              { -27381, 10, -4 },
              { 13789, 10, -4 },
              { 29713, 10, -4 },
              { -12177, 10, -4 },
              { -2431, 10, -3 },
              { 28098, 10, -4 },
              { -12795, 10, -4 },
              { 6941, 10, -4 },
              { -18074, 10, -4 },
              { 22899, 10, -4 },
              { 584, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "041BDA2B00000006"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1505719, 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 { 66031, 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 {
                  "10290309 65 18192718843417164139",
                  "10581848 31 18342183305812029328",
                  "12422481 6 18269564991240282505",
                  "14040221 10 16699807581302392379",
                  "14790565 3 17476363799022170689",
                  "14932702 115 18269832022026283264",
                  "15001296 14 18335140903839781652",
                  "16067690 210 16226333612344342004",
                  "20764821 26 18270956822552840546",
                  "21049683 271 18194412318851522587",
                  "3298306 158 18337941303904874480",
                  "354706 132 17822300072120721406",
                  "4394409 98 17107328097331161016",
                  "463206 1 18196653986837375968",
                  "469060 322 18187097156264275988",
                  "508706 21 18335688438912724949",
                  "5265222 85 17907015432685853336"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 72302, 10, -2 },
                  { 1313, 10, -2 },
                  { 612, 10, -2 },
                  { 194, 10, -2 },
                  { 1234, 10, -2 },
                  { 36, 10, -2 },
                  { 2, 10, -1 },
                  { 423, 10, -2 },
                  { 239, 10, -2 },
                  { -44, 10, -1 },
                  { 2, 10, -1 },
                  { -42, 10, -2 },
                  { -74, 10, -2 },
                  { 385, 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 { 1564129, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3928, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              6,
              210,
              168,
              82,
              80,
              239,
              173,
              211,
              224,
              54,
              71,
              207,
              205,
              113,
              227,
              30,
              83,
              171,
              60,
              177,
              4,
              99,
              176,
              208,
              212,
              68,
              148,
              230,
              132,
              58,
              93,
              188,
              136,
              126,
              72,
              50,
              154,
              141,
              59,
              217,
              209,
              65,
              25,
              145,
              19,
              196,
              167,
              121,
              215,
              139,
              102,
              108,
              144,
              95,
              115,
              197,
              116,
              90,
              109,
              127,
              12,
              5,
              110,
              169,
              190,
              57,
              183,
              180,
              123,
              234,
              149,
              201,
              100,
              178,
              77,
              237,
              175,
              186,
              47,
              70,
              2,
              242,
              114,
              32,
              153,
              48,
              31,
              233,
              125,
              223,
              63,
              129,
              120,
              220,
              135,
              157,
              200,
              152,
              161,
              142,
              118,
              36,
              140,
              151,
              187,
              174,
              185,
              192,
              74,
              89,
              241,
              226,
              166,
              122,
              1,
              66,
              111,
              35,
              219,
              87,
              91,
              105,
              128,
              7,
              62,
              20,
              235,
              170,
              229,
              225,
              98,
              206,
              244,
              159,
              162,
              34,
              150,
              165,
              163,
              181,
              194,
              221,
              79,
              53,
              172,
              189,
              243,
              103,
              231,
              41,
              184,
              143,
              85,
              40,
              38,
              61,
              117,
              42,
              52,
              213,
              94,
              45,
              214,
              133,
              146,
              164,
              191,
              216,
              55,
              17,
              236,
              26,
              97,
              78,
              160,
              130,
              232,
              147,
              69,
              76,
              14,
              106,
              203,
              51,
              8,
              49,
              156,
              228,
              16,
              46,
              13,
              195,
              43,
              64,
              104,
              199,
              101,
              193,
              240,
              81,
              92,
              9,
              204,
              44,
              86,
              202,
              24,
              75,
              138,
              96,
              10,
              88,
              27,
              124,
              23,
              222,
              28,
              15,
              134,
              107,
              33,
              131,
              182,
              238,
              198,
              21,
              112,
              11,
              119,
              218,
              155,
              84,
              73,
              3,
              39,
              158,
              67,
              18,
              179,
              29,
              56,
              137,
              22,
              37
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "56",
          "1 -0.36",
          "10 0.06",
          "11 0.1",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 0.66",
          "19 -0.15",
          "2 -0.65",
          "20 0.28",
          "21 0.37",
          "22 -0.15",
          "23 0.4",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 0.41",
          "28 0.37",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.16",
          "37 -0.15",
          "4 -0.57",
          "41 0.4",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.87",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "57 0.5",
          "58 0.15",
          "59 0.15",
          "6 -0.84",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.62",
          "8 0.51",
          "9 -0.14"
        }
      },
      {
        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 { 12, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 7 acceptor",
          "3 2 3 18 anion",
          "6 11 14 19 22 24 25 rings",
          "6 26 29 30 32 33 34 rings",
          "6 7 27 31 35 36 37 rings",
          "6 9 12 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}