PC-Compounds ::= {
  {
    id {
      id cid 70680335
    },
    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,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        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,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        39,
        39,
        39,
        40,
        40,
        40
      },
      aid2 {
        19,
        21,
        21,
        22,
        26,
        31,
        29,
        32,
        29,
        34,
        20,
        64,
        23,
        65,
        24,
        66,
        25,
        67,
        30,
        68,
        31,
        69,
        33,
        70,
        35,
        71,
        36,
        72,
        37,
        38,
        27,
        37,
        60,
        28,
        38,
        61,
        20,
        26,
        41,
        27,
        42,
        23,
        43,
        24,
        32,
        44,
        25,
        45,
        25,
        46,
        47,
        35,
        48,
        31,
        49,
        29,
        30,
        50,
        51,
        33,
        52,
        53,
        54,
        55,
        34,
        56,
        36,
        57,
        58,
        59,
        62,
        63,
        39,
        40,
        73,
        74,
        75,
        76,
        77,
        78
      },
      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,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 1,
        top 20,
        bottom 26,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 6,
        top 19,
        bottom 27,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 1,
        top 23,
        bottom 2,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 2,
        top 24,
        bottom 32,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 7,
        top 21,
        bottom 25,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 8,
        top 22,
        bottom 25,
        below 46,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 9,
        top 24,
        bottom 23,
        below 47,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 3,
        top 19,
        bottom 35,
        below 48,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 17,
        top 31,
        bottom 20,
        below 49,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 18,
        top 29,
        bottom 30,
        below 50,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 4,
        top 5,
        bottom 28,
        below 51,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 30,
        above 10,
        top 33,
        bottom 28,
        below 52,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 31,
        above 3,
        top 11,
        bottom 27,
        below 53,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 33,
        above 12,
        top 30,
        bottom 34,
        below 56,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 34,
        above 5,
        top 33,
        bottom 36,
        below 57,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78
        },
        conformers {
          {
            x {
              { -22994, 10, -4 },
              { -423, 10, -4 },
              { -36622, 10, -4 },
              { 23684, 10, -4 },
              { 25009, 10, -4 },
              { -16259, 10, -4 },
              { -17886, 10, -4 },
              { 11664, 10, -4 },
              { 4902, 10, -4 },
              { 32412, 10, -4 },
              { -43125, 10, -4 },
              { 6901, 10, -4 },
              { -41686, 10, -4 },
              { 3426, 10, -4 },
              { -2882, 10, -3 },
              { 65737, 10, -4 },
              { -36526, 10, -4 },
              { 44889, 10, -4 },
              { -2413, 10, -3 },
              { -27602, 10, -4 },
              { -9797, 10, -4 },
              { 131, 10, -2 },
              { -9517, 10, -4 },
              { 14512, 10, -4 },
              { 4706, 10, -4 },
              { -34929, 10, -4 },
              { -31272, 10, -4 },
              { 37607, 10, -4 },
              { 3199, 10, -3 },
              { 2647, 10, -3 },
              { -41389, 10, -4 },
              { 22052, 10, -4 },
              { 18253, 10, -4 },
              { 13803, 10, -4 },
              { -3127, 10, -3 },
              { 7123, 10, -4 },
              { -34814, 10, -4 },
              { 58375, 10, -4 },
              { -41053, 10, -4 },
              { 63498, 10, -4 },
              { -14687, 10, -4 },
              { -35726, 10, -4 },
              { -7555, 10, -4 },
              { 15544, 10, -4 },
              { -13724, 10, -4 },
              { 24754, 10, -4 },
              { 7766, 10, -4 },
              { -44537, 10, -4 },
              { -22159, 10, -4 },
              { 44717, 10, -4 },
              { 40451, 10, -4 },
              { 20016, 10, -4 },
              { -51159, 10, -4 },
              { 17613, 10, -4 },
              { 31902, 10, -4 },
              { 24178, 10, -4 },
              { 6678, 10, -4 },
              { -22066, 10, -4 },
              { -30044, 10, -4 },
              { -42165, 10, -4 },
              { 39682, 10, -4 },
              { 14064, 10, -4 },
              { -1833, 10, -4 },
              { -8391, 10, -4 },
              { -14397, 10, -4 },
              { 3254, 10, -4 },
              { 14056, 10, -4 },
              { 38224, 10, -4 },
              { -5188, 10, -3 },
              { 136, 10, -3 },
              { -39138, 10, -4 },
              { -843, 10, -4 },
              { -51495, 10, -4 },
              { -4071, 10, -3 },
              { -35526, 10, -4 },
              { 63066, 10, -4 },
              { 73859, 10, -4 },
              { 57428, 10, -4 }
            },
            y {
              { -23307, 10, -4 },
              { -19875, 10, -4 },
              { 3194, 10, -4 },
              { -3341, 10, -4 },
              { 15437, 10, -4 },
              { 9, 10, -2 },
              { -51086, 10, -4 },
              { -36373, 10, -4 },
              { -60243, 10, -4 },
              { 32709, 10, -4 },
              { 25141, 10, -4 },
              { 36725, 10, -4 },
              { -18075, 10, -4 },
              { 21151, 10, -4 },
              { 42134, 10, -4 },
              { 8402, 10, -4 },
              { 21698, 10, -4 },
              { 7362, 10, -4 },
              { -10293, 10, -4 },
              { -492, 10, -4 },
              { -28526, 10, -4 },
              { -24511, 10, -4 },
              { -42492, 10, -4 },
              { -38047, 10, -4 },
              { -48086, 10, -4 },
              { -10122, 10, -4 },
              { 13316, 10, -4 },
              { 15536, 10, -4 },
              { 7076, 10, -4 },
              { 23436, 10, -4 },
              { 12185, 10, -4 },
              { -13812, 10, -4 },
              { 31245, 10, -4 },
              { 2222, 10, -3 },
              { -1889, 10, -3 },
              { 30146, 10, -4 },
              { 35415, 10, -4 },
              { 4506, 10, -4 },
              { 41636, 10, -4 },
              { -3999, 10, -4 },
              { -7043, 10, -4 },
              { -4543, 10, -4 },
              { -29115, 10, -4 },
              { -25573, 10, -4 },
              { -42347, 10, -4 },
              { -41859, 10, -4 },
              { -50561, 10, -4 },
              { -13647, 10, -4 },
              { 18177, 10, -4 },
              { 22751, 10, -4 },
              { 2634, 10, -4 },
              { 16862, 10, -4 },
              { 8792, 10, -4 },
              { -9825, 10, -4 },
              { -18062, 10, -4 },
              { 39658, 10, -4 },
              { 14748, 10, -4 },
              { -15361, 10, -4 },
              { -29354, 10, -4 },
              { 17298, 10, -4 },
              { 3114, 10, -4 },
              { 37452, 10, -4 },
              { 35318, 10, -4 },
              { 19, 10, -2 },
              { -5133, 10, -3 },
              { -31572, 10, -4 },
              { -63523, 10, -4 },
              { 38631, 10, -4 },
              { 25238, 10, -4 },
              { 29344, 10, -4 },
              { -23701, 10, -4 },
              { 26388, 10, -4 },
              { 38511, 10, -4 },
              { 52534, 10, -4 },
              { 38543, 10, -4 },
              { 1669, 10, -4 },
              { -6898, 10, -4 },
              { -13049, 10, -4 }
            },
            z {
              { -748, 10, -4 },
              { -5611, 10, -4 },
              { 20692, 10, -4 },
              { -1342, 10, -4 },
              { -15695, 10, -4 },
              { -14863, 10, -4 },
              { 2269, 10, -4 },
              { -25553, 10, -4 },
              { -13008, 10, -4 },
              { 21061, 10, -4 },
              { 1642, 10, -3 },
              { 8305, 10, -4 },
              { 37285, 10, -4 },
              { -31411, 10, -4 },
              { -3296, 10, -4 },
              { 4158, 10, -4 },
              { -11341, 10, -4 },
              { 14466, 10, -4 },
              { 4947, 10, -4 },
              { -6282, 10, -4 },
              { 782, 10, -4 },
              { -46, 10, -2 },
              { -5469, 10, -4 },
              { -11649, 10, -4 },
              { -5578, 10, -4 },
              { 15796, 10, -4 },
              { -763, 10, -4 },
              { 5035, 10, -4 },
              { -6435, 10, -4 },
              { 11954, 10, -4 },
              { 10694, 10, -4 },
              { -1074, 10, -3 },
              { 165, 10, -3 },
              { -9918, 10, -4 },
              { 27729, 10, -4 },
              { -21122, 10, -4 },
              { -1165, 10, -3 },
              { 13185, 10, -4 },
              { -23855, 10, -4 },
              { 245, 10, -2 },
              { 9564, 10, -4 },
              { -1244, 10, -3 },
              { 1152, 10, -3 },
              { 6055, 10, -4 },
              { -15588, 10, -4 },
              { -10936, 10, -4 },
              { 4663, 10, -4 },
              { 11806, 10, -4 },
              { 299, 10, -3 },
              { 772, 10, -4 },
              { -11836, 10, -4 },
              { 17903, 10, -4 },
              { 7017, 10, -4 },
              { -19938, 10, -4 },
              { -12993, 10, -4 },
              { -2148, 10, -4 },
              { -632, 10, -3 },
              { 325, 10, -2 },
              { 24779, 10, -4 },
              { -1856, 10, -3 },
              { 22089, 10, -4 },
              { -25407, 10, -4 },
              { -17554, 10, -4 },
              { -9279, 10, -4 },
              { 11343, 10, -4 },
              { -2639, 10, -3 },
              { -13004, 10, -4 },
              { 15992, 10, -4 },
              { 20644, 10, -4 },
              { 11368, 10, -4 },
              { 44795, 10, -4 },
              { -38404, 10, -4 },
              { -2476, 10, -3 },
              { -23023, 10, -4 },
              { -32769, 10, -4 },
              { 33842, 10, -4 },
              { 22543, 10, -4 },
              { 25434, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04367F0F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1003575, 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 { 152479, 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 {
                  "10675989 125 17399223162560274508",
                  "12156800 1 15681733176339343597",
                  "12422481 6 18262226717508336600",
                  "12633257 1 18126577940227178954",
                  "150020 26 18120400703545225419",
                  "15274700 34 18043822090342466083",
                  "15351339 4 16747902097013180977",
                  "15444296 8 16443343144117844589",
                  "15815584 197 18268999682817468454",
                  "15968369 26 17971478390213281581",
                  "17818456 19 17909547603816834014",
                  "19246450 95 18194095484020825618",
                  "20764821 26 18198067069637370721",
                  "21033648 29 18270976682001595440",
                  "21133410 52 16178182004193006968",
                  "238918 7 18338229354412737692",
                  "4403749 210 18337935866956670080",
                  "45266715 3 18051386523497644653",
                  "469060 322 17256239874538798969",
                  "508706 21 18340208587091213662",
                  "5171179 24 17113240158237124989",
                  "6371009 1 18270392914315712583",
                  "9981440 41 18337378354093468875"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 71931, 10, -2 },
                  { 1021, 10, -2 },
                  { 773, 10, -2 },
                  { 273, 10, -2 },
                  { 957, 10, -2 },
                  { 718, 10, -2 },
                  { -96, 10, -2 },
                  { -761, 10, -2 },
                  { -719, 10, -2 },
                  { -32, 10, -1 },
                  { 376, 10, -2 },
                  { -127, 10, -2 },
                  { -13, 10, -2 },
                  { 381, 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 { 1477554, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4058, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              38,
              37,
              6,
              40,
              39,
              32,
              43,
              34,
              17,
              26,
              18,
              31,
              35,
              22,
              36,
              30,
              5,
              9,
              23,
              33,
              25,
              29,
              7,
              42,
              11,
              16,
              27,
              24,
              4,
              21,
              12,
              20,
              13,
              41,
              14,
              2,
              3,
              10,
              19,
              28,
              8,
              15
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "51",
          "1 -0.56",
          "10 -0.68",
          "11 -0.68",
          "12 -0.68",
          "13 -0.68",
          "14 -0.68",
          "15 -0.57",
          "16 -0.57",
          "17 -0.73",
          "18 -0.73",
          "19 0.28",
          "2 -0.56",
          "20 0.28",
          "21 0.56",
          "22 0.28",
          "23 0.28",
          "24 0.28",
          "25 0.28",
          "26 0.28",
          "27 0.3",
          "28 0.3",
          "29 0.56",
          "3 -0.56",
          "30 0.28",
          "31 0.56",
          "32 0.28",
          "33 0.28",
          "34 0.28",
          "35 0.28",
          "36 0.28",
          "37 0.57",
          "38 0.57",
          "39 0.06",
          "4 -0.56",
          "40 0.06",
          "5 -0.56",
          "6 -0.68",
          "60 0.37",
          "61 0.37",
          "64 0.4",
          "65 0.4",
          "66 0.4",
          "67 0.4",
          "68 0.4",
          "69 0.4",
          "7 -0.68",
          "70 0.4",
          "71 0.4",
          "72 0.4",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        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 { 146, 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 {
          "30",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 11 donor",
          "1 12 acceptor",
          "1 12 donor",
          "1 13 acceptor",
          "1 13 donor",
          "1 14 acceptor",
          "1 14 donor",
          "1 15 acceptor",
          "1 16 acceptor",
          "1 17 donor",
          "1 18 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "6 2 21 22 23 24 25 rings",
          "6 3 19 20 26 27 31 rings",
          "6 5 28 29 30 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 15,
      atom-chiral-def 15,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}