PC-Compounds ::= {
  {
    id {
      id cid 53314889
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        37
      },
      aid2 {
        13,
        27,
        14,
        54,
        15,
        26,
        73,
        27,
        31,
        11,
        15,
        44,
        9,
        10,
        13,
        15,
        11,
        12,
        38,
        14,
        19,
        39,
        17,
        40,
        16,
        18,
        41,
        20,
        42,
        16,
        43,
        21,
        22,
        45,
        46,
        47,
        48,
        49,
        23,
        50,
        24,
        51,
        52,
        53,
        29,
        30,
        25,
        55,
        26,
        56,
        28,
        57,
        58,
        31,
        32,
        33,
        31,
        34,
        59,
        35,
        60,
        36,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        37,
        71,
        37,
        72,
        74
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 13,
        below 15,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 12,
        bottom 11,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 8,
        top 19,
        bottom 14,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 7,
        top 9,
        bottom 17,
        below 40,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 9,
        top 16,
        bottom 18,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 8,
        bottom 20,
        below 42,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 10,
        bottom 16,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 4,
        top 24,
        bottom 31,
        below 32,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 25,
        top 31,
        bottom 34,
        below 59,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 10,
        lbottom 50,
        right 23,
        rtop 55,
        rbottom 25,
        parity opposite,
        type planar
      },
      planar {
        left 20,
        ltop 13,
        lbottom 51,
        right 24,
        rtop 56,
        rbottom 26,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 357, 10, -4 },
              { 6812, 10, -4 },
              { 4494, 10, -4 },
              { 4265, 10, -3 },
              { 6624, 10, -4 },
              { 43486, 10, -4 },
              { -17207, 10, -4 },
              { -56, 10, -4 },
              { -14326, 10, -4 },
              { 8098, 10, -4 },
              { -24764, 10, -4 },
              { -16515, 10, -4 },
              { 732, 10, -3 },
              { -437, 10, -4 },
              { -3519, 10, -4 },
              { -13947, 10, -4 },
              { -33815, 10, -4 },
              { -30009, 10, -4 },
              { 20662, 10, -4 },
              { 21898, 10, -4 },
              { -22712, 10, -4 },
              { -45921, 10, -4 },
              { 33108, 10, -4 },
              { 26925, 10, -4 },
              { 45505, 10, -4 },
              { 41588, 10, -4 },
              { 872, 10, -4 },
              { 53004, 10, -4 },
              { -5759, 10, -3 },
              { -45468, 10, -4 },
              { 45905, 10, -4 },
              { 50389, 10, -4 },
              { -6796, 10, -4 },
              { 67237, 10, -4 },
              { -68809, 10, -4 },
              { -56686, 10, -4 },
              { -68356, 10, -4 },
              { -1526, 10, -3 },
              { 11326, 10, -4 },
              { -3083, 10, -3 },
              { -896, 10, -3 },
              { 6919, 10, -4 },
              { -1946, 10, -4 },
              { -21549, 10, -4 },
              { -28371, 10, -4 },
              { -3727, 10, -3 },
              { -38529, 10, -4 },
              { -30959, 10, -4 },
              { -30834, 10, -4 },
              { 19398, 10, -4 },
              { 28799, 10, -4 },
              { -32554, 10, -4 },
              { -2019, 10, -3 },
              { 828, 10, -3 },
              { 34587, 10, -4 },
              { 19903, 10, -4 },
              { 4305, 10, -3 },
              { 51919, 10, -4 },
              { 53652, 10, -4 },
              { -58063, 10, -4 },
              { -36457, 10, -4 },
              { 49664, 10, -4 },
              { 47739, 10, -4 },
              { 60911, 10, -4 },
              { -2888, 10, -4 },
              { -5602, 10, -4 },
              { -17409, 10, -4 },
              { 6726, 10, -3 },
              { 72501, 10, -4 },
              { 72957, 10, -4 },
              { -77894, 10, -4 },
              { -56337, 10, -4 },
              { 36737, 10, -4 },
              { -7709, 10, -3 }
            },
            y {
              { -18528, 10, -4 },
              { 43009, 10, -4 },
              { -2698, 10, -4 },
              { -29637, 10, -4 },
              { -24552, 10, -4 },
              { -6212, 10, -4 },
              { -517, 10, -4 },
              { 5374, 10, -4 },
              { 7545, 10, -4 },
              { 1888, 10, -3 },
              { 3428, 10, -4 },
              { 21894, 10, -4 },
              { -6096, 10, -4 },
              { 30889, 10, -4 },
              { 34, 10, -3 },
              { 3201, 10, -3 },
              { -7901, 10, -4 },
              { 23103, 10, -4 },
              { 185, 10, -2 },
              { -85, 10, -2 },
              { 41323, 10, -4 },
              { -938, 10, -3 },
              { 20015, 10, -4 },
              { -16412, 10, -4 },
              { 18856, 10, -4 },
              { -18188, 10, -4 },
              { -26781, 10, -4 },
              { 5716, 10, -4 },
              { -2322, 10, -4 },
              { -17811, 10, -4 },
              { -627, 10, -3 },
              { -21035, 10, -4 },
              { -39328, 10, -4 },
              { 6295, 10, -4 },
              { -3696, 10, -4 },
              { -19185, 10, -4 },
              { -12127, 10, -4 },
              { 868, 10, -4 },
              { 21097, 10, -4 },
              { 11971, 10, -4 },
              { 23652, 10, -4 },
              { -2968, 10, -4 },
              { 30146, 10, -4 },
              { -3338, 10, -4 },
              { -1742, 10, -3 },
              { -5997, 10, -4 },
              { 21841, 10, -4 },
              { 32888, 10, -4 },
              { 15507, 10, -4 },
              { 16896, 10, -4 },
              { -3069, 10, -4 },
              { 42427, 10, -4 },
              { 48159, 10, -4 },
              { 43741, 10, -4 },
              { 21749, 10, -4 },
              { -21692, 10, -4 },
              { 19656, 10, -4 },
              { 27437, 10, -4 },
              { 4355, 10, -4 },
              { 4295, 10, -4 },
              { -23403, 10, -4 },
              { -13402, 10, -4 },
              { -30672, 10, -4 },
              { -21802, 10, -4 },
              { -4407, 10, -3 },
              { -46308, 10, -4 },
              { -37005, 10, -4 },
              { 8109, 10, -4 },
              { -3147, 10, -4 },
              { 14304, 10, -4 },
              { 1803, 10, -4 },
              { -25756, 10, -4 },
              { -28411, 10, -4 },
              { -13198, 10, -4 }
            },
            z {
              { 11059, 10, -4 },
              { 1446, 10, -4 },
              { -18332, 10, -4 },
              { -11695, 10, -4 },
              { 32463, 10, -4 },
              { -23982, 10, -4 },
              { -1093, 10, -3 },
              { 4505, 10, -4 },
              { 11159, 10, -4 },
              { 3914, 10, -4 },
              { 581, 10, -4 },
              { 16652, 10, -4 },
              { 12467, 10, -4 },
              { -996, 10, -4 },
              { -9595, 10, -4 },
              { 5686, 10, -4 },
              { 5272, 10, -4 },
              { 23898, 10, -4 },
              { -4673, 10, -4 },
              { 956, 10, -3 },
              { 1552, 10, -4 },
              { -3549, 10, -4 },
              { 101, 10, -4 },
              { -54, 10, -4 },
              { -8301, 10, -4 },
              { -3117, 10, -4 },
              { 21896, 10, -4 },
              { -5412, 10, -4 },
              { -622, 10, -4 },
              { -14651, 10, -4 },
              { -11857, 10, -4 },
              { 9036, 10, -4 },
              { 18999, 10, -4 },
              { -10954, 10, -4 },
              { -8798, 10, -4 },
              { -22827, 10, -4 },
              { -199, 10, -2 },
              { 19835, 10, -4 },
              { 14202, 10, -4 },
              { -2615, 10, -4 },
              { 24445, 10, -4 },
              { 23009, 10, -4 },
              { -11848, 10, -4 },
              { -19662, 10, -4 },
              { 5684, 10, -4 },
              { 15517, 10, -4 },
              { 17147, 10, -4 },
              { 28737, 10, -4 },
              { 31751, 10, -4 },
              { -15346, 10, -4 },
              { 15971, 10, -4 },
              { 5942, 10, -4 },
              { -6496, 10, -4 },
              { 11034, 10, -4 },
              { 10732, 10, -4 },
              { -6477, 10, -4 },
              { -18964, 10, -4 },
              { -594, 10, -3 },
              { 5412, 10, -4 },
              { 7986, 10, -4 },
              { -17026, 10, -4 },
              { 16833, 10, -4 },
              { 13551, 10, -4 },
              { 6059, 10, -4 },
              { 9959, 10, -4 },
              { 27336, 10, -4 },
              { 17852, 10, -4 },
              { -2176, 10, -3 },
              { -9183, 10, -4 },
              { -6156, 10, -4 },
              { -6522, 10, -4 },
              { -31467, 10, -4 },
              { -19323, 10, -4 },
              { -26266, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.06.29"
                },
                value sval "032D854900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1077209, 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 { 56125, 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 18187359965350054584",
                  "10692045 39 10881666988679478700",
                  "10693767 8 18342447171317221095",
                  "10940486 97 17256513128901424667",
                  "11115154 58 18060701719673680033",
                  "11135609 187 18260548943910111200",
                  "11421498 54 18336539413963557491",
                  "11445158 3 16664635299836693445",
                  "11513181 2 18197794202096927134",
                  "11607047 403 17485620944013896464",
                  "12107698 1 18342454833517258388",
                  "12422481 6 17345771689344744293",
                  "12788726 201 18410858750447618322",
                  "1361 2 18343585157351796478",
                  "13636023 20 18265026151353792621",
                  "13911987 19 18040157335385067402",
                  "140371 6 18191319358324989784",
                  "14068700 675 18273206496125748633",
                  "14347332 77 18343299232603908861",
                  "14400156 260 18264481802993745849",
                  "14681490 219 18410569608975909461",
                  "14931854 50 18261118465448241638",
                  "15183329 4 18341891913860820911",
                  "15420108 30 17840606803195340953",
                  "15439362 3 18047749588447207741",
                  "15775530 1 17467358154539257033",
                  "17492 89 18198909098381920894",
                  "17909252 39 18060416936838960562",
                  "18681886 176 17344619581969448069",
                  "19319366 153 17895178996312094443",
                  "20691752 17 18115039523761812984",
                  "20775438 99 18125702728724199023",
                  "23559900 14 18194119839783243937",
                  "3633792 109 18040714753552448252",
                  "437795 51 18114467846767233827",
                  "57527293 21 17843703083287526102",
                  "70251023 43 18342450422818181331"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 72125, 10, -2 },
                  { 1361, 10, -2 },
                  { 443, 10, -2 },
                  { 22, 10, -1 },
                  { 576, 10, -2 },
                  { 233, 10, -2 },
                  { -65, 10, -2 },
                  { -618, 10, -2 },
                  { 998, 10, -2 },
                  { -9, 10, -2 },
                  { -189, 10, -2 },
                  { 98, 10, -2 },
                  { -153, 10, -2 },
                  { -233, 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 { 153152, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3964, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.06.29"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              50,
              42,
              36,
              23,
              40,
              39,
              12,
              47,
              45,
              20,
              46,
              33,
              51,
              6,
              19,
              28,
              53,
              26,
              31,
              35,
              34,
              11,
              18,
              49,
              9,
              16,
              29,
              54,
              52,
              25,
              37,
              10,
              30,
              24,
              48,
              2,
              32,
              21,
              55,
              17,
              14,
              3,
              44,
              38,
              27,
              13,
              7,
              4,
              41,
              22,
              43,
              5,
              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 {
          "47",
          "1 -0.43",
          "10 0.14",
          "11 0.3",
          "12 0.14",
          "13 0.42",
          "14 0.42",
          "15 0.57",
          "16 -0.28",
          "17 0.14",
          "19 -0.29",
          "2 -0.68",
          "20 -0.29",
          "21 -0.3",
          "22 -0.14",
          "23 -0.29",
          "24 -0.29",
          "25 0.14",
          "26 0.48",
          "27 0.66",
          "28 0.06",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.45",
          "33 0.06",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "4 -0.68",
          "44 0.37",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.4",
          "55 0.15",
          "56 0.15",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "7 -0.73",
          "71 0.15",
          "72 0.15",
          "73 0.4",
          "74 0.15",
          "8 0.06"
        }
      },
      {
        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 { 56, 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 {
          "11",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "5 7 8 9 11 15 rings",
          "6 22 29 30 35 36 37 rings",
          "6 8 9 10 12 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 9,
      atom-chiral-def 5,
      atom-chiral-undef 4,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}