PC-Compounds ::= {
  {
    id {
      id cid 11375385
    },
    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
      },
      element {
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36
      },
      aid2 {
        13,
        48,
        14,
        49,
        15,
        17,
        18,
        21,
        54,
        20,
        25,
        56,
        10,
        12,
        14,
        37,
        11,
        18,
        20,
        15,
        17,
        19,
        13,
        16,
        38,
        15,
        23,
        21,
        24,
        17,
        25,
        22,
        39,
        40,
        41,
        26,
        22,
        27,
        42,
        43,
        44,
        45,
        46,
        47,
        28,
        29,
        50,
        51,
        52,
        53,
        30,
        55,
        31,
        57,
        32,
        58,
        33,
        59,
        34,
        60,
        35,
        61,
        36,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 14,
        bottom 12,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 11,
        bottom 18,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 15,
        bottom 17,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 9,
        top 16,
        bottom 13,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 12,
        bottom 15,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 9,
        bottom 21,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 16,
        ltop 12,
        lbottom 17,
        right 25,
        rtop 8,
        rbottom 28,
        parity same,
        type planar
      },
      planar {
        left 26,
        ltop 20,
        lbottom 50,
        right 29,
        rtop 57,
        rbottom 31,
        parity opposite,
        type planar
      },
      planar {
        left 28,
        ltop 25,
        lbottom 55,
        right 30,
        rtop 58,
        rbottom 32,
        parity opposite,
        type planar
      },
      planar {
        left 31,
        ltop 29,
        lbottom 59,
        right 33,
        rtop 61,
        rbottom 35,
        parity opposite,
        type planar
      },
      planar {
        left 32,
        ltop 30,
        lbottom 60,
        right 34,
        rtop 62,
        rbottom 36,
        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
        },
        conformers {
          {
            x {
              { 1663, 10, -4 },
              { 15571, 10, -4 },
              { -14032, 10, -4 },
              { 6319, 10, -4 },
              { -24147, 10, -4 },
              { 15995, 10, -4 },
              { -26441, 10, -4 },
              { 31016, 10, -4 },
              { -993, 10, -4 },
              { -12323, 10, -4 },
              { -8897, 10, -4 },
              { 10769, 10, -4 },
              { 5584, 10, -4 },
              { 3387, 10, -4 },
              { -6587, 10, -4 },
              { 15507, 10, -4 },
              { 4578, 10, -4 },
              { -13893, 10, -4 },
              { -19515, 10, -4 },
              { -25372, 10, -4 },
              { 5481, 10, -4 },
              { -2568, 10, -4 },
              { 16052, 10, -4 },
              { -7099, 10, -4 },
              { 27725, 10, -4 },
              { -3657, 10, -3 },
              { -1461, 10, -4 },
              { 38427, 10, -4 },
              { -4929, 10, -3 },
              { 50899, 10, -4 },
              { -60508, 10, -4 },
              { 61121, 10, -4 },
              { -73279, 10, -4 },
              { 73591, 10, -4 },
              { -84942, 10, -4 },
              { 8423, 10, -3 },
              { -487, 10, -3 },
              { 1845, 10, -3 },
              { -29306, 10, -4 },
              { -16733, 10, -4 },
              { -20653, 10, -4 },
              { 1885, 10, -3 },
              { 12324, 10, -4 },
              { 25096, 10, -4 },
              { -3467, 10, -4 },
              { -8779, 10, -4 },
              { -16709, 10, -4 },
              { -156, 10, -3 },
              { 23016, 10, -4 },
              { -34557, 10, -4 },
              { -1021, 10, -3 },
              { 7428, 10, -4 },
              { -843, 10, -4 },
              { 195, 10, -2 },
              { 36393, 10, -4 },
              { 23299, 10, -4 },
              { -51518, 10, -4 },
              { 53733, 10, -4 },
              { -58291, 10, -4 },
              { 58392, 10, -4 },
              { -75608, 10, -4 },
              { 76434, 10, -4 },
              { -90856, 10, -4 },
              { -9135, 10, -3 },
              { -81869, 10, -4 },
              { 80683, 10, -4 },
              { 92735, 10, -4 },
              { 87731, 10, -4 }
            },
            y {
              { 28294, 10, -4 },
              { -13999, 10, -4 },
              { 3567, 10, -3 },
              { 9292, 10, -4 },
              { -13709, 10, -4 },
              { -3133, 10, -3 },
              { 14231, 10, -4 },
              { 1639, 10, -4 },
              { 188, 10, -4 },
              { 1373, 10, -4 },
              { 13423, 10, -4 },
              { 10161, 10, -4 },
              { 24869, 10, -4 },
              { -14477, 10, -4 },
              { 25898, 10, -4 },
              { 7533, 10, -4 },
              { 9993, 10, -4 },
              { -11471, 10, -4 },
              { 16454, 10, -4 },
              { 4441, 10, -4 },
              { -22339, 10, -4 },
              { -21129, 10, -4 },
              { 35243, 10, -4 },
              { -21661, 10, -4 },
              { 3635, 10, -4 },
              { -5145, 10, -4 },
              { -29071, 10, -4 },
              { 121, 10, -3 },
              { -959, 10, -4 },
              { -2711, 10, -4 },
              { -9864, 10, -4 },
              { -4945, 10, -4 },
              { -5793, 10, -4 },
              { -886, 10, -3 },
              { -14892, 10, -4 },
              { -11192, 10, -4 },
              { 3867, 10, -4 },
              { 9222, 10, -4 },
              { 18507, 10, -4 },
              { 25329, 10, -4 },
              { 8261, 10, -4 },
              { 3448, 10, -3 },
              { 45437, 10, -4 },
              { 34252, 10, -4 },
              { -31585, 10, -4 },
              { -16181, 10, -4 },
              { -22984, 10, -4 },
              { 37468, 10, -4 },
              { -13069, 10, -4 },
              { -15781, 10, -4 },
              { -35533, 10, -4 },
              { -3545, 10, -3 },
              { -22358, 10, -4 },
              { -31977, 10, -4 },
              { 2905, 10, -4 },
              { 3241, 10, -4 },
              { 9595, 10, -4 },
              { -446, 10, -3 },
              { -20336, 10, -4 },
              { -3321, 10, -4 },
              { 4654, 10, -4 },
              { -10514, 10, -4 },
              { -11486, 10, -4 },
              { -14798, 10, -4 },
              { -25229, 10, -4 },
              { -9343, 10, -4 },
              { -4574, 10, -4 },
              { -21544, 10, -4 }
            },
            z {
              { 21596, 10, -4 },
              { 21417, 10, -4 },
              { -811, 10, -4 },
              { -28568, 10, -4 },
              { -14986, 10, -4 },
              { 1011, 10, -4 },
              { 14479, 10, -4 },
              { -23545, 10, -4 },
              { 10974, 10, -4 },
              { -6, 10, -4 },
              { -9716, 10, -4 },
              { 7597, 10, -4 },
              { 8377, 10, -4 },
              { 13882, 10, -4 },
              { -843, 10, -4 },
              { -651, 10, -3 },
              { -16469, 10, -4 },
              { -8518, 10, -4 },
              { -20344, 10, -4 },
              { 713, 10, -3 },
              { 118, 10, -3 },
              { -9474, 10, -4 },
              { 4234, 10, -4 },
              { 22605, 10, -4 },
              { -10255, 10, -4 },
              { 4987, 10, -4 },
              { -22116, 10, -4 },
              { -726, 10, -4 },
              { 5426, 10, -4 },
              { -3801, 10, -4 },
              { 3413, 10, -4 },
              { 6192, 10, -4 },
              { 3828, 10, -4 },
              { 3186, 10, -4 },
              { 1768, 10, -4 },
              { 13405, 10, -4 },
              { 20589, 10, -4 },
              { 15287, 10, -4 },
              { -15897, 10, -4 },
              { -26162, 10, -4 },
              { -27509, 10, -4 },
              { -6319, 10, -4 },
              { 5821, 10, -4 },
              { 10342, 10, -4 },
              { 25556, 10, -4 },
              { 31949, 10, -4 },
              { 17598, 10, -4 },
              { 21572, 10, -4 },
              { 15268, 10, -4 },
              { 4443, 10, -4 },
              { -23366, 10, -4 },
              { -22299, 10, -4 },
              { -30746, 10, -4 },
              { 10056, 10, -4 },
              { 9786, 10, -4 },
              { -29186, 10, -4 },
              { 6777, 10, -4 },
              { -1415, 10, -3 },
              { 1508, 10, -4 },
              { 1659, 10, -3 },
              { 5742, 10, -4 },
              { -7179, 10, -4 },
              { -6785, 10, -4 },
              { 10638, 10, -4 },
              { -11, 10, -3 },
              { 23594, 10, -4 },
              { 115, 10, -2 },
              { 12839, 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 "00AD931900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 116132, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 71102, 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 {
                  "10076449 9 18334293175578268948",
                  "10863032 1 17557727766850886725",
                  "10930396 42 18201420490519107136",
                  "1100329 8 18200877404167196575",
                  "11578080 2 16269943730946316752",
                  "12788726 201 18266763366640765180",
                  "13140716 1 18269275844702972319",
                  "13811026 1 18334295370285497227",
                  "14068700 675 18260270745883093644",
                  "14725015 67 18410290311653002616",
                  "14955137 171 18341332274857699275",
                  "15131766 46 16484418867766503336",
                  "15219462 58 16699478651558939155",
                  "15849732 13 18272650164263438027",
                  "16728300 4 18118389662804108394",
                  "16945 1 18044124343210054164",
                  "18393751 57 17417802960066178774",
                  "20691752 17 17825368929010953949",
                  "20905425 154 18264214608307962101",
                  "22121540 332 16557062226133635017",
                  "24893992 56 17677057940899261867",
                  "3178227 256 18269850842678170651",
                  "3383291 50 18335136484608792938",
                  "4340502 62 17060626598317699119",
                  "57527295 17 17836090348107497103",
                  "57527452 28 18408605863738746858",
                  "6086070 43 18340193134495649689",
                  "9896288 288 17914058599377856272"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69391, 10, -2 },
                  { 1409, 10, -2 },
                  { 331, 10, -2 },
                  { 204, 10, -2 },
                  { 6, 10, -1 },
                  { 149, 10, -2 },
                  { -62, 10, -2 },
                  { -905, 10, -2 },
                  { 46, 10, -1 },
                  { 6, 10, -2 },
                  { 27, 10, -2 },
                  { 52, 10, -2 },
                  { -18, 10, -2 },
                  { -39, 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 { 1493556, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3741, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              10,
              9,
              4,
              8,
              12,
              6,
              7,
              13,
              11,
              3,
              5,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.68",
          "10 0.12",
          "11 0.12",
          "12 0.14",
          "13 0.34",
          "14 0.42",
          "15 0.45",
          "16 -0.12",
          "17 0.49",
          "18 0.49",
          "2 -0.68",
          "20 0.49",
          "21 -0.06",
          "22 -0.12",
          "25 0.08",
          "26 -0.14",
          "27 0.14",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.29",
          "34 -0.29",
          "35 0.14",
          "36 0.14",
          "4 -0.57",
          "48 0.4",
          "49 0.4",
          "5 -0.57",
          "50 0.15",
          "54 0.45",
          "55 0.15",
          "56 0.45",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.53",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "7 -0.57",
          "8 -0.53"
        }
      },
      {
        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 { 54, 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 {
          "14",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 35 hydrophobe",
          "1 36 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 donor",
          "6 9 10 14 18 21 22 rings",
          "8 9 10 11 12 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 5,
      bond-chiral-def 5,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}