PC-Compounds ::= {
  {
    id {
      id cid 442437
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        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,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        31,
        31
      },
      aid2 {
        15,
        16,
        15,
        17,
        12,
        43,
        13,
        44,
        14,
        45,
        18,
        23,
        20,
        24,
        51,
        29,
        52,
        30,
        53,
        32,
        54,
        13,
        14,
        33,
        15,
        34,
        16,
        35,
        36,
        19,
        37,
        18,
        20,
        38,
        21,
        39,
        40,
        41,
        42,
        22,
        25,
        26,
        23,
        24,
        27,
        28,
        30,
        46,
        31,
        47,
        29,
        48,
        29,
        49,
        32,
        32,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 13,
        bottom 14,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 4,
        top 15,
        bottom 12,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 5,
        top 16,
        bottom 12,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 2,
        bottom 13,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 1,
        top 19,
        bottom 14,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 2,
        top 18,
        bottom 20,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 6,
        top 21,
        bottom 17,
        below 39,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 21545, 10, -4 },
              { 5321, 10, -4 },
              { 3764, 10, -3 },
              { 22982, 10, -4 },
              { 50093, 10, -4 },
              { -20911, 10, -4 },
              { -16768, 10, -4 },
              { -42598, 10, -4 },
              { -68146, 10, -4 },
              { 20615, 10, -4 },
              { 33268, 10, -4 },
              { 30625, 10, -4 },
              { 18657, 10, -4 },
              { 40185, 10, -4 },
              { 11982, 10, -4 },
              { 32474, 10, -4 },
              { -6042, 10, -4 },
              { -9073, 10, -4 },
              { 41318, 10, -4 },
              { -17861, 10, -4 },
              { 2266, 10, -4 },
              { -31116, 10, -4 },
              { -31868, 10, -4 },
              { -42774, 10, -4 },
              { 6308, 10, -4 },
              { 8595, 10, -4 },
              { -44336, 10, -4 },
              { -55209, 10, -4 },
              { -55991, 10, -4 },
              { 16726, 10, -4 },
              { 19013, 10, -4 },
              { 23079, 10, -4 },
              { 27133, 10, -4 },
              { 11572, 10, -4 },
              { 45346, 10, -4 },
              { 4863, 10, -4 },
              { 28627, 10, -4 },
              { -4749, 10, -4 },
              { -10686, 10, -4 },
              { 45696, 10, -4 },
              { 49398, 10, -4 },
              { 35387, 10, -4 },
              { 45269, 10, -4 },
              { 28056, 10, -4 },
              { 56986, 10, -4 },
              { 1381, 10, -4 },
              { 5544, 10, -4 },
              { -44922, 10, -4 },
              { -64323, 10, -4 },
              { 23879, 10, -4 },
              { -33489, 10, -4 },
              { -66825, 10, -4 },
              { 27947, 10, -4 },
              { 36446, 10, -4 }
            },
            y {
              { 10954, 10, -4 },
              { 10742, 10, -4 },
              { 37717, 10, -4 },
              { 39419, 10, -4 },
              { 1235, 10, -3 },
              { -15005, 10, -4 },
              { 25787, 10, -4 },
              { 28395, 10, -4 },
              { -11579, 10, -4 },
              { -37235, 10, -4 },
              { -46013, 10, -4 },
              { 26249, 10, -4 },
              { 30604, 10, -4 },
              { 17504, 10, -4 },
              { 18559, 10, -4 },
              { 6, 10, -1 },
              { 4205, 10, -4 },
              { -8504, 10, -4 },
              { -2155, 10, -4 },
              { 13584, 10, -4 },
              { -18544, 10, -4 },
              { 7107, 10, -4 },
              { -6818, 10, -4 },
              { 14793, 10, -4 },
              { -23358, 10, -4 },
              { -22927, 10, -4 },
              { -13093, 10, -4 },
              { 8467, 10, -4 },
              { -5448, 10, -4 },
              { -32594, 10, -4 },
              { -32165, 10, -4 },
              { -36998, 10, -4 },
              { 20768, 10, -4 },
              { 36165, 10, -4 },
              { 23654, 10, -4 },
              { 22404, 10, -4 },
              { -847, 10, -4 },
              { 1925, 10, -4 },
              { -5996, 10, -4 },
              { 4227, 10, -4 },
              { -7195, 10, -4 },
              { -9753, 10, -4 },
              { 34545, 10, -4 },
              { 3426, 10, -3 },
              { 8125, 10, -4 },
              { -20089, 10, -4 },
              { -19246, 10, -4 },
              { -23942, 10, -4 },
              { 1438, 10, -3 },
              { -35506, 10, -4 },
              { 31703, 10, -4 },
              { -21206, 10, -4 },
              { -43497, 10, -4 },
              { -47881, 10, -4 }
            },
            z {
              { -13631, 10, -4 },
              { 3685, 10, -4 },
              { 1366, 10, -3 },
              { -9935, 10, -4 },
              { 9649, 10, -4 },
              { 1374, 10, -4 },
              { -371, 10, -4 },
              { -1375, 10, -4 },
              { -95, 10, -4 },
              { -20101, 10, -4 },
              { 304, 10, -3 },
              { 8911, 10, -4 },
              { 441, 10, -4 },
              { 789, 10, -4 },
              { -6171, 10, -4 },
              { -5831, 10, -4 },
              { -1692, 10, -4 },
              { 6264, 10, -4 },
              { -15223, 10, -4 },
              { -558, 10, -4 },
              { 5363, 10, -4 },
              { -56, 10, -4 },
              { 718, 10, -4 },
              { -635, 10, -4 },
              { -7071, 10, -4 },
              { 16977, 10, -4 },
              { 562, 10, -4 },
              { -605, 10, -4 },
              { -54, 10, -4 },
              { -7896, 10, -4 },
              { 16152, 10, -4 },
              { 3715, 10, -4 },
              { 17751, 10, -4 },
              { 6675, 10, -4 },
              { -6684, 10, -4 },
              { -13585, 10, -4 },
              { 1825, 10, -4 },
              { -12361, 10, -4 },
              { 16854, 10, -4 },
              { -22978, 10, -4 },
              { -9845, 10, -4 },
              { -20422, 10, -4 },
              { 1879, 10, -3 },
              { -16426, 10, -4 },
              { 4256, 10, -4 },
              { -1619, 10, -3 },
              { 26734, 10, -4 },
              { 102, 10, -3 },
              { -1081, 10, -4 },
              { 25275, 10, -4 },
              { -1293, 10, -4 },
              { 335, 10, -4 },
              { -18796, 10, -4 },
              { 12041, 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 "0006C04500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 93273, 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 { 91449, 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 {
                  "10050765 1 18337951191789742025",
                  "10074138 170 17476612735426321864",
                  "10411042 1 18049441444077560507",
                  "10675989 125 18341339984235078280",
                  "11445158 3 17100588538267317285",
                  "11578080 2 17169537515974279959",
                  "11963148 33 18263638649448435803",
                  "12156800 1 16054592219842164910",
                  "12160290 23 17333117684603372654",
                  "12422481 6 18117536484497752472",
                  "12592029 89 18335703870608517075",
                  "12788726 201 17252311903492724195",
                  "13140716 1 18193556889781998976",
                  "13540713 4 18187359888737053461",
                  "13692114 37 18191302895757912923",
                  "138480 1 18193555571469917938",
                  "14028597 1 17774458165011680049",
                  "140371 6 17623006794742258845",
                  "14466204 15 18408880746167660912",
                  "14790565 3 18121781887992936537",
                  "15775530 1 17897475906514936299",
                  "15927050 60 18268989976640025334",
                  "16728300 4 17680394846713918314",
                  "18681886 176 18268706100275981962",
                  "20028762 73 18268428108569300701",
                  "20197701 30 18266734864730717489",
                  "20567600 347 18334013933952968810",
                  "20600515 1 17692515724726486891",
                  "20691752 17 17023757693111214287",
                  "20905425 154 18193844734706958262",
                  "21033648 29 18055906843406272704",
                  "22149856 69 18193017000795179523",
                  "22393880 68 18411141299182256621",
                  "22956985 138 17678440992496794818",
                  "23366157 5 18187086126846171723",
                  "23559900 14 18194955241540922915",
                  "3298306 158 18409733984111604238",
                  "3411729 13 18408038498511115195",
                  "38695281 34 18271242828161509359",
                  "4017518 198 18200880699256432806",
                  "5104073 3 18336837390779100497",
                  "513532 50 18272654502908608934",
                  "5265222 85 18192722357011512524",
                  "5776283 40 18194419985890372940",
                  "59755656 215 18335140907970725119",
                  "6138700 20 18409452454075921486",
                  "6669772 16 18269834371314793502",
                  "6700243 42 16981264725747614454",
                  "9981440 41 18191865837094097211"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59398, 10, -2 },
                  { 1072, 10, -2 },
                  { 553, 10, -2 },
                  { 122, 10, -2 },
                  { 1482, 10, -2 },
                  { 198, 10, -2 },
                  { -4, 10, -2 },
                  { -271, 10, -2 },
                  { -15, 10, -2 },
                  { -731, 10, -2 },
                  { 35, 10, -2 },
                  { -147, 10, -2 },
                  { 58, 10, -2 },
                  { 65, 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 { 130175, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3177, 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,
              41,
              54,
              46,
              39,
              55,
              37,
              38,
              22,
              11,
              7,
              51,
              19,
              29,
              53,
              8,
              48,
              40,
              12,
              52,
              47,
              35,
              45,
              36,
              20,
              13,
              26,
              5,
              27,
              3,
              44,
              17,
              32,
              9,
              42,
              49,
              2,
              21,
              6,
              31,
              4,
              34,
              16,
              25,
              30,
              28,
              14,
              50,
              43,
              15,
              10,
              33,
              23,
              18,
              24
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.56",
          "10 -0.53",
          "11 -0.53",
          "12 0.28",
          "13 0.28",
          "14 0.28",
          "15 0.56",
          "16 0.28",
          "17 0.34",
          "18 0.42",
          "2 -0.56",
          "20 0.42",
          "21 -0.14",
          "22 0.09",
          "23 0.08",
          "24 0.08",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.68",
          "30 0.08",
          "31 -0.15",
          "32 0.08",
          "4 -0.68",
          "43 0.4",
          "44 0.4",
          "45 0.4",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.68",
          "50 0.15",
          "51 0.45",
          "52 0.45",
          "53 0.45",
          "54 0.45",
          "6 -0.36",
          "7 -0.57",
          "8 -0.53",
          "9 -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 { 48, 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 {
          "18",
          "1 1 acceptor",
          "1 10 donor",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 donor",
          "6 1 12 13 14 15 16 rings",
          "6 21 25 26 30 31 32 rings",
          "6 22 23 24 27 28 29 rings",
          "6 6 17 18 20 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 210
    }
  }
}