PC-Compounds ::= {
  {
    id {
      id cid 70511853
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        25,
        25,
        25
      },
      aid2 {
        14,
        17,
        11,
        44,
        24,
        25,
        24,
        6,
        7,
        26,
        27,
        8,
        28,
        29,
        9,
        30,
        31,
        10,
        32,
        33,
        11,
        34,
        35,
        12,
        13,
        36,
        37,
        14,
        38,
        15,
        39,
        16,
        16,
        40,
        41,
        18,
        42,
        43,
        19,
        20,
        22,
        45,
        23,
        46,
        22,
        23,
        24,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 8192, 10, -4 },
              { -100172, 10, -4 },
              { 74393, 10, -4 },
              { 68283, 10, -4 },
              { -59987, 10, -4 },
              { -47544, 10, -4 },
              { -67867, 10, -4 },
              { -39499, 10, -4 },
              { -80448, 10, -4 },
              { -27274, 10, -4 },
              { -88574, 10, -4 },
              { -15043, 10, -4 },
              { -28203, 10, -4 },
              { -374, 10, -3 },
              { -16899, 10, -4 },
              { -4667, 10, -4 },
              { 19345, 10, -4 },
              { 31541, 10, -4 },
              { 33143, 10, -4 },
              { 41274, 10, -4 },
              { 54212, 10, -4 },
              { 44479, 10, -4 },
              { 52609, 10, -4 },
              { 66028, 10, -4 },
              { 86419, 10, -4 },
              { -56992, 10, -4 },
              { -66387, 10, -4 },
              { -41114, 10, -4 },
              { -50572, 10, -4 },
              { -61522, 10, -4 },
              { -70666, 10, -4 },
              { -45951, 10, -4 },
              { -36453, 10, -4 },
              { -77779, 10, -4 },
              { -86715, 10, -4 },
              { -91733, 10, -4 },
              { -82768, 10, -4 },
              { -1426, 10, -3 },
              { -37682, 10, -4 },
              { -17636, 10, -4 },
              { 3669, 10, -4 },
              { 17657, 10, -4 },
              { 21194, 10, -4 },
              { -105151, 10, -4 },
              { 25618, 10, -4 },
              { 40148, 10, -4 },
              { 45531, 10, -4 },
              { 59917, 10, -4 },
              { 91979, 10, -4 },
              { 8401, 10, -3 },
              { 92585, 10, -4 }
            },
            y {
              { -9414, 10, -4 },
              { 31777, 10, -4 },
              { 12235, 10, -4 },
              { 27028, 10, -4 },
              { 4635, 10, -4 },
              { -1746, 10, -4 },
              { 12711, 10, -4 },
              { -10198, 10, -4 },
              { 18811, 10, -4 },
              { -16674, 10, -4 },
              { 26504, 10, -4 },
              { -997, 10, -3 },
              { -29369, 10, -4 },
              { -15961, 10, -4 },
              { -35359, 10, -4 },
              { -28655, 10, -4 },
              { -16115, 10, -4 },
              { -749, 10, -3 },
              { 3712, 10, -4 },
              { -10669, 10, -4 },
              { 8553, 10, -4 },
              { 11732, 10, -4 },
              { -2648, 10, -4 },
              { 16918, 10, -4 },
              { 19652, 10, -4 },
              { 11154, 10, -4 },
              { -3221, 10, -4 },
              { 6134, 10, -4 },
              { -8032, 10, -4 },
              { 20673, 10, -4 },
              { 6199, 10, -4 },
              { -17989, 10, -4 },
              { -3959, 10, -4 },
              { 25505, 10, -4 },
              { 10955, 10, -4 },
              { 1994, 10, -3 },
              { 34809, 10, -4 },
              { -65, 10, -4 },
              { -34681, 10, -4 },
              { -45238, 10, -4 },
              { -33902, 10, -4 },
              { -17908, 10, -4 },
              { -25683, 10, -4 },
              { 36623, 10, -4 },
              { 6285, 10, -4 },
              { -19352, 10, -4 },
              { 20415, 10, -4 },
              { -5506, 10, -4 },
              { 14705, 10, -4 },
              { 29847, 10, -4 },
              { 19755, 10, -4 }
            },
            z {
              { -1, 10, -3 },
              { -652, 10, -4 },
              { 9328, 10, -4 },
              { -7217, 10, -4 },
              { 7573, 10, -4 },
              { 1317, 10, -4 },
              { -2763, 10, -4 },
              { 11257, 10, -4 },
              { 3377, 10, -4 },
              { 5254, 10, -4 },
              { -6941, 10, -4 },
              { 5402, 10, -4 },
              { -452, 10, -4 },
              { -157, 10, -4 },
              { -601, 10, -3 },
              { -5864, 10, -4 },
              { -5867, 10, -4 },
              { -4447, 10, -4 },
              { -12605, 10, -4 },
              { 5026, 10, -4 },
              { -1815, 10, -4 },
              { -11289, 10, -4 },
              { 6341, 10, -4 },
              { -433, 10, -4 },
              { 11646, 10, -4 },
              { 15867, 10, -4 },
              { 11769, 10, -4 },
              { -2809, 10, -4 },
              { -7156, 10, -4 },
              { -6841, 10, -4 },
              { -11133, 10, -4 },
              { 15526, 10, -4 },
              { 19763, 10, -4 },
              { 1165, 10, -3 },
              { 7783, 10, -4 },
              { -15113, 10, -4 },
              { -1108, 10, -3 },
              { 9817, 10, -4 },
              { -647, 10, -4 },
              { -10464, 10, -4 },
              { -10399, 10, -4 },
              { -16569, 10, -4 },
              { -814, 10, -4 },
              { -7455, 10, -4 },
              { -20013, 10, -4 },
              { 11466, 10, -4 },
              { -17741, 10, -4 },
              { 13853, 10, -4 },
              { 19653, 10, -4 },
              { 148, 10, -2 },
              { 261, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0433ECED00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 630036, 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 { 35522, 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 {
                  "10740516 88 8358265881458118137",
                  "10838868 160 18340762629979457705",
                  "11475781 23 18202291302873938630",
                  "12236239 1 18264488572094195326",
                  "12539745 222 12396291540280392567",
                  "12661589 4 10663825127083532100",
                  "12838862 33 18341885294862972089",
                  "13248334 5 18051132485125909127",
                  "13668630 136 10015587189965257131",
                  "14428016 167 8718531797987432441",
                  "15803439 3 16559032684256956167",
                  "15840311 113 18187649051003785863",
                  "17134984 74 12967124982506789228",
                  "1768 4 18341342115851738089",
                  "19427546 20 18129662049222513743",
                  "195137 95 18333728001106484677",
                  "20715895 44 18410580561115795967",
                  "20721686 146 18343303713025276580",
                  "21130971 5 11747210217920878232",
                  "21130990 3 9151168775392586137",
                  "21298829 104 18410012143748245285",
                  "21307412 95 12751222724374450645",
                  "21585481 151 8142078776609200461",
                  "21585482 111 18337393859343093716",
                  "23522609 53 17170129272811497334",
                  "23523787 8 16056871413126063159",
                  "23524908 199 17846225406739551590",
                  "25242607 90 10737577154528956733",
                  "255183 451 11239987954754391051",
                  "270888 7 18410295796510881511",
                  "2748736 6 18412263900854746537",
                  "2835820 25 14996836612690495925",
                  "300161 21 18272092742582045886",
                  "306946 40 17203317949960763976",
                  "312425 54 16515688857425797603",
                  "3918712 181 18341610391650571601",
                  "393628 179 18201714059512761313",
                  "406291 66 9367344825802083945",
                  "465052 167 10665230358319468082",
                  "5283384 27 18413108351391087001",
                  "54039377 194 9223229659010946561",
                  "5470011 282 12175612980225668211",
                  "6327066 14 18413108355812986255",
                  "636775 8 8935008087711035704",
                  "9896288 288 11242510226054559767"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49101, 10, -2 },
                  { 2852, 10, -2 },
                  { 381, 10, -2 },
                  { 103, 10, -2 },
                  { 2359, 10, -2 },
                  { 58, 10, -2 },
                  { 0, 10, 0 },
                  { -4131, 10, -2 },
                  { 305, 10, -2 },
                  { 502, 10, -2 },
                  { -65, 10, -2 },
                  { -77, 10, -2 },
                  { -14, 10, -2 },
                  { 104, 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 { 1012943, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2822, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              46,
              45,
              77,
              52,
              26,
              18,
              3,
              36,
              61,
              100,
              96,
              55,
              58,
              35,
              21,
              8,
              20,
              49,
              19,
              74,
              37,
              64,
              57,
              67,
              22,
              80,
              28,
              88,
              66,
              38,
              29,
              31,
              12,
              14,
              89,
              23,
              78,
              98,
              94,
              71,
              33,
              86,
              72,
              17,
              44,
              91,
              11,
              24,
              25,
              93,
              13,
              54,
              99,
              40,
              84,
              39,
              73,
              4,
              42,
              6,
              97,
              27,
              53,
              30,
              51,
              62,
              63,
              48,
              59,
              16,
              5,
              81,
              76,
              79,
              2,
              87,
              9,
              60,
              34,
              75,
              70,
              82,
              69,
              90,
              41,
              10,
              92,
              15,
              47,
              7,
              68,
              32,
              95,
              85,
              83,
              65,
              56,
              43,
              50
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.36",
          "10 -0.14",
          "11 0.28",
          "12 -0.15",
          "13 -0.15",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 0.42",
          "18 -0.14",
          "19 -0.15",
          "2 -0.68",
          "20 -0.15",
          "21 0.09",
          "22 -0.15",
          "23 -0.15",
          "24 0.63",
          "25 0.28",
          "3 -0.43",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "8 0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 11, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 4 acceptor",
          "5 5 6 7 8 9 hydrophobe",
          "6 10 12 13 14 15 16 rings",
          "6 18 19 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}