PC-Compounds ::= {
  {
    id {
      id cid 6889520
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        3,
        4,
        12,
        16,
        16,
        27,
        30,
        33,
        31,
        34,
        11,
        14,
        15,
        13,
        17,
        14,
        18,
        15,
        35,
        36,
        22,
        13,
        15,
        14,
        19,
        18,
        20,
        21,
        25,
        37,
        23,
        38,
        24,
        39,
        26,
        40,
        24,
        41,
        42,
        27,
        43,
        28,
        29,
        44,
        30,
        45,
        32,
        46,
        31,
        32,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop -1,
        lbottom 7,
        right 22,
        rtop 26,
        rbottom 40,
        parity same,
        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
        },
        conformers {
          {
            x {
              { 37838, 10, -4 },
              { 46429, 10, -4 },
              { 36397, 10, -4 },
              { 42308, 10, -4 },
              { -64065, 10, -4 },
              { -76077, 10, -4 },
              { 971, 10, -4 },
              { 29805, 10, -4 },
              { 1602, 10, -4 },
              { 6537, 10, -4 },
              { -12441, 10, -4 },
              { 22863, 10, -4 },
              { 20963, 10, -4 },
              { 7352, 10, -4 },
              { 10332, 10, -4 },
              { 49519, 10, -4 },
              { 24391, 10, -4 },
              { 10395, 10, -4 },
              { 60315, 10, -4 },
              { 3285, 10, -3 },
              { 5562, 10, -4 },
              { -20205, 10, -4 },
              { 2786, 10, -3 },
              { 14158, 10, -4 },
              { 66484, 10, -4 },
              { -34927, 10, -4 },
              { 59947, 10, -4 },
              { -42575, 10, -4 },
              { -40729, 10, -4 },
              { -56479, 10, -4 },
              { -62508, 10, -4 },
              { -54633, 10, -4 },
              { -67971, 10, -4 },
              { -82266, 10, -4 },
              { -3224, 10, -4 },
              { 13283, 10, -4 },
              { 6379, 10, -3 },
              { 43639, 10, -4 },
              { -5172, 10, -4 },
              { -16406, 10, -4 },
              { 34671, 10, -4 },
              { 10135, 10, -4 },
              { 75266, 10, -4 },
              { 6246, 10, -3 },
              { -37925, 10, -4 },
              { -34825, 10, -4 },
              { -59266, 10, -4 },
              { -74008, 10, -4 },
              { -74007, 10, -4 },
              { -59164, 10, -4 },
              { -78773, 10, -4 },
              { -93072, 10, -4 },
              { -80204, 10, -4 }
            },
            y {
              { 23198, 10, -4 },
              { 11919, 10, -4 },
              { 35175, 10, -4 },
              { 23745, 10, -4 },
              { -13209, 10, -4 },
              { 797, 10, -3 },
              { 10753, 10, -4 },
              { -9191, 10, -4 },
              { -13444, 10, -4 },
              { 33784, 10, -4 },
              { 12421, 10, -4 },
              { 15034, 10, -4 },
              { 1029, 10, -4 },
              { -1336, 10, -4 },
              { 20805, 10, -4 },
              { 12923, 10, -4 },
              { -21459, 10, -4 },
              { -23563, 10, -4 },
              { 5826, 10, -4 },
              { -32503, 10, -4 },
              { -36613, 10, -4 },
              { 3583, 10, -4 },
              { -45515, 10, -4 },
              { -47578, 10, -4 },
              { -831, 10, -4 },
              { 4721, 10, -4 },
              { 1624, 10, -4 },
              { -4868, 10, -4 },
              { 15345, 10, -4 },
              { -3806, 10, -4 },
              { 6832, 10, -4 },
              { 16412, 10, -4 },
              { -24581, 10, -4 },
              { 15397, 10, -4 },
              { 36574, 10, -4 },
              { 41369, 10, -4 },
              { 527, 10, -3 },
              { -31062, 10, -4 },
              { -38418, 10, -4 },
              { -4861, 10, -4 },
              { -53966, 10, -4 },
              { -57662, 10, -4 },
              { -711, 10, -3 },
              { -2139, 10, -4 },
              { -13174, 10, -4 },
              { 22924, 10, -4 },
              { 2472, 10, -3 },
              { -31102, 10, -4 },
              { -21535, 10, -4 },
              { -30145, 10, -4 },
              { 25771, 10, -4 },
              { 15334, 10, -4 },
              { 10802, 10, -4 }
            },
            z {
              { 4346, 10, -4 },
              { -21223, 10, -4 },
              { -3837, 10, -4 },
              { 18194, 10, -4 },
              { -12422, 10, -4 },
              { 975, 10, -4 },
              { 4953, 10, -4 },
              { 4113, 10, -4 },
              { 4652, 10, -4 },
              { 5135, 10, -4 },
              { 5244, 10, -4 },
              { 4549, 10, -4 },
              { 4419, 10, -4 },
              { 4673, 10, -4 },
              { 4882, 10, -4 },
              { -4552, 10, -4 },
              { 408, 10, -3 },
              { 435, 10, -3 },
              { -484, 10, -4 },
              { 3778, 10, -4 },
              { 4303, 10, -4 },
              { -365, 10, -4 },
              { 3734, 10, -4 },
              { 3998, 10, -4 },
              { -11466, 10, -4 },
              { -47, 10, -4 },
              { -2334, 10, -3 },
              { -6452, 10, -4 },
              { 6657, 10, -4 },
              { -6132, 10, -4 },
              { 579, 10, -4 },
              { 6969, 10, -4 },
              { -475, 10, -3 },
              { -9511, 10, -4 },
              { 5371, 10, -4 },
              { 5089, 10, -4 },
              { 9747, 10, -4 },
              { 3565, 10, -4 },
              { 4506, 10, -4 },
              { -634, 10, -3 },
              { 3494, 10, -4 },
              { 3967, 10, -4 },
              { -10695, 10, -4 },
              { -33156, 10, -4 },
              { -11697, 10, -4 },
              { 11721, 10, -4 },
              { 12222, 10, -4 },
              { -11122, 10, -4 },
              { 3858, 10, -4 },
              { -1388, 10, -4 },
              { -9439, 10, -4 },
              { -7837, 10, -4 },
              { -19228, 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 "0069203000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1097454, 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 { 71242, 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 {
                  "10190108 129 18266481848223953241",
                  "10411042 1 17906167348464561034",
                  "10483366 6 18410584959795569710",
                  "10675989 125 18409450328157144556",
                  "10693767 8 18130231450316689958",
                  "11135926 11 18409724059106834487",
                  "11719270 70 18409160000577175306",
                  "11991303 11 17531819081012981770",
                  "12107183 9 17839184005389708545",
                  "12202916 173 18131361800331553102",
                  "12597179 24 18113625602894518002",
                  "13383665 225 17750528273665482837",
                  "13533116 47 18340763742185141385",
                  "13540713 5 17981336586083329936",
                  "1361 2 18409447020319871520",
                  "13692114 37 18267011933425177082",
                  "13782708 43 12967132718370870277",
                  "13911987 19 18189919628620243852",
                  "14675020 138 18341034290559433736",
                  "14790565 3 18265618852144701176",
                  "15183329 4 18202567263624596797",
                  "15250474 111 18200295690119331575",
                  "15361156 5 18187650194118714111",
                  "15484559 13 18412267216559547486",
                  "1577012 14 18129662998942685345",
                  "15927050 60 18340483469436276975",
                  "16993438 75 18044661038678021827",
                  "20028762 73 18343866615327414116",
                  "20771845 171 17895203169057175814",
                  "21344244 181 17988093287015865366",
                  "21344244 246 18338241458311793982",
                  "21781051 124 18041853908166274890",
                  "21814621 53 15769222626969454064",
                  "22393880 68 18273214209665615349",
                  "23559900 14 18341316822567395769",
                  "23576562 1 17825967076533057852",
                  "25223398 141 17824843362179077138",
                  "255183 451 17983018847759706494",
                  "27425 322 18269272546659330092",
                  "335352 9 18409735071798678732",
                  "4073 2 18335138739618980267",
                  "46194498 28 17822854156839644247",
                  "484989 97 18264502848169952466",
                  "504579 68 18272644650422170941",
                  "513532 50 18060418019724425154",
                  "57359948 33 17604426281015131421",
                  "59755656 215 18409733941225546436",
                  "6679774 75 18114168741039815050"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 65902, 10, -2 },
                  { 1901, 10, -2 },
                  { 485, 10, -2 },
                  { 127, 10, -2 },
                  { 331, 10, -1 },
                  { 591, 10, -2 },
                  { -59, 10, -2 },
                  { -616, 10, -2 },
                  { -811, 10, -2 },
                  { -468, 10, -2 },
                  { 123, 10, -2 },
                  { -156, 10, -2 },
                  { -47, 10, -2 },
                  { -107, 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 { 144606, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3601, 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 {
              2,
              103,
              71,
              58,
              92,
              98,
              105,
              14,
              82,
              109,
              104,
              112,
              59,
              106,
              11,
              97,
              6,
              12,
              102,
              96,
              30,
              91,
              66,
              110,
              42,
              9,
              33,
              89,
              47,
              114,
              28,
              95,
              17,
              87,
              72,
              61,
              113,
              34,
              93,
              45,
              43,
              18,
              86,
              107,
              29,
              81,
              26,
              40,
              101,
              1,
              75,
              100,
              76,
              25,
              88,
              44,
              85,
              56,
              7,
              94,
              16,
              99,
              20,
              78,
              108,
              79,
              4,
              57,
              13,
              65,
              62,
              111,
              5,
              80,
              70,
              37,
              27,
              83,
              10,
              46,
              64,
              22,
              39,
              90,
              15,
              51,
              19,
              63,
              74,
              67,
              69,
              21,
              77,
              8,
              55,
              52,
              32,
              68,
              60,
              84,
              23,
              53,
              50,
              73,
              24,
              38,
              35,
              36,
              3,
              41,
              54,
              31,
              48,
              49
            }
          }
        }
      }
    },
    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 1.42",
          "10 -0.88",
          "11 -0.65",
          "12 -0.06",
          "13 0.26",
          "14 0.11",
          "15 -0.07",
          "16 -0.02",
          "17 0.31",
          "18 0.31",
          "19 -0.15",
          "2 -0.08",
          "20 -0.15",
          "21 -0.15",
          "22 0.3",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 -0.11",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 0.08",
          "31 0.08",
          "32 -0.15",
          "33 0.28",
          "34 0.28",
          "35 0.4",
          "36 0.4",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.06",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.36",
          "6 -0.36",
          "7 0.51",
          "8 -0.57",
          "9 -0.57"
        }
      },
      {
        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 { 6, 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 {
          "14",
          "1 10 cation",
          "1 10 donor",
          "1 11 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 acceptor",
          "3 7 9 14 cation",
          "5 2 16 19 25 27 rings",
          "5 7 12 13 14 15 rings",
          "6 17 18 20 21 23 24 rings",
          "6 26 28 29 30 31 32 rings",
          "6 8 9 13 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}