PC-Compounds ::= {
  {
    id {
      id cid 44039214
    },
    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 {
        s,
        s,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        18,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        13,
        21,
        19,
        22,
        29,
        17,
        30,
        18,
        31,
        16,
        24,
        16,
        19,
        37,
        12,
        19,
        23,
        24,
        41,
        14,
        15,
        16,
        13,
        22,
        32,
        33,
        18,
        34,
        17,
        35,
        20,
        20,
        36,
        24,
        38,
        39,
        40,
        25,
        26,
        27,
        42,
        28,
        43,
        29,
        44,
        29,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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 {
              { -59755, 10, -4 },
              { -22141, 10, -4 },
              { 22114, 10, -4 },
              { 42759, 10, -4 },
              { 5064, 10, -3 },
              { 466, 10, -4 },
              { -39473, 10, -4 },
              { -2382, 10, -4 },
              { -2524, 10, -3 },
              { -26964, 10, -4 },
              { 19419, 10, -4 },
              { -37652, 10, -4 },
              { -49291, 10, -4 },
              { 28276, 10, -4 },
              { 24288, 10, -4 },
              { 5107, 10, -4 },
              { 38013, 10, -4 },
              { 42002, 10, -4 },
              { -1631, 10, -3 },
              { 46871, 10, -4 },
              { -49737, 10, -4 },
              { -3797, 10, -3 },
              { -14434, 10, -4 },
              { -38201, 10, -4 },
              { -4153, 10, -4 },
              { -12368, 10, -4 },
              { 8195, 10, -4 },
              { -22, 10, -4 },
              { 10261, 10, -4 },
              { 33141, 10, -4 },
              { 64542, 10, -4 },
              { -55607, 10, -4 },
              { -46202, 10, -4 },
              { 24641, 10, -4 },
              { 17218, 10, -4 },
              { 57419, 10, -4 },
              { 2339, 10, -4 },
              { -4636, 10, -3 },
              { -55829, 10, -4 },
              { -46437, 10, -4 },
              { -27624, 10, -4 },
              { -5625, 10, -4 },
              { -19811, 10, -4 },
              { 16209, 10, -4 },
              { 1614, 10, -4 },
              { 38681, 10, -4 },
              { 2655, 10, -3 },
              { 27575, 10, -4 },
              { 69939, 10, -4 },
              { 66863, 10, -4 },
              { 68091, 10, -4 }
            },
            y {
              { -3548, 10, -4 },
              { -25626, 10, -4 },
              { 31401, 10, -4 },
              { -6156, 10, -4 },
              { -7171, 10, -4 },
              { -5628, 10, -4 },
              { 11085, 10, -4 },
              { -15615, 10, -4 },
              { -15502, 10, -4 },
              { 17139, 10, -4 },
              { -8653, 10, -4 },
              { -19621, 10, -4 },
              { -17607, 10, -4 },
              { -8414, 10, -4 },
              { -7891, 10, -4 },
              { -9702, 10, -4 },
              { -6891, 10, -4 },
              { -741, 10, -3 },
              { -18169, 10, -4 },
              { -665, 10, -3 },
              { 9734, 10, -4 },
              { -25341, 10, -4 },
              { 2078, 10, -3 },
              { 1263, 10, -3 },
              { 2513, 10, -3 },
              { 20018, 10, -4 },
              { 28714, 10, -4 },
              { 23604, 10, -4 },
              { 27952, 10, -4 },
              { -6463, 10, -4 },
              { -613, 10, -3 },
              { -26561, 10, -4 },
              { -16352, 10, -4 },
              { -9045, 10, -4 },
              { -7558, 10, -4 },
              { -5857, 10, -4 },
              { -19125, 10, -4 },
              { 7142, 10, -4 },
              { 18802, 10, -4 },
              { -29253, 10, -4 },
              { 17999, 10, -4 },
              { 25758, 10, -4 },
              { 16714, 10, -4 },
              { 32081, 10, -4 },
              { 22991, 10, -4 },
              { -5922, 10, -4 },
              { 2282, 10, -4 },
              { -15896, 10, -4 },
              { -6079, 10, -4 },
              { 3315, 10, -4 },
              { -14827, 10, -4 }
            },
            z {
              { 4781, 10, -4 },
              { -18134, 10, -4 },
              { -12238, 10, -4 },
              { -23581, 10, -4 },
              { 23498, 10, -4 },
              { 1763, 10, -3 },
              { -9672, 10, -4 },
              { -3412, 10, -4 },
              { 5448, 10, -4 },
              { 9268, 10, -4 },
              { 4484, 10, -4 },
              { 1006, 10, -4 },
              { 986, 10, -3 },
              { 15257, 10, -4 },
              { -8567, 10, -4 },
              { 6859, 10, -4 },
              { -10842, 10, -4 },
              { 12981, 10, -4 },
              { -3821, 10, -4 },
              { -69, 10, -4 },
              { 11811, 10, -4 },
              { -1154, 10, -3 },
              { 3777, 10, -4 },
              { 2448, 10, -4 },
              { 12141, 10, -4 },
              { -9997, 10, -4 },
              { 6733, 10, -4 },
              { -15407, 10, -4 },
              { -7043, 10, -4 },
              { -34115, 10, -4 },
              { 20455, 10, -4 },
              { 9607, 10, -4 },
              { 20292, 10, -4 },
              { 25486, 10, -4 },
              { -16756, 10, -4 },
              { -2487, 10, -4 },
              { -11688, 10, -4 },
              { 21885, 10, -4 },
              { 12497, 10, -4 },
              { -17002, 10, -4 },
              { 19386, 10, -4 },
              { 22892, 10, -4 },
              { -17103, 10, -4 },
              { 13242, 10, -4 },
              { -26126, 10, -4 },
              { -43545, 10, -4 },
              { -33805, 10, -4 },
              { -34242, 10, -4 },
              { 29982, 10, -4 },
              { 15418, 10, -4 },
              { 14821, 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 "029FFC2E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 914489, 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 { 45673, 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 {
                  "10369192 42 17130975638124269880",
                  "1100329 8 18411139147588211993",
                  "11513181 2 17772474731259498799",
                  "12107698 1 18334012831127601299",
                  "12166972 35 17095518496619786498",
                  "12422481 6 18198886175819565960",
                  "13140716 1 18411134779627577593",
                  "13782708 43 17488748852858336038",
                  "13947920 75 18264510441761367990",
                  "14910302 57 18058735693571746798",
                  "14955137 171 18342190955290526283",
                  "15238133 3 18187367614460163451",
                  "15297060 5 17769123183626354341",
                  "17349148 13 17313383384131734538",
                  "17492 54 17896340067795073429",
                  "1813 80 18341613766967156822",
                  "18336668 15 18334849533036758193",
                  "20600515 1 18342455967093173158",
                  "20691752 17 17604142743884613365",
                  "20905425 154 17980204402290965565",
                  "21033648 29 17775571914245571035",
                  "23419403 2 17836322238024781332",
                  "23557571 272 18202290199568574366",
                  "23559900 14 17917444081494462150",
                  "3052486 1 18409732841972238734",
                  "469060 322 18186524271792854785",
                  "57527293 21 18059274557744204330",
                  "7471813 234 18195789989466683902"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59997, 10, -2 },
                  { 1189, 10, -2 },
                  { 344, 10, -2 },
                  { 228, 10, -2 },
                  { 225, 10, -2 },
                  { 195, 10, -2 },
                  { -99, 10, -2 },
                  { -51, 10, -1 },
                  { 457, 10, -2 },
                  { -22, 10, -1 },
                  { -106, 10, -2 },
                  { 337, 10, -2 },
                  { -5, 10, -1 },
                  { -72, 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 { 1255568, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3438, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              137,
              72,
              100,
              88,
              178,
              134,
              162,
              47,
              33,
              84,
              177,
              144,
              43,
              89,
              104,
              73,
              132,
              112,
              129,
              60,
              14,
              75,
              38,
              27,
              57,
              116,
              15,
              153,
              108,
              166,
              71,
              154,
              119,
              54,
              22,
              127,
              160,
              53,
              51,
              118,
              55,
              113,
              90,
              49,
              11,
              158,
              109,
              65,
              80,
              163,
              171,
              76,
              106,
              82,
              5,
              78,
              187,
              167,
              140,
              86,
              136,
              13,
              161,
              61,
              40,
              34,
              142,
              28,
              37,
              85,
              70,
              143,
              21,
              66,
              39,
              46,
              107,
              175,
              92,
              91,
              67,
              151,
              122,
              150,
              56,
              120,
              117,
              98,
              121,
              111,
              185,
              31,
              26,
              186,
              3,
              77,
              156,
              184,
              95,
              147,
              124,
              35,
              189,
              110,
              139,
              102,
              4,
              138,
              42,
              149,
              128,
              103,
              93,
              52,
              64,
              18,
              188,
              159,
              155,
              16,
              62,
              173,
              87,
              7,
              8,
              99,
              146,
              32,
              170,
              20,
              133,
              169,
              145,
              148,
              174,
              10,
              24,
              2,
              48,
              50,
              181,
              131,
              74,
              25,
              172,
              135,
              152,
              23,
              36,
              165,
              6,
              96,
              94,
              183,
              79,
              59,
              126,
              69,
              141,
              114,
              97,
              157,
              9,
              41,
              58,
              168,
              115,
              68,
              123,
              45,
              63,
              101,
              44,
              164,
              12,
              83,
              182,
              180,
              179,
              81,
              176,
              130,
              19,
              29,
              105,
              17,
              125,
              30
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.46",
          "10 -0.55",
          "11 0.09",
          "12 0.05",
          "13 0.41",
          "14 -0.15",
          "15 -0.15",
          "16 0.54",
          "17 0.08",
          "18 0.08",
          "19 0.44",
          "2 -0.08",
          "20 -0.15",
          "21 0.29",
          "22 -0.11",
          "23 0.12",
          "24 0.57",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.19",
          "3 -0.19",
          "30 0.28",
          "31 0.28",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "4 -0.36",
          "40 0.15",
          "41 0.37",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.36",
          "6 -0.57",
          "7 -0.57",
          "8 -0.49",
          "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 { 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 {
          "9",
          "1 10 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "5 2 9 12 19 22 rings",
          "6 11 14 15 17 18 20 rings",
          "6 23 25 26 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 6
    }
  }
}