PC-Compounds ::= {
  {
    id {
      id cid 44246404
    },
    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 {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        15,
        18,
        23,
        26,
        25,
        27,
        9,
        12,
        13,
        10,
        14,
        18,
        10,
        12,
        34,
        15,
        18,
        41,
        11,
        28,
        29,
        11,
        15,
        30,
        31,
        16,
        32,
        33,
        17,
        35,
        36,
        20,
        37,
        38,
        19,
        39,
        40,
        21,
        22,
        42,
        43,
        44,
        23,
        45,
        24,
        46,
        25,
        25,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          52,
          53
        },
        conformers {
          {
            x {
              { 1818, 10, -3 },
              { -16579, 10, -4 },
              { -24603, 10, -4 },
              { -51059, 10, -4 },
              { 37775, 10, -4 },
              { 181, 10, -3 },
              { 21585, 10, -4 },
              { 777, 10, -4 },
              { 33702, 10, -4 },
              { 14401, 10, -4 },
              { 20087, 10, -4 },
              { 34719, 10, -4 },
              { 51816, 10, -4 },
              { -4047, 10, -4 },
              { 13144, 10, -4 },
              { 54401, 10, -4 },
              { -9573, 10, -4 },
              { -5471, 10, -4 },
              { -2061, 10, -3 },
              { 68948, 10, -4 },
              { -17535, 10, -4 },
              { -33886, 10, -4 },
              { -27736, 10, -4 },
              { -44088, 10, -4 },
              { -41013, 10, -4 },
              { -10792, 10, -4 },
              { -64353, 10, -4 },
              { 41085, 10, -4 },
              { 33477, 10, -4 },
              { 35682, 10, -4 },
              { 42088, 10, -4 },
              { 58492, 10, -4 },
              { 54322, 10, -4 },
              { 17989, 10, -4 },
              { 3423, 10, -4 },
              { -12139, 10, -4 },
              { 47995, 10, -4 },
              { 52044, 10, -4 },
              { -13421, 10, -4 },
              { -1712, 10, -4 },
              { -4265, 10, -4 },
              { 75625, 10, -4 },
              { 71731, 10, -4 },
              { 70599, 10, -4 },
              { -706, 10, -3 },
              { -36394, 10, -4 },
              { -54158, 10, -4 },
              { -10136, 10, -4 },
              { -5033, 10, -4 },
              { -6581, 10, -4 },
              { -71047, 10, -4 },
              { -67268, 10, -4 },
              { -65738, 10, -4 }
            },
            y {
              { 1711, 10, -3 },
              { 27788, 10, -4 },
              { -2107, 10, -3 },
              { -14766, 10, -4 },
              { -5756, 10, -4 },
              { 1669, 10, -3 },
              { 5095, 10, -4 },
              { 22246, 10, -4 },
              { 4368, 10, -4 },
              { 1082, 10, -3 },
              { 10665, 10, -4 },
              { -77, 10, -3 },
              { -9423, 10, -4 },
              { 1668, 10, -3 },
              { 16854, 10, -4 },
              { -23071, 10, -4 },
              { 3013, 10, -4 },
              { 22577, 10, -4 },
              { -1749, 10, -4 },
              { -27231, 10, -4 },
              { -9315, 10, -4 },
              { 1424, 10, -4 },
              { -13707, 10, -4 },
              { -297, 10, -3 },
              { -10535, 10, -4 },
              { -23871, 10, -4 },
              { -11095, 10, -4 },
              { 12485, 10, -4 },
              { -548, 10, -4 },
              { -8971, 10, -4 },
              { 6828, 10, -4 },
              { -1782, 10, -4 },
              { -10255, 10, -4 },
              { 5773, 10, -4 },
              { 20157, 10, -4 },
              { 24074, 10, -4 },
              { -30662, 10, -4 },
              { -22965, 10, -4 },
              { 3594, 10, -4 },
              { -4616, 10, -4 },
              { 26496, 10, -4 },
              { -20043, 10, -4 },
              { -27915, 10, -4 },
              { -37033, 10, -4 },
              { -11554, 10, -4 },
              { 7335, 10, -4 },
              { -124, 10, -4 },
              { -29786, 10, -4 },
              { -1471, 10, -3 },
              { -30015, 10, -4 },
              { -1529, 10, -3 },
              { -15497, 10, -4 },
              { -232, 10, -4 }
            },
            z {
              { 29861, 10, -4 },
              { 2063, 10, -4 },
              { 15409, 10, -4 },
              { 9681, 10, -4 },
              { -91, 10, -4 },
              { -7109, 10, -4 },
              { -15703, 10, -4 },
              { 15782, 10, -4 },
              { 9825, 10, -4 },
              { -5243, 10, -4 },
              { 7075, 10, -4 },
              { -13586, 10, -4 },
              { 1346, 10, -4 },
              { -20517, 10, -4 },
              { 18663, 10, -4 },
              { -4986, 10, -4 },
              { -24487, 10, -4 },
              { 3352, 10, -4 },
              { -15365, 10, -4 },
              { -3432, 10, -4 },
              { -4057, 10, -4 },
              { -18235, 10, -4 },
              { 4383, 10, -4 },
              { -9797, 10, -4 },
              { 1512, 10, -4 },
              { 17617, 10, -4 },
              { 6037, 10, -4 },
              { 10339, 10, -4 },
              { 19627, 10, -4 },
              { -20776, 10, -4 },
              { -16515, 10, -4 },
              { -2834, 10, -4 },
              { 12006, 10, -4 },
              { -25132, 10, -4 },
              { -27748, 10, -4 },
              { -20952, 10, -4 },
              { -332, 10, -4 },
              { -15682, 10, -4 },
              { -34752, 10, -4 },
              { -24821, 10, -4 },
              { 23513, 10, -4 },
              { -8291, 10, -4 },
              { 7133, 10, -4 },
              { -8013, 10, -4 },
              { -2363, 10, -4 },
              { -27004, 10, -4 },
              { -12645, 10, -4 },
              { 26809, 10, -4 },
              { 19325, 10, -4 },
              { 9585, 10, -4 },
              { 1362, 10, -3 },
              { -356, 10, -3 },
              { 6236, 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 "02A3258400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 829871, 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 { 60941, 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 17467629734065533172",
                  "10674148 151 17676769786145462296",
                  "11140007 195 18335703909753897641",
                  "11640471 11 15623980675545672841",
                  "11961588 58 7781508201238099892",
                  "12422481 6 16986068702807726283",
                  "12633257 1 16845292782140748292",
                  "12760667 363 18271805679631168406",
                  "13103583 49 17561084734637793471",
                  "13402501 40 18259985959518434478",
                  "13583140 156 17056683917604266851",
                  "13965767 371 15192236320397159139",
                  "14251740 79 18041564637671194098",
                  "14251764 30 18408886247709400647",
                  "14844126 61 17486757598872301398",
                  "17492 54 12107789626661553990",
                  "17980427 23 14476953506392861105",
                  "192875 21 15051189972801508059",
                  "20465049 17 16660649600055656779",
                  "20739085 24 16773508971669018072",
                  "23175994 123 18411131455011680021",
                  "23559900 14 18261105322289380557",
                  "24893992 56 18335146415374209457",
                  "2838139 119 9079118834759142954",
                  "3004659 81 17458064872145883782",
                  "3027735 51 18266746770655018314",
                  "437815 12 18334860532410962843",
                  "484985 159 18338517413432180499",
                  "513202 73 17273706339070965110"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51225, 10, -2 },
                  { 1199, 10, -2 },
                  { 286, 10, -2 },
                  { 224, 10, -2 },
                  { 639, 10, -2 },
                  { 12, 10, -2 },
                  { -31, 10, -2 },
                  { 1241, 10, -2 },
                  { 77, 10, -2 },
                  { 121, 10, -2 },
                  { -11, 10, -1 },
                  { -19, 10, -2 },
                  { -88, 10, -2 },
                  { 199, 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 { 1077626, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2853, 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,
              30,
              146,
              145,
              23,
              8,
              126,
              55,
              97,
              111,
              46,
              67,
              43,
              89,
              129,
              84,
              58,
              137,
              85,
              52,
              150,
              47,
              135,
              91,
              133,
              61,
              110,
              15,
              144,
              107,
              75,
              102,
              116,
              93,
              118,
              104,
              121,
              101,
              28,
              142,
              38,
              40,
              103,
              82,
              16,
              50,
              33,
              140,
              34,
              3,
              60,
              109,
              92,
              65,
              42,
              139,
              79,
              98,
              78,
              71,
              36,
              154,
              73,
              117,
              127,
              49,
              105,
              51,
              63,
              54,
              114,
              11,
              10,
              31,
              48,
              143,
              64,
              88,
              5,
              7,
              81,
              90,
              26,
              74,
              77,
              25,
              29,
              123,
              32,
              66,
              21,
              113,
              68,
              130,
              39,
              138,
              70,
              69,
              128,
              6,
              95,
              44,
              108,
              152,
              76,
              17,
              27,
              62,
              149,
              141,
              131,
              12,
              56,
              83,
              59,
              20,
              35,
              53,
              2,
              132,
              14,
              136,
              57,
              124,
              106,
              4,
              80,
              86,
              72,
              41,
              24,
              13,
              151,
              115,
              112,
              87,
              119,
              96,
              99,
              9,
              153,
              148,
              100,
              120,
              18,
              19,
              45,
              134,
              147,
              125,
              37,
              22,
              94,
              122
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.21",
          "11 -0.12",
          "12 0.64",
          "13 0.27",
          "14 0.3",
          "15 0.62",
          "17 0.14",
          "18 0.69",
          "19 -0.14",
          "2 -0.57",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 0.08",
          "26 0.28",
          "27 0.28",
          "3 -0.36",
          "34 0.4",
          "4 -0.36",
          "41 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.81",
          "6 -0.47",
          "7 -0.87",
          "8 -0.49",
          "9 0.41"
        }
      },
      {
        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 { 78, 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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "6 19 21 22 23 24 25 rings",
          "6 5 7 9 10 11 12 rings",
          "6 6 8 10 11 15 18 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 8
    }
  }
}