PC-Compounds ::= {
  {
    id {
      id cid 71245
    },
    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,
        55,
        56
      },
      element {
        o,
        o,
        o,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        5,
        11,
        14,
        20,
        18,
        23,
        5,
        6,
        7,
        8,
        29,
        30,
        9,
        10,
        31,
        32,
        33,
        34,
        35,
        36,
        12,
        37,
        13,
        38,
        15,
        39,
        40,
        14,
        41,
        14,
        42,
        16,
        17,
        18,
        43,
        19,
        44,
        21,
        21,
        45,
        22,
        46,
        47,
        48,
        49,
        50,
        51,
        24,
        25,
        26,
        52,
        27,
        53,
        28,
        54,
        28,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 9176, 10, -4 },
              { -39915, 10, -4 },
              { 27706, 10, -4 },
              { -1204, 10, -3 },
              { 8, 10, -3 },
              { -19647, 10, -4 },
              { -685, 10, -3 },
              { -21541, 10, -4 },
              { -24666, 10, -4 },
              { -21039, 10, -4 },
              { 20258, 10, -4 },
              { -31561, 10, -4 },
              { -27936, 10, -4 },
              { -33197, 10, -4 },
              { 29468, 10, -4 },
              { 24212, 10, -4 },
              { 43176, 10, -4 },
              { 32777, 10, -4 },
              { 51742, 10, -4 },
              { -3934, 10, -3 },
              { 46541, 10, -4 },
              { -40571, 10, -4 },
              { 1658, 10, -3 },
              { 16243, 10, -4 },
              { 6087, 10, -4 },
              { 5031, 10, -4 },
              { -5124, 10, -4 },
              { -5651, 10, -4 },
              { 5334, 10, -4 },
              { -3119, 10, -4 },
              { -1504, 10, -3 },
              { -1467, 10, -4 },
              { 176, 10, -4 },
              { -30497, 10, -4 },
              { -166, 10, -2 },
              { -24876, 10, -4 },
              { -23583, 10, -4 },
              { -17186, 10, -4 },
              { 16839, 10, -4 },
              { 25448, 10, -4 },
              { -35735, 10, -4 },
              { -29264, 10, -4 },
              { 13496, 10, -4 },
              { 47356, 10, -4 },
              { 6246, 10, -3 },
              { -47595, 10, -4 },
              { -29798, 10, -4 },
              { 53262, 10, -4 },
              { -4031, 10, -3 },
              { -49939, 10, -4 },
              { -32443, 10, -4 },
              { 24523, 10, -4 },
              { 648, 10, -3 },
              { 4634, 10, -4 },
              { -13432, 10, -4 },
              { -1437, 10, -3 }
            },
            y {
              { -23385, 10, -4 },
              { 15031, 10, -4 },
              { 23322, 10, -4 },
              { -32627, 10, -4 },
              { -34225, 10, -4 },
              { -19614, 10, -4 },
              { -33391, 10, -4 },
              { -44653, 10, -4 },
              { -1796, 10, -3 },
              { -1032, 10, -3 },
              { -24594, 10, -4 },
              { -6179, 10, -4 },
              { 146, 10, -3 },
              { 353, 10, -3 },
              { -12935, 10, -4 },
              { -105, 10, -4 },
              { -15072, 10, -4 },
              { 10732, 10, -4 },
              { -4236, 10, -4 },
              { 19785, 10, -4 },
              { 8666, 10, -4 },
              { 34873, 10, -4 },
              { 25163, 10, -4 },
              { 19246, 10, -4 },
              { 32862, 10, -4 },
              { 21093, 10, -4 },
              { 3471, 10, -3 },
              { 28824, 10, -4 },
              { -43601, 10, -4 },
              { -34768, 10, -4 },
              { -33133, 10, -4 },
              { -42801, 10, -4 },
              { -25314, 10, -4 },
              { -43714, 10, -4 },
              { -5407, 10, -3 },
              { -4565, 10, -3 },
              { -25399, 10, -4 },
              { -11399, 10, -4 },
              { -24619, 10, -4 },
              { -34037, 10, -4 },
              { -5082, 10, -4 },
              { 8952, 10, -4 },
              { 1411, 10, -4 },
              { -25068, 10, -4 },
              { -5842, 10, -4 },
              { 15409, 10, -4 },
              { 17285, 10, -4 },
              { 17068, 10, -4 },
              { 38853, 10, -4 },
              { 3796, 10, -3 },
              { 39402, 10, -4 },
              { 13374, 10, -4 },
              { 37444, 10, -4 },
              { 16547, 10, -4 },
              { 40747, 10, -4 },
              { 30285, 10, -4 }
            },
            z {
              { -1734, 10, -4 },
              { -5372, 10, -4 },
              { -4487, 10, -4 },
              { 6238, 10, -4 },
              { -3298, 10, -4 },
              { 3067, 10, -4 },
              { 20798, 10, -4 },
              { 4213, 10, -4 },
              { -9583, 10, -4 },
              { 13047, 10, -4 },
              { -10535, 10, -4 },
              { -12455, 10, -4 },
              { 10175, 10, -4 },
              { -2576, 10, -4 },
              { -8444, 10, -4 },
              { -7427, 10, -4 },
              { -7546, 10, -4 },
              { -5486, 10, -4 },
              { -5605, 10, -4 },
              { -18812, 10, -4 },
              { -4574, 10, -4 },
              { -18763, 10, -4 },
              { 355, 10, -3 },
              { 16048, 10, -4 },
              { -1132, 10, -4 },
              { 2414, 10, -3 },
              { 6959, 10, -4 },
              { 19595, 10, -4 },
              { -1039, 10, -4 },
              { -13774, 10, -4 },
              { 28085, 10, -4 },
              { 22486, 10, -4 },
              { 23155, 10, -4 },
              { 10471, 10, -4 },
              { 6883, 10, -4 },
              { -6174, 10, -4 },
              { -17398, 10, -4 },
              { 23102, 10, -4 },
              { -20955, 10, -4 },
              { -8497, 10, -4 },
              { -2242, 10, -3 },
              { 17928, 10, -4 },
              { -8479, 10, -4 },
              { -8347, 10, -4 },
              { -4898, 10, -4 },
              { -24534, 10, -4 },
              { -2362, 10, -3 },
              { -306, 10, -3 },
              { -28946, 10, -4 },
              { -14008, 10, -4 },
              { -13001, 10, -4 },
              { 19908, 10, -4 },
              { -10967, 10, -4 },
              { 33995, 10, -4 },
              { 3438, 10, -4 },
              { 25904, 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 "0001164D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1013821, 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 {
                  "10675989 125 18049715222404389492",
                  "107951 10 17386010520765969033",
                  "12156800 1 17838018574049732314",
                  "12403259 226 17980485886047969246",
                  "12539773 59 17202223823340657867",
                  "12553582 1 18200615656091392664",
                  "12769317 202 18192138301176835503",
                  "12788726 201 18199472065351154650",
                  "13122387 1 18270693076784480690",
                  "13402501 40 18339646740722626663",
                  "1361 2 16252222017073173491",
                  "14251757 17 18335980857439926861",
                  "14931854 50 18197211438937058789",
                  "15210252 30 16100197355196617021",
                  "15322687 12 18264198128582127789",
                  "17093844 170 18340197506318403568",
                  "17138139 8 17842535384564391068",
                  "19930381 70 17262443306142206091",
                  "20764821 26 17981613976255763874",
                  "20775438 99 17194846362396604967",
                  "23536364 44 17765470847256010668",
                  "23559900 14 17979631561202044919",
                  "238 59 17626373881071240430",
                  "3027735 51 18125726673166490969",
                  "3298306 158 18263073332624142533",
                  "35225 105 17101669275828170423",
                  "3524813 1 18333735719019998703",
                  "354706 35 18194945547198603340",
                  "508706 21 18337382867666377079",
                  "513532 50 17412982631996498701",
                  "7226269 152 18410853236142555442"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55862, 10, -2 },
                  { 806, 10, -2 },
                  { 596, 10, -2 },
                  { 187, 10, -2 },
                  { 445, 10, -2 },
                  { 144, 10, -2 },
                  { -66, 10, -2 },
                  { -185, 10, -2 },
                  { 466, 10, -2 },
                  { -336, 10, -2 },
                  { -107, 10, -2 },
                  { -112, 10, -2 },
                  { -94, 10, -2 },
                  { 247, 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 { 1191853, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3113, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              80,
              132,
              72,
              134,
              169,
              170,
              36,
              173,
              140,
              16,
              74,
              39,
              138,
              101,
              65,
              128,
              122,
              75,
              136,
              113,
              86,
              129,
              160,
              99,
              95,
              115,
              55,
              45,
              168,
              164,
              89,
              40,
              120,
              48,
              114,
              159,
              14,
              73,
              124,
              49,
              97,
              126,
              171,
              156,
              76,
              62,
              146,
              82,
              3,
              119,
              21,
              108,
              2,
              58,
              50,
              68,
              127,
              161,
              42,
              23,
              85,
              84,
              38,
              26,
              37,
              150,
              12,
              133,
              162,
              130,
              109,
              174,
              107,
              35,
              33,
              145,
              131,
              52,
              56,
              41,
              172,
              28,
              104,
              167,
              154,
              44,
              111,
              43,
              165,
              19,
              94,
              71,
              60,
              57,
              175,
              152,
              163,
              9,
              166,
              102,
              141,
              151,
              8,
              121,
              20,
              46,
              137,
              59,
              135,
              87,
              139,
              118,
              83,
              92,
              79,
              17,
              147,
              64,
              27,
              66,
              51,
              22,
              31,
              100,
              90,
              125,
              103,
              98,
              7,
              148,
              63,
              53,
              4,
              157,
              81,
              88,
              54,
              13,
              10,
              24,
              144,
              11,
              142,
              18,
              30,
              153,
              93,
              149,
              143,
              15,
              77,
              96,
              25,
              70,
              123,
              155,
              105,
              61,
              91,
              78,
              6,
              29,
              34,
              158,
              110,
              69,
              67,
              5,
              47,
              116,
              112,
              106,
              32,
              117
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.56",
          "10 -0.15",
          "11 0.42",
          "12 -0.15",
          "13 -0.15",
          "14 0.08",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 0.28",
          "21 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.17",
          "37 0.15",
          "38 0.15",
          "4 0.14",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "48 0.15",
          "5 0.28",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.14",
          "9 -0.15"
        }
      },
      {
        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 { 9, 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 3 acceptor",
          "3 4 7 8 hydrophobe",
          "6 15 16 17 18 19 21 rings",
          "6 23 24 25 26 27 28 rings",
          "6 6 9 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}