PC-Compounds ::= {
  {
    id {
      id cid 5282347
    },
    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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75
      },
      element {
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        3,
        8,
        14,
        55,
        4,
        5,
        9,
        6,
        32,
        33,
        10,
        34,
        35,
        7,
        36,
        37,
        8,
        11,
        12,
        38,
        39,
        40,
        15,
        41,
        42,
        14,
        16,
        13,
        17,
        14,
        19,
        18,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        20,
        21,
        50,
        51,
        52,
        22,
        53,
        54,
        56,
        57,
        58,
        23,
        59,
        60,
        24,
        61,
        25,
        27,
        26,
        62,
        63,
        28,
        64,
        65,
        66,
        67,
        68,
        29,
        69,
        30,
        31,
        70,
        71,
        72,
        73,
        74,
        75
      },
      order {
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 4,
        bottom 5,
        below 9,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 15,
        ltop 10,
        lbottom 43,
        right 18,
        rtop 20,
        rbottom 21,
        parity same,
        type planar
      },
      planar {
        left 23,
        ltop 22,
        lbottom 61,
        right 24,
        rtop 25,
        rbottom 27,
        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,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { 1534, 10, -3 },
              { 43955, 10, -4 },
              { 2879, 10, -4 },
              { 3509, 10, -4 },
              { -8441, 10, -4 },
              { 7202, 10, -4 },
              { 18699, 10, -4 },
              { 21991, 10, -4 },
              { 63, 10, -3 },
              { -22083, 10, -4 },
              { 26103, 10, -4 },
              { 32763, 10, -4 },
              { 40139, 10, -4 },
              { 36789, 10, -4 },
              { -33038, 10, -4 },
              { 22653, 10, -4 },
              { 36369, 10, -4 },
              { -44694, 10, -4 },
              { 51637, 10, -4 },
              { -55499, 10, -4 },
              { -47942, 10, -4 },
              { -54711, 10, -4 },
              { -42383, 10, -4 },
              { -32741, 10, -4 },
              { -2076, 10, -3 },
              { -7583, 10, -4 },
              { -33578, 10, -4 },
              { 4145, 10, -4 },
              { 10302, 10, -4 },
              { 6162, 10, -4 },
              { 22186, 10, -4 },
              { -5611, 10, -4 },
              { 11462, 10, -4 },
              { -667, 10, -3 },
              { -8365, 10, -4 },
              { -1374, 10, -4 },
              { 9777, 10, -4 },
              { -7829, 10, -4 },
              { -88, 10, -3 },
              { 9535, 10, -4 },
              { -22041, 10, -4 },
              { -24413, 10, -4 },
              { -31432, 10, -4 },
              { 11869, 10, -4 },
              { 25872, 10, -4 },
              { 27346, 10, -4 },
              { 36702, 10, -4 },
              { 29164, 10, -4 },
              { 46065, 10, -4 },
              { 55135, 10, -4 },
              { 60386, 10, -4 },
              { 48911, 10, -4 },
              { -65367, 10, -4 },
              { -5494, 10, -3 },
              { 49236, 10, -4 },
              { -46918, 10, -4 },
              { -58286, 10, -4 },
              { -41771, 10, -4 },
              { -55732, 10, -4 },
              { -63407, 10, -4 },
              { -4142, 10, -3 },
              { -20877, 10, -4 },
              { -21556, 10, -4 },
              { -7683, 10, -4 },
              { -6247, 10, -4 },
              { -28161, 10, -4 },
              { -43808, 10, -4 },
              { -2908, 10, -3 },
              { 7929, 10, -4 },
              { 4347, 10, -4 },
              { -2996, 10, -4 },
              { 14085, 10, -4 },
              { 30797, 10, -4 },
              { 19918, 10, -4 },
              { 25133, 10, -4 }
            },
            y {
              { -23085, 10, -4 },
              { 13375, 10, -4 },
              { -28377, 10, -4 },
              { -31386, 10, -4 },
              { -18651, 10, -4 },
              { -18972, 10, -4 },
              { -11866, 10, -4 },
              { -14233, 10, -4 },
              { -41538, 10, -4 },
              { -24037, 10, -4 },
              { -2467, 10, -4 },
              { -7537, 10, -4 },
              { 1706, 10, -4 },
              { 427, 10, -3 },
              { -14298, 10, -4 },
              { 572, 10, -4 },
              { -1022, 10, -3 },
              { -12393, 10, -4 },
              { 8927, 10, -4 },
              { -2674, 10, -4 },
              { -20621, 10, -4 },
              { 10957, 10, -4 },
              { 18733, 10, -4 },
              { 23245, 10, -4 },
              { 31286, 10, -4 },
              { 24022, 10, -4 },
              { 20669, 10, -4 },
              { 32033, 10, -4 },
              { 3105, 10, -3 },
              { 21795, 10, -4 },
              { 39712, 10, -4 },
              { -35965, 10, -4 },
              { -38812, 10, -4 },
              { -8806, 10, -4 },
              { -16835, 10, -4 },
              { -12179, 10, -4 },
              { -22173, 10, -4 },
              { -47316, 10, -4 },
              { -39729, 10, -4 },
              { -47903, 10, -4 },
              { -2585, 10, -3 },
              { -33404, 10, -4 },
              { -8405, 10, -4 },
              { 2087, 10, -4 },
              { -7645, 10, -4 },
              { 9748, 10, -4 },
              { -886, 10, -4 },
              { -16599, 10, -4 },
              { -15279, 10, -4 },
              { 457, 10, -3 },
              { 8714, 10, -4 },
              { 1934, 10, -3 },
              { -7117, 10, -4 },
              { -1182, 10, -4 },
              { 19054, 10, -4 },
              { -14496, 10, -4 },
              { -24201, 10, -4 },
              { -29557, 10, -4 },
              { 9438, 10, -4 },
              { 16911, 10, -4 },
              { 20987, 10, -4 },
              { 41016, 10, -4 },
              { 33449, 10, -4 },
              { 14062, 10, -4 },
              { 22352, 10, -4 },
              { 28404, 10, -4 },
              { 2097, 10, -3 },
              { 10994, 10, -4 },
              { 39309, 10, -4 },
              { 27493, 10, -4 },
              { 16248, 10, -4 },
              { 14508, 10, -4 },
              { 33495, 10, -4 },
              { 46269, 10, -4 },
              { 46047, 10, -4 }
            },
            z {
              { -10673, 10, -4 },
              { 19375, 10, -4 },
              { -5762, 10, -4 },
              { 93, 10, -2 },
              { -9403, 10, -4 },
              { 17296, 10, -4 },
              { 10792, 10, -4 },
              { -2607, 10, -4 },
              { -1335, 10, -3 },
              { -5027, 10, -4 },
              { 1809, 10, -3 },
              { -8483, 10, -4 },
              { -1102, 10, -4 },
              { 12172, 10, -4 },
              { -8368, 10, -4 },
              { 32345, 10, -4 },
              { -22765, 10, -4 },
              { -1879, 10, -4 },
              { -7381, 10, -4 },
              { -6128, 10, -4 },
              { 10334, 10, -4 },
              { 857, 10, -4 },
              { -2852, 10, -4 },
              { 5401, 10, -4 },
              { 908, 10, -4 },
              { 369, 10, -3 },
              { 20215, 10, -4 },
              { -1224, 10, -4 },
              { -13159, 10, -4 },
              { -24247, 10, -4 },
              { -16364, 10, -4 },
              { 13241, 10, -4 },
              { 10949, 10, -4 },
              { -493, 10, -3 },
              { -20242, 10, -4 },
              { 1796, 10, -3 },
              { 27455, 10, -4 },
              { -9515, 10, -4 },
              { -24055, 10, -4 },
              { -12606, 10, -4 },
              { 5728, 10, -4 },
              { -10177, 10, -4 },
              { -17392, 10, -4 },
              { 33519, 10, -4 },
              { 38825, 10, -4 },
              { 3603, 10, -3 },
              { -28493, 10, -4 },
              { -27974, 10, -4 },
              { -23355, 10, -4 },
              { -16766, 10, -4 },
              { -778, 10, -4 },
              { -937, 10, -3 },
              { -4329, 10, -4 },
              { -16998, 10, -4 },
              { 13552, 10, -4 },
              { 19351, 10, -4 },
              { 982, 10, -3 },
              { 11515, 10, -4 },
              { 11633, 10, -4 },
              { -2199, 10, -4 },
              { -13464, 10, -4 },
              { 5991, 10, -4 },
              { -9826, 10, -4 },
              { -845, 10, -4 },
              { 14451, 10, -4 },
              { 25779, 10, -4 },
              { 24055, 10, -4 },
              { 22661, 10, -4 },
              { 5944, 10, -4 },
              { -33422, 10, -4 },
              { -22059, 10, -4 },
              { -26228, 10, -4 },
              { -19005, 10, -4 },
              { -24835, 10, -4 },
              { -7933, 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 "00509A2B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 723171, 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 { 45712, 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 {
                  "10498660 4 18340484457230353267",
                  "10670039 82 18411981351619383734",
                  "11513181 2 18131631205358359862",
                  "12978246 48 18338238270991690949",
                  "13122387 1 18051410661329196773",
                  "14117953 113 17616243694377739445",
                  "14840074 17 18260835873474598197",
                  "15001296 14 18262241131097504181",
                  "15210252 30 18334863805070255484",
                  "15297060 5 18202291272814468081",
                  "15975801 100 18115306666707119620",
                  "1601671 61 18408600370390880383",
                  "161222 10 18266760029039446741",
                  "17977149 70 18125455107143198870",
                  "20764821 26 18339371876233484101",
                  "21033648 29 18059846303073229995",
                  "21315764 371 18273494550533921209",
                  "22121540 332 17703496797179003536",
                  "3052486 1 18408885131291625544",
                  "338550 245 18263926707886772517",
                  "42626532 9 17972629648014053131",
                  "463206 1 18335712662834612609",
                  "469060 322 17676202468199758469",
                  "5895379 119 18268430324957145726",
                  "6287921 2 18054235319280069089",
                  "6442390 28 18272644628377504606"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62623, 10, -2 },
                  { 1008, 10, -2 },
                  { 513, 10, -2 },
                  { 227, 10, -2 },
                  { 778, 10, -2 },
                  { 98, 10, -2 },
                  { -91, 10, -2 },
                  { 173, 10, -2 },
                  { -6, 10, -1 },
                  { 94, 10, -2 },
                  { 186, 10, -2 },
                  { -218, 10, -2 },
                  { 28, 10, -2 },
                  { -84, 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 { 1276113, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3662, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              96,
              60,
              89,
              61,
              65,
              14,
              45,
              59,
              26,
              90,
              118,
              63,
              41,
              107,
              75,
              10,
              121,
              28,
              85,
              15,
              119,
              48,
              2,
              100,
              3,
              94,
              19,
              79,
              43,
              92,
              32,
              81,
              83,
              69,
              102,
              30,
              6,
              17,
              70,
              24,
              112,
              88,
              101,
              108,
              7,
              68,
              84,
              120,
              23,
              93,
              37,
              66,
              38,
              20,
              64,
              57,
              91,
              5,
              109,
              95,
              67,
              98,
              105,
              44,
              80,
              71,
              117,
              27,
              33,
              115,
              110,
              13,
              22,
              78,
              113,
              40,
              82,
              11,
              50,
              114,
              77,
              111,
              46,
              25,
              86,
              8,
              39,
              9,
              104,
              34,
              103,
              52,
              62,
              99,
              21,
              18,
              106,
              42,
              116,
              12,
              97,
              4,
              74,
              72,
              49,
              54,
              51,
              87,
              122,
              16,
              76,
              29,
              36,
              35,
              73,
              47,
              53,
              31,
              55,
              56,
              58
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.36",
          "10 0.14",
          "11 -0.14",
          "12 -0.14",
          "13 -0.14",
          "14 0.08",
          "15 -0.29",
          "16 0.14",
          "17 0.14",
          "18 -0.28",
          "19 0.14",
          "2 -0.53",
          "20 0.14",
          "21 0.14",
          "22 0.14",
          "23 -0.29",
          "24 -0.28",
          "25 0.14",
          "26 0.14",
          "27 0.14",
          "28 -0.29",
          "29 -0.28",
          "3 0.28",
          "30 0.14",
          "31 0.14",
          "43 0.15",
          "55 0.45",
          "6 0.14",
          "61 0.15",
          "69 0.15",
          "7 -0.14",
          "8 0.08"
        }
      },
      {
        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 { 98, 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 {
          "9",
          "1 1 acceptor",
          "1 2 donor",
          "1 21 hydrophobe",
          "1 27 hydrophobe",
          "3 29 30 31 hydrophobe",
          "4 18 20 22 23 hydrophobe",
          "4 24 25 26 28 hydrophobe",
          "6 1 3 4 6 7 8 rings",
          "6 7 8 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}