PC-Compounds ::= {
  {
    id {
      id cid 2317684
    },
    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
      },
      element {
        s,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        26,
        26,
        26,
        27,
        27,
        27,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        25,
        31,
        14,
        15,
        7,
        12,
        13,
        22,
        26,
        27,
        25,
        32,
        28,
        9,
        11,
        9,
        10,
        37,
        38,
        16,
        11,
        39,
        40,
        17,
        14,
        41,
        42,
        15,
        43,
        44,
        45,
        46,
        47,
        48,
        18,
        49,
        19,
        50,
        20,
        21,
        25,
        28,
        23,
        51,
        24,
        52,
        23,
        24,
        53,
        54,
        29,
        55,
        56,
        30,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        32,
        33,
        34,
        35,
        65,
        36,
        66,
        36,
        67,
        68
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        triple,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 7,
        lbottom 8,
        right 16,
        rtop 49,
        rbottom 18,
        parity opposite,
        type planar
      },
      planar {
        left 17,
        ltop 11,
        lbottom 50,
        right 19,
        rtop 25,
        rbottom 28,
        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
        },
        conformers {
          {
            x {
              { 54327, 10, -4 },
              { 16068, 10, -4 },
              { 3259, 10, -4 },
              { -78076, 10, -4 },
              { 50766, 10, -4 },
              { 21194, 10, -4 },
              { -106, 10, -4 },
              { -14045, 10, -4 },
              { -13939, 10, -4 },
              { 676, 10, -4 },
              { 8076, 10, -4 },
              { -817, 10, -4 },
              { 9521, 10, -4 },
              { 10982, 10, -4 },
              { 20872, 10, -4 },
              { -25039, 10, -4 },
              { 22415, 10, -4 },
              { -38847, 10, -4 },
              { 30539, 10, -4 },
              { -45094, 10, -4 },
              { -45352, 10, -4 },
              { -64849, 10, -4 },
              { -58176, 10, -4 },
              { -58436, 10, -4 },
              { 44759, 10, -4 },
              { -88621, 10, -4 },
              { -8127, 10, -3 },
              { 25345, 10, -4 },
              { -94921, 10, -4 },
              { -79605, 10, -4 },
              { 68351, 10, -4 },
              { 64439, 10, -4 },
              { 81844, 10, -4 },
              { 74403, 10, -4 },
              { 91504, 10, -4 },
              { 87854, 10, -4 },
              { -19079, 10, -4 },
              { -19106, 10, -4 },
              { 247, 10, -3 },
              { 247, 10, -3 },
              { -9003, 10, -4 },
              { -4338, 10, -4 },
              { 13356, 10, -4 },
              { 1926, 10, -4 },
              { 19036, 10, -4 },
              { 7796, 10, -4 },
              { 24925, 10, -4 },
              { 29098, 10, -4 },
              { -24504, 10, -4 },
              { 26971, 10, -4 },
              { -39993, 10, -4 },
              { -4047, 10, -3 },
              { -62977, 10, -4 },
              { -63523, 10, -4 },
              { -84923, 10, -4 },
              { -96359, 10, -4 },
              { -74995, 10, -4 },
              { -91619, 10, -4 },
              { -103044, 10, -4 },
              { -99063, 10, -4 },
              { -87589, 10, -4 },
              { -82227, 10, -4 },
              { -69264, 10, -4 },
              { -86045, 10, -4 },
              { 84767, 10, -4 },
              { 71662, 10, -4 },
              { 102006, 10, -4 },
              { 95507, 10, -4 }
            },
            y {
              { 23171, 10, -4 },
              { -46088, 10, -4 },
              { -21296, 10, -4 },
              { 8586, 10, -4 },
              { 113, 10, -3 },
              { 37519, 10, -4 },
              { -8079, 10, -4 },
              { 11506, 10, -4 },
              { -3542, 10, -4 },
              { 15599, 10, -4 },
              { 2577, 10, -4 },
              { -30514, 10, -4 },
              { -27689, 10, -4 },
              { -39395, 10, -4 },
              { -36687, 10, -4 },
              { -11024, 10, -4 },
              { 2555, 10, -4 },
              { -5921, 10, -4 },
              { 13355, 10, -4 },
              { -3196, 10, -4 },
              { -3933, 10, -4 },
              { 369, 10, -3 },
              { 1642, 10, -4 },
              { 902, 10, -4 },
              { 11328, 10, -4 },
              { 1246, 10, -4 },
              { 21089, 10, -4 },
              { 26681, 10, -4 },
              { -8728, 10, -4 },
              { 32664, 10, -4 },
              { 14021, 10, -4 },
              { 2512, 10, -4 },
              { 16825, 10, -4 },
              { -6492, 10, -4 },
              { 775, 10, -3 },
              { -3763, 10, -4 },
              { 15347, 10, -4 },
              { 1558, 10, -3 },
              { 21516, 10, -4 },
              { 21395, 10, -4 },
              { -36806, 10, -4 },
              { -25161, 10, -4 },
              { -20333, 10, -4 },
              { -33683, 10, -4 },
              { -33587, 10, -4 },
              { -47027, 10, -4 },
              { -42342, 10, -4 },
              { -30916, 10, -4 },
              { -21861, 10, -4 },
              { -7326, 10, -4 },
              { -4729, 10, -4 },
              { -6091, 10, -4 },
              { 3868, 10, -4 },
              { 234, 10, -3 },
              { -4007, 10, -4 },
              { 815, 10, -3 },
              { 22755, 10, -4 },
              { 20913, 10, -4 },
              { -14122, 10, -4 },
              { -3738, 10, -4 },
              { -16091, 10, -4 },
              { 42097, 10, -4 },
              { 3344, 10, -3 },
              { 31494, 10, -4 },
              { 25794, 10, -4 },
              { -15518, 10, -4 },
              { 9731, 10, -4 },
              { -10707, 10, -4 }
            },
            z {
              { 7585, 10, -4 },
              { 2482, 10, -4 },
              { -328, 10, -4 },
              { -323, 10, -4 },
              { -5327, 10, -4 },
              { 88, 10, -4 },
              { -214, 10, -4 },
              { -29, 10, -4 },
              { -212, 10, -4 },
              { 0, 10, 0 },
              { -95, 10, -4 },
              { 10276, 10, -4 },
              { -11901, 10, -4 },
              { 14048, 10, -4 },
              { -716, 10, -3 },
              { -353, 10, -4 },
              { -64, 10, -4 },
              { -344, 10, -4 },
              { 55, 10, -4 },
              { -12414, 10, -4 },
              { 11734, 10, -4 },
              { -33, 10, -3 },
              { -12407, 10, -4 },
              { 11739, 10, -4 },
              { 31, 10, -4 },
              { -7034, 10, -4 },
              { 6275, 10, -4 },
              { 73, 10, -4 },
              { 2496, 10, -4 },
              { -3382, 10, -4 },
              { 3475, 10, -4 },
              { -3434, 10, -4 },
              { 617, 10, -3 },
              { -7788, 10, -4 },
              { 1751, 10, -4 },
              { -5139, 10, -4 },
              { 8922, 10, -4 },
              { -886, 10, -3 },
              { -9035, 10, -4 },
              { 9114, 10, -4 },
              { 659, 10, -3 },
              { 1917, 10, -3 },
              { -19063, 10, -4 },
              { -17067, 10, -4 },
              { 18703, 10, -4 },
              { 21217, 10, -4 },
              { -1561, 10, -3 },
              { -2783, 10, -4 },
              { -691, 10, -4 },
              { 28, 10, -4 },
              { -21887, 10, -4 },
              { 21201, 10, -4 },
              { -21901, 10, -4 },
              { 21238, 10, -4 },
              { -15914, 10, -4 },
              { -10606, 10, -4 },
              { 15106, 10, -4 },
              { 9902, 10, -4 },
              { -2475, 10, -4 },
              { 1132, 10, -3 },
              { 5955, 10, -4 },
              { 1511, 10, -4 },
              { -6903, 10, -4 },
              { -12162, 10, -4 },
              { 11543, 10, -4 },
              { -13178, 10, -4 },
              { 3733, 10, -4 },
              { -8499, 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 "00235D7400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1206887, 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 { 50821, 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 {
                  "10050765 1 18123189000915120181",
                  "11135926 11 18409160009562696887",
                  "11578080 2 17460580442838337087",
                  "12522641 33 18408604751711397718",
                  "12838862 33 18340190969768114384",
                  "13811026 1 18413394245599391118",
                  "14117953 113 18410580595934574692",
                  "14150023 79 18334292063488246787",
                  "14725015 67 18267022761844766974",
                  "14937079 2 18337110180779108796",
                  "15289351 153 18271804579792428296",
                  "15347591 1 18048600609681604421",
                  "15439362 3 18411699846715571495",
                  "15849732 13 17894911858700004460",
                  "15890870 6 18408608055232468406",
                  "15927050 60 17765163770116469240",
                  "16087824 20 18410576185093221740",
                  "16628084 112 18262226709177449382",
                  "16664035 1 18413670227709101976",
                  "20554085 129 18131338735523762706",
                  "21403212 168 18412262839939932026",
                  "22311459 1 18410855460133715948",
                  "23559900 14 18197774604408893096",
                  "23569917 315 18269559505840279326",
                  "24893992 56 18410011083081214179",
                  "3178227 256 18335428992759829136",
                  "335352 9 18411421743498697948",
                  "3383291 50 18337955692567581994",
                  "3411729 13 18409165481092893499",
                  "3633792 109 18273217491484691072",
                  "4073 2 18333455353105277547",
                  "5385378 56 18334010562572602339",
                  "6371380 46 18340486768128721048",
                  "6691757 9 16056887970198549823",
                  "99344 41 18342457062552680334"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 71892, 10, -2 },
                  { 2923, 10, -2 },
                  { 407, 10, -2 },
                  { 102, 10, -2 },
                  { 1383, 10, -2 },
                  { 332, 10, -2 },
                  { 4, 10, -2 },
                  { -1689, 10, -2 },
                  { -111, 10, -2 },
                  { -176, 10, -2 },
                  { 63, 10, -2 },
                  { 53, 10, -2 },
                  { 42, 10, -2 },
                  { 9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1546648, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3992, 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 "2010.05.05"
            },
            value ivec {
              1,
              5,
              3,
              2,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.08",
          "10 0.14",
          "11 -0.14",
          "12 0.37",
          "13 0.37",
          "14 0.28",
          "15 0.28",
          "16 -0.18",
          "17 -0.15",
          "18 0.03",
          "19 0.11",
          "2 -0.56",
          "20 -0.15",
          "21 -0.15",
          "22 0.1",
          "23 -0.15",
          "24 -0.15",
          "25 0.33",
          "26 0.37",
          "27 0.37",
          "28 0.49",
          "3 -0.84",
          "31 0.04",
          "32 0.23",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "4 -0.84",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.56",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 0.1",
          "8 0.14",
          "9 -0.14"
        }
      },
      {
        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 { 86, 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 {
          "10",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 cation",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 1 5 25 31 32 rings",
          "5 7 8 9 10 11 rings",
          "6 18 20 21 22 23 24 rings",
          "6 2 3 12 13 14 15 rings",
          "6 31 32 33 34 35 36 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}