PC-Compounds ::= {
  {
    id {
      id cid 54751243
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        18,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36
      },
      aid2 {
        14,
        25,
        13,
        49,
        15,
        17,
        19,
        21,
        51,
        23,
        56,
        25,
        10,
        12,
        14,
        37,
        13,
        16,
        38,
        12,
        15,
        17,
        18,
        19,
        39,
        15,
        20,
        21,
        22,
        17,
        23,
        40,
        41,
        42,
        26,
        43,
        44,
        45,
        24,
        46,
        47,
        48,
        27,
        25,
        28,
        29,
        50,
        30,
        52,
        53,
        54,
        55,
        31,
        57,
        32,
        58,
        33,
        59,
        34,
        60,
        35,
        61,
        36,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 12,
        bottom 14,
        below 37,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 16,
        bottom 13,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 12,
        top 15,
        bottom 17,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 9,
        top 19,
        bottom 11,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 2,
        top 10,
        bottom 15,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 9,
        bottom 21,
        below 22,
        parity any,
        type tetrahedral
      },
      planar {
        left 16,
        ltop 10,
        lbottom 17,
        right 23,
        rtop 7,
        rbottom 27,
        parity same,
        type planar
      },
      planar {
        left 26,
        ltop 19,
        lbottom 50,
        right 29,
        rtop 57,
        rbottom 31,
        parity opposite,
        type planar
      },
      planar {
        left 27,
        ltop 23,
        lbottom 52,
        right 30,
        rtop 58,
        rbottom 32,
        parity opposite,
        type planar
      },
      planar {
        left 31,
        ltop 29,
        lbottom 59,
        right 33,
        rtop 61,
        rbottom 35,
        parity opposite,
        type planar
      },
      planar {
        left 32,
        ltop 30,
        lbottom 60,
        right 34,
        rtop 62,
        rbottom 36,
        parity opposite,
        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 {
              { 5826, 10, -4 },
              { 2676, 10, -4 },
              { -8087, 10, -4 },
              { 9463, 10, -4 },
              { -26146, 10, -4 },
              { -17792, 10, -4 },
              { 33192, 10, -4 },
              { -1911, 10, -4 },
              { -1184, 10, -4 },
              { 11835, 10, -4 },
              { -5897, 10, -4 },
              { -11287, 10, -4 },
              { 831, 10, -3 },
              { 167, 10, -3 },
              { -2482, 10, -4 },
              { 17242, 10, -4 },
              { 7254, 10, -4 },
              { -15612, 10, -4 },
              { -24732, 10, -4 },
              { 20361, 10, -4 },
              { -10537, 10, -4 },
              { 12896, 10, -4 },
              { 29258, 10, -4 },
              { -13363, 10, -4 },
              { -2812, 10, -4 },
              { -36045, 10, -4 },
              { 39052, 10, -4 },
              { -24392, 10, -4 },
              { -48372, 10, -4 },
              { 51275, 10, -4 },
              { -59675, 10, -4 },
              { 60582, 10, -4 },
              { -72057, 10, -4 },
              { 72799, 10, -4 },
              { -83806, 10, -4 },
              { 82495, 10, -4 },
              { -5516, 10, -4 },
              { 18741, 10, -4 },
              { -12688, 10, -4 },
              { -11136, 10, -4 },
              { -18303, 10, -4 },
              { -24846, 10, -4 },
              { 28271, 10, -4 },
              { 17613, 10, -4 },
              { 24494, 10, -4 },
              { 22806, 10, -4 },
              { 12888, 10, -4 },
              { 11728, 10, -4 },
              { 752, 10, -4 },
              { -34035, 10, -4 },
              { -25398, 10, -4 },
              { 36664, 10, -4 },
              { -30173, 10, -4 },
              { -31324, 10, -4 },
              { -20391, 10, -4 },
              { 26113, 10, -4 },
              { -50269, 10, -4 },
              { 54543, 10, -4 },
              { -57851, 10, -4 },
              { 57356, 10, -4 },
              { -73983, 10, -4 },
              { 76134, 10, -4 },
              { -91529, 10, -4 },
              { -88043, 10, -4 },
              { -81147, 10, -4 },
              { 7849, 10, -3 },
              { 85041, 10, -4 },
              { 91687, 10, -4 }
            },
            y {
              { -16411, 10, -4 },
              { 25884, 10, -4 },
              { 40007, 10, -4 },
              { 13879, 10, -4 },
              { 17074, 10, -4 },
              { -22144, 10, -4 },
              { 3773, 10, -4 },
              { -29579, 10, -4 },
              { 1394, 10, -4 },
              { 9978, 10, -4 },
              { 1839, 10, -3 },
              { 5924, 10, -4 },
              { 24856, 10, -4 },
              { -13635, 10, -4 },
              { 29092, 10, -4 },
              { 8906, 10, -4 },
              { 1375, 10, -3 },
              { 23665, 10, -4 },
              { 8568, 10, -4 },
              { 34224, 10, -4 },
              { -21893, 10, -4 },
              { -17825, 10, -4 },
              { 432, 10, -3 },
              { -28782, 10, -4 },
              { -2527, 10, -3 },
              { 151, 10, -4 },
              { -408, 10, -4 },
              { -38162, 10, -4 },
              { 1835, 10, -4 },
              { -5131, 10, -4 },
              { -6085, 10, -4 },
              { -9689, 10, -4 },
              { -449, 10, -3 },
              { -14415, 10, -4 },
              { -12605, 10, -4 },
              { -19146, 10, -4 },
              { 3074, 10, -4 },
              { 6856, 10, -4 },
              { -1726, 10, -4 },
              { 31925, 10, -4 },
              { 15849, 10, -4 },
              { 27492, 10, -4 },
              { 30955, 10, -4 },
              { 44393, 10, -4 },
              { 34869, 10, -4 },
              { -15618, 10, -4 },
              { -28731, 10, -4 },
              { -13476, 10, -4 },
              { 35254, 10, -4 },
              { -7213, 10, -4 },
              { -28064, 10, -4 },
              { 388, 10, -4 },
              { -3458, 10, -3 },
              { -39386, 10, -4 },
              { -48047, 10, -4 },
              { 7062, 10, -4 },
              { 9326, 10, -4 },
              { -5896, 10, -4 },
              { -13652, 10, -4 },
              { -9183, 10, -4 },
              { 3048, 10, -4 },
              { -14963, 10, -4 },
              { -6045, 10, -4 },
              { -17943, 10, -4 },
              { -19978, 10, -4 },
              { -18314, 10, -4 },
              { -29634, 10, -4 },
              { -13232, 10, -4 }
            },
            z {
              { -5776, 10, -4 },
              { 23772, 10, -4 },
              { 1323, 10, -4 },
              { -28437, 10, -4 },
              { 12681, 10, -4 },
              { 2068, 10, -3 },
              { -23173, 10, -4 },
              { -22957, 10, -4 },
              { 8753, 10, -4 },
              { 7812, 10, -4 },
              { -9848, 10, -4 },
              { -225, 10, -3 },
              { 10756, 10, -4 },
              { 7709, 10, -4 },
              { 716, 10, -4 },
              { -6299, 10, -4 },
              { -16397, 10, -4 },
              { -20387, 10, -4 },
              { 3926, 10, -4 },
              { 9932, 10, -4 },
              { 9102, 10, -4 },
              { 17141, 10, -4 },
              { -9918, 10, -4 },
              { -1955, 10, -4 },
              { -11587, 10, -4 },
              { -874, 10, -4 },
              { -279, 10, -4 },
              { -4961, 10, -4 },
              { 4094, 10, -4 },
              { -3225, 10, -4 },
              { -227, 10, -4 },
              { 6873, 10, -4 },
              { 4673, 10, -4 },
              { 3994, 10, -4 },
              { 292, 10, -4 },
              { 14321, 10, -4 },
              { 18717, 10, -4 },
              { 15651, 10, -4 },
              { -9929, 10, -4 },
              { -2604, 10, -3 },
              { -27579, 10, -4 },
              { -15913, 10, -4 },
              { 16771, 10, -4 },
              { 12977, 10, -4 },
              { -181, 10, -4 },
              { 13276, 10, -4 },
              { 18441, 10, -4 },
              { 27125, 10, -4 },
              { 25522, 10, -4 },
              { -8574, 10, -4 },
              { 19516, 10, -4 },
              { 10261, 10, -4 },
              { -1354, 10, -3 },
              { 3401, 10, -4 },
              { -7433, 10, -4 },
              { -28916, 10, -4 },
              { 11739, 10, -4 },
              { -13565, 10, -4 },
              { -7818, 10, -4 },
              { 17243, 10, -4 },
              { 12269, 10, -4 },
              { -6342, 10, -4 },
              { -384, 10, -3 },
              { 8853, 10, -4 },
              { -7349, 10, -4 },
              { 24473, 10, -4 },
              { 12509, 10, -4 },
              { 13785, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0343700B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 920383, 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 { 609, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10076449 9 18408041801778614378",
                  "10930396 42 18340186550199437850",
                  "1100329 8 18339081604878920899",
                  "11578080 2 17981611777175051156",
                  "12035758 1 18273502285843608050",
                  "12788726 201 18264509355013640572",
                  "13140716 1 18336272356959457440",
                  "14068700 675 18202563995270497169",
                  "15131766 46 15839270498873115682",
                  "15219462 58 16627418849918266617",
                  "15439362 3 16597288842736331036",
                  "15849732 13 18186518817121344846",
                  "16728300 4 18045486527134067138",
                  "16945 1 18041013816441581476",
                  "17492 54 18043272269280791509",
                  "20028762 73 17989492944053911343",
                  "20691752 17 17679282316328117177",
                  "21304304 249 18412825802403552879",
                  "23419403 2 17344608552198084970",
                  "24893992 56 17968101954437329067",
                  "3178227 256 18339657723650367715",
                  "3383291 50 18412824672928193162",
                  "4340502 62 15410898452638803709",
                  "57527295 17 17906178708198813511",
                  "57527452 28 18333453123141447050",
                  "58260988 393 15123240887912596651",
                  "9896288 288 17984424040192939008"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69391, 10, -2 },
                  { 1392, 10, -2 },
                  { 415, 10, -2 },
                  { 19, 10, -1 },
                  { 131, 10, -2 },
                  { 59, 10, -2 },
                  { -66, 10, -2 },
                  { -1084, 10, -2 },
                  { 398, 10, -2 },
                  { -36, 10, -2 },
                  { 13, 10, -2 },
                  { 83, 10, -2 },
                  { 36, 10, -2 },
                  { -65, 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 { 1488749, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3799, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              28,
              14,
              31,
              17,
              23,
              32,
              26,
              24,
              21,
              19,
              8,
              25,
              29,
              5,
              12,
              6,
              27,
              30,
              10,
              15,
              16,
              18,
              13,
              20,
              22,
              11,
              3,
              9,
              7,
              4,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.43",
          "10 0.14",
          "11 0.12",
          "12 0.06",
          "13 0.34",
          "14 0.42",
          "15 0.45",
          "16 -0.12",
          "17 0.49",
          "19 0.49",
          "2 -0.68",
          "21 -0.06",
          "23 0.08",
          "24 -0.12",
          "25 0.71",
          "26 -0.14",
          "27 -0.15",
          "28 0.14",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.29",
          "34 -0.29",
          "35 0.14",
          "36 0.14",
          "4 -0.57",
          "49 0.4",
          "5 -0.57",
          "50 0.15",
          "51 0.45",
          "52 0.15",
          "56 0.45",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.53",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "7 -0.53",
          "8 -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 { 7, 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 {
          "12",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 35 hydrophobe",
          "1 36 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 acceptor",
          "5 1 14 21 24 25 rings",
          "8 9 10 11 12 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 6,
      atom-chiral-def 4,
      atom-chiral-undef 2,
      bond-chiral 5,
      bond-chiral-def 5,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 231
    }
  }
}