PC-Compounds ::= {
  {
    id {
      id cid 2723613
    },
    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,
        76,
        77,
        78,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86
      },
      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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        23,
        28,
        28,
        4,
        7,
        8,
        15,
        5,
        10,
        37,
        6,
        13,
        38,
        9,
        11,
        39,
        12,
        14,
        40,
        11,
        41,
        42,
        16,
        17,
        19,
        12,
        43,
        44,
        45,
        46,
        47,
        48,
        18,
        49,
        50,
        22,
        24,
        51,
        52,
        53,
        54,
        18,
        20,
        21,
        55,
        56,
        57,
        58,
        59,
        60,
        23,
        61,
        62,
        23,
        63,
        64,
        25,
        65,
        66,
        67,
        68,
        69,
        70,
        26,
        71,
        72,
        27,
        73,
        74,
        29,
        30,
        75,
        31,
        76,
        77,
        78,
        79,
        80,
        81,
        32,
        33,
        34,
        82,
        35,
        83,
        36,
        84,
        36,
        85,
        86
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 7,
        bottom 8,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 10,
        bottom 5,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 13,
        below 38,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 11,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 14,
        bottom 12,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 17,
        bottom 16,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 7,
        top 22,
        bottom 24,
        below 51,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 1,
        top 21,
        bottom 20,
        below 67,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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,
          76,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86
        },
        conformers {
          {
            x {
              { 56785, 10, -4 },
              { 62002, 10, -4 },
              { -30535, 10, -4 },
              { -21702, 10, -4 },
              { -7397, 10, -4 },
              { -774, 10, -4 },
              { -43887, 10, -4 },
              { -24337, 10, -4 },
              { 13913, 10, -4 },
              { -30169, 10, -4 },
              { -9793, 10, -4 },
              { -44625, 10, -4 },
              { 893, 10, -4 },
              { -56375, 10, -4 },
              { -32037, 10, -4 },
              { 2163, 10, -3 },
              { 21231, 10, -4 },
              { 15633, 10, -4 },
              { 13795, 10, -4 },
              { 36631, 10, -4 },
              { 36296, 10, -4 },
              { -68946, 10, -4 },
              { 4295, 10, -3 },
              { -56991, 10, -4 },
              { -8209, 10, -3 },
              { -94564, 10, -4 },
              { -108106, 10, -4 },
              { 65227, 10, -4 },
              { -119911, 10, -4 },
              { -109827, 10, -4 },
              { 79295, 10, -4 },
              { 89597, 10, -4 },
              { 82212, 10, -4 },
              { 102814, 10, -4 },
              { 9543, 10, -3 },
              { 10573, 10, -3 },
              { -2088, 10, -3 },
              { -7641, 10, -4 },
              { 105, 10, -4 },
              { -42947, 10, -4 },
              { -246, 10, -2 },
              { -29696, 10, -4 },
              { -27538, 10, -4 },
              { -28937, 10, -4 },
              { -5634, 10, -4 },
              { -9915, 10, -4 },
              { -48986, 10, -4 },
              { -50406, 10, -4 },
              { -1036, 10, -4 },
              { -2204, 10, -4 },
              { -56314, 10, -4 },
              { -37504, 10, -4 },
              { -37383, 10, -4 },
              { -224, 10, -2 },
              { 16937, 10, -4 },
              { 19654, 10, -4 },
              { 2166, 10, -3 },
              { 977, 10, -3 },
              { 23839, 10, -4 },
              { 7809, 10, -4 },
              { 39043, 10, -4 },
              { 41307, 10, -4 },
              { 3839, 10, -3 },
              { 40766, 10, -4 },
              { -6887, 10, -3 },
              { -69162, 10, -4 },
              { 41617, 10, -4 },
              { -48553, 10, -4 },
              { -65717, 10, -4 },
              { -57512, 10, -4 },
              { -82192, 10, -4 },
              { -82747, 10, -4 },
              { -93736, 10, -4 },
              { -94517, 10, -4 },
              { -108148, 10, -4 },
              { -118918, 10, -4 },
              { -12937, 10, -3 },
              { -120492, 10, -4 },
              { -102583, 10, -4 },
              { -108697, 10, -4 },
              { -119781, 10, -4 },
              { 87536, 10, -4 },
              { 74512, 10, -4 },
              { 110836, 10, -4 },
              { 97709, 10, -4 },
              { 116021, 10, -4 }
            },
            y {
              { 4745, 10, -4 },
              { -13105, 10, -4 },
              { 2119, 10, -4 },
              { -10252, 10, -4 },
              { -868, 10, -3 },
              { 3762, 10, -4 },
              { -311, 10, -3 },
              { 13886, 10, -4 },
              { 6048, 10, -4 },
              { -21876, 10, -4 },
              { 164, 10, -2 },
              { -17709, 10, -4 },
              { -2127, 10, -3 },
              { 4939, 10, -4 },
              { 5788, 10, -4 },
              { -7209, 10, -4 },
              { 15765, 10, -4 },
              { -19204, 10, -4 },
              { 12165, 10, -4 },
              { -6391, 10, -4 },
              { 16844, 10, -4 },
              { -3897, 10, -4 },
              { 3133, 10, -4 },
              { 17474, 10, -4 },
              { 3581, 10, -4 },
              { -5063, 10, -4 },
              { 1658, 10, -4 },
              { -4081, 10, -4 },
              { -7858, 10, -4 },
              { 13955, 10, -4 },
              { -1335, 10, -4 },
              { -9256, 10, -4 },
              { 9161, 10, -4 },
              { -668, 10, -3 },
              { 11736, 10, -4 },
              { 3815, 10, -4 },
              { -11656, 10, -4 },
              { -7367, 10, -4 },
              { 1345, 10, -4 },
              { -3689, 10, -4 },
              { 12046, 10, -4 },
              { 23207, 10, -4 },
              { -31305, 10, -4 },
              { -23295, 10, -4 },
              { 24223, 10, -4 },
              { 20529, 10, -4 },
              { -2432, 10, -3 },
              { -18773, 10, -4 },
              { -24876, 10, -4 },
              { -29273, 10, -4 },
              { 8217, 10, -4 },
              { -1816, 10, -4 },
              { 15278, 10, -4 },
              { 7085, 10, -4 },
              { 2583, 10, -3 },
              { 12464, 10, -4 },
              { -2825, 10, -3 },
              { 22346, 10, -4 },
              { 12886, 10, -4 },
              { 6188, 10, -4 },
              { -3137, 10, -4 },
              { -16273, 10, -4 },
              { 2177, 10, -3 },
              { 23332, 10, -4 },
              { -1227, 10, -3 },
              { -8166, 10, -4 },
              { -843, 10, -4 },
              { 24141, 10, -4 },
              { 23625, 10, -4 },
              { 14867, 10, -4 },
              { 756, 10, -3 },
              { 12073, 10, -4 },
              { -13997, 10, -4 },
              { -8677, 10, -4 },
              { 4983, 10, -4 },
              { -16619, 10, -4 },
              { -2919, 10, -4 },
              { -11371, 10, -4 },
              { 21777, 10, -4 },
              { 11384, 10, -4 },
              { 18337, 10, -4 },
              { -1748, 10, -3 },
              { 15576, 10, -4 },
              { -12846, 10, -4 },
              { 19907, 10, -4 },
              { 5821, 10, -4 }
            },
            z {
              { 1219, 10, -4 },
              { 14787, 10, -4 },
              { -2199, 10, -4 },
              { 375, 10, -4 },
              { -4876, 10, -4 },
              { 1727, 10, -4 },
              { 3635, 10, -4 },
              { 5468, 10, -4 },
              { -3671, 10, -4 },
              { -472, 10, -3 },
              { 1125, 10, -4 },
              { -1427, 10, -4 },
              { -193, 10, -3 },
              { 337, 10, -4 },
              { -17173, 10, -4 },
              { -428, 10, -3 },
              { 6064, 10, -4 },
              { -3341, 10, -4 },
              { -17888, 10, -4 },
              { -5935, 10, -4 },
              { 3741, 10, -4 },
              { 1895, 10, -4 },
              { 4178, 10, -4 },
              { 9133, 10, -4 },
              { -561, 10, -4 },
              { 1704, 10, -4 },
              { -1258, 10, -4 },
              { 7217, 10, -4 },
              { 703, 10, -4 },
              { 7708, 10, -4 },
              { 3346, 10, -4 },
              { 8418, 10, -4 },
              { -5366, 10, -4 },
              { 478, 10, -3 },
              { -9004, 10, -4 },
              { -3931, 10, -4 },
              { 11289, 10, -4 },
              { -15752, 10, -4 },
              { 12447, 10, -4 },
              { 14591, 10, -4 },
              { 16279, 10, -4 },
              { 3614, 10, -4 },
              { 182, 10, -4 },
              { -15517, 10, -4 },
              { 7574, 10, -4 },
              { -9006, 10, -4 },
              { 6141, 10, -4 },
              { -10664, 10, -4 },
              { 825, 10, -3 },
              { -876, 10, -3 },
              { -10106, 10, -4 },
              { -22838, 10, -4 },
              { -18369, 10, -4 },
              { -22171, 10, -4 },
              { 5354, 10, -4 },
              { 16423, 10, -4 },
              { -3624, 10, -4 },
              { -17879, 10, -4 },
              { -22195, 10, -4 },
              { -24837, 10, -4 },
              { -16134, 10, -4 },
              { -4966, 10, -4 },
              { -5834, 10, -4 },
              { 11376, 10, -4 },
              { -5138, 10, -4 },
              { 12007, 10, -4 },
              { 14337, 10, -4 },
              { 7649, 10, -4 },
              { 6759, 10, -4 },
              { 19757, 10, -4 },
              { -10776, 10, -4 },
              { 6275, 10, -4 },
              { -4623, 10, -4 },
              { 12073, 10, -4 },
              { -11714, 10, -4 },
              { -579, 10, -3 },
              { -1755, 10, -4 },
              { 11061, 10, -4 },
              { 5252, 10, -4 },
              { 18295, 10, -4 },
              { 6369, 10, -4 },
              { 15216, 10, -4 },
              { -9555, 10, -4 },
              { 8728, 10, -4 },
              { -15788, 10, -4 },
              { -6765, 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 "00298F1D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1109766, 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 { 45769, 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 {
                  "10 15 18334295366059101658",
                  "10076449 9 12757147982901965719",
                  "10165383 225 18412262835550103631",
                  "10299344 5 18334011701777763002",
                  "10580692 12 18343584023084251970",
                  "10883706 142 16415479355201848713",
                  "11409948 35 17346043260792061414",
                  "12013929 2 18409730659743555186",
                  "12144603 126 18260829297657589314",
                  "12522641 33 17346884446572956310",
                  "12664476 115 18413387636035112713",
                  "12741549 16 15574714698978288911",
                  "14251764 18 18408321099581452062",
                  "14251764 46 18410292510190577741",
                  "15061470 23 17676485039247905789",
                  "15064986 266 18190462847362168131",
                  "15247644 1 14851607670063024833",
                  "15347591 1 18121220045581479651",
                  "15461852 350 17346594213883180383",
                  "15840311 113 17749112236017126268",
                  "15890870 6 18412545409637723331",
                  "16067689 302 18341895139466435526",
                  "16087824 20 18413108342748775065",
                  "16728433 110 17022904570519108141",
                  "21781055 127 17560540446892370696",
                  "232437 2 18408885144371719281",
                  "23559900 14 18199176468939219432",
                  "24771293 8 18200882785898732457",
                  "24893992 56 18130503124198642659",
                  "3092352 35 18408040690004947258",
                  "335352 9 18341893012823711748",
                  "5381727 24 17418091044818275031",
                  "6691757 9 18060426832850260347",
                  "67123 10 18040434390903643032",
                  "9663363 56 15574713604151835524"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 72912, 10, -2 },
                  { 402, 10, -1 },
                  { 183, 10, -2 },
                  { 102, 10, -2 },
                  { 1688, 10, -2 },
                  { 29, 10, -2 },
                  { -2, 10, -1 },
                  { -259, 10, -2 },
                  { 533, 10, -2 },
                  { 59, 10, -2 },
                  { 4, 10, -2 },
                  { -62, 10, -2 },
                  { -16, 10, -2 },
                  { -148, 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 { 1535201, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4092, 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,
              49,
              51,
              11,
              56,
              65,
              10,
              63,
              21,
              48,
              12,
              37,
              44,
              58,
              3,
              19,
              15,
              13,
              7,
              33,
              30,
              61,
              45,
              5,
              66,
              46,
              50,
              8,
              43,
              59,
              53,
              40,
              20,
              39,
              54,
              35,
              62,
              47,
              60,
              26,
              31,
              17,
              57,
              18,
              32,
              22,
              24,
              52,
              36,
              28,
              55,
              4,
              16,
              14,
              25,
              2,
              29,
              64,
              9,
              23,
              42,
              34,
              38,
              6,
              27,
              41
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.43",
          "13 0.14",
          "16 -0.28",
          "18 -0.29",
          "2 -0.57",
          "20 0.14",
          "23 0.28",
          "28 0.63",
          "31 0.09",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "57 0.15",
          "82 0.15",
          "83 0.15",
          "84 0.15",
          "85 0.15",
          "86 0.15",
          "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 { 1, 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 2 acceptor",
          "1 24 hydrophobe",
          "3 27 29 30 hydrophobe",
          "5 14 22 25 26 27 hydrophobe",
          "5 3 4 7 10 12 rings",
          "6 3 4 5 6 8 11 rings",
          "6 31 32 33 34 35 36 rings",
          "6 5 6 9 13 16 18 rings",
          "6 9 16 17 20 21 23 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}