PC-Compounds ::= {
  {
    id {
      id cid 161309
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        37,
        37,
        37,
        38,
        39,
        40,
        40,
        41,
        41,
        42
      },
      aid2 {
        12,
        15,
        12,
        54,
        18,
        19,
        26,
        12,
        13,
        19,
        11,
        16,
        18,
        15,
        26,
        53,
        28,
        29,
        37,
        38,
        39,
        81,
        12,
        14,
        43,
        18,
        20,
        44,
        17,
        45,
        46,
        19,
        21,
        17,
        47,
        48,
        49,
        50,
        22,
        23,
        51,
        24,
        25,
        52,
        30,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        27,
        29,
        32,
        66,
        31,
        33,
        67,
        68,
        69,
        70,
        71,
        72,
        32,
        34,
        73,
        35,
        74,
        75,
        36,
        40,
        36,
        39,
        38,
        76,
        77,
        78,
        41,
        79,
        42,
        80,
        42,
        82,
        83
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 7,
        top 14,
        bottom 12,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 6,
        bottom 2,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 6,
        top 18,
        bottom 20,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 8,
        bottom 19,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 13,
        top 23,
        bottom 22,
        below 51,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 26,
        top 29,
        bottom 32,
        below 66,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 9,
        top 31,
        bottom 33,
        below 67,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -2775, 10, -3 },
              { -29037, 10, -4 },
              { -58792, 10, -4 },
              { -16197, 10, -4 },
              { 7921, 10, -4 },
              { -32922, 10, -4 },
              { -56634, 10, -4 },
              { -5009, 10, -4 },
              { 30514, 10, -4 },
              { 8706, 10, -3 },
              { -49761, 10, -4 },
              { -3486, 10, -3 },
              { -41536, 10, -4 },
              { -54539, 10, -4 },
              { -17212, 10, -4 },
              { -67346, 10, -4 },
              { -68739, 10, -4 },
              { -52898, 10, -4 },
              { -21726, 10, -4 },
              { -47824, 10, -4 },
              { -15585, 10, -4 },
              { -56977, 10, -4 },
              { -55281, 10, -4 },
              { -28718, 10, -4 },
              { -1069, 10, -3 },
              { 6596, 10, -4 },
              { 1792, 10, -3 },
              { 4218, 10, -3 },
              { 17966, 10, -4 },
              { -64197, 10, -4 },
              { 41591, 10, -4 },
              { 305, 10, -2 },
              { 55496, 10, -4 },
              { 53776, 10, -4 },
              { 67271, 10, -4 },
              { 65539, 10, -4 },
              { 29523, 10, -4 },
              { 77905, 10, -4 },
              { 80708, 10, -4 },
              { 54973, 10, -4 },
              { 79273, 10, -4 },
              { 67517, 10, -4 },
              { -53722, 10, -4 },
              { -35052, 10, -4 },
              { -54305, 10, -4 },
              { -48664, 10, -4 },
              { -76488, 10, -4 },
              { -6416, 10, -3 },
              { -72624, 10, -4 },
              { -75497, 10, -4 },
              { -39907, 10, -4 },
              { -8161, 10, -4 },
              { -4964, 10, -4 },
              { -32295, 10, -4 },
              { -6483, 10, -3 },
              { -51082, 10, -4 },
              { -49446, 10, -4 },
              { -57026, 10, -4 },
              { -65104, 10, -4 },
              { -36859, 10, -4 },
              { -2751, 10, -3 },
              { -31814, 10, -4 },
              { -17646, 10, -4 },
              { -9736, 10, -4 },
              { -841, 10, -4 },
              { 16872, 10, -4 },
              { 41994, 10, -4 },
              { 9425, 10, -4 },
              { 16388, 10, -4 },
              { -57096, 10, -4 },
              { -71436, 10, -4 },
              { -69693, 10, -4 },
              { 30396, 10, -4 },
              { 55028, 10, -4 },
              { 56893, 10, -4 },
              { 2067, 10, -3 },
              { 28844, 10, -4 },
              { 38049, 10, -4 },
              { 86384, 10, -4 },
              { 46209, 10, -4 },
              { 97014, 10, -4 },
              { 88924, 10, -4 },
              { 68163, 10, -4 }
            },
            y {
              { -3999, 10, -4 },
              { 18066, 10, -4 },
              { 19865, 10, -4 },
              { -13023, 10, -4 },
              { -13775, 10, -4 },
              { -128, 10, -4 },
              { 12935, 10, -4 },
              { -2498, 10, -4 },
              { 23827, 10, -4 },
              { 4447, 10, -4 },
              { 5036, 10, -4 },
              { 5062, 10, -4 },
              { 3692, 10, -4 },
              { 11001, 10, -4 },
              { -9865, 10, -4 },
              { 20879, 10, -4 },
              { 15532, 10, -4 },
              { 13259, 10, -4 },
              { -8273, 10, -4 },
              { -8632, 10, -4 },
              { -24441, 10, -4 },
              { -15791, 10, -4 },
              { -4548, 10, -4 },
              { -32074, 10, -4 },
              { -25711, 10, -4 },
              { -5083, 10, -4 },
              { 3889, 10, -4 },
              { 15746, 10, -4 },
              { 16355, 10, -4 },
              { -27866, 10, -4 },
              { 937, 10, -4 },
              { -4136, 10, -4 },
              { 23044, 10, -4 },
              { -7303, 10, -4 },
              { 14173, 10, -4 },
              { 182, 10, -4 },
              { 36628, 10, -4 },
              { -5819, 10, -4 },
              { 16618, 10, -4 },
              { -21243, 10, -4 },
              { -19696, 10, -4 },
              { -27268, 10, -4 },
              { -5151, 10, -4 },
              { 8897, 10, -4 },
              { 373, 10, -3 },
              { 19707, 10, -4 },
              { 19898, 10, -4 },
              { 31358, 10, -4 },
              { 23017, 10, -4 },
              { 6894, 10, -4 },
              { -15607, 10, -4 },
              { -29356, 10, -4 },
              { 4765, 10, -4 },
              { 22661, 10, -4 },
              { -9202, 10, -4 },
              { -19439, 10, -4 },
              { 2505, 10, -4 },
              { -13343, 10, -4 },
              { -188, 10, -4 },
              { -2782, 10, -3 },
              { -42507, 10, -4 },
              { -32285, 10, -4 },
              { -21058, 10, -4 },
              { -36264, 10, -4 },
              { -21142, 10, -4 },
              { 6771, 10, -4 },
              { 15192, 10, -4 },
              { 22609, 10, -4 },
              { 13714, 10, -4 },
              { -34922, 10, -4 },
              { -24945, 10, -4 },
              { -3311, 10, -3 },
              { -14258, 10, -4 },
              { 25982, 10, -4 },
              { 32137, 10, -4 },
              { 42183, 10, -4 },
              { 3529, 10, -3 },
              { 43113, 10, -4 },
              { 2581, 10, -3 },
              { -27623, 10, -4 },
              { 3239, 10, -4 },
              { -24449, 10, -4 },
              { -38118, 10, -4 }
            },
            z {
              { -17269, 10, -4 },
              { -9335, 10, -4 },
              { 20273, 10, -4 },
              { 14735, 10, -4 },
              { 4538, 10, -4 },
              { 446, 10, -3 },
              { -1607, 10, -4 },
              { -11212, 10, -4 },
              { -819, 10, -4 },
              { 434, 10, -3 },
              { -11731, 10, -4 },
              { -8818, 10, -4 },
              { 15671, 10, -4 },
              { -24978, 10, -4 },
              { -9442, 10, -4 },
              { -7371, 10, -4 },
              { -21568, 10, -4 },
              { 11697, 10, -4 },
              { 4939, 10, -4 },
              { 22177, 10, -4 },
              { -13341, 10, -4 },
              { 12083, 10, -4 },
              { 34895, 10, -4 },
              { -11505, 10, -4 },
              { -27783, 10, -4 },
              { -4037, 10, -4 },
              { -8017, 10, -4 },
              { 3727, 10, -4 },
              { 865, 10, -4 },
              { 17891, 10, -4 },
              { -1092, 10, -4 },
              { -6751, 10, -4 },
              { -414, 10, -4 },
              { 551, 10, -4 },
              { 1527, 10, -4 },
              { 1788, 10, -4 },
              { 6268, 10, -4 },
              { 3503, 10, -4 },
              { 3127, 10, -4 },
              { 1117, 10, -4 },
              { 4077, 10, -4 },
              { 2842, 10, -4 },
              { -11424, 10, -4 },
              { 22826, 10, -4 },
              { -33149, 10, -4 },
              { -28046, 10, -4 },
              { -1448, 10, -4 },
              { -7284, 10, -4 },
              { -28526, 10, -4 },
              { -21681, 10, -4 },
              { 25184, 10, -4 },
              { -6934, 10, -4 },
              { -18307, 10, -4 },
              { -17222, 10, -4 },
              { 8288, 10, -4 },
              { 3644, 10, -4 },
              { 40909, 10, -4 },
              { 41201, 10, -4 },
              { 32834, 10, -4 },
              { -17464, 10, -4 },
              { -14638, 10, -4 },
              { -1015, 10, -4 },
              { -34848, 10, -4 },
              { -30576, 10, -4 },
              { -29168, 10, -4 },
              { -18558, 10, -4 },
              { 14729, 10, -4 },
              { -2063, 10, -4 },
              { 11423, 10, -4 },
              { 22318, 10, -4 },
              { 25558, 10, -4 },
              { 10004, 10, -4 },
              { -1072, 10, -3 },
              { -10981, 10, -4 },
              { 5539, 10, -4 },
              { 2959, 10, -4 },
              { 17123, 10, -4 },
              { 4058, 10, -4 },
              { 3488, 10, -4 },
              { 339, 10, -4 },
              { 561, 10, -3 },
              { 542, 10, -3 },
              { 3268, 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 "0002761D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 117269, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 101973, 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 {
                  "10319926 262 17240490208263699977",
                  "12107183 9 18272652338123239392",
                  "12128747 34 17749670662799986211",
                  "13692115 27 14492467727493921971",
                  "13782708 43 17821739359196752746",
                  "13811026 1 18333167267054949017",
                  "14117953 113 18059572444075816406",
                  "14856354 85 16081091472141569063",
                  "14904525 67 17022899094953102532",
                  "15021287 119 18334296508636349773",
                  "15183329 4 17561361781893546744",
                  "15352257 5 16877943819842639634",
                  "15361156 5 18187081802062395396",
                  "15448158 71 17272592533681232649",
                  "15461852 350 15841545293124421444",
                  "1577012 14 17489591147405157776",
                  "16112460 7 18273216387472237528",
                  "19302320 297 18200893798169019721",
                  "20511986 3 17988069098191979042",
                  "20721686 56 18408601444264852453",
                  "21033648 144 18335699400323288269",
                  "249057 25 17418370320123247013",
                  "249057 3 18272362079869772140",
                  "25269216 80 15792314642990346898",
                  "2838139 119 18060701693223842377",
                  "335507 130 11963385220605989136",
                  "394071 54 18201442424807038470",
                  "397830 11 18040722501826365554",
                  "4073 2 18188486995418955938",
                  "4144715 1 17604721108649908960",
                  "4169191 19 18131634478318221190",
                  "4918590 53 18409450293369534243",
                  "5028188 123 15791741784768945398",
                  "5104073 3 18130784624924246362",
                  "57527293 21 17751953378610934493",
                  "58083652 198 18341043048235392984",
                  "6009941 240 17676205753950083240",
                  "6086070 43 17274532248190971968",
                  "6371009 1 17846780680558299000",
                  "6691757 9 17275102846801185351",
                  "999808 66 18113623369664069080"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 81009, 10, -2 },
                  { 2496, 10, -2 },
                  { 328, 10, -2 },
                  { 217, 10, -2 },
                  { 282, 10, -1 },
                  { 27, 10, -2 },
                  { -41, 10, -2 },
                  { -281, 10, -2 },
                  { -587, 10, -2 },
                  { 62, 10, -2 },
                  { 24, 10, -2 },
                  { -65, 10, -1 },
                  { 62, 10, -2 },
                  { 173, 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 { 1788185, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4348, 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,
              10,
              3,
              7,
              4,
              2,
              6,
              9,
              5,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.56",
          "10 0.03",
          "11 0.3",
          "12 0.86",
          "13 0.36",
          "15 0.64",
          "16 0.3",
          "18 0.57",
          "19 0.57",
          "2 -0.68",
          "26 0.57",
          "27 0.2",
          "28 0.41",
          "29 0.27",
          "3 -0.57",
          "31 -0.17",
          "32 -0.29",
          "33 0.18",
          "34 0.03",
          "35 -0.18",
          "37 0.27",
          "38 -0.15",
          "39 -0.3",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "5 -0.57",
          "53 0.37",
          "54 0.4",
          "6 -0.66",
          "7 -0.66",
          "73 0.15",
          "79 0.15",
          "8 -0.73",
          "80 0.15",
          "81 0.27",
          "82 0.15",
          "83 0.15",
          "9 -0.81"
        }
      },
      {
        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 { 8, 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 {
          "20",
          "1 1 acceptor",
          "1 10 cation",
          "1 10 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 23 hydrophobe",
          "1 3 acceptor",
          "1 30 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 donor",
          "1 9 cation",
          "3 21 24 25 hydrophobe",
          "5 1 6 12 15 19 rings",
          "5 10 35 36 38 39 rings",
          "5 7 11 14 16 17 rings",
          "6 28 31 33 34 35 36 rings",
          "6 34 36 38 40 41 42 rings",
          "6 6 7 11 12 13 18 rings",
          "6 9 27 28 29 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}