PC-Compounds ::= {
  {
    id {
      id cid 44201718
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        39,
        40,
        40,
        41,
        41,
        42
      },
      aid2 {
        38,
        15,
        21,
        16,
        20,
        21,
        31,
        78,
        16,
        17,
        58,
        20,
        24,
        25,
        11,
        12,
        16,
        43,
        13,
        14,
        21,
        44,
        18,
        45,
        46,
        20,
        47,
        48,
        19,
        49,
        50,
        22,
        51,
        52,
        17,
        23,
        53,
        54,
        55,
        19,
        56,
        57,
        27,
        28,
        29,
        30,
        26,
        59,
        60,
        31,
        61,
        62,
        36,
        37,
        32,
        63,
        33,
        64,
        34,
        65,
        35,
        66,
        67,
        68,
        38,
        69,
        38,
        70,
        39,
        71,
        39,
        72,
        40,
        73,
        41,
        74,
        75,
        42,
        76,
        42,
        77,
        79
      },
      order {
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 11,
        top 16,
        bottom 12,
        below 43,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 13,
        top 14,
        bottom 21,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 17,
        bottom 23,
        below 53,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 18,
        ltop 11,
        lbottom 56,
        right 19,
        rtop 13,
        rbottom 57,
        parity same,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79
        },
        conformers {
          {
            x {
              { -85751, 10, -4 },
              { -26805, 10, -4 },
              { 5563, 10, -4 },
              { 44103, 10, -4 },
              { -15654, 10, -4 },
              { 53991, 10, -4 },
              { -3555, 10, -4 },
              { 55275, 10, -4 },
              { 18562, 10, -4 },
              { -23153, 10, -4 },
              { 15829, 10, -4 },
              { 30571, 10, -4 },
              { -9455, 10, -4 },
              { -30601, 10, -4 },
              { -25181, 10, -4 },
              { 6344, 10, -4 },
              { -16352, 10, -4 },
              { 7436, 10, -4 },
              { -3326, 10, -4 },
              { 43798, 10, -4 },
              { -2136, 10, -3 },
              { -45319, 10, -4 },
              { -38856, 10, -4 },
              { 68707, 10, -4 },
              { 54664, 10, -4 },
              { 73176, 10, -4 },
              { -50346, 10, -4 },
              { -5395, 10, -3 },
              { -41075, 10, -4 },
              { -49234, 10, -4 },
              { 54958, 10, -4 },
              { -64004, 10, -4 },
              { -67609, 10, -4 },
              { -53672, 10, -4 },
              { -61831, 10, -4 },
              { 79903, 10, -4 },
              { 70602, 10, -4 },
              { -72635, 10, -4 },
              { -6405, 10, -3 },
              { 84057, 10, -4 },
              { 74754, 10, -4 },
              { 81482, 10, -4 },
              { 20753, 10, -4 },
              { -2909, 10, -3 },
              { 25269, 10, -4 },
              { 11188, 10, -4 },
              { 29638, 10, -4 },
              { 30582, 10, -4 },
              { -1059, 10, -3 },
              { -2717, 10, -4 },
              { -29333, 10, -4 },
              { -26503, 10, -4 },
              { -20476, 10, -4 },
              { -14408, 10, -4 },
              { -21221, 10, -4 },
              { 10565, 10, -4 },
              { -8142, 10, -4 },
              { -1823, 10, -4 },
              { 75745, 10, -4 },
              { 68721, 10, -4 },
              { 45779, 10, -4 },
              { 63045, 10, -4 },
              { -43754, 10, -4 },
              { -50155, 10, -4 },
              { -33065, 10, -4 },
              { -47755, 10, -4 },
              { 46721, 10, -4 },
              { 64333, 10, -4 },
              { -6792, 10, -3 },
              { -74331, 10, -4 },
              { -554, 10, -2 },
              { -69907, 10, -4 },
              { 82084, 10, -4 },
              { 65418, 10, -4 },
              { -73858, 10, -4 },
              { 89316, 10, -4 },
              { 72761, 10, -4 },
              { 54301, 10, -4 },
              { 84722, 10, -4 }
            },
            y {
              { -17859, 10, -4 },
              { 2107, 10, -4 },
              { 21644, 10, -4 },
              { 1824, 10, -4 },
              { -4347, 10, -4 },
              { 38745, 10, -4 },
              { 15782, 10, -4 },
              { 10816, 10, -4 },
              { 7434, 10, -4 },
              { -20996, 10, -4 },
              { -7707, 10, -4 },
              { 11384, 10, -4 },
              { -27151, 10, -4 },
              { -29299, 10, -4 },
              { 16173, 10, -4 },
              { 15776, 10, -4 },
              { 22532, 10, -4 },
              { -13331, 10, -4 },
              { -21288, 10, -4 },
              { 7517, 10, -4 },
              { -6922, 10, -4 },
              { -26247, 10, -4 },
              { 22656, 10, -4 },
              { 7772, 10, -4 },
              { 17562, 10, -4 },
              { -5944, 10, -4 },
              { -16145, 10, -4 },
              { -33517, 10, -4 },
              { 33679, 10, -4 },
              { 17607, 10, -4 },
              { 32656, 10, -4 },
              { -13316, 10, -4 },
              { -30689, 10, -4 },
              { 39655, 10, -4 },
              { 23582, 10, -4 },
              { -7713, 10, -4 },
              { -16914, 10, -4 },
              { -20588, 10, -4 },
              { 34606, 10, -4 },
              { -20456, 10, -4 },
              { -29655, 10, -4 },
              { -31426, 10, -4 },
              { 9859, 10, -4 },
              { -20574, 10, -4 },
              { -13281, 10, -4 },
              { -9553, 10, -4 },
              { 6566, 10, -4 },
              { 22231, 10, -4 },
              { -37918, 10, -4 },
              { -26265, 10, -4 },
              { -40012, 10, -4 },
              { -27792, 10, -4 },
              { 17419, 10, -4 },
              { 33076, 10, -4 },
              { 21979, 10, -4 },
              { -1054, 10, -3 },
              { -242, 10, -2 },
              { 11106, 10, -4 },
              { 15441, 10, -4 },
              { 8391, 10, -4 },
              { 14613, 10, -4 },
              { 14338, 10, -4 },
              { -10418, 10, -4 },
              { -41394, 10, -4 },
              { 37715, 10, -4 },
              { 9107, 10, -4 },
              { 36319, 10, -4 },
              { 35899, 10, -4 },
              { -5447, 10, -4 },
              { -3634, 10, -3 },
              { 4824, 10, -3 },
              { 19665, 10, -4 },
              { 736, 10, -4 },
              { -15699, 10, -4 },
              { 39259, 10, -4 },
              { -21832, 10, -4 },
              { -38196, 10, -4 },
              { 48366, 10, -4 },
              { -41345, 10, -4 }
            },
            z {
              { 778, 10, -3 },
              { -5928, 10, -4 },
              { 5205, 10, -4 },
              { -18268, 10, -4 },
              { 13261, 10, -4 },
              { 2416, 10, -3 },
              { -15264, 10, -4 },
              { -39, 10, -4 },
              { -9591, 10, -4 },
              { -2662, 10, -4 },
              { -8128, 10, -4 },
              { -948, 10, -4 },
              { -5898, 10, -4 },
              { 7775, 10, -4 },
              { -2947, 10, -4 },
              { -557, 10, -3 },
              { -13775, 10, -4 },
              { -19272, 10, -4 },
              { -18311, 10, -4 },
              { -7326, 10, -4 },
              { 2734, 10, -4 },
              { 7777, 10, -4 },
              { -2493, 10, -4 },
              { -4814, 10, -4 },
              { 12907, 10, -4 },
              { -651, 10, -4 },
              { 15979, 10, -4 },
              { -42, 10, -3 },
              { 576, 10, -3 },
              { -10327, 10, -4 },
              { 11349, 10, -4 },
              { 15985, 10, -4 },
              { -415, 10, -4 },
              { 6181, 10, -4 },
              { -9907, 10, -4 },
              { 11439, 10, -4 },
              { -8871, 10, -4 },
              { 7787, 10, -4 },
              { -1653, 10, -4 },
              { 1531, 10, -3 },
              { -5001, 10, -4 },
              { 7089, 10, -4 },
              { -20082, 10, -4 },
              { -11901, 10, -4 },
              { -8197, 10, -4 },
              { 1619, 10, -4 },
              { 8844, 10, -4 },
              { 478, 10, -4 },
              { -7707, 10, -4 },
              { 2692, 10, -4 },
              { 5719, 10, -4 },
              { 17849, 10, -4 },
              { 6875, 10, -4 },
              { -11504, 10, -4 },
              { -2358, 10, -3 },
              { -29326, 10, -4 },
              { -27635, 10, -4 },
              { -24106, 10, -4 },
              { -1361, 10, -4 },
              { -1577, 10, -3 },
              { 18546, 10, -4 },
              { 19179, 10, -4 },
              { 22446, 10, -4 },
              { -6874, 10, -4 },
              { 11895, 10, -4 },
              { -1693, 10, -3 },
              { 5163, 10, -4 },
              { 671, 10, -3 },
              { 22363, 10, -4 },
              { -6803, 10, -4 },
              { 12603, 10, -4 },
              { -16021, 10, -4 },
              { 1791, 10, -3 },
              { -18341, 10, -4 },
              { -1329, 10, -4 },
              { 24712, 10, -4 },
              { -11406, 10, -4 },
              { 22778, 10, -4 },
              { 10098, 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 "02A276F600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 968419, 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 { 45673, 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 {
                  "12107698 1 18189339133635558845",
                  "12758862 56 18269827637608219250",
                  "13782708 43 18413110584848037798",
                  "13811026 1 18411699859330980678",
                  "14347424 109 18200595925486414602",
                  "14747282 305 17313941901309959786",
                  "15064986 96 18058731295683868358",
                  "15439362 3 17977103453869515413",
                  "15781502 593 18341325621906249049",
                  "19611394 137 18341614854200706761",
                  "3383291 50 18187927347710135107",
                  "3504750 166 18410574028845338623",
                  "397830 11 18270398411763549592",
                  "4616759 239 17988370269878569889",
                  "513202 73 18260267460522872726"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 81776, 10, -2 },
                  { 2636, 10, -2 },
                  { 536, 10, -2 },
                  { 162, 10, -2 },
                  { 2957, 10, -2 },
                  { 142, 10, -2 },
                  { 1, 10, -1 },
                  { -107, 10, -1 },
                  { 903, 10, -2 },
                  { -558, 10, -2 },
                  { 134, 10, -2 },
                  { 94, 10, -2 },
                  { 16, 10, -2 },
                  { 276, 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 { 1727544, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4553, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              246,
              9,
              95,
              186,
              85,
              211,
              33,
              96,
              87,
              99,
              27,
              139,
              7,
              216,
              78,
              159,
              120,
              100,
              199,
              178,
              51,
              121,
              231,
              110,
              171,
              112,
              152,
              239,
              65,
              194,
              241,
              46,
              68,
              48,
              249,
              175,
              155,
              218,
              63,
              101,
              165,
              161,
              49,
              236,
              224,
              60,
              162,
              47,
              19,
              144,
              125,
              13,
              203,
              129,
              153,
              29,
              245,
              74,
              31,
              243,
              102,
              167,
              24,
              119,
              21,
              132,
              213,
              244,
              105,
              111,
              163,
              106,
              200,
              39,
              89,
              80,
              116,
              54,
              222,
              136,
              209,
              233,
              109,
              217,
              135,
              183,
              252,
              227,
              158,
              192,
              142,
              215,
              237,
              143,
              173,
              70,
              221,
              250,
              91,
              204,
              12,
              230,
              147,
              108,
              201,
              42,
              191,
              240,
              151,
              248,
              72,
              131,
              62,
              223,
              17,
              219,
              90,
              126,
              168,
              88,
              133,
              127,
              180,
              172,
              208,
              146,
              67,
              177,
              115,
              23,
              225,
              83,
              118,
              232,
              196,
              73,
              190,
              79,
              202,
              16,
              214,
              113,
              187,
              138,
              247,
              149,
              69,
              37,
              188,
              206,
              81,
              71,
              207,
              169,
              228,
              56,
              137,
              182,
              10,
              104,
              40,
              61,
              166,
              184,
              150,
              64,
              122,
              82,
              55,
              176,
              84,
              103,
              53,
              198,
              32,
              86,
              66,
              124,
              174,
              205,
              195,
              210,
              229,
              242,
              164,
              8,
              189,
              114,
              251,
              145,
              57,
              193,
              14,
              15,
              26,
              6,
              11,
              44,
              197,
              234,
              58,
              220,
              98,
              128,
              148,
              130,
              38,
              97,
              94,
              35,
              140,
              235,
              75,
              170,
              238,
              52,
              41,
              5,
              117,
              43,
              76,
              157,
              93,
              154,
              22,
              134,
              156,
              4,
              185,
              36,
              18,
              226,
              212,
              50,
              123,
              181,
              3,
              179,
              160,
              92,
              77,
              28,
              34,
              141,
              30,
              59,
              25,
              45,
              20,
              2,
              107,
              253
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "60",
          "1 -0.19",
          "10 0.06",
          "11 0.14",
          "12 0.06",
          "13 0.14",
          "14 0.14",
          "15 0.42",
          "16 0.57",
          "17 0.3",
          "18 -0.29",
          "19 -0.29",
          "2 -0.43",
          "20 0.57",
          "21 0.66",
          "22 -0.14",
          "23 -0.14",
          "24 0.44",
          "25 0.3",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.28",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 0.19",
          "39 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "5 -0.57",
          "56 0.15",
          "57 0.15",
          "58 0.37",
          "6 -0.68",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "69 0.15",
          "7 -0.73",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.4",
          "79 0.15",
          "8 -0.66",
          "9 0.06"
        }
      },
      {
        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 { 116, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 donor",
          "6 22 27 28 32 33 38 rings",
          "6 23 29 30 34 35 39 rings",
          "6 26 36 37 40 41 42 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}