PC-Compounds ::= {
  {
    id {
      id cid 69440762
    },
    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
      },
      element {
        f,
        f,
        f,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        18,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        37,
        37,
        39,
        40,
        40,
        41
      },
      aid2 {
        38,
        38,
        38,
        11,
        14,
        18,
        19,
        20,
        19,
        21,
        20,
        25,
        58,
        29,
        40,
        10,
        11,
        12,
        42,
        13,
        43,
        44,
        17,
        15,
        45,
        46,
        14,
        47,
        48,
        49,
        50,
        16,
        51,
        52,
        17,
        53,
        54,
        55,
        19,
        56,
        57,
        22,
        22,
        23,
        24,
        26,
        59,
        27,
        60,
        28,
        61,
        62,
        27,
        29,
        63,
        30,
        64,
        65,
        32,
        31,
        33,
        34,
        35,
        36,
        38,
        37,
        66,
        39,
        67,
        68,
        69,
        70,
        41,
        71,
        39,
        72,
        73,
        41,
        74,
        75
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 12,
        below 42,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 4935, 10, -3 },
              { 33389, 10, -4 },
              { 35577, 10, -4 },
              { -2032, 10, -3 },
              { -15112, 10, -4 },
              { 4216, 10, -4 },
              { -13483, 10, -4 },
              { 55391, 10, -4 },
              { -3106, 10, -3 },
              { -2691, 10, -3 },
              { -30624, 10, -4 },
              { -44678, 10, -4 },
              { -13486, 10, -4 },
              { -14457, 10, -4 },
              { -49444, 10, -4 },
              { -50853, 10, -4 },
              { -39843, 10, -4 },
              { -17168, 10, -4 },
              { -8807, 10, -4 },
              { -7275, 10, -4 },
              { 11755, 10, -4 },
              { 6297, 10, -4 },
              { 25311, 10, -4 },
              { 14277, 10, -4 },
              { -2733, 10, -3 },
              { 33313, 10, -4 },
              { 27793, 10, -4 },
              { -31341, 10, -4 },
              { 47359, 10, -4 },
              { -28628, 10, -4 },
              { -37198, 10, -4 },
              { 51915, 10, -4 },
              { -17355, 10, -4 },
              { -34498, 10, -4 },
              { -49328, 10, -4 },
              { 65593, 10, -4 },
              { -14653, 10, -4 },
              { 42737, 10, -4 },
              { -23224, 10, -4 },
              { 68626, 10, -4 },
              { 74176, 10, -4 },
              { -23648, 10, -4 },
              { -2612, 10, -3 },
              { -34466, 10, -4 },
              { -43837, 10, -4 },
              { -52138, 10, -4 },
              { -10315, 10, -4 },
              { -5853, 10, -4 },
              { -20605, 10, -4 },
              { -4387, 10, -4 },
              { -59036, 10, -4 },
              { -42269, 10, -4 },
              { -60376, 10, -4 },
              { -51238, 10, -4 },
              { -39925, 10, -4 },
              { -11456, 10, -4 },
              { -26195, 10, -4 },
              { -744, 10, -3 },
              { 29723, 10, -4 },
              { 1034, 10, -3 },
              { -29422, 10, -4 },
              { -33406, 10, -4 },
              { 33856, 10, -4 },
              { -25807, 10, -4 },
              { -41866, 10, -4 },
              { -10564, 10, -4 },
              { -41061, 10, -4 },
              { -46606, 10, -4 },
              { -55136, 10, -4 },
              { -56136, 10, -4 },
              { 69774, 10, -4 },
              { -5871, 10, -4 },
              { -21115, 10, -4 },
              { 7489, 10, -3 },
              { 84873, 10, -4 }
            },
            y {
              { -3307, 10, -4 },
              { -11224, 10, -4 },
              { 10214, 10, -4 },
              { -34883, 10, -4 },
              { -3648, 10, -4 },
              { -17717, 10, -4 },
              { 19692, 10, -4 },
              { 1521, 10, -4 },
              { -37407, 10, -4 },
              { -52154, 10, -4 },
              { -30775, 10, -4 },
              { -36071, 10, -4 },
              { -53502, 10, -4 },
              { -48344, 10, -4 },
              { -2162, 10, -3 },
              { -16747, 10, -4 },
              { -21373, 10, -4 },
              { -27626, 10, -4 },
              { -15499, 10, -4 },
              { 6953, 10, -4 },
              { -6915, 10, -4 },
              { 6025, 10, -4 },
              { -8244, 10, -4 },
              { 17248, 10, -4 },
              { 21459, 10, -4 },
              { 2867, 10, -4 },
              { 15629, 10, -4 },
              { 36153, 10, -4 },
              { 1081, 10, -4 },
              { 41929, 10, -4 },
              { 39368, 10, -4 },
              { -878, 10, -4 },
              { 49932, 10, -4 },
              { 4481, 10, -3 },
              { 3083, 10, -3 },
              { -249, 10, -3 },
              { 55375, 10, -4 },
              { -1286, 10, -4 },
              { 52813, 10, -4 },
              { -85, 10, -4 },
              { -21, 10, -2 },
              { -32094, 10, -4 },
              { -56129, 10, -4 },
              { -58152, 10, -4 },
              { -39392, 10, -4 },
              { -4252, 10, -3 },
              { -6399, 10, -3 },
              { -47853, 10, -4 },
              { -55167, 10, -4 },
              { -48384, 10, -4 },
              { -20651, 10, -4 },
              { -15274, 10, -4 },
              { -20277, 10, -4 },
              { -5795, 10, -4 },
              { -16564, 10, -4 },
              { -33966, 10, -4 },
              { -24934, 10, -4 },
              { 27361, 10, -4 },
              { -1821, 10, -3 },
              { 27364, 10, -4 },
              { 18136, 10, -4 },
              { 1526, 10, -3 },
              { 24381, 10, -4 },
              { 41975, 10, -4 },
              { 37464, 10, -4 },
              { 52011, 10, -4 },
              { 42896, 10, -4 },
              { 20259, 10, -4 },
              { 3366, 10, -3 },
              { 31931, 10, -4 },
              { -4058, 10, -4 },
              { 61599, 10, -4 },
              { 57045, 10, -4 },
              { 301, 10, -4 },
              { -3332, 10, -4 }
            },
            z {
              { -32451, 10, -4 },
              { -19987, 10, -4 },
              { -22438, 10, -4 },
              { 8784, 10, -4 },
              { 18419, 10, -4 },
              { 15392, 10, -4 },
              { 15906, 10, -4 },
              { 14865, 10, -4 },
              { -13644, 10, -4 },
              { -1322, 10, -3 },
              { 121, 10, -4 },
              { -20668, 10, -4 },
              { -6212, 10, -4 },
              { 8056, 10, -4 },
              { -20315, 10, -4 },
              { -5941, 10, -4 },
              { 3146, 10, -4 },
              { 21113, 10, -4 },
              { 18102, 10, -4 },
              { 15686, 10, -4 },
              { 12706, 10, -4 },
              { 12733, 10, -4 },
              { 9794, 10, -4 },
              { 991, 10, -3 },
              { 18844, 10, -4 },
              { 6977, 10, -4 },
              { 7035, 10, -4 },
              { 17638, 10, -4 },
              { 3999, 10, -4 },
              { 396, 10, -3 },
              { -6742, 10, -4 },
              { -894, 10, -3 },
              { 2106, 10, -4 },
              { -19298, 10, -4 },
              { -4999, 10, -4 },
              { -1085, 10, -3 },
              { -1045, 10, -3 },
              { -20682, 10, -4 },
              { -21152, 10, -4 },
              { 12618, 10, -4 },
              { 82, 10, -4 },
              { -19808, 10, -4 },
              { -23409, 10, -4 },
              { -7988, 10, -4 },
              { -31085, 10, -4 },
              { -15843, 10, -4 },
              { -6153, 10, -4 },
              { -11708, 10, -4 },
              { 14058, 10, -4 },
              { 12404, 10, -4 },
              { -25525, 10, -4 },
              { -25671, 10, -4 },
              { -1801, 10, -4 },
              { -5899, 10, -4 },
              { 12873, 10, -4 },
              { 28027, 10, -4 },
              { 26714, 10, -4 },
              { 18661, 10, -4 },
              { 9725, 10, -4 },
              { 9715, 10, -4 },
              { 29086, 10, -4 },
              { 12184, 10, -4 },
              { 4838, 10, -4 },
              { 25139, 10, -4 },
              { 20376, 10, -4 },
              { 10333, 10, -4 },
              { -27746, 10, -4 },
              { -4464, 10, -4 },
              { 3821, 10, -4 },
              { -13525, 10, -4 },
              { -20752, 10, -4 },
              { -11897, 10, -4 },
              { -30929, 10, -4 },
              { 21468, 10, -4 },
              { -1167, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042394FA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1126412, 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 { 56021, 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 {
                  "10815517 723 18409732871968594057",
                  "10974685 15 18342189855810885326",
                  "11434127 23 17916861297002954644",
                  "11513181 2 17468757386376678005",
                  "11991303 11 18339083679084283396",
                  "12788726 201 18335968831726547307",
                  "13761468 95 18336256861086933047",
                  "14856354 85 17751674075948712323",
                  "16628084 112 18410291372563282939",
                  "22889206 1 9405767289588295453",
                  "23572383 38 17558834129300529838",
                  "23929065 36 18267840909520969672",
                  "24771750 20 17547299900295635765",
                  "24893989 43 16332649867491281293",
                  "4046055 25 18053374685122152521",
                  "4066623 53 18196357329066293413",
                  "5080951 261 18273211984782794954",
                  "5223283 242 17978218689330734183",
                  "563151 97 18260265227308840330",
                  "6608658 132 18336532881565992783"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 79703, 10, -2 },
                  { 1374, 10, -2 },
                  { 9, 10, 0 },
                  { 255, 10, -2 },
                  { 2631, 10, -2 },
                  { 294, 10, -2 },
                  { -95, 10, -2 },
                  { -103, 10, -2 },
                  { -588, 10, -2 },
                  { -1931, 10, -2 },
                  { -362, 10, -2 },
                  { 27, 10, -2 },
                  { 8, 10, -2 },
                  { -53, 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 { 1748851, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4314, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              22,
              55,
              100,
              152,
              115,
              153,
              85,
              164,
              166,
              160,
              122,
              72,
              74,
              124,
              86,
              110,
              65,
              159,
              84,
              48,
              24,
              111,
              35,
              128,
              47,
              62,
              95,
              34,
              18,
              52,
              133,
              165,
              170,
              146,
              142,
              57,
              148,
              123,
              106,
              168,
              121,
              43,
              127,
              161,
              66,
              17,
              9,
              97,
              71,
              126,
              11,
              145,
              75,
              169,
              78,
              167,
              105,
              63,
              143,
              88,
              87,
              137,
              7,
              171,
              58,
              150,
              46,
              56,
              42,
              147,
              76,
              98,
              82,
              25,
              89,
              19,
              77,
              120,
              141,
              134,
              129,
              154,
              51,
              163,
              41,
              149,
              117,
              162,
              54,
              44,
              101,
              69,
              102,
              140,
              136,
              90,
              96,
              81,
              158,
              37,
              83,
              172,
              91,
              21,
              3,
              132,
              68,
              119,
              94,
              116,
              73,
              103,
              125,
              31,
              151,
              135,
              138,
              104,
              144,
              6,
              67,
              155,
              109,
              61,
              13,
              49,
              45,
              39,
              108,
              99,
              38,
              114,
              139,
              32,
              26,
              33,
              93,
              53,
              59,
              30,
              107,
              50,
              131,
              113,
              79,
              15,
              36,
              130,
              70,
              64,
              4,
              112,
              60,
              10,
              40,
              14,
              80,
              92,
              20,
              12,
              28,
              157,
              5,
              23,
              118,
              2,
              156,
              16,
              8,
              29,
              27
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.34",
          "11 -0.04",
          "14 0.37",
          "16 0.14",
          "17 -0.29",
          "18 0.51",
          "19 0.48",
          "2 -0.34",
          "20 0.41",
          "21 0.31",
          "23 -0.15",
          "24 -0.15",
          "25 0.37",
          "27 -0.15",
          "28 0.14",
          "29 0.31",
          "3 -0.34",
          "30 -0.14",
          "31 -0.14",
          "32 -0.14",
          "33 -0.15",
          "34 -0.15",
          "35 0.14",
          "36 -0.15",
          "37 -0.15",
          "38 1.16",
          "39 -0.15",
          "4 -0.84",
          "40 0.16",
          "41 -0.15",
          "5 -0.62",
          "55 0.15",
          "58 0.4",
          "59 0.15",
          "6 -0.62",
          "60 0.15",
          "63 0.15",
          "66 0.15",
          "67 0.15",
          "7 -0.87",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "8 -0.62",
          "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 { 94, 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 {
          "11",
          "1 4 cation",
          "1 7 donor",
          "1 8 acceptor",
          "3 5 6 19 cation",
          "3 5 7 20 cation",
          "6 21 22 23 24 26 27 rings",
          "6 30 31 33 34 37 39 rings",
          "6 4 9 10 11 13 14 rings",
          "6 5 6 19 20 21 22 rings",
          "6 8 29 32 36 40 41 rings",
          "6 9 11 12 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 41,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}