PC-Compounds ::= {
  {
    id {
      id cid 69992928
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        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,
        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,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        34,
        34,
        34,
        16,
        19,
        27,
        11,
        14,
        39,
        12,
        19,
        42,
        16,
        50,
        51,
        22,
        27,
        56,
        12,
        13,
        35,
        16,
        36,
        15,
        37,
        38,
        17,
        40,
        41,
        43,
        44,
        45,
        18,
        20,
        21,
        25,
        22,
        24,
        46,
        23,
        47,
        48,
        49,
        24,
        26,
        52,
        53,
        54,
        55,
        57,
        58,
        59,
        28,
        29,
        30,
        31,
        60,
        32,
        61,
        33,
        34,
        33,
        62,
        63
      },
      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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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 11,
        above 7,
        top 12,
        bottom 13,
        below 35,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 8,
        top 11,
        bottom 16,
        below 36,
        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
        },
        conformers {
          {
            x {
              { -73263, 10, -4 },
              { -58015, 10, -4 },
              { -65055, 10, -4 },
              { 51881, 10, -4 },
              { 13163, 10, -4 },
              { -11134, 10, -4 },
              { 3041, 10, -3 },
              { 26782, 10, -4 },
              { 57551, 10, -4 },
              { -839, 10, -3 },
              { 41821, 10, -4 },
              { 38181, 10, -4 },
              { 45932, 10, -4 },
              { 29753, 10, -4 },
              { 49481, 10, -4 },
              { 49792, 10, -4 },
              { 21547, 10, -4 },
              { 8573, 10, -4 },
              { 15133, 10, -4 },
              { 27095, 10, -4 },
              { 1147, 10, -4 },
              { 47, 10, -2 },
              { 6694, 10, -4 },
              { 19668, 10, -4 },
              { 2424, 10, -4 },
              { -1244, 10, -4 },
              { -15375, 10, -4 },
              { -28733, 10, -4 },
              { -38566, 10, -4 },
              { -31439, 10, -4 },
              { -51105, 10, -4 },
              { -43978, 10, -4 },
              { -53813, 10, -4 },
              { -61617, 10, -4 },
              { 50616, 10, -4 },
              { 35781, 10, -4 },
              { 37896, 10, -4 },
              { 54667, 10, -4 },
              { 21699, 10, -4 },
              { 39764, 10, -4 },
              { 26161, 10, -4 },
              { 27592, 10, -4 },
              { 53017, 10, -4 },
              { 40821, 10, -4 },
              { 57434, 10, -4 },
              { 37189, 10, -4 },
              { -8976, 10, -4 },
              { 5908, 10, -4 },
              { 5758, 10, -4 },
              { 55756, 10, -4 },
              { 65543, 10, -4 },
              { 24095, 10, -4 },
              { 2689, 10, -4 },
              { 7564, 10, -4 },
              { -8117, 10, -4 },
              { -12654, 10, -4 },
              { -735, 10, -3 },
              { -7839, 10, -4 },
              { 5276, 10, -4 },
              { -36563, 10, -4 },
              { -2397, 10, -3 },
              { -46065, 10, -4 },
              { -63507, 10, -4 }
            },
            y {
              { 2574, 10, -4 },
              { 13084, 10, -4 },
              { -6313, 10, -4 },
              { -34471, 10, -4 },
              { -20847, 10, -4 },
              { -10399, 10, -4 },
              { 6092, 10, -4 },
              { -22723, 10, -4 },
              { -23161, 10, -4 },
              { -28344, 10, -4 },
              { -3139, 10, -4 },
              { -15542, 10, -4 },
              { -667, 10, -3 },
              { 13404, 10, -4 },
              { 5501, 10, -4 },
              { -2536, 10, -3 },
              { 25963, 10, -4 },
              { 26597, 10, -4 },
              { -24796, 10, -4 },
              { 3707, 10, -3 },
              { 38336, 10, -4 },
              { -32149, 10, -4 },
              { 49442, 10, -4 },
              { 48808, 10, -4 },
              { 14829, 10, -4 },
              { 61993, 10, -4 },
              { -17604, 10, -4 },
              { -14793, 10, -4 },
              { -8583, 10, -4 },
              { -18358, 10, -4 },
              { -5939, 10, -4 },
              { -1571, 10, -3 },
              { -9504, 10, -4 },
              { 71, 10, -3 },
              { 1702, 10, -4 },
              { -12362, 10, -4 },
              { -12138, 10, -4 },
              { -13285, 10, -4 },
              { 1096, 10, -4 },
              { 16631, 10, -4 },
              { 7036, 10, -4 },
              { -26905, 10, -4 },
              { 231, 10, -3 },
              { 12014, 10, -4 },
              { 11362, 10, -4 },
              { 36711, 10, -4 },
              { 38876, 10, -4 },
              { -429, 10, -2 },
              { -2995, 10, -3 },
              { -15579, 10, -4 },
              { -29075, 10, -4 },
              { 57383, 10, -4 },
              { 5987, 10, -4 },
              { 12712, 10, -4 },
              { 16624, 10, -4 },
              { -34149, 10, -4 },
              { 61605, 10, -4 },
              { 63435, 10, -4 },
              { 70778, 10, -4 },
              { -5803, 10, -4 },
              { -22918, 10, -4 },
              { -18416, 10, -4 },
              { -7517, 10, -4 }
            },
            z {
              { -2172, 10, -4 },
              { -13566, 10, -4 },
              { -2024, 10, -3 },
              { -4222, 10, -4 },
              { 16157, 10, -4 },
              { -13476, 10, -4 },
              { -592, 10, -3 },
              { -2588, 10, -4 },
              { 14938, 10, -4 },
              { 972, 10, -4 },
              { -5906, 10, -4 },
              { 255, 10, -3 },
              { -20354, 10, -4 },
              { 6615, 10, -4 },
              { -28824, 10, -4 },
              { 3755, 10, -4 },
              { 5357, 10, -4 },
              { 10441, 10, -4 },
              { 4692, 10, -4 },
              { -1005, 10, -4 },
              { 9167, 10, -4 },
              { -3447, 10, -4 },
              { 2806, 10, -4 },
              { -2282, 10, -4 },
              { 17286, 10, -4 },
              { 1439, 10, -4 },
              { -448, 10, -3 },
              { 1383, 10, -4 },
              { -632, 10, -3 },
              { 14595, 10, -4 },
              { -813, 10, -4 },
              { 20104, 10, -4 },
              { 12399, 10, -4 },
              { -904, 10, -3 },
              { -1434, 10, -4 },
              { 12765, 10, -4 },
              { -2543, 10, -3 },
              { -20199, 10, -4 },
              { -7649, 10, -4 },
              { 9813, 10, -4 },
              { 14743, 10, -4 },
              { -11811, 10, -4 },
              { -38681, 10, -4 },
              { -30353, 10, -4 },
              { -24109, 10, -4 },
              { -5021, 10, -4 },
              { 13104, 10, -4 },
              { -1824, 10, -4 },
              { -14117, 10, -4 },
              { 21442, 10, -4 },
              { 16962, 10, -4 },
              { -7279, 10, -4 },
              { 10837, 10, -4 },
              { 26717, 10, -4 },
              { 19686, 10, -4 },
              { 8115, 10, -4 },
              { -7636, 10, -4 },
              { 10065, 10, -4 },
              { 892, 10, -4 },
              { -16641, 10, -4 },
              { 21024, 10, -4 },
              { 30414, 10, -4 },
              { 16885, 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 "042C01E000000012"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 748981, 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 { 55823, 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 {
                  "10190206 1 18121533270122449380",
                  "10675989 125 18337392742366350880",
                  "11456790 92 18115028490217235187",
                  "11720765 8 18412258462888911536",
                  "12788726 201 18338533941114987414",
                  "13590594 115 18339081493246629818",
                  "151778 21 18050288373126100369",
                  "15198563 99 18196096530236375332",
                  "15483637 11 17907578021623819968",
                  "18365409 1 17546174004567527956",
                  "19246450 95 17692225849554161248",
                  "21315764 21 18269272529463279529",
                  "21344244 78 17900232257596258882",
                  "21860390 5 18129950112567273516",
                  "21987440 362 17617941774165700276",
                  "22122407 14 18340216215512021331",
                  "23559900 14 18336822087430783665",
                  "354706 35 17260158512975361093",
                  "4015057 19 18408878547603250083",
                  "58902169 19 18059842966706476687",
                  "6086070 43 18340205288546183415"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64035, 10, -2 },
                  { 1417, 10, -2 },
                  { 7, 10, 0 },
                  { 178, 10, -2 },
                  { 1947, 10, -2 },
                  { 1211, 10, -2 },
                  { 59, 10, -2 },
                  { -822, 10, -2 },
                  { 488, 10, -2 },
                  { -756, 10, -2 },
                  { -135, 10, -2 },
                  { -17, 10, -2 },
                  { -4, 10, -1 },
                  { 43, 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 { 1336055, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3636, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              18,
              94,
              184,
              61,
              3,
              27,
              28,
              8,
              85,
              15,
              82,
              53,
              205,
              178,
              7,
              66,
              107,
              206,
              26,
              70,
              79,
              153,
              50,
              201,
              5,
              166,
              31,
              71,
              144,
              148,
              164,
              20,
              124,
              9,
              129,
              76,
              161,
              48,
              103,
              189,
              75,
              92,
              126,
              6,
              57,
              191,
              188,
              131,
              105,
              150,
              99,
              171,
              194,
              185,
              127,
              146,
              41,
              23,
              112,
              104,
              68,
              122,
              118,
              65,
              195,
              96,
              181,
              208,
              192,
              52,
              141,
              139,
              204,
              203,
              186,
              135,
              33,
              190,
              100,
              117,
              4,
              55,
              156,
              36,
              73,
              120,
              2,
              51,
              97,
              30,
              62,
              198,
              121,
              13,
              111,
              77,
              160,
              187,
              165,
              54,
              130,
              170,
              197,
              132,
              125,
              133,
              59,
              176,
              183,
              44,
              21,
              12,
              32,
              200,
              149,
              25,
              162,
              174,
              159,
              180,
              119,
              24,
              34,
              140,
              138,
              168,
              172,
              98,
              91,
              102,
              128,
              84,
              80,
              58,
              134,
              142,
              35,
              87,
              81,
              88,
              39,
              202,
              163,
              64,
              155,
              63,
              46,
              93,
              11,
              154,
              67,
              95,
              108,
              147,
              56,
              83,
              60,
              123,
              22,
              136,
              207,
              179,
              86,
              16,
              152,
              173,
              182,
              78,
              1,
              196,
              137,
              145,
              47,
              193,
              158,
              37,
              43,
              10,
              199,
              109,
              42,
              74,
              89,
              114,
              106,
              143,
              49,
              29,
              177,
              45,
              19,
              101,
              90,
              169,
              175,
              40,
              17,
              115,
              14,
              151,
              72,
              38,
              113,
              167,
              69,
              110,
              157,
              116
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.34",
          "10 -0.73",
          "11 0.27",
          "12 0.36",
          "14 0.41",
          "16 0.57",
          "17 -0.14",
          "18 -0.14",
          "19 0.57",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 0.36",
          "23 -0.14",
          "24 -0.15",
          "25 0.14",
          "26 0.14",
          "27 0.54",
          "28 0.09",
          "29 -0.15",
          "3 -0.34",
          "30 -0.15",
          "31 -0.14",
          "32 -0.15",
          "33 -0.15",
          "34 1.16",
          "39 0.36",
          "4 -0.57",
          "42 0.37",
          "46 0.15",
          "47 0.15",
          "5 -0.57",
          "50 0.37",
          "51 0.37",
          "52 0.15",
          "56 0.37",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "7 -0.9",
          "8 -0.73",
          "9 -0.8"
        }
      },
      {
        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 { 13, 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 {
          "11",
          "1 10 donor",
          "1 15 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "1 9 donor",
          "6 17 18 20 21 23 24 rings",
          "6 28 29 30 31 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}