PC-Compounds ::= {
  {
    id {
      id cid 51360525
    },
    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
      },
      element {
        s,
        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,
        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,
        1,
        1,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        36,
        37
      },
      aid2 {
        2,
        3,
        6,
        12,
        14,
        30,
        37,
        11,
        15,
        13,
        14,
        17,
        10,
        22,
        27,
        10,
        19,
        14,
        16,
        38,
        13,
        39,
        40,
        41,
        42,
        18,
        43,
        44,
        45,
        46,
        47,
        19,
        48,
        49,
        20,
        21,
        22,
        24,
        50,
        25,
        51,
        52,
        24,
        25,
        26,
        53,
        54,
        28,
        29,
        30,
        55,
        56,
        31,
        32,
        33,
        57,
        35,
        34,
        58,
        59,
        60,
        61,
        34,
        62,
        63,
        36,
        64,
        37,
        65,
        66
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 6,
        top 14,
        bottom 16,
        below 38,
        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
        },
        conformers {
          {
            x {
              { -13505, 10, -4 },
              { -4184, 10, -4 },
              { -15095, 10, -4 },
              { -30759, 10, -4 },
              { -7513, 10, -4 },
              { -10233, 10, -4 },
              { -39783, 10, -4 },
              { -38223, 10, -4 },
              { -51533, 10, -4 },
              { -46399, 10, -4 },
              { -18885, 10, -4 },
              { -29582, 10, -4 },
              { -40094, 10, -4 },
              { -30296, 10, -4 },
              { -5852, 10, -4 },
              { -1035, 10, -3 },
              { -50285, 10, -4 },
              { 9049, 10, -4 },
              { -46424, 10, -4 },
              { 17355, 10, -4 },
              { 1457, 10, -3 },
              { -37894, 10, -4 },
              { 36706, 10, -4 },
              { 31182, 10, -4 },
              { 28398, 10, -4 },
              { 51052, 10, -4 },
              { -31111, 10, -4 },
              { 57451, 10, -4 },
              { 58495, 10, -4 },
              { -16591, 10, -4 },
              { 71296, 10, -4 },
              { 49805, 10, -4 },
              { 72341, 10, -4 },
              { 78741, 10, -4 },
              { -10243, 10, -4 },
              { 3626, 10, -4 },
              { 4766, 10, -4 },
              { -23062, 10, -4 },
              { -28403, 10, -4 },
              { -32501, 10, -4 },
              { -50004, 10, -4 },
              { -39056, 10, -4 },
              { -8744, 10, -4 },
              { -11012, 10, -4 },
              { -6739, 10, -4 },
              { -1686, 10, -4 },
              { -16258, 10, -4 },
              { -52349, 10, -4 },
              { -59597, 10, -4 },
              { 13276, 10, -4 },
              { 8242, 10, -4 },
              { -31911, 10, -4 },
              { 37514, 10, -4 },
              { 32535, 10, -4 },
              { -32032, 10, -4 },
              { -36128, 10, -4 },
              { 53681, 10, -4 },
              { 76453, 10, -4 },
              { 56402, 10, -4 },
              { 44609, 10, -4 },
              { 42544, 10, -4 },
              { 78138, 10, -4 },
              { 89521, 10, -4 },
              { -14989, 10, -4 },
              { 11775, 10, -4 },
              { 13155, 10, -4 }
            },
            y {
              { 25677, 10, -4 },
              { 18116, 10, -4 },
              { 39938, 10, -4 },
              { 15971, 10, -4 },
              { -40638, 10, -4 },
              { 22752, 10, -4 },
              { 17642, 10, -4 },
              { -25742, 10, -4 },
              { -11692, 10, -4 },
              { -23895, 10, -4 },
              { 2972, 10, -3 },
              { 18066, 10, -4 },
              { 23798, 10, -4 },
              { 20563, 10, -4 },
              { 9, 10, -1 },
              { 34308, 10, -4 },
              { 7928, 10, -4 },
              { 7312, 10, -4 },
              { -5991, 10, -4 },
              { 12634, 10, -4 },
              { 426, 10, -4 },
              { -14804, 10, -4 },
              { 4184, 10, -4 },
              { 11069, 10, -4 },
              { -1139, 10, -4 },
              { 2557, 10, -4 },
              { -38157, 10, -4 },
              { -8465, 10, -4 },
              { 12249, 10, -4 },
              { -37322, 10, -4 },
              { -9797, 10, -4 },
              { -19058, 10, -4 },
              { 10915, 10, -4 },
              { -106, 10, -4 },
              { -33794, 10, -4 },
              { -35016, 10, -4 },
              { -39209, 10, -4 },
              { 38859, 10, -4 },
              { 7251, 10, -4 },
              { 20096, 10, -4 },
              { 22107, 10, -4 },
              { 34635, 10, -4 },
              { 6434, 10, -4 },
              { 1606, 10, -4 },
              { 25917, 10, -4 },
              { 40076, 10, -4 },
              { 40675, 10, -4 },
              { 7838, 10, -4 },
              { 10991, 10, -4 },
              { 17932, 10, -4 },
              { -3872, 10, -4 },
              { -14264, 10, -4 },
              { 15256, 10, -4 },
              { -6564, 10, -4 },
              { -41023, 10, -4 },
              { -4586, 10, -3 },
              { 20912, 10, -4 },
              { -18317, 10, -4 },
              { -26957, 10, -4 },
              { -14842, 10, -4 },
              { -23862, 10, -4 },
              { 1846, 10, -3 },
              { -1142, 10, -4 },
              { -30709, 10, -4 },
              { -33082, 10, -4 },
              { -41489, 10, -4 }
            },
            z {
              { 16595, 10, -4 },
              { 24751, 10, -4 },
              { 1876, 10, -3 },
              { -25645, 10, -4 },
              { -8313, 10, -4 },
              { -18, 10, -4 },
              { -4349, 10, -4 },
              { -1066, 10, -4 },
              { 8324, 10, -4 },
              { 9426, 10, -4 },
              { -10041, 10, -4 },
              { 18372, 10, -4 },
              { 8976, 10, -4 },
              { -14199, 10, -4 },
              { -369, 10, -3 },
              { -21859, 10, -4 },
              { -7159, 10, -4 },
              { -268, 10, -3 },
              { -3004, 10, -4 },
              { -12542, 10, -4 },
              { 8121, 10, -4 },
              { -9158, 10, -4 },
              { -801, 10, -4 },
              { -11602, 10, -4 },
              { 906, 10, -3 },
              { 172, 10, -4 },
              { -2762, 10, -4 },
              { -5494, 10, -4 },
              { 6896, 10, -4 },
              { 1241, 10, -4 },
              { -4435, 10, -4 },
              { -12765, 10, -4 },
              { 7959, 10, -4 },
              { 2293, 10, -4 },
              { 12923, 10, -4 },
              { 10383, 10, -4 },
              { -2669, 10, -4 },
              { -571, 10, -3 },
              { 17299, 10, -4 },
              { 28741, 10, -4 },
              { 13343, 10, -4 },
              { 7882, 10, -4 },
              { -13943, 10, -4 },
              { 2549, 10, -4 },
              { -27879, 10, -4 },
              { -18455, 10, -4 },
              { -2854, 10, -3 },
              { -17929, 10, -4 },
              { -2265, 10, -4 },
              { -21078, 10, -4 },
              { 15833, 10, -4 },
              { -18143, 10, -4 },
              { -1939, 10, -3 },
              { 17529, 10, -4 },
              { -13301, 10, -4 },
              { 3205, 10, -4 },
              { 11374, 10, -4 },
              { -8785, 10, -4 },
              { -16528, 10, -4 },
              { -21431, 10, -4 },
              { -6125, 10, -4 },
              { 13196, 10, -4 },
              { 312, 10, -3 },
              { 22128, 10, -4 },
              { 17208, 10, -4 },
              { -9081, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030FB30D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 812152, 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 { 45694, 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 {
                  "10305334 12 17702678653032345745",
                  "10815517 723 18260266373938156774",
                  "11135926 11 18335980870809787637",
                  "11434127 23 18201717293749320028",
                  "12104220 1 18343019974220940376",
                  "12128747 34 18059580153199025926",
                  "12522641 33 17972023766316315637",
                  "12788726 201 18194418898930901806",
                  "13383665 225 18042415802449603324",
                  "14117953 113 18333446543757426261",
                  "14394314 77 18343027658107227129",
                  "14725015 67 18194681699685715147",
                  "15021287 119 17095525123611757166",
                  "15297060 5 18272655623636344443",
                  "15351339 4 18335408063289926035",
                  "15439362 3 17541365857019623597",
                  "17627616 140 18116430332640417010",
                  "19311894 1 18045499965575338674",
                  "19611394 137 18131068294877269304",
                  "19958102 18 18337670819881187550",
                  "21796203 349 17753366259104946217",
                  "244849 19 17560221631670410234",
                  "3383291 50 18261956378744710219",
                  "4073 2 18272090475033907876",
                  "469060 322 18188221956875710457",
                  "5085150 59 18342166744692585474",
                  "56638632 33 18124035895356781257",
                  "59755656 520 18341335474845873832",
                  "70634741 139 18336829805471592988",
                  "7226269 152 18343020029570030138"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 71691, 10, -2 },
                  { 1509, 10, -2 },
                  { 544, 10, -2 },
                  { 177, 10, -2 },
                  { 2862, 10, -2 },
                  { 432, 10, -2 },
                  { -9, 10, -2 },
                  { 41, 10, -2 },
                  { 24, 10, -2 },
                  { -658, 10, -2 },
                  { -27, 10, -2 },
                  { -117, 10, -2 },
                  { -149, 10, -2 },
                  { 74, 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 { 1537774, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 398, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              47,
              100,
              65,
              22,
              120,
              94,
              53,
              50,
              102,
              128,
              4,
              95,
              107,
              126,
              55,
              56,
              111,
              118,
              3,
              76,
              2,
              86,
              25,
              139,
              113,
              24,
              110,
              134,
              68,
              161,
              82,
              152,
              131,
              103,
              141,
              159,
              140,
              12,
              127,
              133,
              30,
              162,
              59,
              39,
              36,
              116,
              58,
              9,
              66,
              33,
              43,
              158,
              92,
              160,
              104,
              125,
              45,
              155,
              27,
              137,
              84,
              74,
              63,
              146,
              85,
              60,
              20,
              136,
              109,
              114,
              10,
              7,
              132,
              93,
              73,
              79,
              122,
              117,
              17,
              32,
              156,
              153,
              130,
              52,
              31,
              49,
              16,
              112,
              34,
              38,
              154,
              138,
              91,
              145,
              28,
              106,
              96,
              21,
              35,
              149,
              78,
              77,
              23,
              90,
              70,
              81,
              26,
              6,
              99,
              101,
              135,
              142,
              19,
              72,
              148,
              97,
              71,
              13,
              61,
              87,
              44,
              41,
              123,
              5,
              48,
              129,
              8,
              121,
              29,
              83,
              147,
              40,
              75,
              54,
              14,
              57,
              51,
              88,
              108,
              150,
              46,
              157,
              98,
              42,
              143,
              144,
              105,
              64,
              37,
              80,
              89,
              115,
              11,
              119,
              151,
              69,
              124,
              67,
              18,
              62,
              15
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "46",
          "1 1.33",
          "10 -0.42",
          "11 0.42",
          "12 0.11",
          "13 0.3",
          "14 0.57",
          "15 0.5",
          "17 0.48",
          "18 -0.14",
          "19 0.05",
          "2 -0.65",
          "20 -0.15",
          "21 -0.15",
          "22 -0.3",
          "24 -0.15",
          "25 -0.15",
          "27 0.44",
          "28 -0.14",
          "29 -0.15",
          "3 -0.65",
          "30 -0.04",
          "31 -0.15",
          "32 0.14",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.01",
          "4 -0.57",
          "5 -0.28",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.85",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.66",
          "8 0.31",
          "9 -0.23"
        }
      },
      {
        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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "5 5 30 35 36 37 rings",
          "5 8 9 10 19 22 rings",
          "6 18 20 21 23 24 25 rings",
          "6 26 28 29 31 33 34 rings",
          "7 1 6 7 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      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 2
    }
  }
}