PC-Compounds ::= {
  {
    id {
      id cid 45196044
    },
    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 {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        31,
        31,
        31
      },
      aid2 {
        13,
        17,
        15,
        20,
        13,
        30,
        9,
        12,
        14,
        24,
        30,
        57,
        8,
        9,
        11,
        13,
        10,
        32,
        33,
        34,
        35,
        12,
        36,
        37,
        15,
        38,
        39,
        40,
        41,
        16,
        42,
        43,
        44,
        45,
        18,
        19,
        23,
        46,
        47,
        21,
        48,
        22,
        49,
        25,
        26,
        24,
        50,
        24,
        51,
        52,
        53,
        54,
        27,
        55,
        28,
        56,
        29,
        58,
        29,
        59,
        60,
        31,
        61,
        62,
        63
      },
      order {
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 11,
        below 13,
        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 {
              { 46619, 10, -4 },
              { 6552, 10, -4 },
              { 35536, 10, -4 },
              { -54119, 10, -4 },
              { 15252, 10, -4 },
              { -43878, 10, -4 },
              { 30892, 10, -4 },
              { 41735, 10, -4 },
              { 21082, 10, -4 },
              { 35716, 10, -4 },
              { 23479, 10, -4 },
              { 2574, 10, -3 },
              { 37762, 10, -4 },
              { 5506, 10, -4 },
              { 12849, 10, -4 },
              { -7555, 10, -4 },
              { 53881, 10, -4 },
              { -16456, 10, -4 },
              { -1076, 10, -3 },
              { -6636, 10, -4 },
              { -28563, 10, -4 },
              { -22868, 10, -4 },
              { 63222, 10, -4 },
              { -31768, 10, -4 },
              { -11592, 10, -4 },
              { -15097, 10, -4 },
              { -25011, 10, -4 },
              { -28516, 10, -4 },
              { -33471, 10, -4 },
              { -53987, 10, -4 },
              { -65544, 10, -4 },
              { 48046, 10, -4 },
              { 48459, 10, -4 },
              { 13436, 10, -4 },
              { 26559, 10, -4 },
              { 30766, 10, -4 },
              { 43744, 10, -4 },
              { 30378, 10, -4 },
              { 18697, 10, -4 },
              { 21251, 10, -4 },
              { 3106, 10, -3 },
              { 3196, 10, -4 },
              { 9489, 10, -4 },
              { 5404, 10, -4 },
              { 17108, 10, -4 },
              { 59671, 10, -4 },
              { 46845, 10, -4 },
              { -14056, 10, -4 },
              { -3921, 10, -4 },
              { -34929, 10, -4 },
              { -25233, 10, -4 },
              { 70199, 10, -4 },
              { 57585, 10, -4 },
              { 68945, 10, -4 },
              { -5295, 10, -4 },
              { -11292, 10, -4 },
              { -45471, 10, -4 },
              { -28868, 10, -4 },
              { -35107, 10, -4 },
              { -43921, 10, -4 },
              { -69692, 10, -4 },
              { -62117, 10, -4 },
              { -73364, 10, -4 }
            },
            y {
              { -11431, 10, -4 },
              { -22757, 10, -4 },
              { 195, 10, -4 },
              { 4659, 10, -4 },
              { 23518, 10, -4 },
              { 7328, 10, -4 },
              { 4654, 10, -4 },
              { 11601, 10, -4 },
              { 15154, 10, -4 },
              { 21165, 10, -4 },
              { -605, 10, -3 },
              { 3079, 10, -3 },
              { -2255, 10, -4 },
              { 32869, 10, -4 },
              { -12898, 10, -4 },
              { 26101, 10, -4 },
              { -18769, 10, -4 },
              { 22906, 10, -4 },
              { 23036, 10, -4 },
              { -25407, 10, -4 },
              { 16649, 10, -4 },
              { 1678, 10, -3 },
              { -28472, 10, -4 },
              { 13586, 10, -4 },
              { -23919, 10, -4 },
              { -296, 10, -2 },
              { -26622, 10, -4 },
              { -32301, 10, -4 },
              { -30814, 10, -4 },
              { 3385, 10, -4 },
              { -3082, 10, -4 },
              { 4292, 10, -4 },
              { 17291, 10, -4 },
              { 10462, 10, -4 },
              { 21701, 10, -4 },
              { 15485, 10, -4 },
              { 2689, 10, -3 },
              { -13603, 10, -4 },
              { -1697, 10, -4 },
              { 36816, 10, -4 },
              { 37695, 10, -4 },
              { 40794, 10, -4 },
              { 38117, 10, -4 },
              { -5533, 10, -4 },
              { -17849, 10, -4 },
              { -11815, 10, -4 },
              { -24279, 10, -4 },
              { 25239, 10, -4 },
              { 25472, 10, -4 },
              { 14478, 10, -4 },
              { 14445, 10, -4 },
              { -23118, 10, -4 },
              { -35375, 10, -4 },
              { -34266, 10, -4 },
              { -20955, 10, -4 },
              { -30771, 10, -4 },
              { 5422, 10, -4 },
              { -25503, 10, -4 },
              { -35557, 10, -4 },
              { -32909, 10, -4 },
              { 3868, 10, -4 },
              { -12152, 10, -4 },
              { -5745, 10, -4 }
            },
            z {
              { 4776, 10, -4 },
              { -9797, 10, -4 },
              { 2138, 10, -3 },
              { -10192, 10, -4 },
              { -6863, 10, -4 },
              { 10876, 10, -4 },
              { -1905, 10, -4 },
              { -10321, 10, -4 },
              { 3747, 10, -4 },
              { -2059, 10, -3 },
              { -10063, 10, -4 },
              { -14142, 10, -4 },
              { 9601, 10, -4 },
              { -1247, 10, -4 },
              { -1732, 10, -4 },
              { 1959, 10, -4 },
              { 14687, 10, -4 },
              { -8295, 10, -4 },
              { 15184, 10, -4 },
              { -7155, 10, -4 },
              { -5324, 10, -4 },
              { 18156, 10, -4 },
              { 7777, 10, -4 },
              { 7903, 10, -4 },
              { 5798, 10, -4 },
              { -1742, 10, -3 },
              { 8486, 10, -4 },
              { -14734, 10, -4 },
              { -178, 10, -3 },
              { 2008, 10, -4 },
              { 9224, 10, -4 },
              { -15531, 10, -4 },
              { -3751, 10, -4 },
              { 9979, 10, -4 },
              { 1071, 10, -3 },
              { -28558, 10, -4 },
              { -25382, 10, -4 },
              { -14052, 10, -4 },
              { -18927, 10, -4 },
              { -22134, 10, -4 },
              { -7464, 10, -4 },
              { -8507, 10, -4 },
              { 7545, 10, -4 },
              { 1388, 10, -4 },
              { 7054, 10, -4 },
              { 20864, 10, -4 },
              { 21027, 10, -4 },
              { -18636, 10, -4 },
              { 2327, 10, -3 },
              { -13787, 10, -4 },
              { 28506, 10, -4 },
              { 1253, 10, -4 },
              { 1415, 10, -4 },
              { 15076, 10, -4 },
              { 14134, 10, -4 },
              { -2753, 10, -3 },
              { 20748, 10, -4 },
              { 18577, 10, -4 },
              { -22728, 10, -4 },
              { 312, 10, -4 },
              { 16578, 10, -4 },
              { 14284, 10, -4 },
              { 206, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.04.19"
                },
                value sval "02B1A30C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 827083, 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 { 40597, 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 {
                  "10759866 29 18115599295302161892",
                  "1100329 8 18340768234414964595",
                  "11578080 2 17487329584983291984",
                  "12156800 1 17327111920301123121",
                  "12422481 6 18123499282670184635",
                  "12633257 1 18410013247343577381",
                  "12788726 201 18126296473571338470",
                  "12838863 1 18341879771988787879",
                  "13140716 1 18340766043512184376",
                  "13583140 156 17458922520916251897",
                  "14117953 113 18266457607913331125",
                  "14178342 30 17981895137763854208",
                  "14725015 67 18335978671570371385",
                  "14840074 17 18262817254031912637",
                  "15264996 142 18190198809610016386",
                  "15297060 5 17844553130129329960",
                  "15403338 16 17604422990722295683",
                  "15968369 153 17771906297672095955",
                  "16728300 4 17535172359338409994",
                  "17818456 19 18343294860549117682",
                  "20764821 26 18271243953774730663",
                  "21304304 249 18338515231504229270",
                  "22113638 7 18341332275211211253",
                  "244849 19 16343434921117899766",
                  "3052486 1 18268995452332417748",
                  "3680242 22 18409174315866540563",
                  "373842 8 18411424994646957819",
                  "392239 28 17561075887221292473",
                  "463206 1 18340771533008363929",
                  "469060 322 17388254812681642908",
                  "563151 248 17203314568950966374",
                  "563151 74 16700297899987679858",
                  "6287921 2 17698464138857531147"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60453, 10, -2 },
                  { 1195, 10, -2 },
                  { 484, 10, -2 },
                  { 173, 10, -2 },
                  { 32, 10, -2 },
                  { 126, 10, -2 },
                  { 2, 10, -2 },
                  { 462, 10, -2 },
                  { 319, 10, -2 },
                  { -6, 10, -2 },
                  { -115, 10, -2 },
                  { -7, 10, -1 },
                  { -5, 10, -2 },
                  { -306, 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 { 1267064, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3392, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.04.19"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              88,
              152,
              149,
              39,
              161,
              28,
              79,
              97,
              64,
              162,
              106,
              59,
              91,
              160,
              33,
              95,
              99,
              12,
              54,
              42,
              163,
              61,
              87,
              40,
              19,
              11,
              98,
              76,
              112,
              116,
              104,
              73,
              14,
              85,
              78,
              68,
              167,
              127,
              128,
              65,
              84,
              148,
              24,
              131,
              122,
              77,
              134,
              30,
              138,
              89,
              173,
              115,
              164,
              53,
              43,
              100,
              69,
              156,
              70,
              119,
              108,
              140,
              135,
              26,
              9,
              58,
              6,
              57,
              50,
              4,
              147,
              74,
              172,
              41,
              32,
              102,
              52,
              146,
              90,
              154,
              46,
              31,
              93,
              159,
              27,
              20,
              10,
              22,
              80,
              142,
              125,
              111,
              82,
              29,
              36,
              67,
              143,
              38,
              155,
              107,
              158,
              113,
              49,
              3,
              18,
              168,
              2,
              63,
              35,
              151,
              16,
              157,
              21,
              150,
              117,
              170,
              114,
              45,
              126,
              165,
              169,
              75,
              96,
              121,
              17,
              136,
              86,
              124,
              66,
              15,
              129,
              109,
              51,
              101,
              71,
              94,
              166,
              13,
              44,
              55,
              110,
              132,
              130,
              56,
              133,
              60,
              92,
              7,
              153,
              139,
              145,
              48,
              105,
              144,
              47,
              81,
              5,
              8,
              171,
              137,
              103,
              37,
              123,
              141,
              118,
              25,
              62,
              23,
              120,
              34,
              83,
              72
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.43",
          "12 0.27",
          "13 0.66",
          "14 0.41",
          "15 0.28",
          "16 -0.14",
          "17 0.28",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "24 0.12",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.57",
          "31 0.06",
          "4 -0.57",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "50 0.15",
          "51 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.37",
          "58 0.15",
          "59 0.15",
          "6 -0.55",
          "60 0.15",
          "7 0.06",
          "9 0.27"
        }
      },
      {
        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 { 122, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 donor",
          "6 16 18 19 21 22 24 rings",
          "6 20 25 26 27 28 29 rings",
          "6 5 7 8 9 10 12 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}