PC-Compounds ::= {
  {
    id {
      id cid 19686845
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        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,
        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,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        18,
        22,
        16,
        17,
        19,
        28,
        26,
        31,
        25,
        26,
        12,
        13,
        16,
        14,
        15,
        17,
        16,
        18,
        40,
        25,
        29,
        30,
        14,
        32,
        33,
        15,
        34,
        35,
        36,
        37,
        38,
        39,
        19,
        20,
        23,
        21,
        26,
        22,
        24,
        25,
        27,
        41,
        42,
        43,
        44,
        28,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        double,
        double,
        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,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -1631, 10, -3 },
              { -1379, 10, -4 },
              { 5266, 10, -3 },
              { 55963, 10, -4 },
              { -24508, 10, -4 },
              { -2593, 10, -3 },
              { -46169, 10, -4 },
              { 9814, 10, -4 },
              { 36627, 10, -4 },
              { -11182, 10, -4 },
              { -40735, 10, -4 },
              { 16867, 10, -4 },
              { 14447, 10, -4 },
              { 31897, 10, -4 },
              { 29531, 10, -4 },
              { -967, 10, -4 },
              { 47124, 10, -4 },
              { -19415, 10, -4 },
              { 51364, 10, -4 },
              { -2992, 10, -3 },
              { -35496, 10, -4 },
              { -2904, 10, -3 },
              { 51654, 10, -4 },
              { -46923, 10, -4 },
              { -31567, 10, -4 },
              { -34447, 10, -4 },
              { 5676, 10, -3 },
              { 59225, 10, -4 },
              { -43627, 10, -4 },
              { -47996, 10, -4 },
              { -28321, 10, -4 },
              { 13357, 10, -4 },
              { 14738, 10, -4 },
              { 12058, 10, -4 },
              { 9308, 10, -4 },
              { 3433, 10, -3 },
              { 3716, 10, -3 },
              { 32734, 10, -4 },
              { 31983, 10, -4 },
              { -15295, 10, -4 },
              { 48572, 10, -4 },
              { -45312, 10, -4 },
              { -48391, 10, -4 },
              { -562, 10, -2 },
              { 58431, 10, -4 },
              { 63083, 10, -4 },
              { -4129, 10, -3 },
              { -54259, 10, -4 },
              { -37757, 10, -4 },
              { -58723, 10, -4 },
              { -459, 10, -2 },
              { -45221, 10, -4 },
              { -35776, 10, -4 },
              { -32193, 10, -4 },
              { -19426, 10, -4 }
            },
            y {
              { -6966, 10, -4 },
              { 2549, 10, -3 },
              { -1302, 10, -3 },
              { 3377, 10, -4 },
              { 32705, 10, -4 },
              { -33834, 10, -4 },
              { 25569, 10, -4 },
              { 9817, 10, -4 },
              { 2535, 10, -4 },
              { 18993, 10, -4 },
              { -32357, 10, -4 },
              { 1862, 10, -4 },
              { 8524, 10, -4 },
              { 4237, 10, -4 },
              { 10748, 10, -4 },
              { 17378, 10, -4 },
              { -6421, 10, -4 },
              { 9335, 10, -4 },
              { -7736, 10, -4 },
              { 10475, 10, -4 },
              { -2202, 10, -4 },
              { -12548, 10, -4 },
              { -18577, 10, -4 },
              { -4046, 10, -4 },
              { -26586, 10, -4 },
              { 23202, 10, -4 },
              { -13819, 10, -4 },
              { -409, 10, -4 },
              { -46638, 10, -4 },
              { -24685, 10, -4 },
              { 45595, 10, -4 },
              { 3364, 10, -4 },
              { -8635, 10, -4 },
              { -1632, 10, -4 },
              { 15597, 10, -4 },
              { 14513, 10, -4 },
              { -2501, 10, -4 },
              { 8644, 10, -4 },
              { 21204, 10, -4 },
              { 28295, 10, -4 },
              { -28659, 10, -4 },
              { 1494, 10, -4 },
              { -14542, 10, -4 },
              { -502, 10, -4 },
              { -19456, 10, -4 },
              { 7414, 10, -4 },
              { -50908, 10, -4 },
              { -48022, 10, -4 },
              { -51824, 10, -4 },
              { -26166, 10, -4 },
              { -13996, 10, -4 },
              { -28482, 10, -4 },
              { 50109, 10, -4 },
              { 44733, 10, -4 },
              { 51948, 10, -4 }
            },
            z {
              { -7228, 10, -4 },
              { -32531, 10, -4 },
              { -1597, 10, -3 },
              { 13059, 10, -4 },
              { 1179, 10, -3 },
              { 11935, 10, -4 },
              { 14138, 10, -4 },
              { -14626, 10, -4 },
              { -9895, 10, -4 },
              { -886, 10, -3 },
              { -5795, 10, -4 },
              { -24608, 10, -4 },
              { -862, 10, -4 },
              { -23682, 10, -4 },
              { 65, 10, -4 },
              { -17844, 10, -4 },
              { -7156, 10, -4 },
              { -3006, 10, -4 },
              { 6737, 10, -4 },
              { 5831, 10, -4 },
              { 9181, 10, -4 },
              { 2774, 10, -4 },
              { 152, 10, -2 },
              { 1848, 10, -3 },
              { 3456, 10, -4 },
              { 10875, 10, -4 },
              { 27512, 10, -4 },
              { 25697, 10, -4 },
              { -5495, 10, -4 },
              { -159, 10, -2 },
              { 16729, 10, -4 },
              { -34841, 10, -4 },
              { -22191, 10, -4 },
              { 2489, 10, -4 },
              { 5728, 10, -4 },
              { -26637, 10, -4 },
              { -30508, 10, -4 },
              { 1027, 10, -3 },
              { -2146, 10, -4 },
              { -8534, 10, -4 },
              { 12826, 10, -4 },
              { 27789, 10, -4 },
              { 21219, 10, -4 },
              { 13867, 10, -4 },
              { 36575, 10, -4 },
              { 32067, 10, -4 },
              { -1529, 10, -3 },
              { -333, 10, -3 },
              { 2121, 10, -4 },
              { -14337, 10, -4 },
              { -15538, 10, -4 },
              { -25779, 10, -4 },
              { 10117, 10, -4 },
              { 26924, 10, -4 },
              { 16863, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "012C65BD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 993758, 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 { 45674, 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 {
                  "10319688 67 18200880570085849129",
                  "10319688 77 17822278137132131388",
                  "10319926 262 18201724999052056014",
                  "10622 236 18115592689495098727",
                  "10928967 22 17676487203647717890",
                  "11135926 11 16154292614597381702",
                  "12422481 6 17680152871981845816",
                  "12633257 1 18273224100764360120",
                  "12977781 61 17608892647212784412",
                  "13583140 156 17060328626724713766",
                  "13828863 39 12319189476413554703",
                  "14068700 675 18263633125650208719",
                  "14950920 106 18339063935810941448",
                  "15250474 111 18333449867783122418",
                  "15484559 13 14716454330476242932",
                  "15537594 2 17313966121030766460",
                  "16728300 4 17749969782103554369",
                  "17857418 61 18186792613081859994",
                  "18470217 77 17846207869807839369",
                  "19315092 285 18192139602536075712",
                  "20554085 129 18054507998644351737",
                  "21033648 29 17985559853227549529",
                  "21304303 282 18198049293421730901",
                  "21458453 9 17631728408499334008",
                  "21703447 108 18055070123203993841",
                  "22393880 68 11818991877415546776",
                  "23559900 14 17843988973770465540",
                  "3459 110 17703497904710294704",
                  "376196 1 16554533288833309673",
                  "44880168 125 18265057920900307950",
                  "57035037 87 15051741898355167555",
                  "57527295 17 17545614804532064335",
                  "613672 6 18058171815990091455",
                  "6636798 310 18195497429512017202",
                  "7064713 232 18265055739029846042"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59639, 10, -2 },
                  { 14, 10, 0 },
                  { 467, 10, -2 },
                  { 29, 10, -1 },
                  { 1668, 10, -2 },
                  { 74, 10, -2 },
                  { 63, 10, -2 },
                  { 938, 10, -2 },
                  { -793, 10, -2 },
                  { -932, 10, -2 },
                  { -68, 10, -2 },
                  { 231, 10, -2 },
                  { -141, 10, -2 },
                  { -408, 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 { 1238397, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3441, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              99,
              64,
              10,
              21,
              30,
              20,
              92,
              15,
              57,
              103,
              60,
              84,
              97,
              135,
              124,
              147,
              91,
              68,
              114,
              61,
              137,
              46,
              7,
              148,
              94,
              98,
              5,
              118,
              122,
              56,
              111,
              132,
              79,
              35,
              36,
              51,
              117,
              134,
              81,
              121,
              14,
              85,
              9,
              89,
              144,
              38,
              127,
              82,
              2,
              104,
              12,
              75,
              142,
              40,
              63,
              77,
              131,
              119,
              48,
              72,
              3,
              95,
              87,
              78,
              74,
              47,
              53,
              73,
              120,
              115,
              136,
              62,
              69,
              86,
              126,
              44,
              32,
              107,
              27,
              139,
              6,
              67,
              108,
              101,
              42,
              23,
              105,
              59,
              145,
              39,
              93,
              16,
              106,
              116,
              100,
              11,
              29,
              109,
              34,
              65,
              4,
              138,
              113,
              24,
              123,
              76,
              133,
              25,
              110,
              8,
              37,
              41,
              43,
              26,
              22,
              130,
              17,
              143,
              90,
              19,
              33,
              146,
              66,
              49,
              125,
              18,
              71,
              45,
              112,
              50,
              80,
              70,
              141,
              128,
              52,
              102,
              13,
              58,
              28,
              96,
              88,
              83,
              31,
              55,
              140,
              54,
              129
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.08",
          "10 -0.49",
          "11 -0.66",
          "12 0.3",
          "13 0.3",
          "14 0.3",
          "15 0.3",
          "16 0.5",
          "17 0.71",
          "18 0.1",
          "19 0.05",
          "2 -0.38",
          "20 -0.09",
          "21 -0.18",
          "22 -0.05",
          "23 -0.15",
          "24 0.18",
          "25 0.71",
          "26 0.81",
          "27 -0.15",
          "28 -0.01",
          "29 0.3",
          "3 -0.57",
          "30 0.3",
          "31 0.28",
          "4 -0.28",
          "40 0.37",
          "41 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.43",
          "6 -0.57",
          "7 -0.57",
          "8 -0.66",
          "9 -0.66"
        }
      },
      {
        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 { 102, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 10 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 1 18 20 21 22 rings",
          "5 4 19 23 27 28 rings",
          "6 8 9 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}