PC-Compounds ::= {
  {
    id {
      id cid 18893764
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        28,
        28,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        12,
        17,
        14,
        15,
        20,
        25,
        24,
        31,
        20,
        29,
        32,
        27,
        14,
        15,
        16,
        17,
        22,
        23,
        27,
        44,
        13,
        14,
        33,
        15,
        34,
        35,
        36,
        37,
        38,
        18,
        19,
        20,
        21,
        39,
        22,
        40,
        41,
        24,
        26,
        28,
        27,
        42,
        43,
        30,
        45,
        29,
        46,
        30,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 14,
        below 33,
        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
        },
        conformers {
          {
            x {
              { 18811, 10, -4 },
              { 718, 10, -4 },
              { -6891, 10, -4 },
              { 2188, 10, -3 },
              { -19023, 10, -4 },
              { 18328, 10, -4 },
              { -56246, 10, -4 },
              { -5335, 10, -4 },
              { -6587, 10, -4 },
              { 44569, 10, -4 },
              { -8145, 10, -4 },
              { 15706, 10, -4 },
              { 13659, 10, -4 },
              { 2603, 10, -4 },
              { -1171, 10, -4 },
              { -20574, 10, -4 },
              { 34396, 10, -4 },
              { 35579, 10, -4 },
              { 48004, 10, -4 },
              { 24535, 10, -4 },
              { 58714, 10, -4 },
              { 56495, 10, -4 },
              { -20365, 10, -4 },
              { -25565, 10, -4 },
              { 11185, 10, -4 },
              { -2722, 10, -3 },
              { -1708, 10, -4 },
              { -37622, 10, -4 },
              { -44479, 10, -4 },
              { -39277, 10, -4 },
              { -22246, 10, -4 },
              { -62728, 10, -4 },
              { 23753, 10, -4 },
              { 18538, 10, -4 },
              { 17107, 10, -4 },
              { -2124, 10, -3 },
              { -26132, 10, -4 },
              { -24797, 10, -4 },
              { 49517, 10, -4 },
              { 68491, 10, -4 },
              { 64521, 10, -4 },
              { 13279, 10, -4 },
              { 10478, 10, -4 },
              { -3692, 10, -4 },
              { -23858, 10, -4 },
              { -41683, 10, -4 },
              { -4408, 10, -3 },
              { -32728, 10, -4 },
              { -20305, 10, -4 },
              { -15928, 10, -4 },
              { -71926, 10, -4 },
              { -65693, 10, -4 },
              { -56638, 10, -4 }
            },
            y {
              { -10829, 10, -4 },
              { -37506, 10, -4 },
              { -17674, 10, -4 },
              { 21624, 10, -4 },
              { 17101, 10, -4 },
              { 21554, 10, -4 },
              { -6221, 10, -4 },
              { 20181, 10, -4 },
              { -28341, 10, -4 },
              { -13656, 10, -4 },
              { 20818, 10, -4 },
              { -2496, 10, -3 },
              { -20677, 10, -4 },
              { -31265, 10, -4 },
              { -21728, 10, -4 },
              { -32057, 10, -4 },
              { -4764, 10, -4 },
              { 8123, 10, -4 },
              { 12144, 10, -4 },
              { 17617, 10, -4 },
              { 3281, 10, -4 },
              { -9389, 10, -4 },
              { 1396, 10, -3 },
              { 12236, 10, -4 },
              { 30981, 10, -4 },
              { 8902, 10, -4 },
              { 23333, 10, -4 },
              { 5453, 10, -4 },
              { 395, 10, -4 },
              { 2119, 10, -4 },
              { 30374, 10, -4 },
              { -11128, 10, -4 },
              { -32323, 10, -4 },
              { -27773, 10, -4 },
              { -10597, 10, -4 },
              { -42926, 10, -4 },
              { -28798, 10, -4 },
              { -27497, 10, -4 },
              { 22153, 10, -4 },
              { 6201, 10, -4 },
              { -16676, 10, -4 },
              { 36827, 10, -4 },
              { 38061, 10, -4 },
              { 24154, 10, -4 },
              { 98, 10, -2 },
              { 409, 10, -3 },
              { -157, 10, -3 },
              { 30971, 10, -4 },
              { 37524, 10, -4 },
              { 32947, 10, -4 },
              { -1611, 10, -3 },
              { -2967, 10, -4 },
              { -18666, 10, -4 }
            },
            z {
              { -13605, 10, -4 },
              { -16911, 10, -4 },
              { 24137, 10, -4 },
              { 10938, 10, -4 },
              { -23028, 10, -4 },
              { -11805, 10, -4 },
              { -458, 10, -3 },
              { 26038, 10, -4 },
              { 3308, 10, -4 },
              { -7718, 10, -4 },
              { 2697, 10, -4 },
              { -2611, 10, -4 },
              { 1188, 10, -3 },
              { -6554, 10, -4 },
              { 14117, 10, -4 },
              { 236, 10, -3 },
              { -7246, 10, -4 },
              { -2294, 10, -4 },
              { 2479, 10, -4 },
              { -1861, 10, -4 },
              { 2161, 10, -4 },
              { -299, 10, -3 },
              { 724, 10, -4 },
              { -12104, 10, -4 },
              { 12676, 10, -4 },
              { 11769, 10, -4 },
              { 14746, 10, -4 },
              { -13887, 10, -4 },
              { -2843, 10, -4 },
              { 9985, 10, -4 },
              { -27122, 10, -4 },
              { 7145, 10, -4 },
              { -3498, 10, -4 },
              { 18661, 10, -4 },
              { 14312, 10, -4 },
              { 132, 10, -3 },
              { 11182, 10, -4 },
              { -6642, 10, -4 },
              { 6438, 10, -4 },
              { 5819, 10, -4 },
              { -3462, 10, -4 },
              { 21694, 10, -4 },
              { 4342, 10, -4 },
              { -5821, 10, -4 },
              { 21998, 10, -4 },
              { -23879, 10, -4 },
              { 18984, 10, -4 },
              { -30217, 10, -4 },
              { -19065, 10, -4 },
              { -35668, 10, -4 },
              { 3908, 10, -4 },
              { 13821, 10, -4 },
              { 12249, 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 "01204BC400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1021495, 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 { 55828, 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 {
                  "108634 29 18341624702560385190",
                  "11421498 54 16773524269683234355",
                  "11578080 2 17057791087364291450",
                  "12156800 1 17833503051614155906",
                  "12422481 6 17975159804979516995",
                  "12597179 24 17698421549893818288",
                  "12838863 1 18341324522864281522",
                  "13402501 40 18410295834548148779",
                  "14040221 97 18048598411608428244",
                  "15324884 4 17898555721818486729",
                  "15975801 100 17967797354290631572",
                  "17492 54 18408037394820525803",
                  "19930381 70 18200322013351103975",
                  "20028762 73 18060421279320299558",
                  "20429585 67 18271812293854157811",
                  "20764821 26 18127691754122417856",
                  "22393880 68 17971189218934653502",
                  "238 59 18119778418671494349",
                  "3383291 50 18342735175266986354",
                  "35225 105 17975941527001072556",
                  "3524813 1 18334576849625591047",
                  "392239 28 18200326510503648915",
                  "463206 1 18272652393678252385",
                  "469060 322 17751383835165757275",
                  "484989 97 18265904738016473451",
                  "508706 21 17750246823819524383",
                  "58260988 393 15195297391113156122",
                  "6287921 2 17698452018011825450",
                  "6669772 16 18267849757211575888"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60637, 10, -2 },
                  { 1054, 10, -2 },
                  { 426, 10, -2 },
                  { 201, 10, -2 },
                  { 5, 10, -1 },
                  { 157, 10, -2 },
                  { 12, 10, -2 },
                  { 39, 10, -2 },
                  { 93, 10, -2 },
                  { -21, 10, -2 },
                  { 29, 10, -2 },
                  { -122, 10, -2 },
                  { -99, 10, -2 },
                  { 154, 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 { 1281083, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3423, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              75,
              11,
              77,
              31,
              18,
              25,
              46,
              21,
              167,
              60,
              86,
              22,
              45,
              50,
              133,
              128,
              151,
              41,
              32,
              72,
              53,
              108,
              95,
              33,
              87,
              37,
              42,
              28,
              20,
              118,
              55,
              6,
              82,
              14,
              7,
              19,
              2,
              166,
              34,
              119,
              129,
              49,
              62,
              147,
              65,
              17,
              48,
              29,
              23,
              5,
              8,
              141,
              80,
              155,
              168,
              9,
              106,
              140,
              36,
              64,
              52,
              90,
              163,
              123,
              59,
              111,
              13,
              58,
              74,
              38,
              79,
              56,
              12,
              44,
              27,
              16,
              149,
              78,
              66,
              100,
              81,
              85,
              61,
              154,
              35,
              101,
              63,
              142,
              4,
              68,
              51,
              110,
              158,
              121,
              150,
              105,
              103,
              57,
              161,
              165,
              125,
              54,
              24,
              157,
              69,
              76,
              162,
              71,
              107,
              47,
              91,
              70,
              152,
              144,
              131,
              84,
              139,
              153,
              104,
              117,
              113,
              30,
              3,
              40,
              93,
              43,
              137,
              39,
              116,
              156,
              109,
              160,
              102,
              10,
              164,
              120,
              138,
              134,
              15,
              159,
              143,
              148,
              146,
              122,
              97,
              94,
              124,
              73,
              26,
              88,
              89,
              115,
              132,
              126,
              92,
              130,
              114,
              99,
              127,
              145,
              112,
              135,
              96,
              98,
              67,
              83,
              136
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.33",
          "10 -0.62",
          "11 -0.55",
          "12 0.29",
          "13 0.06",
          "14 0.57",
          "15 0.57",
          "16 0.3",
          "17 0.41",
          "18 0.09",
          "19 -0.15",
          "2 -0.57",
          "20 0.63",
          "21 -0.15",
          "22 0.16",
          "23 0.12",
          "24 0.08",
          "25 0.34",
          "26 -0.15",
          "27 0.57",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 -0.15",
          "31 0.28",
          "32 0.28",
          "39 0.15",
          "4 -0.43",
          "40 0.15",
          "41 0.15",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.36",
          "6 -0.57",
          "7 -0.36",
          "8 -0.57",
          "9 -0.42"
        }
      },
      {
        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 { 106, 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 10 acceptor",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "5 9 12 13 14 15 rings",
          "6 10 17 18 19 21 22 rings",
          "6 23 24 26 28 29 30 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}