PC-Compounds ::= {
  {
    id {
      id cid 45269044
    },
    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
      },
      element {
        cl,
        cl,
        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,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        24,
        25,
        9,
        9,
        11,
        34,
        8,
        18,
        36,
        7,
        9,
        10,
        29,
        8,
        12,
        15,
        30,
        31,
        32,
        13,
        14,
        16,
        33,
        19,
        21,
        20,
        22,
        17,
        35,
        17,
        37,
        38,
        24,
        25,
        23,
        39,
        23,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        26,
        27,
        28,
        48,
        28,
        49,
        50
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 9,
        bottom 10,
        below 29,
        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
        },
        conformers {
          {
            x {
              { -7465, 10, -4 },
              { -47208, 10, -4 },
              { 25244, 10, -4 },
              { 1788, 10, -3 },
              { -21353, 10, -4 },
              { 2138, 10, -4 },
              { -6432, 10, -4 },
              { -17654, 10, -4 },
              { 16456, 10, -4 },
              { 2037, 10, -4 },
              { 29385, 10, -4 },
              { -2926, 10, -4 },
              { 34549, 10, -4 },
              { 35688, 10, -4 },
              { -25371, 10, -4 },
              { -10642, 10, -4 },
              { -21865, 10, -4 },
              { -27903, 10, -4 },
              { 46018, 10, -4 },
              { 47157, 10, -4 },
              { 28022, 10, -4 },
              { 3039, 10, -3 },
              { 52322, 10, -4 },
              { -22355, 10, -4 },
              { -39943, 10, -4 },
              { -28847, 10, -4 },
              { -46436, 10, -4 },
              { -40887, 10, -4 },
              { -1821, 10, -4 },
              { 7879, 10, -4 },
              { -8178, 10, -4 },
              { 6404, 10, -4 },
              { 5785, 10, -4 },
              { 10869, 10, -4 },
              { -34192, 10, -4 },
              { -21745, 10, -4 },
              { -791, 10, -3 },
              { -27879, 10, -4 },
              { 50173, 10, -4 },
              { 52195, 10, -4 },
              { 33974, 10, -4 },
              { 26855, 10, -4 },
              { 18205, 10, -4 },
              { 33596, 10, -4 },
              { 19449, 10, -4 },
              { 34151, 10, -4 },
              { 61253, 10, -4 },
              { -24661, 10, -4 },
              { -55825, 10, -4 },
              { -45943, 10, -4 }
            },
            y {
              { -13243, 10, -4 },
              { -4064, 10, -4 },
              { 22055, 10, -4 },
              { 85, 10, -4 },
              { 2049, 10, -4 },
              { 16613, 10, -4 },
              { 21156, 10, -4 },
              { 13882, 10, -4 },
              { 13481, 10, -4 },
              { 2697, 10, -3 },
              { -6377, 10, -4 },
              { 3282, 10, -3 },
              { -17305, 10, -4 },
              { -1891, 10, -4 },
              { 18271, 10, -4 },
              { 3721, 10, -3 },
              { 29935, 10, -4 },
              { -9672, 10, -4 },
              { -23747, 10, -4 },
              { -8332, 10, -4 },
              { -22344, 10, -4 },
              { 9782, 10, -4 },
              { -19261, 10, -4 },
              { -17511, 10, -4 },
              { -13451, 10, -4 },
              { -29132, 10, -4 },
              { -2507, 10, -3 },
              { -3291, 10, -3 },
              { 745, 10, -3 },
              { 23361, 10, -4 },
              { 28896, 10, -4 },
              { 36545, 10, -4 },
              { 38642, 10, -4 },
              { -6201, 10, -4 },
              { 128, 10, -2 },
              { 3321, 10, -4 },
              { 46289, 10, -4 },
              { 33361, 10, -4 },
              { -3228, 10, -3 },
              { -4941, 10, -4 },
              { -30174, 10, -4 },
              { -14266, 10, -4 },
              { -26616, 10, -4 },
              { 9298, 10, -4 },
              { 9938, 10, -4 },
              { 19177, 10, -4 },
              { -24274, 10, -4 },
              { -35354, 10, -4 },
              { -28158, 10, -4 },
              { -41957, 10, -4 }
            },
            z {
              { 16196, 10, -4 },
              { -20087, 10, -4 },
              { -10237, 10, -4 },
              { -6269, 10, -4 },
              { -5792, 10, -4 },
              { -14669, 10, -4 },
              { -2988, 10, -4 },
              { 972, 10, -4 },
              { -10166, 10, -4 },
              { -25943, 10, -4 },
              { -1612, 10, -4 },
              { 3809, 10, -4 },
              { -8576, 10, -4 },
              { 9992, 10, -4 },
              { 11731, 10, -4 },
              { 14568, 10, -4 },
              { 18529, 10, -4 },
              { -1584, 10, -4 },
              { -3934, 10, -4 },
              { 14635, 10, -4 },
              { -21041, 10, -4 },
              { 17676, 10, -4 },
              { 7672, 10, -4 },
              { 8532, 10, -4 },
              { -7526, 10, -4 },
              { 12706, 10, -4 },
              { -3354, 10, -4 },
              { 6762, 10, -4 },
              { -19168, 10, -4 },
              { -34484, 10, -4 },
              { -29406, 10, -4 },
              { -22902, 10, -4 },
              { 939, 10, -4 },
              { -10128, 10, -4 },
              { 14953, 10, -4 },
              { -15875, 10, -4 },
              { 19866, 10, -4 },
              { 26899, 10, -4 },
              { -923, 10, -3 },
              { 23649, 10, -4 },
              { -25866, 10, -4 },
              { -28344, 10, -4 },
              { -18747, 10, -4 },
              { 28151, 10, -4 },
              { 1793, 10, -3 },
              { 13533, 10, -4 },
              { 11286, 10, -4 },
              { 20575, 10, -4 },
              { -7878, 10, -4 },
              { 10011, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.04.19"
                },
                value sval "02B2C03400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1146156, 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 { 40596, 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 {
                  "10483366 6 17679559174784814741",
                  "1100329 8 18338525153575184457",
                  "11552529 35 18268426846170695058",
                  "11578080 2 15553074124358789329",
                  "12166972 35 17385439942592407630",
                  "12363563 72 18335145314370281038",
                  "12422481 6 17914927295405308027",
                  "12553582 1 18057896937871461815",
                  "12596599 1 18334862679815203742",
                  "12633257 1 18197215846037545808",
                  "12788726 201 18339092561044989995",
                  "13004483 165 18202273723831121967",
                  "13009979 54 18337685160528847856",
                  "131258 38 17107110840927397451",
                  "133893 2 17533242940022974996",
                  "13583140 156 16844995811433580674",
                  "14178342 30 18268717108365974798",
                  "14251757 17 17750223876315761479",
                  "14341114 328 15410613739257297054",
                  "14856354 85 18127979599231922052",
                  "14866123 147 18123473778526464051",
                  "15420108 30 17545884824324847777",
                  "17974551 9 17558829473381076512",
                  "18603816 31 16159579925307829602",
                  "20505436 4 17253778905576546533",
                  "20600515 1 17970603337918924784",
                  "20775530 9 18334863860767926698",
                  "21421861 104 18125176067445015801",
                  "23419403 2 17976785951989785565",
                  "23557571 272 18342447128066458619",
                  "23559900 14 18261384598316298542",
                  "23572383 38 18338502127664868047",
                  "3027735 51 17972861589116211407",
                  "345986 75 17914638265438575651",
                  "4280585 95 17967802843717674054",
                  "508706 21 18198633133421197198",
                  "57527295 17 17911522309915550549",
                  "6004065 56 17985245599239407111",
                  "602551 16 18192436260612600226",
                  "613672 6 18342451569210829359"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56414, 10, -2 },
                  { 975, 10, -2 },
                  { 468, 10, -2 },
                  { 212, 10, -2 },
                  { 438, 10, -2 },
                  { 182, 10, -2 },
                  { -58, 10, -2 },
                  { -1022, 10, -2 },
                  { 29, 10, -2 },
                  { -29, 10, -1 },
                  { 87, 10, -2 },
                  { 4, 10, -2 },
                  { 76, 10, -2 },
                  { -9, 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 { 1196812, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 316, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.04.19"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              29,
              106,
              88,
              98,
              13,
              59,
              78,
              37,
              84,
              72,
              104,
              92,
              89,
              108,
              47,
              75,
              110,
              30,
              100,
              28,
              27,
              35,
              64,
              105,
              85,
              52,
              91,
              17,
              80,
              45,
              65,
              109,
              94,
              57,
              55,
              76,
              103,
              83,
              34,
              107,
              40,
              21,
              38,
              58,
              77,
              95,
              82,
              50,
              99,
              42,
              16,
              41,
              49,
              93,
              18,
              15,
              48,
              20,
              71,
              26,
              69,
              23,
              67,
              66,
              19,
              32,
              56,
              74,
              51,
              68,
              24,
              43,
              25,
              63,
              86,
              7,
              87,
              8,
              90,
              14,
              44,
              22,
              73,
              79,
              62,
              60,
              53,
              6,
              10,
              61,
              2,
              54,
              46,
              70,
              39,
              4,
              31,
              97,
              36,
              11,
              33,
              96,
              9,
              81,
              12,
              101,
              5,
              3,
              102
            }
          }
        }
      }
    },
    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 -0.18",
          "11 0.12",
          "12 -0.15",
          "13 -0.14",
          "14 -0.14",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.1",
          "19 -0.15",
          "2 -0.18",
          "20 -0.15",
          "21 0.14",
          "22 0.14",
          "23 -0.15",
          "24 0.18",
          "25 0.18",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.57",
          "33 0.15",
          "34 0.37",
          "35 0.15",
          "36 0.4",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.55",
          "40 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.6",
          "50 0.15",
          "6 0.2",
          "7 -0.14",
          "8 0.1",
          "9 0.57"
        }
      },
      {
        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 { 6, 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 {
          "8",
          "1 10 hydrophobe",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "6 11 13 14 19 20 23 rings",
          "6 18 24 25 26 27 28 rings",
          "6 7 8 12 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}