PC-Compounds ::= {
  {
    id {
      id cid 46367537
    },
    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
      },
      element {
        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,
        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,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        13,
        16,
        24,
        34,
        32,
        9,
        10,
        13,
        11,
        12,
        16,
        22,
        41,
        18,
        32,
        46,
        12,
        15,
        16,
        35,
        36,
        13,
        14,
        17,
        18,
        20,
        19,
        37,
        21,
        38,
        23,
        21,
        39,
        25,
        40,
        42,
        24,
        26,
        28,
        43,
        29,
        28,
        45,
        27,
        44,
        30,
        31,
        47,
        30,
        48,
        49,
        50,
        51,
        52,
        33,
        53,
        54,
        55,
        56,
        57,
        58
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 13177, 10, -4 },
              { -19608, 10, -4 },
              { -57701, 10, -4 },
              { 73884, 10, -4 },
              { 1349, 10, -4 },
              { 24447, 10, -4 },
              { -34139, 10, -4 },
              { 50761, 10, -4 },
              { 1848, 10, -4 },
              { -10575, 10, -4 },
              { 24078, 10, -4 },
              { 13517, 10, -4 },
              { 12267, 10, -4 },
              { 35677, 10, -4 },
              { -8822, 10, -4 },
              { -21771, 10, -4 },
              { 14387, 10, -4 },
              { 48459, 10, -4 },
              { -7849, 10, -4 },
              { 3361, 10, -3 },
              { 3764, 10, -4 },
              { -46939, 10, -4 },
              { 59178, 10, -4 },
              { -58471, 10, -4 },
              { 44328, 10, -4 },
              { -47952, 10, -4 },
              { -60499, 10, -4 },
              { 57112, 10, -4 },
              { -71019, 10, -4 },
              { -72033, 10, -4 },
              { -61589, 10, -4 },
              { 62873, 10, -4 },
              { 61133, 10, -4 },
              { -56882, 10, -4 },
              { -13354, 10, -4 },
              { -8518, 10, -4 },
              { -18081, 10, -4 },
              { 23416, 10, -4 },
              { -16166, 10, -4 },
              { 23723, 10, -4 },
              { -34231, 10, -4 },
              { 4551, 10, -4 },
              { 69365, 10, -4 },
              { -3946, 10, -3 },
              { 42723, 10, -4 },
              { 4261, 10, -3 },
              { 65449, 10, -4 },
              { -80048, 10, -4 },
              { -81875, 10, -4 },
              { -71636, 10, -4 },
              { -59363, 10, -4 },
              { -54595, 10, -4 },
              { 7083, 10, -3 },
              { 54477, 10, -4 },
              { 56875, 10, -4 },
              { -65983, 10, -4 },
              { -48125, 10, -4 },
              { -55917, 10, -4 }
            },
            y {
              { 15031, 10, -4 },
              { 1238, 10, -3 },
              { -8638, 10, -4 },
              { -622, 10, -3 },
              { -2705, 10, -4 },
              { -7088, 10, -4 },
              { 1107, 10, -4 },
              { -5508, 10, -4 },
              { -13782, 10, -4 },
              { -476, 10, -4 },
              { 313, 10, -3 },
              { -15773, 10, -4 },
              { 582, 10, -3 },
              { 12338, 10, -4 },
              { -22798, 10, -4 },
              { 5213, 10, -4 },
              { -26705, 10, -4 },
              { 7865, 10, -4 },
              { -33644, 10, -4 },
              { 25738, 10, -4 },
              { -35611, 10, -4 },
              { 427, 10, -3 },
              { 16792, 10, -4 },
              { -666, 10, -4 },
              { 34666, 10, -4 },
              { 12409, 10, -4 },
              { 15614, 10, -4 },
              { 30193, 10, -4 },
              { 2538, 10, -4 },
              { 10679, 10, -4 },
              { 24322, 10, -4 },
              { -11544, 10, -4 },
              { -26246, 10, -4 },
              { -227, 10, -2 },
              { -9768, 10, -4 },
              { 6894, 10, -4 },
              { -21787, 10, -4 },
              { -28307, 10, -4 },
              { -40557, 10, -4 },
              { 29368, 10, -4 },
              { -4794, 10, -4 },
              { -44039, 10, -4 },
              { 14163, 10, -4 },
              { 16586, 10, -4 },
              { 45097, 10, -4 },
              { -11589, 10, -4 },
              { 37156, 10, -4 },
              { -1263, 10, -4 },
              { 13105, 10, -4 },
              { 23983, 10, -4 },
              { 34708, 10, -4 },
              { 21044, 10, -4 },
              { -30749, 10, -4 },
              { -2756, 10, -3 },
              { -31269, 10, -4 },
              { -26324, 10, -4 },
              { -25187, 10, -4 },
              { -27651, 10, -4 }
            },
            z {
              { 14856, 10, -4 },
              { -4741, 10, -4 },
              { 21862, 10, -4 },
              { 9089, 10, -4 },
              { 5405, 10, -4 },
              { -10207, 10, -4 },
              { 9877, 10, -4 },
              { 4571, 10, -4 },
              { -3492, 10, -4 },
              { 13502, 10, -4 },
              { -2267, 10, -4 },
              { -10953, 10, -4 },
              { 6825, 10, -4 },
              { -211, 10, -3 },
              { -4933, 10, -4 },
              { 4976, 10, -4 },
              { -19692, 10, -4 },
              { 1225, 10, -4 },
              { -13668, 10, -4 },
              { -5386, 10, -4 },
              { -21044, 10, -4 },
              { 4734, 10, -4 },
              { 1285, 10, -4 },
              { 10833, 10, -4 },
              { -5326, 10, -4 },
              { -6547, 10, -4 },
              { -1173, 10, -3 },
              { -199, 10, -3 },
              { 565, 10, -3 },
              { -5632, 10, -4 },
              { -23789, 10, -4 },
              { 8152, 10, -4 },
              { 11031, 10, -4 },
              { 19636, 10, -4 },
              { 18588, 10, -4 },
              { 2135, 10, -3 },
              { 632, 10, -4 },
              { -25542, 10, -4 },
              { -14678, 10, -4 },
              { -8074, 10, -4 },
              { 18165, 10, -4 },
              { -27844, 10, -4 },
              { 3736, 10, -4 },
              { -11761, 10, -4 },
              { -7891, 10, -4 },
              { 4383, 10, -4 },
              { -1953, 10, -4 },
              { 10353, 10, -4 },
              { -9549, 10, -4 },
              { -28136, 10, -4 },
              { -21145, 10, -4 },
              { -31555, 10, -4 },
              { 13323, 10, -4 },
              { 19609, 10, -4 },
              { 2298, 10, -4 },
              { 14752, 10, -4 },
              { 13559, 10, -4 },
              { 29338, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.16"
                },
                value sval "02C3833100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1253617, 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 { 55853, 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 {
                  "11135926 11 18060703862640931287",
                  "11578080 2 17771608321320706536",
                  "11719270 70 18202281377178435470",
                  "11991303 11 18341612684793777655",
                  "12107183 9 18412538796205661114",
                  "12128747 34 17168981175927943322",
                  "12166972 35 13334745669484387703",
                  "12422481 6 18260265278230847037",
                  "12516196 113 10737282467583912517",
                  "13782708 43 18113628892823551371",
                  "13911987 19 18130235955494646929",
                  "14117953 113 18272934891542917358",
                  "14767858 380 17561083614031208489",
                  "15131766 46 17752775907682644124",
                  "15183329 4 17847065505656914513",
                  "15849732 13 18410007707337100586",
                  "16728300 4 17899961752435110906",
                  "19319366 153 17917990547073439687",
                  "20511986 3 18199177559818506624",
                  "20715895 44 18343863316729116932",
                  "20721686 124 18337102350795129167",
                  "21781055 127 17131012909839719946",
                  "21859007 373 17895468120703777741",
                  "22149856 69 17416993697822822739",
                  "23569917 315 17989494000242002214",
                  "249057 3 18342176683531017244",
                  "2838139 119 18334286570272132437",
                  "4017518 198 17561085796671577406",
                  "4144715 1 17677061234057580713",
                  "6086070 43 17346031298521735946",
                  "6371009 1 18130504154548084792",
                  "6691757 9 17489585684418390578",
                  "77296 10 17967256398901890531"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6563, 10, -1 },
                  { 1999, 10, -2 },
                  { 383, 10, -2 },
                  { 178, 10, -2 },
                  { 992, 10, -2 },
                  { 11, 10, -1 },
                  { -26, 10, -2 },
                  { -836, 10, -2 },
                  { 443, 10, -2 },
                  { -359, 10, -2 },
                  { -209, 10, -2 },
                  { 229, 10, -2 },
                  { 94, 10, -2 },
                  { 169, 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 { 14297, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3541, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              155,
              20,
              171,
              162,
              136,
              58,
              154,
              48,
              78,
              88,
              146,
              128,
              26,
              126,
              130,
              76,
              43,
              104,
              142,
              149,
              164,
              158,
              85,
              151,
              112,
              98,
              75,
              101,
              125,
              16,
              25,
              69,
              127,
              53,
              93,
              66,
              123,
              121,
              77,
              110,
              147,
              161,
              30,
              111,
              42,
              74,
              33,
              90,
              62,
              138,
              50,
              55,
              46,
              168,
              139,
              15,
              133,
              167,
              163,
              96,
              54,
              86,
              89,
              131,
              72,
              132,
              144,
              60,
              107,
              57,
              141,
              14,
              160,
              134,
              10,
              105,
              83,
              22,
              143,
              159,
              106,
              84,
              116,
              92,
              122,
              145,
              166,
              118,
              9,
              34,
              29,
              100,
              27,
              40,
              45,
              103,
              80,
              150,
              109,
              148,
              153,
              73,
              47,
              8,
              65,
              140,
              156,
              21,
              6,
              59,
              35,
              95,
              64,
              115,
              5,
              165,
              37,
              79,
              38,
              19,
              49,
              31,
              11,
              70,
              129,
              13,
              3,
              51,
              135,
              169,
              157,
              94,
              4,
              152,
              102,
              120,
              2,
              91,
              24,
              97,
              44,
              36,
              137,
              108,
              23,
              68,
              117,
              32,
              119,
              52,
              18,
              124,
              61,
              17,
              71,
              170,
              12,
              87,
              56,
              82,
              63,
              39,
              28,
              113,
              7,
              41,
              99,
              114,
              81,
              67
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.57",
          "10 0.36",
          "11 0.36",
          "12 0.18",
          "13 0.63",
          "14 0.09",
          "15 -0.15",
          "16 0.57",
          "17 -0.15",
          "18 0.12",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.12",
          "23 -0.15",
          "24 0.08",
          "25 -0.15",
          "26 -0.15",
          "27 -0.14",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "31 0.14",
          "32 0.57",
          "33 0.06",
          "34 0.28",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.37",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.48",
          "6 -0.63",
          "7 -0.55",
          "8 -0.55",
          "9 0.12"
        }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "6 14 18 20 23 25 28 rings",
          "6 22 24 26 27 29 30 rings",
          "6 5 6 9 11 12 13 rings",
          "6 9 12 15 17 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 10
    }
  }
}