PC-Compounds ::= {
  {
    id {
      id cid 70689235
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        12,
        14,
        11,
        31,
        13,
        32,
        15,
        36,
        22,
        45,
        12,
        16,
        17,
        17,
        18,
        19,
        20,
        35,
        16,
        23,
        19,
        23,
        12,
        13,
        25,
        26,
        14,
        27,
        15,
        28,
        29,
        30,
        18,
        33,
        19,
        21,
        22,
        34,
        24,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 2,
        top 12,
        bottom 13,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 6,
        bottom 11,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 11,
        bottom 14,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 13,
        bottom 15,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 8,
        top 21,
        bottom 22,
        below 34,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 33899, 10, -4 },
              { 28601, 10, -4 },
              { 51585, 10, -4 },
              { 47167, 10, -4 },
              { -50101, 10, -4 },
              { 11166, 10, -4 },
              { -5964, 10, -4 },
              { -34729, 10, -4 },
              { -92, 10, -3 },
              { -25039, 10, -4 },
              { 31775, 10, -4 },
              { 25441, 10, -4 },
              { 46534, 10, -4 },
              { 4649, 10, -3 },
              { 47391, 10, -4 },
              { -124, 10, -4 },
              { 7145, 10, -4 },
              { -10633, 10, -4 },
              { -2348, 10, -3 },
              { -48172, 10, -4 },
              { -57897, 10, -4 },
              { -51284, 10, -4 },
              { -13828, 10, -4 },
              { -55024, 10, -4 },
              { 28542, 10, -4 },
              { 25066, 10, -4 },
              { 52633, 10, -4 },
              { 54372, 10, -4 },
              { 38883, 10, -4 },
              { 56687, 10, -4 },
              { 33875, 10, -4 },
              { 60945, 10, -4 },
              { 14144, 10, -4 },
              { -49352, 10, -4 },
              { -33008, 10, -4 },
              { 47781, 10, -4 },
              { -68156, 10, -4 },
              { -57493, 10, -4 },
              { -4445, 10, -3 },
              { -61518, 10, -4 },
              { -1545, 10, -3 },
              { -55161, 10, -4 },
              { -62662, 10, -4 },
              { -45306, 10, -4 },
              { -52256, 10, -4 }
            },
            y {
              { -7731, 10, -4 },
              { 22555, 10, -4 },
              { 16359, 10, -4 },
              { -30653, 10, -4 },
              { 893, 10, -4 },
              { -1237, 10, -4 },
              { -14537, 10, -4 },
              { -4928, 10, -4 },
              { 1884, 10, -3 },
              { 15669, 10, -4 },
              { 8943, 10, -4 },
              { 3246, 10, -4 },
              { 6628, 10, -4 },
              { -6868, 10, -4 },
              { -18641, 10, -4 },
              { 6155, 10, -4 },
              { -13586, 10, -4 },
              { -227, 10, -3 },
              { 2912, 10, -4 },
              { -106, 10, -4 },
              { -11938, 10, -4 },
              { 8661, 10, -4 },
              { 22736, 10, -4 },
              { -21102, 10, -4 },
              { 3252, 10, -4 },
              { 10515, 10, -4 },
              { 7045, 10, -4 },
              { -7658, 10, -4 },
              { -1888, 10, -3 },
              { -18271, 10, -4 },
              { 25632, 10, -4 },
              { 14261, 10, -4 },
              { -21455, 10, -4 },
              { 5861, 10, -4 },
              { -14147, 10, -4 },
              { -38006, 10, -4 },
              { -8157, 10, -4 },
              { -17986, 10, -4 },
              { 17175, 10, -4 },
              { 12518, 10, -4 },
              { 32907, 10, -4 },
              { -15511, 10, -4 },
              { -28923, 10, -4 },
              { -26042, 10, -4 },
              { 6744, 10, -4 }
            },
            z {
              { -8643, 10, -4 },
              { 10135, 10, -4 },
              { -367, 10, -3 },
              { 503, 10, -4 },
              { 23239, 10, -4 },
              { -2579, 10, -4 },
              { 2582, 10, -4 },
              { 384, 10, -4 },
              { -897, 10, -3 },
              { -6997, 10, -4 },
              { 8018, 10, -4 },
              { -4634, 10, -4 },
              { 5462, 10, -4 },
              { -1602, 10, -4 },
              { 8012, 10, -4 },
              { -4679, 10, -4 },
              { 1773, 10, -4 },
              { -1422, 10, -4 },
              { -271, 10, -3 },
              { -76, 10, -3 },
              { -1584, 10, -4 },
              { 11372, 10, -4 },
              { -9819, 10, -4 },
              { -1341, 10, -3 },
              { 1682, 10, -3 },
              { -12837, 10, -4 },
              { 14531, 10, -4 },
              { -9176, 10, -4 },
              { 14892, 10, -4 },
              { 13775, 10, -4 },
              { 17702, 10, -4 },
              { -5271, 10, -4 },
              { 4224, 10, -4 },
              { -9897, 10, -4 },
              { 425, 10, -3 },
              { 6837, 10, -4 },
              { -2448, 10, -4 },
              { 756, 10, -3 },
              { 12153, 10, -4 },
              { 10791, 10, -4 },
              { -13222, 10, -4 },
              { -2282, 10, -3 },
              { -14023, 10, -4 },
              { -12463, 10, -4 },
              { 307, 10, -2 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0436A1D300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 543211, 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 { 91971, 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 {
                  "10912923 1 18059859475864254139",
                  "12236239 1 18272651264587260703",
                  "12403259 226 18337100164756482476",
                  "12403259 415 18335415734364779716",
                  "12422481 6 18059577936468751103",
                  "12596602 18 17775566450646029795",
                  "13140716 1 18044103577480963001",
                  "13533116 47 18410571778060864434",
                  "13862211 1 18260826012276847415",
                  "14251764 18 18411414034332880458",
                  "14341114 328 17704082776314062089",
                  "14787075 74 18338233868355099157",
                  "15196674 1 18335135354414727972",
                  "15788980 27 17966970517657680399",
                  "15880784 105 18343582954096311875",
                  "17349148 13 17603309232592727887",
                  "17492 89 18265608785084646942",
                  "17844677 252 18408606928795625700",
                  "1813 80 17312824874630964276",
                  "18222031 100 17749104508684781261",
                  "20028762 73 18272363191903376927",
                  "21267235 1 18336267843497702182",
                  "21682296 61 18264773168473153499",
                  "23402539 116 18335134289652988423",
                  "23522609 53 18196683793752440364",
                  "23559900 14 17386014987289031850",
                  "23569914 152 17109557941393927799",
                  "34797466 226 16486702483922319645",
                  "350125 39 18335985247128118076",
                  "4340502 62 15841555184286288055",
                  "5104073 3 18272366455887617498",
                  "7495541 125 17703501181469752162",
                  "9996256 80 18343018891245259175"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 43966, 10, -2 },
                  { 1399, 10, -2 },
                  { 238, 10, -2 },
                  { 116, 10, -2 },
                  { 517, 10, -2 },
                  { 45, 10, -2 },
                  { 41, 10, -2 },
                  { 509, 10, -2 },
                  { 215, 10, -2 },
                  { -146, 10, -2 },
                  { -33, 10, -2 },
                  { 128, 10, -2 },
                  { -15, 10, -2 },
                  { -71, 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 { 93001, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 243, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              53,
              162,
              77,
              160,
              52,
              132,
              109,
              92,
              30,
              96,
              156,
              168,
              170,
              66,
              98,
              133,
              127,
              157,
              155,
              108,
              137,
              126,
              40,
              85,
              164,
              138,
              165,
              131,
              105,
              120,
              107,
              175,
              141,
              88,
              65,
              112,
              143,
              102,
              134,
              161,
              154,
              136,
              18,
              178,
              158,
              55,
              172,
              86,
              82,
              151,
              106,
              166,
              163,
              150,
              75,
              111,
              74,
              41,
              97,
              171,
              104,
              145,
              16,
              152,
              99,
              113,
              159,
              103,
              147,
              36,
              101,
              80,
              39,
              114,
              177,
              89,
              22,
              27,
              33,
              43,
              121,
              95,
              93,
              87,
              62,
              69,
              46,
              29,
              129,
              123,
              26,
              84,
              44,
              81,
              110,
              61,
              173,
              130,
              119,
              91,
              122,
              60,
              8,
              100,
              56,
              67,
              149,
              38,
              125,
              176,
              94,
              58,
              144,
              167,
              124,
              35,
              140,
              12,
              139,
              23,
              118,
              59,
              90,
              117,
              64,
              13,
              73,
              11,
              68,
              48,
              135,
              57,
              115,
              54,
              7,
              153,
              31,
              79,
              28,
              3,
              174,
              142,
              148,
              146,
              15,
              70,
              9,
              37,
              49,
              50,
              71,
              72,
              116,
              19,
              20,
              24,
              47,
              63,
              169,
              51,
              10,
              128,
              14,
              78,
              21,
              42,
              17,
              6,
              76,
              4,
              83,
              45,
              32,
              5,
              34,
              25,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.56",
          "10 -0.62",
          "11 0.28",
          "12 0.54",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.11",
          "17 0.04",
          "18 0.23",
          "19 0.41",
          "2 -0.68",
          "20 0.37",
          "22 0.28",
          "23 0.47",
          "3 -0.68",
          "31 0.4",
          "32 0.4",
          "33 0.15",
          "35 0.4",
          "36 0.4",
          "4 -0.68",
          "41 0.15",
          "45 0.4",
          "5 -0.68",
          "6 0.05",
          "7 -0.57",
          "8 -0.87",
          "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 { 7, 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 {
          "18",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 8 cation",
          "1 8 donor",
          "3 6 7 17 cation",
          "3 6 9 16 cation",
          "3 9 10 23 cation",
          "5 1 11 12 13 14 rings",
          "5 6 7 16 17 18 rings",
          "6 9 10 16 18 19 23 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}