PC-Compounds ::= {
  {
    id {
      id cid 60190933
    },
    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 {
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        3,
        4,
        5,
        15,
        11,
        35,
        8,
        9,
        13,
        8,
        9,
        10,
        26,
        11,
        27,
        13,
        28,
        12,
        14,
        29,
        30,
        16,
        17,
        18,
        31,
        32,
        33,
        34,
        19,
        36,
        20,
        21,
        19,
        37,
        38,
        22,
        39,
        23,
        40,
        24,
        41,
        24,
        42,
        25,
        43,
        44,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 9,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 7,
        bottom 11,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 7,
        bottom 13,
        below 28,
        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 {
              { -40458, 10, -4 },
              { -10719, 10, -4 },
              { -37756, 10, -4 },
              { -49322, 10, -4 },
              { -2553, 10, -3 },
              { -922, 10, -3 },
              { -4886, 10, -4 },
              { -1827, 10, -3 },
              { -12468, 10, -4 },
              { 1826, 10, -4 },
              { -20656, 10, -4 },
              { 15475, 10, -4 },
              { -10666, 10, -4 },
              { -6098, 10, -4 },
              { -46058, 10, -4 },
              { 212, 10, -2 },
              { 23886, 10, -4 },
              { -374, 10, -4 },
              { 13275, 10, -4 },
              { 25706, 10, -4 },
              { 3017, 10, -3 },
              { 33811, 10, -4 },
              { 38276, 10, -4 },
              { 40096, 10, -4 },
              { 48763, 10, -4 },
              { 217, 10, -3 },
              { -21246, 10, -4 },
              { -11517, 10, -4 },
              { -30452, 10, -4 },
              { -19942, 10, -4 },
              { -1679, 10, -3 },
              { -56063, 10, -4 },
              { -39324, 10, -4 },
              { -46499, 10, -4 },
              { -12522, 10, -4 },
              { 31822, 10, -4 },
              { -6551, 10, -4 },
              { 17728, 10, -4 },
              { 20938, 10, -4 },
              { 28846, 10, -4 },
              { 35146, 10, -4 },
              { 43101, 10, -4 },
              { 53537, 10, -4 },
              { 56794, 10, -4 },
              { 42798, 10, -4 }
            },
            y {
              { -10032, 10, -4 },
              { -15595, 10, -4 },
              { -23202, 10, -4 },
              { -8019, 10, -4 },
              { -2284, 10, -4 },
              { 708, 10, -3 },
              { -769, 10, -4 },
              { -2134, 10, -4 },
              { -5966, 10, -4 },
              { 13232, 10, -4 },
              { -14675, 10, -4 },
              { 14559, 10, -4 },
              { 1276, 10, -4 },
              { 24593, 10, -4 },
              { 241, 10, -4 },
              { 27246, 10, -4 },
              { 2913, 10, -4 },
              { 37282, 10, -4 },
              { 38608, 10, -4 },
              { -2545, 10, -4 },
              { -286, 10, -3 },
              { -13772, 10, -4 },
              { -14088, 10, -4 },
              { -19543, 10, -4 },
              { -31546, 10, -4 },
              { -8348, 10, -4 },
              { 6495, 10, -4 },
              { -16829, 10, -4 },
              { -14486, 10, -4 },
              { -23739, 10, -4 },
              { 24035, 10, -4 },
              { -3112, 10, -4 },
              { -836, 10, -4 },
              { 106, 10, -2 },
              { -23713, 10, -4 },
              { 28474, 10, -4 },
              { 46132, 10, -4 },
              { 48487, 10, -4 },
              { 1855, 10, -4 },
              { 126, 10, -3 },
              { -17934, 10, -4 },
              { -18508, 10, -4 },
              { -31539, 10, -4 },
              { -31767, 10, -4 },
              { -40668, 10, -4 }
            },
            z {
              { 36, 10, -2 },
              { -31116, 10, -4 },
              { 8919, 10, -4 },
              { -7642, 10, -4 },
              { 28, 10, -3 },
              { 2917, 10, -3 },
              { -5494, 10, -4 },
              { -12921, 10, -4 },
              { 6822, 10, -4 },
              { -4418, 10, -4 },
              { -2098, 10, -3 },
              { -1869, 10, -4 },
              { 19228, 10, -4 },
              { -6059, 10, -4 },
              { 16932, 10, -4 },
              { -959, 10, -4 },
              { -132, 10, -4 },
              { -5151, 10, -4 },
              { -2601, 10, -4 },
              { 12576, 10, -4 },
              { -11166, 10, -4 },
              { 1425, 10, -3 },
              { -9492, 10, -4 },
              { 3216, 10, -4 },
              { 5005, 10, -4 },
              { -917, 10, -3 },
              { -1898, 10, -3 },
              { 81, 10, -2 },
              { -25851, 10, -4 },
              { -14879, 10, -4 },
              { -7792, 10, -4 },
              { 19762, 10, -4 },
              { 25441, 10, -4 },
              { 13517, 10, -4 },
              { -36155, 10, -4 },
              { 1028, 10, -4 },
              { -6365, 10, -4 },
              { -1878, 10, -4 },
              { 21298, 10, -4 },
              { -21143, 10, -4 },
              { 242, 10, -2 },
              { -18169, 10, -4 },
              { 14863, 10, -4 },
              { -2439, 10, -4 },
              { 4003, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "039670D500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 677316, 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 { 40615, 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 {
                  "10369192 42 17171810481524593300",
                  "11578080 2 17701224093110804617",
                  "11640471 11 17698458950310749361",
                  "12107183 9 18339373963766814985",
                  "12363563 72 18334857178247142082",
                  "12422481 6 17914070711158860857",
                  "12553582 1 18411974767840772598",
                  "12633257 1 18337402586531230355",
                  "12788726 201 18044674009219973560",
                  "13140716 1 18267580209311949488",
                  "13533116 47 18118128189679778467",
                  "13583140 156 18048885383899638695",
                  "13911987 19 17680738066209418132",
                  "14844126 61 17978206289606760714",
                  "14866123 147 17975411309251870633",
                  "15042514 8 18048881788579865308",
                  "15219462 58 17538330401947347617",
                  "17349148 13 17917723417740846223",
                  "17492 89 18265340693157543579",
                  "17818456 19 17917163723235856081",
                  "1813 80 18342741797441126246",
                  "20505436 4 17554350363630997053",
                  "20832881 197 18114185203015580001",
                  "21033648 29 16844736309119348371",
                  "23419403 2 16122118674500238236",
                  "23526113 38 17458631158988116200",
                  "23559900 14 18336543927820854363",
                  "23598288 3 18193279581556685540",
                  "23598291 2 18057604467678188301",
                  "23728640 28 17761482596237583250",
                  "3380486 145 17914864661454339056",
                  "3421961 26 18409167753008871048",
                  "394222 165 17841163456040435816",
                  "463206 1 18114180826239229834",
                  "484985 159 17682111080737690674",
                  "621550 5 17458351831547541405",
                  "70251023 43 18260835847836208810",
                  "7097593 13 18197782304709936477",
                  "7970288 3 18336263453398431154",
                  "81228 2 18120917426966768972"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49077, 10, -2 },
                  { 821, 10, -2 },
                  { 371, 10, -2 },
                  { 207, 10, -2 },
                  { 121, 10, -2 },
                  { 372, 10, -2 },
                  { 13, 10, -2 },
                  { -847, 10, -2 },
                  { -151, 10, -2 },
                  { -262, 10, -2 },
                  { 46, 10, -2 },
                  { 135, 10, -2 },
                  { -89, 10, -2 },
                  { -62, 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 { 103758, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2763, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              16,
              14,
              12,
              2,
              15,
              6,
              13,
              11,
              9,
              3,
              7,
              8,
              4,
              5,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 1.33",
          "10 -0.11",
          "11 0.28",
          "13 0.38",
          "14 -0.15",
          "15 0.11",
          "16 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.14",
          "25 0.14",
          "3 -0.65",
          "31 0.15",
          "35 0.4",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.75",
          "6 -0.56",
          "7 0.11",
          "8 0.31",
          "9 0.49"
        }
      },
      {
        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 { 48, 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 {
          "8",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 acceptor",
          "4 5 7 8 9 rings",
          "6 10 12 14 16 18 19 rings",
          "6 17 20 21 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}