PC-Compounds ::= {
  {
    id {
      id cid 31535471
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        12,
        19,
        10,
        24,
        25,
        24,
        8,
        10,
        12,
        12,
        13,
        19,
        23,
        9,
        27,
        28,
        14,
        29,
        30,
        11,
        13,
        15,
        16,
        31,
        32,
        33,
        17,
        34,
        18,
        35,
        18,
        36,
        37,
        20,
        22,
        38,
        22,
        23,
        24,
        39,
        40,
        26,
        41,
        42,
        43,
        44,
        45
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -5578, 10, -4 },
              { -34972, 10, -4 },
              { 44264, 10, -4 },
              { 5655, 10, -3 },
              { -21106, 10, -4 },
              { -204, 10, -2 },
              { 10131, 10, -4 },
              { -16513, 10, -4 },
              { -6359, 10, -4 },
              { -30321, 10, -4 },
              { -34523, 10, -4 },
              { -16768, 10, -4 },
              { -29342, 10, -4 },
              { -1698, 10, -4 },
              { -43495, 10, -4 },
              { -33266, 10, -4 },
              { -47316, 10, -4 },
              { -42207, 10, -4 },
              { 9945, 10, -4 },
              { 20951, 10, -4 },
              { 33505, 10, -4 },
              { 32919, 10, -4 },
              { 21938, 10, -4 },
              { 45855, 10, -4 },
              { 55776, 10, -4 },
              { 52029, 10, -4 },
              { -2533, 10, -3 },
              { -12631, 10, -4 },
              { -106, 10, -2 },
              { 2361, 10, -4 },
              { 3083, 10, -4 },
              { -10119, 10, -4 },
              { 5568, 10, -4 },
              { -47585, 10, -4 },
              { -29367, 10, -4 },
              { -54273, 10, -4 },
              { -45182, 10, -4 },
              { 20457, 10, -4 },
              { 41669, 10, -4 },
              { 21481, 10, -4 },
              { 63736, 10, -4 },
              { 59248, 10, -4 },
              { 4394, 10, -3 },
              { 48356, 10, -4 },
              { 60616, 10, -4 }
            },
            y {
              { 17174, 10, -4 },
              { 11174, 10, -4 },
              { -15893, 10, -4 },
              { 3147, 10, -4 },
              { 1371, 10, -3 },
              { -3562, 10, -4 },
              { -1115, 10, -4 },
              { 26868, 10, -4 },
              { 25891, 10, -4 },
              { 6926, 10, -4 },
              { -6396, 10, -4 },
              { 8081, 10, -4 },
              { -11094, 10, -4 },
              { 39522, 10, -4 },
              { -14154, 10, -4 },
              { -23721, 10, -4 },
              { -26713, 10, -4 },
              { -31499, 10, -4 },
              { 11452, 10, -4 },
              { 19866, 10, -4 },
              { 2199, 10, -4 },
              { 15075, 10, -4 },
              { -5424, 10, -4 },
              { -3092, 10, -4 },
              { -22221, 10, -4 },
              { -36198, 10, -4 },
              { 32223, 10, -4 },
              { 33072, 10, -4 },
              { 20383, 10, -4 },
              { 20144, 10, -4 },
              { 45154, 10, -4 },
              { 45399, 10, -4 },
              { 38355, 10, -4 },
              { -10609, 10, -4 },
              { -27582, 10, -4 },
              { -32768, 10, -4 },
              { -41282, 10, -4 },
              { 29915, 10, -4 },
              { 21517, 10, -4 },
              { -1556, 10, -3 },
              { -22717, 10, -4 },
              { -1639, 10, -3 },
              { -35857, 10, -4 },
              { -4208, 10, -3 },
              { -41335, 10, -4 }
            },
            z {
              { -21239, 10, -4 },
              { 19599, 10, -4 },
              { 5628, 10, -4 },
              { 1574, 10, -4 },
              { 883, 10, -4 },
              { -15562, 10, -4 },
              { -9683, 10, -4 },
              { 5413, 10, -4 },
              { 16735, 10, -4 },
              { 9055, 10, -4 },
              { 4221, 10, -4 },
              { -11194, 10, -4 },
              { -7862, 10, -4 },
              { 2165, 10, -3 },
              { 11654, 10, -4 },
              { -12456, 10, -4 },
              { 6959, 10, -4 },
              { -5085, 10, -4 },
              { -14665, 10, -4 },
              { -149, 10, -2 },
              { -4469, 10, -4 },
              { -9686, 10, -4 },
              { -4702, 10, -4 },
              { 1045, 10, -4 },
              { 1132, 10, -3 },
              { 15764, 10, -4 },
              { 9181, 10, -4 },
              { -2679, 10, -4 },
              { 25209, 10, -4 },
              { 13416, 10, -4 },
              { 13573, 10, -4 },
              { 25438, 10, -4 },
              { 2975, 10, -3 },
              { 21074, 10, -4 },
              { -21845, 10, -4 },
              { 12694, 10, -4 },
              { -8744, 10, -4 },
              { -18968, 10, -4 },
              { -977, 10, -3 },
              { -85, 10, -3 },
              { 381, 10, -3 },
              { 19921, 10, -4 },
              { 23137, 10, -4 },
              { 7289, 10, -4 },
              { 20174, 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 "01E1316F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 633864, 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 { 35551, 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 {
                  "10074138 170 17915748574266429081",
                  "11552529 35 18267858394279940322",
                  "11578080 2 18194109936406941469",
                  "12174731 88 17610044677901486194",
                  "12553582 1 17844824757236726365",
                  "12596602 18 18342460357362295632",
                  "12633257 1 17346325959090197239",
                  "12788726 201 18198648650858170157",
                  "13009979 54 18412269411229261068",
                  "13103583 49 18340211782641508704",
                  "13383661 66 16517960555997169035",
                  "13583140 156 16987135155861338042",
                  "13911987 19 16303485479665799580",
                  "14178342 30 18198067984470387526",
                  "14787075 74 17767139952434527493",
                  "14844126 61 18342450405379849403",
                  "14950920 106 18271799082756113192",
                  "15475509 35 17760100901206697075",
                  "15484559 13 8345789431218093177",
                  "16728300 4 18116728309366042001",
                  "16752209 62 11891614710271355117",
                  "17780758 139 18268983194770120186",
                  "19319366 153 17832993024211034180",
                  "20693207 138 14201983257720588572",
                  "21033648 29 15769235889728243611",
                  "23366157 5 17694507348865918705",
                  "2838139 119 11167954545017611370",
                  "345986 75 18341901826091393297",
                  "3472631 163 10303547095189537395",
                  "3886686 26 17691130335680710210",
                  "392239 28 18058445589952809136",
                  "484985 159 17899123919693793334",
                  "5104073 3 18340478990069256274",
                  "56633871 153 18262239898104085043",
                  "6431902 208 17894627020653774178",
                  "7970288 3 18042406996469336339",
                  "9981440 41 17057227853173076821"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50637, 10, -2 },
                  { 116, 10, -1 },
                  { 429, 10, -2 },
                  { 201, 10, -2 },
                  { 1107, 10, -2 },
                  { 55, 10, -2 },
                  { -24, 10, -2 },
                  { 1327, 10, -2 },
                  { -377, 10, -2 },
                  { 11, 10, -2 },
                  { -233, 10, -2 },
                  { -4, 10, -1 },
                  { -122, 10, -2 },
                  { -292, 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 { 1069563, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2863, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              95,
              111,
              60,
              55,
              113,
              32,
              42,
              74,
              99,
              78,
              66,
              64,
              50,
              107,
              86,
              87,
              29,
              69,
              112,
              89,
              102,
              71,
              80,
              35,
              22,
              96,
              61,
              67,
              40,
              63,
              18,
              56,
              52,
              19,
              84,
              33,
              37,
              98,
              43,
              93,
              108,
              68,
              116,
              82,
              92,
              30,
              88,
              41,
              79,
              65,
              25,
              73,
              77,
              76,
              21,
              58,
              103,
              85,
              83,
              75,
              31,
              12,
              90,
              101,
              100,
              2,
              97,
              62,
              38,
              115,
              44,
              114,
              20,
              27,
              36,
              72,
              34,
              24,
              47,
              4,
              51,
              49,
              39,
              54,
              70,
              91,
              23,
              11,
              14,
              48,
              10,
              53,
              94,
              5,
              109,
              106,
              59,
              45,
              13,
              28,
              105,
              6,
              3,
              104,
              46,
              81,
              8,
              15,
              16,
              26,
              9,
              57,
              17,
              7,
              110
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.24",
          "10 0.54",
          "11 0.09",
          "12 0.65",
          "13 0.18",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.41",
          "2 -0.57",
          "20 -0.15",
          "21 0.09",
          "22 -0.15",
          "23 0.16",
          "24 0.63",
          "25 0.28",
          "3 -0.43",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "5 -0.42",
          "6 -0.63",
          "7 -0.62",
          "8 0.3"
        }
      },
      {
        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 {
          "7",
          "1 14 hydrophobe",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 7 acceptor",
          "6 11 13 15 16 17 18 rings",
          "6 5 6 10 11 12 13 rings",
          "6 7 19 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 1
    }
  }
}