PC-Compounds ::= {
  {
    id {
      id cid 2293345
    },
    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
      },
      element {
        br,
        s,
        s,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        15,
        15,
        15,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28
      },
      aid2 {
        29,
        13,
        14,
        18,
        16,
        19,
        17,
        20,
        16,
        17,
        22,
        13,
        18,
        33,
        18,
        22,
        36,
        12,
        14,
        15,
        13,
        16,
        17,
        30,
        31,
        32,
        23,
        34,
        35,
        26,
        37,
        38,
        22,
        24,
        25,
        39,
        40,
        41,
        27,
        42,
        28,
        43,
        44,
        45,
        46,
        29,
        47,
        29,
        48
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -8787, 10, -3 },
              { 25562, 10, -4 },
              { 755, 10, -4 },
              { 2349, 10, -4 },
              { 52214, 10, -4 },
              { 19695, 10, -4 },
              { 62926, 10, -4 },
              { -23545, 10, -4 },
              { 1232, 10, -4 },
              { -19445, 10, -4 },
              { 35777, 10, -4 },
              { 2166, 10, -3 },
              { 14902, 10, -4 },
              { 3927, 10, -3 },
              { 45573, 10, -4 },
              { 14871, 10, -4 },
              { 52245, 10, -4 },
              { -5445, 10, -4 },
              { -496, 10, -3 },
              { 64904, 10, -4 },
              { -42059, 10, -4 },
              { -27822, 10, -4 },
              { -13234, 10, -4 },
              { -51342, 10, -4 },
              { -46431, 10, -4 },
              { 62671, 10, -4 },
              { -64997, 10, -4 },
              { -60086, 10, -4 },
              { -69368, 10, -4 },
              { 41234, 10, -4 },
              { 5396, 10, -3 },
              { 49517, 10, -4 },
              { -4621, 10, -4 },
              { 1653, 10, -4 },
              { -11554, 10, -4 },
              { -24057, 10, -4 },
              { 70116, 10, -4 },
              { 70906, 10, -4 },
              { -19369, 10, -4 },
              { -6824, 10, -4 },
              { -19806, 10, -4 },
              { -48135, 10, -4 },
              { -39577, 10, -4 },
              { 57287, 10, -4 },
              { 56512, 10, -4 },
              { 72184, 10, -4 },
              { -721, 10, -2 },
              { -63331, 10, -4 }
            },
            y {
              { 14672, 10, -4 },
              { 11633, 10, -4 },
              { 24145, 10, -4 },
              { -26404, 10, -4 },
              { 21125, 10, -4 },
              { -36588, 10, -4 },
              { 857, 10, -4 },
              { -7835, 10, -4 },
              { 1174, 10, -4 },
              { 11348, 10, -4 },
              { -1194, 10, -3 },
              { -13742, 10, -4 },
              { -1739, 10, -4 },
              { 1375, 10, -4 },
              { -23097, 10, -4 },
              { -26445, 10, -4 },
              { 7294, 10, -4 },
              { 11697, 10, -4 },
              { -38715, 10, -4 },
              { 27718, 10, -4 },
              { 5125, 10, -4 },
              { 215, 10, -3 },
              { -392, 10, -2 },
              { -5225, 10, -4 },
              { 18322, 10, -4 },
              { 42686, 10, -4 },
              { -2378, 10, -4 },
              { 21168, 10, -4 },
              { 10819, 10, -4 },
              { -32457, 10, -4 },
              { -21073, 10, -4 },
              { -24798, 10, -4 },
              { -6749, 10, -4 },
              { -47406, 10, -4 },
              { -38785, 10, -4 },
              { 1891, 10, -3 },
              { 2452, 10, -3 },
              { 2506, 10, -3 },
              { -4825, 10, -3 },
              { -39051, 10, -4 },
              { -30473, 10, -4 },
              { -15575, 10, -4 },
              { 26728, 10, -4 },
              { 4599, 10, -3 },
              { 45459, 10, -4 },
              { 48048, 10, -4 },
              { -10558, 10, -4 },
              { 31511, 10, -4 }
            },
            z {
              { 1579, 10, -4 },
              { 705, 10, -4 },
              { -16242, 10, -4 },
              { 4844, 10, -4 },
              { 2164, 10, -4 },
              { -6155, 10, -4 },
              { 2026, 10, -4 },
              { 7639, 10, -4 },
              { -677, 10, -4 },
              { -5182, 10, -4 },
              { 445, 10, -4 },
              { -23, 10, -3 },
              { -166, 10, -4 },
              { 998, 10, -4 },
              { 541, 10, -4 },
              { -91, 10, -3 },
              { 1747, 10, -4 },
              { -6815, 10, -4 },
              { 4516, 10, -4 },
              { 2924, 10, -4 },
              { 1595, 10, -4 },
              { 161, 10, -3 },
              { -8153, 10, -4 },
              { 2728, 10, -4 },
              { 453, 10, -4 },
              { 3278, 10, -4 },
              { 2718, 10, -4 },
              { 444, 10, -4 },
              { 1576, 10, -4 },
              { 4159, 10, -4 },
              { 727, 10, -3 },
              { -9528, 10, -4 },
              { 182, 10, -3 },
              { 5379, 10, -4 },
              { 13255, 10, -4 },
              { -10158, 10, -4 },
              { 12013, 10, -4 },
              { -5846, 10, -4 },
              { -8436, 10, -4 },
              { -17026, 10, -4 },
              { -8845, 10, -4 },
              { 3579, 10, -4 },
              { -79, 10, -4 },
              { -5666, 10, -4 },
              { 11897, 10, -4 },
              { 386, 10, -3 },
              { 36, 10, -2 },
              { -372, 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 "0022FE6100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 817044, 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 { 45712, 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 {
                  "10050765 1 18339642351973737210",
                  "10165383 225 18410855486948375280",
                  "10411042 1 17690562988282723154",
                  "10493431 412 18410292540376843711",
                  "10835480 77 18336259025729883925",
                  "10906281 52 17895496755345815029",
                  "11578080 2 17487880419461991514",
                  "12539765 74 17917440808655555661",
                  "12925494 130 17982162628833795840",
                  "13402501 40 18261114032620037507",
                  "13533116 47 18200872856324143153",
                  "1361 2 18408042900963207361",
                  "14117953 113 18334300846679926188",
                  "14394314 77 18412546527067841417",
                  "14565420 104 18335978731820940592",
                  "14790565 3 18411702050033456552",
                  "15475509 35 16516234125758230978",
                  "16120349 18 18411696582914888517",
                  "16992610 120 18262533584701519236",
                  "18365409 1 18268709579826785039",
                  "19427546 62 18410294722584272202",
                  "21033648 29 18341602767640224009",
                  "21197605 99 18410298029910219379",
                  "21236236 1 18196650916099101214",
                  "21521721 280 18412267233448636329",
                  "22224240 67 18409445899349062361",
                  "23522609 53 17488473975700153625",
                  "23559900 14 18409163334194873105",
                  "239999 70 18128540366477404374",
                  "24771293 8 18335137652022232724",
                  "335352 9 18339083684055107686",
                  "34797466 226 17989212512311154693",
                  "350125 39 18336547097823301118",
                  "4073 2 18260833734754497331",
                  "4340502 62 18411981351867082646",
                  "5104073 3 18189623752686333195",
                  "5486654 2 18411423912272461956",
                  "5758199 1 18413109480625049225",
                  "6327066 14 18339643442298506466"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57114, 10, -2 },
                  { 1981, 10, -2 },
                  { 471, 10, -2 },
                  { 83, 10, -2 },
                  { 2179, 10, -2 },
                  { 263, 10, -2 },
                  { -21, 10, -2 },
                  { -1855, 10, -2 },
                  { 361, 10, -2 },
                  { -617, 10, -2 },
                  { -37, 10, -2 },
                  { 7, 10, -2 },
                  { -15, 10, -2 },
                  { 59, 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 { 1161308, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3379, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              20,
              10,
              4,
              14,
              9,
              12,
              17,
              5,
              6,
              19,
              18,
              3,
              7,
              16,
              11,
              8,
              15,
              13,
              21,
              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 {
          "33",
          "1 -0.11",
          "10 -0.49",
          "11 -0.18",
          "12 -0.09",
          "13 0.1",
          "14 -0.05",
          "15 0.18",
          "16 0.81",
          "17 0.81",
          "18 0.5",
          "19 0.28",
          "2 -0.08",
          "20 0.28",
          "21 0.09",
          "22 0.54",
          "24 -0.15",
          "25 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.11",
          "3 -0.38",
          "33 0.37",
          "36 0.37",
          "4 -0.43",
          "42 0.15",
          "43 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.43",
          "6 -0.57",
          "7 -0.57",
          "8 -0.57",
          "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 { 11, 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 {
          "9",
          "1 1 hydrophobe",
          "1 10 donor",
          "1 3 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "5 2 11 12 13 14 rings",
          "6 21 24 25 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 14
    }
  }
}