PC-Compounds ::= {
  {
    id {
      id cid 70568693
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23
      },
      aid2 {
        8,
        17,
        9,
        17,
        24,
        40,
        24,
        7,
        8,
        10,
        9,
        11,
        25,
        26,
        12,
        13,
        27,
        14,
        28,
        15,
        16,
        14,
        29,
        30,
        18,
        31,
        19,
        32,
        20,
        21,
        33,
        21,
        34,
        22,
        23,
        35,
        24,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -183, 10, -4 },
              { -1506, 10, -3 },
              { 14966, 10, -4 },
              { 5099, 10, -3 },
              { 29182, 10, -4 },
              { -23308, 10, -4 },
              { -25421, 10, -4 },
              { -10464, 10, -4 },
              { -15238, 10, -4 },
              { -33225, 10, -4 },
              { -3745, 10, -3 },
              { -4739, 10, -4 },
              { -45255, 10, -4 },
              { -47368, 10, -4 },
              { 4786, 10, -4 },
              { -4444, 10, -4 },
              { 1211, 10, -3 },
              { 14604, 10, -4 },
              { 5372, 10, -4 },
              { 22128, 10, -4 },
              { 14896, 10, -4 },
              { 3647, 10, -3 },
              { 18571, 10, -4 },
              { 3808, 10, -3 },
              { -7654, 10, -4 },
              { -1158, 10, -3 },
              { -31729, 10, -4 },
              { -3922, 10, -3 },
              { -52975, 10, -4 },
              { -56733, 10, -4 },
              { 4793, 10, -4 },
              { -11673, 10, -4 },
              { 2203, 10, -3 },
              { 5612, 10, -4 },
              { 22547, 10, -4 },
              { 43028, 10, -4 },
              { 39783, 10, -4 },
              { 8314, 10, -4 },
              { 25934, 10, -4 },
              { 52152, 10, -4 }
            },
            y {
              { -14805, 10, -4 },
              { 12202, 10, -4 },
              { -27153, 10, -4 },
              { -3653, 10, -4 },
              { 2636, 10, -4 },
              { -11694, 10, -4 },
              { 1981, 10, -4 },
              { -18165, 10, -4 },
              { 10464, 10, -4 },
              { -19595, 10, -4 },
              { 7757, 10, -4 },
              { 17337, 10, -4 },
              { -13821, 10, -4 },
              { -145, 10, -4 },
              { 25352, 10, -4 },
              { 15728, 10, -4 },
              { -2, 10, 0 },
              { 31761, 10, -4 },
              { 22134, 10, -4 },
              { -1583, 10, -3 },
              { 30151, 10, -4 },
              { -14825, 10, -4 },
              { -13403, 10, -4 },
              { -4413, 10, -4 },
              { -14835, 10, -4 },
              { -29076, 10, -4 },
              { -30261, 10, -4 },
              { 18402, 10, -4 },
              { -19971, 10, -4 },
              { 4351, 10, -4 },
              { 26761, 10, -4 },
              { 9579, 10, -4 },
              { 3799, 10, -3 },
              { 20875, 10, -4 },
              { 35128, 10, -4 },
              { -12014, 10, -4 },
              { -24513, 10, -4 },
              { -14309, 10, -4 },
              { -10477, 10, -4 },
              { 3108, 10, -4 }
            },
            z {
              { -2192, 10, -4 },
              { 2297, 10, -3 },
              { 9922, 10, -4 },
              { 9728, 10, -4 },
              { 10086, 10, -4 },
              { 2911, 10, -4 },
              { 4661, 10, -4 },
              { 7189, 10, -4 },
              { 10706, 10, -4 },
              { -2901, 10, -4 },
              { 599, 10, -4 },
              { 2618, 10, -4 },
              { -6965, 10, -4 },
              { -5215, 10, -4 },
              { 8912, 10, -4 },
              { -11234, 10, -4 },
              { 404, 10, -4 },
              { 1354, 10, -4 },
              { -18791, 10, -4 },
              { -9856, 10, -4 },
              { -12498, 10, -4 },
              { -5367, 10, -4 },
              { -22569, 10, -4 },
              { 5528, 10, -4 },
              { 17255, 10, -4 },
              { 7525, 10, -4 },
              { -4357, 10, -4 },
              { 191, 10, -3 },
              { -11497, 10, -4 },
              { -838, 10, -3 },
              { 19686, 10, -4 },
              { -16508, 10, -4 },
              { 6253, 10, -4 },
              { -29576, 10, -4 },
              { -18383, 10, -4 },
              { -13686, 10, -4 },
              { -1466, 10, -4 },
              { -2598, 10, -3 },
              { -29986, 10, -4 },
              { 1674, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0434CAF500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 63839, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40655, 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 {
                  "10498660 4 18267022760778721350",
                  "11370993 70 17906450283402721157",
                  "11963148 33 17254551024948768411",
                  "12011746 2 18413390960302519396",
                  "12156800 1 15577764696994347484",
                  "12166972 35 17822017501336961182",
                  "12422481 6 17975386300111675744",
                  "12553582 1 18191330224153918132",
                  "12596599 1 17629495094045444858",
                  "12633257 1 17483123643880127322",
                  "13004483 165 18048024182526775883",
                  "13140716 1 18264218065883203691",
                  "133893 2 17898880051266421749",
                  "14081887 123 18195525883595778150",
                  "14181834 199 18263649617986852813",
                  "14251757 17 18116131304453685981",
                  "14955137 171 17909866183163136643",
                  "167882 2 18116154565643321292",
                  "17357779 13 18338783546695714676",
                  "17492 54 18042983123845950540",
                  "18769570 83 17313939698149667565",
                  "18785283 64 18042987534766781177",
                  "20600515 1 18334295387787256398",
                  "20691752 17 18116445751503716810",
                  "20905425 154 17618517909235378054",
                  "21304253 335 18129390302409512209",
                  "21421861 104 18056226732659629593",
                  "23402539 116 18342165661959744222",
                  "23419403 2 18125972006014543612",
                  "23557571 272 18270402663975857782",
                  "23559900 14 18199459029693583353",
                  "350125 39 18337110061105008789",
                  "463206 1 17842268448695471047",
                  "5265222 85 17111856419086713028",
                  "6287921 2 17702405995116759878",
                  "6443956 14 18411697694752158057",
                  "70251023 43 17613441043602343971",
                  "81228 2 18050026414264335719"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46456, 10, -2 },
                  { 742, 10, -2 },
                  { 356, 10, -2 },
                  { 159, 10, -2 },
                  { 185, 10, -2 },
                  { 163, 10, -2 },
                  { 28, 10, -2 },
                  { -354, 10, -2 },
                  { -9, 10, -2 },
                  { -175, 10, -2 },
                  { 41, 10, -2 },
                  { -61, 10, -2 },
                  { 38, 10, -2 },
                  { -39, 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 { 993563, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2546, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              88,
              70,
              7,
              54,
              80,
              27,
              74,
              90,
              107,
              71,
              73,
              24,
              19,
              69,
              52,
              65,
              32,
              109,
              37,
              55,
              10,
              103,
              14,
              95,
              97,
              51,
              4,
              75,
              17,
              81,
              45,
              93,
              94,
              26,
              91,
              56,
              102,
              12,
              96,
              58,
              38,
              59,
              100,
              92,
              20,
              108,
              63,
              72,
              89,
              53,
              77,
              42,
              60,
              61,
              105,
              25,
              62,
              2,
              5,
              106,
              21,
              47,
              82,
              50,
              15,
              36,
              48,
              99,
              33,
              104,
              64,
              39,
              43,
              98,
              49,
              44,
              68,
              67,
              79,
              35,
              78,
              66,
              16,
              76,
              8,
              34,
              3,
              57,
              18,
              41,
              86,
              9,
              87,
              23,
              31,
              83,
              46,
              13,
              28,
              40,
              6,
              22,
              11,
              85,
              101,
              29,
              30,
              84
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.43",
          "10 -0.15",
          "11 -0.15",
          "12 0.09",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.71",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.12",
          "21 -0.15",
          "22 0.2",
          "23 -0.3",
          "24 0.66",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.5",
          "5 -0.57",
          "6 -0.14",
          "7 0.09",
          "8 0.42",
          "9 0.4"
        }
      },
      {
        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 {
          "8",
          "1 2 acceptor",
          "1 23 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 24 anion",
          "6 12 15 16 18 19 21 rings",
          "6 6 7 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}