PC-Compounds ::= {
  {
    id {
      id cid 8158
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10
      },
      aid2 {
        11,
        29,
        11,
        4,
        5,
        12,
        13,
        6,
        14,
        15,
        7,
        16,
        17,
        8,
        18,
        19,
        9,
        20,
        21,
        10,
        22,
        23,
        11,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 51958, 10, -4 },
              { 40792, 10, -4 },
              { -10147, 10, -4 },
              { -23299, 10, -4 },
              { 2294, 10, -4 },
              { -35744, 10, -4 },
              { 15457, 10, -4 },
              { -48853, 10, -4 },
              { 2812, 10, -3 },
              { -61271, 10, -4 },
              { 40695, 10, -4 },
              { -9802, 10, -4 },
              { -9966, 10, -4 },
              { -23544, 10, -4 },
              { -23576, 10, -4 },
              { 1975, 10, -4 },
              { 2117, 10, -4 },
              { -35507, 10, -4 },
              { -3547, 10, -3 },
              { 15618, 10, -4 },
              { 15567, 10, -4 },
              { -49251, 10, -4 },
              { -49039, 10, -4 },
              { 28107, 10, -4 },
              { 28399, 10, -4 },
              { -61625, 10, -4 },
              { -70303, 10, -4 },
              { -61406, 10, -4 },
              { 60068, 10, -4 }
            },
            y {
              { -6037, 10, -4 },
              { 13758, 10, -4 },
              { 2759, 10, -4 },
              { -5115, 10, -4 },
              { -6163, 10, -4 },
              { 3797, 10, -4 },
              { 1709, 10, -4 },
              { -4106, 10, -4 },
              { -6799, 10, -4 },
              { 4676, 10, -4 },
              { 1519, 10, -4 },
              { 9559, 10, -4 },
              { 9028, 10, -4 },
              { -11265, 10, -4 },
              { -12027, 10, -4 },
              { -12949, 10, -4 },
              { -12443, 10, -4 },
              { 9949, 10, -4 },
              { 10708, 10, -4 },
              { 7946, 10, -4 },
              { 8677, 10, -4 },
              { -10867, 10, -4 },
              { -10399, 10, -4 },
              { -12983, 10, -4 },
              { -13353, 10, -4 },
              { 1086, 10, -3 },
              { -1499, 10, -4 },
              { 11302, 10, -4 },
              { -519, 10, -4 }
            },
            z {
              { -49, 10, -4 },
              { -22, 10, -3 },
              { 184, 10, -4 },
              { -179, 10, -4 },
              { 51, 10, -4 },
              { 203, 10, -4 },
              { 384, 10, -4 },
              { -166, 10, -4 },
              { -19, 10, -4 },
              { -104, 10, -4 },
              { -85, 10, -4 },
              { -8416, 10, -4 },
              { 9185, 10, -4 },
              { -9259, 10, -4 },
              { 8335, 10, -4 },
              { 8662, 10, -4 },
              { -8942, 10, -4 },
              { 9282, 10, -4 },
              { -8312, 10, -4 },
              { 9417, 10, -4 },
              { -8101, 10, -4 },
              { 8457, 10, -4 },
              { -9145, 10, -4 },
              { -906, 10, -3 },
              { 8755, 10, -4 },
              { 8921, 10, -4 },
              { -37, 10, -3 },
              { -8815, 10, -4 },
              { -125, 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 "00001FDE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -668, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20355, 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 {
                  "11062470 55 18409167718390656683",
                  "11287383 113 18335704974573445323",
                  "13081056 2 18334573542611822292",
                  "13533116 47 17240755139005320842",
                  "14123238 8 18333731321205336039",
                  "1420 363 18040723567157681211",
                  "14251718 22 18272368698493665007",
                  "17834072 33 18131067177615630959",
                  "17834076 25 17775003484034666287",
                  "187816 3 15626224619980114083",
                  "20645477 70 18200596887010891574",
                  "20719005 15 18410855460128181283",
                  "212847 35 18272369793578612776",
                  "22485316 2 18261109682018730699",
                  "23402539 116 18272364283319889615",
                  "23557571 272 17095803213795691799",
                  "366044 4 18407759240149317195",
                  "42788 4 18410573985684201093",
                  "522135 26 18343021082295700054",
                  "8209 1 18412262830790672358"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 21464, 10, -2 },
                  { 1384, 10, -2 },
                  { 92, 10, -2 },
                  { 6, 10, -1 },
                  { 589, 10, -2 },
                  { 12, 10, -2 },
                  { 0, 10, 0 },
                  { 138, 10, -2 },
                  { 11, 10, -2 },
                  { -49, 10, -2 },
                  { 0, 10, 0 },
                  { 8, 10, -2 },
                  { -1, 10, -2 },
                  { -1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 385913, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1383, 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,
              60,
              16,
              59,
              53,
              14,
              11,
              61,
              31,
              10,
              72,
              54,
              65,
              67,
              74,
              24,
              15,
              13,
              21,
              71,
              23,
              8,
              49,
              36,
              68,
              57,
              66,
              4,
              25,
              22,
              30,
              7,
              45,
              58,
              73,
              70,
              40,
              17,
              46,
              26,
              44,
              35,
              18,
              28,
              63,
              20,
              32,
              56,
              33,
              19,
              42,
              29,
              69,
              12,
              5,
              34,
              9,
              64,
              3,
              38,
              2,
              37,
              50,
              62,
              27,
              47,
              52,
              55,
              41,
              48,
              6,
              43,
              51,
              39
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 -0.65",
          "11 0.66",
          "2 -0.57",
          "29 0.5",
          "9 0.06"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 {
          "4",
          "1 1 acceptor",
          "1 10 hydrophobe",
          "1 2 acceptor",
          "3 1 2 11 anion"
        }
      }
    },
    count {
      heavy-atom 11,
      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
    }
  }
}