PC-Compounds ::= {
  {
    id {
      id cid 8178
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11
      },
      aid2 {
        5,
        7,
        6,
        9,
        8,
        11,
        10,
        27,
        6,
        12,
        13,
        14,
        15,
        8,
        16,
        17,
        18,
        19,
        10,
        20,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        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,
        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
        },
        conformers {
          {
            x {
              { -1192, 10, -3 },
              { 23774, 10, -4 },
              { -47542, 10, -4 },
              { 5941, 10, -3 },
              { -122, 10, -4 },
              { 1199, 10, -3 },
              { -23622, 10, -4 },
              { -35826, 10, -4 },
              { 3549, 10, -3 },
              { 47695, 10, -4 },
              { -59326, 10, -4 },
              { 107, 10, -4 },
              { 51, 10, -4 },
              { 11755, 10, -4 },
              { 11808, 10, -4 },
              { -23722, 10, -4 },
              { -23808, 10, -4 },
              { -35585, 10, -4 },
              { -35805, 10, -4 },
              { 35555, 10, -4 },
              { 35671, 10, -4 },
              { 47702, 10, -4 },
              { 47939, 10, -4 },
              { -67978, 10, -4 },
              { -5969, 10, -3 },
              { -59797, 10, -4 },
              { 59176, 10, -4 }
            },
            y {
              { -2995, 10, -4 },
              { 3764, 10, -4 },
              { 4111, 10, -4 },
              { -3354, 10, -4 },
              { 4951, 10, -4 },
              { -4174, 10, -4 },
              { 5057, 10, -4 },
              { -3946, 10, -4 },
              { -4299, 10, -4 },
              { 4703, 10, -4 },
              { -3818, 10, -4 },
              { 11473, 10, -4 },
              { 11366, 10, -4 },
              { -10692, 10, -4 },
              { -10597, 10, -4 },
              { 11341, 10, -4 },
              { 11715, 10, -4 },
              { -107, 10, -2 },
              { -10127, 10, -4 },
              { -1059, 10, -3 },
              { -10951, 10, -4 },
              { 11541, 10, -4 },
              { 10819, 10, -4 },
              { 2855, 10, -4 },
              { -10501, 10, -4 },
              { -9621, 10, -4 },
              { -8432, 10, -4 }
            },
            z {
              { -191, 10, -4 },
              { -185, 10, -4 },
              { 329, 10, -4 },
              { 333, 10, -4 },
              { -85, 10, -4 },
              { -87, 10, -4 },
              { 29, 10, -4 },
              { -97, 10, -4 },
              { 3, 10, -3 },
              { -88, 10, -4 },
              { 11, 10, -4 },
              { -8899, 10, -4 },
              { 881, 10, -3 },
              { -8904, 10, -4 },
              { 8803, 10, -4 },
              { 9018, 10, -4 },
              { -8685, 10, -4 },
              { 8541, 10, -4 },
              { -9157, 10, -4 },
              { 9014, 10, -4 },
              { -8689, 10, -4 },
              { 8465, 10, -4 },
              { -9163, 10, -4 },
              { 39, 10, -3 },
              { 8669, 10, -4 },
              { -9256, 10, -4 },
              { 8622, 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 "00001FF200000008"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 199337, 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 { 25374, 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 {
                  "12815109 37 18114180839181120269",
                  "14123238 8 18410012134725514373",
                  "1420 363 18409454691099690051",
                  "17834072 33 18272087244353539421",
                  "17834076 25 18410575088958065699",
                  "187816 3 15719392832575466797",
                  "20645477 70 18270965627167875318",
                  "20719005 15 18410575084668373156",
                  "20767249 13 18260830401416555489",
                  "23402539 116 18411414021068118597",
                  "366044 4 18334013899841403651",
                  "42788 4 18410575088984517413",
                  "8209 1 18409166614562884732"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 2029, 10, -1 },
                  { 1446, 10, -2 },
                  { 76, 10, -2 },
                  { 58, 10, -2 },
                  { 44, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { -11, 10, -1 },
                  { -12, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 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 { 361102, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1327, 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 {
              8,
              83,
              1,
              93,
              123,
              57,
              21,
              97,
              12,
              64,
              63,
              54,
              81,
              62,
              120,
              109,
              30,
              34,
              40,
              50,
              91,
              29,
              90,
              28,
              124,
              45,
              112,
              111,
              13,
              32,
              39,
              126,
              33,
              3,
              56,
              68,
              100,
              5,
              7,
              125,
              129,
              114,
              99,
              6,
              14,
              25,
              71,
              43,
              110,
              2,
              58,
              113,
              95,
              41,
              18,
              67,
              20,
              79,
              88,
              48,
              15,
              84,
              122,
              128,
              66,
              59,
              23,
              105,
              116,
              127,
              86,
              106,
              72,
              104,
              42,
              108,
              76,
              89,
              52,
              26,
              49,
              53,
              16,
              82,
              101,
              80,
              117,
              98,
              119,
              118,
              70,
              115,
              74,
              69,
              61,
              36,
              55,
              24,
              65,
              46,
              47,
              37,
              51,
              19,
              87,
              9,
              60,
              17,
              78,
              11,
              75,
              103,
              31,
              107,
              35,
              4,
              92,
              96,
              44,
              73,
              27,
              102,
              10,
              22,
              121,
              94,
              77,
              85,
              38
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "12",
          "1 -0.56",
          "10 0.28",
          "11 0.28",
          "2 -0.56",
          "27 0.4",
          "3 -0.56",
          "4 -0.68",
          "5 0.28",
          "6 0.28",
          "7 0.28",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor"
        }
      }
    },
    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
    }
  }
}