PC-Compounds ::= {
  {
    id {
      id cid 69843175
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        13,
        9,
        15,
        13,
        27,
        28,
        6,
        7,
        8,
        6,
        9,
        10,
        17,
        13,
        18,
        19,
        11,
        20,
        12,
        11,
        21,
        22,
        14,
        23,
        16,
        24,
        16,
        25,
        26
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 33054, 10, -4 },
              { -28388, 10, -4 },
              { 48081, 10, -4 },
              { 17725, 10, -4 },
              { -5925, 10, -4 },
              { 5133, 10, -4 },
              { 29557, 10, -4 },
              { 19258, 10, -4 },
              { -18985, 10, -4 },
              { -4391, 10, -4 },
              { 82, 10, -2 },
              { -21302, 10, -4 },
              { 36817, 10, -4 },
              { -34094, 10, -4 },
              { -40702, 10, -4 },
              { -44037, 10, -4 },
              { 4015, 10, -4 },
              { 26487, 10, -4 },
              { 36707, 10, -4 },
              { 29018, 10, -4 },
              { -12885, 10, -4 },
              { 9398, 10, -4 },
              { -13531, 10, -4 },
              { -36317, 10, -4 },
              { -48096, 10, -4 },
              { -54079, 10, -4 },
              { 51, 10, -1 },
              { 53871, 10, -4 }
            },
            y {
              { 11853, 10, -4 },
              { -6757, 10, -4 },
              { 16433, 10, -4 },
              { -5422, 10, -4 },
              { -6163, 10, -4 },
              { 573, 10, -4 },
              { 178, 10, -3 },
              { -18154, 10, -4 },
              { 54, 10, -4 },
              { -18895, 10, -4 },
              { -24888, 10, -4 },
              { 12099, 10, -4 },
              { 10396, 10, -4 },
              { 175, 10, -2 },
              { -1199, 10, -4 },
              { 10788, 10, -4 },
              { 10494, 10, -4 },
              { 8204, 10, -4 },
              { -5427, 10, -4 },
              { -22924, 10, -4 },
              { -24286, 10, -4 },
              { -34794, 10, -4 },
              { 17289, 10, -4 },
              { 26918, 10, -4 },
              { -6825, 10, -4 },
              { 1481, 10, -3 },
              { 15104, 10, -4 },
              { 22476, 10, -4 }
            },
            z {
              { -1188, 10, -3 },
              { 6721, 10, -4 },
              { 4896, 10, -4 },
              { 4382, 10, -4 },
              { -507, 10, -4 },
              { 4682, 10, -4 },
              { 9916, 10, -4 },
              { -1109, 10, -4 },
              { -203, 10, -4 },
              { -5999, 10, -4 },
              { -6302, 10, -4 },
              { -6649, 10, -4 },
              { -285, 10, -4 },
              { -5941, 10, -4 },
              { 7188, 10, -4 },
              { 109, 10, -3 },
              { 9012, 10, -4 },
              { 1827, 10, -3 },
              { 14092, 10, -4 },
              { -1426, 10, -4 },
              { -10128, 10, -4 },
              { -10591, 10, -4 },
              { -1217, 10, -3 },
              { -10869, 10, -4 },
              { 12791, 10, -4 },
              { 1772, 10, -4 },
              { 14526, 10, -4 },
              { -839, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0429B8E700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 453407, 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 { 25372, 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 18342737420658701629",
                  "10608611 8 18192147101596440605",
                  "107287 299 18272935981699972207",
                  "10980938 120 18271520905834529755",
                  "11031198 65 18201717323412800023",
                  "11132069 177 18114184125015919573",
                  "11543360 7 14189282807355423952",
                  "11615756 256 18267870471601739809",
                  "11796584 16 11600008738669210181",
                  "12403259 118 18040709316039838292",
                  "13214271 11 18333730243337317311",
                  "13296909 8 15357965729816426487",
                  "13380535 21 18272933829789767599",
                  "13583140 156 17023446599676066071",
                  "14026960 21 18261679254489865133",
                  "14123255 52 18341046406387946216",
                  "14289901 80 17822012016615686435",
                  "14341114 328 17168147870568296984",
                  "14415576 193 18339361855441571636",
                  "15219456 202 18337392626275055059",
                  "15342168 16 18413109437970619485",
                  "15375358 24 18187644653241727969",
                  "15775835 57 18273493481139298471",
                  "17134986 127 18413389856495820454",
                  "1741750 31 18271240625132826258",
                  "1798214 20 10952055541578699164",
                  "1798214 55 18413387648619230208",
                  "18186145 218 17417806270610160256",
                  "18222031 100 12685093674524354490",
                  "204376 136 18343017808913559042",
                  "20645477 56 18270963582784118968",
                  "20645477 70 18057599868011261951",
                  "21499 59 18272364269833821703",
                  "21524375 3 18410008870835478930",
                  "21756936 100 17533789462438521716",
                  "231179 274 18411983555132551344",
                  "23227448 37 18125720334074395412",
                  "23557571 272 17968958408800138847",
                  "23559900 14 18120651327693292835",
                  "25 1 18060699494194785714",
                  "2916195 48 17916858157850833728",
                  "449060 50 18410014312796231393",
                  "449060 62 18342177730611429097",
                  "458136 41 18201168667200671747",
                  "4921388 177 15625931097393188141",
                  "4990 188 17060344028176796070",
                  "5104073 3 18261680251518228161",
                  "633830 44 17560531607374616133",
                  "7364860 26 18269837510851945542",
                  "7808743 9 18194400228777053608",
                  "81228 2 17551491671795262282",
                  "81539 233 18409728430713875374",
                  "9882013 296 18040718082299749717"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 31344, 10, -2 },
                  { 833, 10, -2 },
                  { 216, 10, -2 },
                  { 93, 10, -2 },
                  { 35, 10, -2 },
                  { 76, 10, -2 },
                  { -3, 10, -2 },
                  { -569, 10, -2 },
                  { 91, 10, -2 },
                  { -107, 10, -2 },
                  { -55, 10, -2 },
                  { -12, 10, -2 },
                  { -7, 10, -2 },
                  { 45, 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 { 675472, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1714, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              48,
              41,
              56,
              66,
              49,
              62,
              38,
              57,
              45,
              32,
              61,
              24,
              34,
              22,
              60,
              40,
              47,
              52,
              46,
              31,
              23,
              35,
              44,
              55,
              26,
              21,
              58,
              64,
              39,
              63,
              54,
              36,
              37,
              4,
              59,
              14,
              30,
              50,
              51,
              33,
              53,
              65,
              2,
              42,
              13,
              27,
              29,
              3,
              25,
              18,
              43,
              28,
              20,
              17,
              9,
              5,
              7,
              16,
              19,
              10,
              11,
              15,
              6,
              8,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.57",
          "14 -0.15",
          "15 0.16",
          "16 -0.15",
          "17 0.15",
          "2 -0.62",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.37",
          "28 0.37",
          "3 -0.8",
          "4 -0.14",
          "6 -0.15",
          "7 0.2",
          "8 -0.15",
          "9 0.31"
        }
      },
      {
        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 { 3, 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 donor",
          "6 2 9 12 14 15 16 rings",
          "6 4 5 6 8 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 3
    }
  }
}