PC-Compounds ::= {
  {
    id {
      id cid 67335796
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        10,
        14,
        7,
        14,
        18,
        21,
        18,
        11,
        14,
        7,
        8,
        13,
        9,
        12,
        18,
        15,
        22,
        11,
        16,
        17,
        15,
        23,
        24,
        25,
        26,
        27,
        19,
        28,
        20,
        29,
        20,
        30,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 28515, 10, -4 },
              { 2909, 10, -4 },
              { -50092, 10, -4 },
              { -34272, 10, -4 },
              { 15451, 10, -4 },
              { -17032, 10, -4 },
              { -832, 10, -3 },
              { -28164, 10, -4 },
              { -1074, 10, -3 },
              { 3713, 10, -3 },
              { 28449, 10, -4 },
              { -30583, 10, -4 },
              { -14362, 10, -4 },
              { 14371, 10, -4 },
              { -21873, 10, -4 },
              { 50598, 10, -4 },
              { 33451, 10, -4 },
              { -37434, 10, -4 },
              { 55294, 10, -4 },
              { 46849, 10, -4 },
              { -60144, 10, -4 },
              { -4002, 10, -4 },
              { -39192, 10, -4 },
              { -23632, 10, -4 },
              { -8175, 10, -4 },
              { -924, 10, -3 },
              { -23751, 10, -4 },
              { 5725, 10, -3 },
              { 2694, 10, -3 },
              { 65687, 10, -4 },
              { 50678, 10, -4 },
              { -69625, 10, -4 },
              { -57587, 10, -4 },
              { -6124, 10, -3 }
            },
            y {
              { 12916, 10, -4 },
              { 16098, 10, -4 },
              { -572, 10, -3 },
              { -22401, 10, -4 },
              { 1398, 10, -4 },
              { 292, 10, -3 },
              { 13267, 10, -4 },
              { 267, 10, -4 },
              { 20964, 10, -4 },
              { 1752, 10, -4 },
              { -3415, 10, -4 },
              { 7963, 10, -4 },
              { -5278, 10, -4 },
              { 9993, 10, -4 },
              { 18311, 10, -4 },
              { -2153, 10, -4 },
              { -12821, 10, -4 },
              { -10476, 10, -4 },
              { -11475, 10, -4 },
              { -16753, 10, -4 },
              { -15356, 10, -4 },
              { 29047, 10, -4 },
              { 5995, 10, -4 },
              { -7733, 10, -4 },
              { 37, 10, -4 },
              { -14559, 10, -4 },
              { 24299, 10, -4 },
              { 1925, 10, -4 },
              { -17009, 10, -4 },
              { -14633, 10, -4 },
              { -23994, 10, -4 },
              { -10075, 10, -4 },
              { -20393, 10, -4 },
              { -2261, 10, -3 }
            },
            z {
              { 15981, 10, -4 },
              { 9541, 10, -4 },
              { 2403, 10, -4 },
              { 1241, 10, -4 },
              { -3043, 10, -4 },
              { 5055, 10, -4 },
              { 1651, 10, -4 },
              { -2922, 10, -4 },
              { -9728, 10, -4 },
              { 6058, 10, -4 },
              { -3608, 10, -4 },
              { -14302, 10, -4 },
              { 17279, 10, -4 },
              { 682, 10, -3 },
              { -17704, 10, -4 },
              { 6775, 10, -4 },
              { -12871, 10, -4 },
              { 376, 10, -4 },
              { -2511, 10, -4 },
              { -12215, 10, -4 },
              { 5725, 10, -4 },
              { -12435, 10, -4 },
              { -20642, 10, -4 },
              { 22571, 10, -4 },
              { 24582, 10, -4 },
              { 14543, 10, -4 },
              { -26568, 10, -4 },
              { 14325, 10, -4 },
              { -20493, 10, -4 },
              { -213, 10, -3 },
              { -19355, 10, -4 },
              { 7036, 10, -4 },
              { 15094, 10, -4 },
              { -2391, 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 "0403767400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 618958, 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 { 20369, 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 {
                  "11128504 68 16515688857225031502",
                  "11578080 2 15265335160578789481",
                  "11796584 16 17973434417922018954",
                  "12236239 1 15936403420889987712",
                  "12363563 72 18341057350043659760",
                  "12596602 18 14907892820949982094",
                  "12633257 1 13254790235552003706",
                  "12788726 201 17168137919461342713",
                  "13402501 40 18341898497534586510",
                  "13533116 47 17632297912240396747",
                  "13544592 145 18410854391214198211",
                  "13544653 18 18060414729004276389",
                  "14251757 5 15719973447903191347",
                  "14251764 30 17677344925817768947",
                  "14294032 229 17024580089587304621",
                  "14341114 328 14405179586713563114",
                  "14386348 63 18341894090997737298",
                  "14849402 71 15050862310522665234",
                  "15238133 3 12895355516608532002",
                  "15375462 189 16343696634649336192",
                  "15475509 84 16558762182304241888",
                  "15537594 2 16988842791792347972",
                  "15961568 22 17677049174549621380",
                  "16752209 62 17385716989357012009",
                  "17349148 13 16950557762342355088",
                  "17870717 6 18261675870050173022",
                  "1813 80 18040715917916054533",
                  "19050596 39 15339110260762049016",
                  "19141452 34 18270962461924482551",
                  "19862831 5 15936413342570357656",
                  "200 152 17059761248449351564",
                  "20374829 77 18333730230257392547",
                  "20403669 9 18412547612897923878",
                  "20645477 70 18343580755305145400",
                  "20693207 138 18411418419040997412",
                  "20871999 31 17749105561057478117",
                  "21033650 10 17460609013287726708",
                  "21267235 1 17703517610732483174",
                  "21475661 188 9223224139957034246",
                  "22393880 68 18043809789076029990",
                  "231179 274 11314313828379122328",
                  "23227448 37 11386662839873773363",
                  "23402539 116 17385719171163448925",
                  "23503953 91 13758350089968556088",
                  "23557571 272 18261385663368539184",
                  "23559900 14 18334002900551555764",
                  "26918003 58 17775566455109632915",
                  "27216 239 9150876278885546677",
                  "2838139 119 10881668144395095867",
                  "3268164 11 17531241734143859916",
                  "4072396 5 15123522406371281593",
                  "4325135 7 18261395594150287020",
                  "46194498 28 18261394490000924196",
                  "4921388 177 18261394390726007229",
                  "5104073 3 17631448969848876874",
                  "5352402 22 17989492926293474678",
                  "56616090 284 17385729123056315675",
                  "58807428 26 14189584026560922077",
                  "59755656 215 18334008368023915411",
                  "59755656 520 18120092776140063769"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41343, 10, -2 },
                  { 1205, 10, -2 },
                  { 202, 10, -2 },
                  { 151, 10, -2 },
                  { 5, 10, -1 },
                  { 4, 10, -2 },
                  { -9, 10, -2 },
                  { -803, 10, -2 },
                  { -16, 10, -2 },
                  { -96, 10, -2 },
                  { -36, 10, -2 },
                  { 15, 10, -2 },
                  { 36, 10, -2 },
                  { 231, 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 { 894092, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2294, 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,
              32,
              67,
              70,
              76,
              77,
              74,
              80,
              50,
              17,
              53,
              75,
              52,
              18,
              35,
              81,
              55,
              72,
              63,
              28,
              65,
              83,
              82,
              71,
              54,
              78,
              34,
              16,
              56,
              68,
              62,
              57,
              51,
              33,
              31,
              64,
              79,
              21,
              29,
              25,
              9,
              14,
              41,
              42,
              23,
              45,
              84,
              40,
              24,
              12,
              43,
              36,
              30,
              3,
              15,
              39,
              5,
              22,
              48,
              13,
              4,
              10,
              60,
              49,
              6,
              46,
              47,
              11,
              27,
              73,
              58,
              2,
              66,
              44,
              61,
              26,
              37,
              38,
              59,
              19,
              8,
              7,
              20,
              69
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.08",
          "10 0.04",
          "11 0.23",
          "12 -0.15",
          "13 0.14",
          "14 0.44",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.63",
          "19 -0.15",
          "2 -0.15",
          "20 -0.15",
          "21 0.28",
          "22 0.15",
          "23 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.43",
          "30 0.15",
          "31 0.15",
          "4 -0.57",
          "5 -0.57",
          "6 -0.14",
          "7 0.08",
          "8 0.09",
          "9 -0.15"
        }
      },
      {
        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 { 4, 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 4 acceptor",
          "5 1 5 10 11 14 rings",
          "6 10 11 16 17 19 20 rings",
          "6 6 7 8 9 12 15 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}