PC-Compounds ::= {
  {
    id {
      id cid 68049
    },
    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,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        6,
        3,
        4,
        5,
        6,
        8,
        11,
        9,
        12,
        10,
        13,
        7,
        20,
        21,
        14,
        28,
        15,
        29,
        16,
        30,
        17,
        31,
        18,
        32,
        19,
        33,
        22,
        34,
        23,
        35,
        24,
        36,
        22,
        37,
        23,
        38,
        24,
        39,
        25,
        40,
        26,
        41,
        42,
        43,
        44,
        27,
        45,
        27,
        46,
        47
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 799, 10, -4 },
              { 5512, 10, -4 },
              { -834, 10, -4 },
              { 7052, 10, -4 },
              { 18725, 10, -4 },
              { -4168, 10, -4 },
              { -18647, 10, -4 },
              { -12856, 10, -4 },
              { 9135, 10, -4 },
              { 17825, 10, -4 },
              { 6312, 10, -4 },
              { 6204, 10, -4 },
              { 30093, 10, -4 },
              { -18453, 10, -4 },
              { 10509, 10, -4 },
              { 29579, 10, -4 },
              { 714, 10, -4 },
              { 7578, 10, -4 },
              { 41846, 10, -4 },
              { -24819, 10, -4 },
              { -26365, 10, -4 },
              { -11669, 10, -4 },
              { 973, 10, -3 },
              { 41589, 10, -4 },
              { -38709, 10, -4 },
              { -40256, 10, -4 },
              { -46426, 10, -4 },
              { -18043, 10, -4 },
              { 10538, 10, -4 },
              { 8545, 10, -4 },
              { 16296, 10, -4 },
              { 4794, 10, -4 },
              { 30813, 10, -4 },
              { -28007, 10, -4 },
              { 12348, 10, -4 },
              { 29372, 10, -4 },
              { 6086, 10, -4 },
              { 7037, 10, -4 },
              { 51204, 10, -4 },
              { -18911, 10, -4 },
              { -21738, 10, -4 },
              { -15985, 10, -4 },
              { 1085, 10, -3 },
              { 50739, 10, -4 },
              { -43513, 10, -4 },
              { -46267, 10, -4 },
              { -57241, 10, -4 }
            },
            y {
              { 4763, 10, -4 },
              { -249, 10, -4 },
              { 4893, 10, -4 },
              { -15649, 10, -4 },
              { 7451, 10, -4 },
              { 3008, 10, -4 },
              { 3719, 10, -4 },
              { -268, 10, -4 },
              { -20084, 10, -4 },
              { 20905, 10, -4 },
              { 14001, 10, -4 },
              { -23586, 10, -4 },
              { 97, 10, -4 },
              { 4265, 10, -4 },
              { -3384, 10, -3 },
              { 27756, 10, -4 },
              { 18532, 10, -4 },
              { -37342, 10, -4 },
              { 6949, 10, -4 },
              { 15862, 10, -4 },
              { -7739, 10, -4 },
              { 13663, 10, -4 },
              { -42468, 10, -4 },
              { 20778, 10, -4 },
              { 16545, 10, -4 },
              { -7053, 10, -4 },
              { 5089, 10, -4 },
              { -8107, 10, -4 },
              { -13887, 10, -4 },
              { 26475, 10, -4 },
              { 17564, 10, -4 },
              { -19914, 10, -4 },
              { -1061, 10, -3 },
              { 338, 10, -4 },
              { -37828, 10, -4 },
              { 38517, 10, -4 },
              { 25685, 10, -4 },
              { -4406, 10, -3 },
              { 1524, 10, -4 },
              { 24861, 10, -4 },
              { -17262, 10, -4 },
              { 17123, 10, -4 },
              { -53173, 10, -4 },
              { 2611, 10, -3 },
              { 25999, 10, -4 },
              { -15971, 10, -4 },
              { 5622, 10, -4 }
            },
            z {
              { -25229, 10, -4 },
              { -1309, 10, -4 },
              { 12232, 10, -4 },
              { 772, 10, -4 },
              { -4772, 10, -4 },
              { -13867, 10, -4 },
              { -12734, 10, -4 },
              { 15653, 10, -4 },
              { 13472, 10, -4 },
              { -6408, 10, -4 },
              { 1922, 10, -3 },
              { -10253, 10, -4 },
              { -5874, 10, -4 },
              { 27598, 10, -4 },
              { 15333, 10, -4 },
              { -9486, 10, -4 },
              { 31166, 10, -4 },
              { -8391, 10, -4 },
              { -8952, 10, -4 },
              { -9725, 10, -4 },
              { -1466, 10, -3 },
              { 35354, 10, -4 },
              { 4402, 10, -4 },
              { -10757, 10, -4 },
              { -8641, 10, -4 },
              { -13576, 10, -4 },
              { -10567, 10, -4 },
              { 10325, 10, -4 },
              { 2224, 10, -3 },
              { -5681, 10, -4 },
              { 17216, 10, -4 },
              { -20337, 10, -4 },
              { -4534, 10, -4 },
              { 30953, 10, -4 },
              { 25267, 10, -4 },
              { -10942, 10, -4 },
              { 37329, 10, -4 },
              { -16909, 10, -4 },
              { -9938, 10, -4 },
              { -8219, 10, -4 },
              { -17075, 10, -4 },
              { 447, 10, -2 },
              { 5844, 10, -4 },
              { -13162, 10, -4 },
              { -6296, 10, -4 },
              { -15087, 10, -4 },
              { -9723, 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 "000109D100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 137429, 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 { 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 {
                  "107951 10 17121369281344991296",
                  "10863032 1 17894624893990314946",
                  "11135609 187 18412831257729431198",
                  "11421498 54 18059863848441466521",
                  "11578080 2 16739790084495469884",
                  "11582403 64 16952226906486632501",
                  "12035759 4 17916028958009637654",
                  "12156800 1 17325174804109193939",
                  "12293681 160 17846218894867861208",
                  "12592029 89 18260823778782908358",
                  "12788726 201 17417827174690918636",
                  "13009979 54 17485645949150280927",
                  "13149001 5 17628070414691235376",
                  "133893 2 18121795936598703786",
                  "13583140 156 17690603751442030209",
                  "13911987 19 17609525755821372086",
                  "14022347 108 16630232641918318853",
                  "15238133 3 17344617138159754977",
                  "16114785 44 16882456425911258804",
                  "16945 1 17677872600560832740",
                  "17876694 64 17409925834666895361",
                  "17980427 26 17692580716229573256",
                  "1813 80 17690831268597037607",
                  "18915476 22 18116732736986771587",
                  "20600515 1 16055725734430506683",
                  "20602899 9 18339087111005771886",
                  "229495 10 18194982746416781665",
                  "23419403 2 17245021170864008626",
                  "23559900 14 17976504305904836853",
                  "238 59 18260271819555722182",
                  "244849 19 17462030690286022057",
                  "298252 57 17968931019577596132",
                  "35225 105 17693702419821388598",
                  "376196 1 17531231881668822357",
                  "394222 165 18336257964339782938",
                  "404807 78 17608916918811984535",
                  "5845 1 14187566366994749489",
                  "8509985 295 17414695602762043541"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54978, 10, -2 },
                  { 586, 10, -2 },
                  { 389, 10, -2 },
                  { 295, 10, -2 },
                  { 219, 10, -2 },
                  { 489, 10, -2 },
                  { 295, 10, -2 },
                  { -38, 10, -1 },
                  { -431, 10, -2 },
                  { -288, 10, -2 },
                  { 5, 10, -1 },
                  { 136, 10, -2 },
                  { -142, 10, -2 },
                  { -112, 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 { 1234142, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2868, 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 "2010.05.05"
            },
            value ivec {
              1,
              5,
              3,
              4,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "47",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 0.49",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.14",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.14",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.14",
          "6 0.42",
          "7 0.09",
          "8 -0.15",
          "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 { 5, 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",
          "6 3 8 11 14 17 22 rings",
          "6 4 9 12 15 18 23 rings",
          "6 5 10 13 16 19 24 rings",
          "6 7 20 21 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}