PC-Compounds ::= {
  {
    id {
      id cid 9930803
    },
    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 {
        s,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        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,
        1,
        1,
        1,
        2,
        3,
        4,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        5,
        6,
        21,
        27,
        24,
        24,
        24,
        10,
        16,
        39,
        16,
        17,
        16,
        18,
        11,
        12,
        28,
        13,
        29,
        30,
        14,
        31,
        32,
        15,
        33,
        34,
        15,
        35,
        36,
        37,
        38,
        19,
        20,
        20,
        24,
        22,
        23,
        40,
        25,
        26,
        25,
        41,
        26,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 58224, 10, -4 },
              { -10511, 10, -4 },
              { -29092, 10, -4 },
              { -27416, 10, -4 },
              { 59382, 10, -4 },
              { 66743, 10, -4 },
              { -30409, 10, -4 },
              { -7901, 10, -4 },
              { -25401, 10, -4 },
              { -27104, 10, -4 },
              { -38482, 10, -4 },
              { -2415, 10, -3 },
              { -50956, 10, -4 },
              { -36674, 10, -4 },
              { -47697, 10, -4 },
              { -2096, 10, -3 },
              { 1047, 10, -4 },
              { -15917, 10, -4 },
              { 14841, 10, -4 },
              { -2412, 10, -4 },
              { 41537, 10, -4 },
              { 24969, 10, -4 },
              { 1811, 10, -3 },
              { -20624, 10, -4 },
              { 38299, 10, -4 },
              { 31442, 10, -4 },
              { 61112, 10, -4 },
              { -18202, 10, -4 },
              { -4115, 10, -3 },
              { -34989, 10, -4 },
              { -19776, 10, -4 },
              { -16685, 10, -4 },
              { -55617, 10, -4 },
              { -58352, 10, -4 },
              { -34121, 10, -4 },
              { -40363, 10, -4 },
              { -44542, 10, -4 },
              { -56716, 10, -4 },
              { -40116, 10, -4 },
              { 4806, 10, -4 },
              { 22886, 10, -4 },
              { 10496, 10, -4 },
              { 45997, 10, -4 },
              { 33727, 10, -4 },
              { 54312, 10, -4 },
              { 7146, 10, -3 },
              { 59485, 10, -4 }
            },
            y {
              { 9628, 10, -4 },
              { -46932, 10, -4 },
              { -39753, 10, -4 },
              { -42478, 10, -4 },
              { 2007, 10, -3 },
              { -216, 10, -3 },
              { 8136, 10, -4 },
              { 2021, 10, -4 },
              { -14518, 10, -4 },
              { 22163, 10, -4 },
              { 29422, 10, -4 },
              { 28524, 10, -4 },
              { 31038, 10, -4 },
              { 30142, 10, -4 },
              { 37626, 10, -4 },
              { -1743, 10, -4 },
              { -7869, 10, -4 },
              { -239, 10, -2 },
              { -3648, 10, -4 },
              { -21135, 10, -4 },
              { 4523, 10, -4 },
              { -1232, 10, -3 },
              { 9126, 10, -4 },
              { -37971, 10, -4 },
              { -8241, 10, -4 },
              { 13207, 10, -4 },
              { 17045, 10, -4 },
              { 23043, 10, -4 },
              { 24097, 10, -4 },
              { 39385, 10, -4 },
              { 38456, 10, -4 },
              { 22767, 10, -4 },
              { 21274, 10, -4 },
              { 37107, 10, -4 },
              { 35553, 10, -4 },
              { 20277, 10, -4 },
              { 47991, 10, -4 },
              { 38027, 10, -4 },
              { 5234, 10, -4 },
              { -28983, 10, -4 },
              { -22241, 10, -4 },
              { 16108, 10, -4 },
              { -15115, 10, -4 },
              { 23207, 10, -4 },
              { 25491, 10, -4 },
              { 20523, 10, -4 },
              { 9548, 10, -4 }
            },
            z {
              { 1214, 10, -4 },
              { 3756, 10, -4 },
              { 12334, 10, -4 },
              { -9175, 10, -4 },
              { 11296, 10, -4 },
              { 2007, 10, -4 },
              { -5305, 10, -4 },
              { -2755, 10, -4 },
              { -1806, 10, -4 },
              { -6969, 10, -4 },
              { -14217, 10, -4 },
              { 665, 10, -3 },
              { -5526, 10, -4 },
              { 15267, 10, -4 },
              { 7839, 10, -4 },
              { -3227, 10, -4 },
              { -717, 10, -4 },
              { 204, 10, -4 },
              { -25, 10, -3 },
              { 846, 10, -4 },
              { 651, 10, -4 },
              { -4404, 10, -4 },
              { 4355, 10, -4 },
              { 1769, 10, -4 },
              { -3953, 10, -4 },
              { 4805, 10, -4 },
              { -14691, 10, -4 },
              { -13331, 10, -4 },
              { -23427, 10, -4 },
              { -1722, 10, -3 },
              { 499, 10, -3 },
              { 12236, 10, -4 },
              { -3762, 10, -4 },
              { -10876, 10, -4 },
              { 2445, 10, -3 },
              { 18331, 10, -4 },
              { 6121, 10, -4 },
              { 14051, 10, -4 },
              { -5271, 10, -4 },
              { 2721, 10, -4 },
              { -8321, 10, -4 },
              { 7752, 10, -4 },
              { -7348, 10, -4 },
              { 8381, 10, -4 },
              { -15957, 10, -4 },
              { -1498, 10, -3 },
              { -22458, 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 "0097883300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 524787, 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 { 40614, 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 {
                  "10319688 45 17908419504707654222",
                  "10411042 1 17905606962495773855",
                  "10937287 8 18266739086952581613",
                  "11056379 131 18266186204671982502",
                  "12107183 9 18117827821194557098",
                  "12293681 160 17773870913638042649",
                  "12390115 104 18341341002336973245",
                  "12788726 201 18266441257031201219",
                  "13140716 1 18049166863013372795",
                  "13540713 4 18201449082074672310",
                  "138480 1 17041759786549955751",
                  "13911987 19 18263632975532686173",
                  "13955234 65 17688034107342825051",
                  "14508225 48 17981031235599971423",
                  "14565420 104 18052831247701380553",
                  "14713325 29 18339646740712291586",
                  "14747281 78 17414183242337047540",
                  "14790565 3 18195248814886852136",
                  "14849402 71 17835245540930959299",
                  "15131766 46 15264233690392730944",
                  "15230672 131 18263366902820271486",
                  "15463212 79 18260821571005993345",
                  "15927050 60 18339358552596942718",
                  "16087824 20 18410570735312681287",
                  "16126227 98 18412549799316105873",
                  "17844677 252 18265899241096208952",
                  "17980427 26 17980186501199754671",
                  "18608769 82 18342736334633330129",
                  "18785283 64 17831017923354666499",
                  "19319366 153 18055065463728901781",
                  "19427546 20 18336835307229760292",
                  "19784866 34 18196088846466262985",
                  "20101258 96 18049449432895397235",
                  "20238998 120 17980479281010753655",
                  "21033648 29 18412537687249803736",
                  "21120745 212 17975716183200094341",
                  "21796203 349 16890082685606122962",
                  "23558518 356 18116433833091146576",
                  "23559900 14 18050275166180558826",
                  "23845131 108 18263930926245530273",
                  "23929065 36 18125979780205763850",
                  "283562 15 18263075685776221003",
                  "2838139 119 18059003978656821048",
                  "3418910 222 17682403894929463308",
                  "4058900 60 18123477072671837273",
                  "4073 2 18412260654239253000",
                  "4258327 124 17894921766536039645",
                  "4409770 3 18336260232710191139",
                  "474 4 18052251800657060449",
                  "508180 173 16128088945435328424",
                  "5104073 3 18334568045781372456",
                  "57634706 229 18200333033984387696",
                  "5969126 39 18127680745952881855",
                  "59755656 520 18336821992171597340",
                  "633830 44 17985262963549266933",
                  "6673363 416 17616550883925596940",
                  "77188 2 17617377720394386663",
                  "7808743 9 18407476665587106084",
                  "9981440 41 18264210210509819521"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51099, 10, -2 },
                  { 1323, 10, -2 },
                  { 577, 10, -2 },
                  { 108, 10, -2 },
                  { 1695, 10, -2 },
                  { 686, 10, -2 },
                  { 3, 10, -2 },
                  { -1513, 10, -2 },
                  { 42, 10, -2 },
                  { -923, 10, -2 },
                  { -75, 10, -2 },
                  { -36, 10, -2 },
                  { -65, 10, -2 },
                  { 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 { 1079234, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2902, 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,
              4,
              38,
              47,
              51,
              21,
              44,
              25,
              10,
              42,
              48,
              32,
              39,
              20,
              8,
              31,
              9,
              45,
              40,
              50,
              26,
              29,
              49,
              5,
              18,
              43,
              12,
              36,
              15,
              7,
              33,
              30,
              46,
              14,
              11,
              19,
              24,
              28,
              23,
              16,
              2,
              41,
              13,
              34,
              37,
              17,
              27,
              3,
              22,
              6,
              35
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 1.2",
          "10 0.37",
          "16 0.72",
          "17 0.31",
          "18 0.17",
          "2 -0.34",
          "20 -0.15",
          "21 -0.01",
          "22 -0.15",
          "23 -0.15",
          "24 1.16",
          "25 -0.15",
          "26 -0.15",
          "27 0.11",
          "3 -0.34",
          "39 0.4",
          "4 -0.34",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.65",
          "6 -0.65",
          "7 -0.87",
          "8 -0.62",
          "9 -0.62"
        }
      },
      {
        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 { 62, 10, -1 }
      },
      {
        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 {
          "8",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 9 acceptor",
          "4 7 8 9 16 cation",
          "6 10 11 12 13 14 15 rings",
          "6 19 21 22 23 25 26 rings",
          "6 8 9 16 17 18 20 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 3
    }
  }
}