PC-Compounds ::= {
  {
    id {
      id cid 66881862
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        13,
        15,
        23,
        27,
        24,
        28,
        23,
        24,
        25,
        10,
        10,
        11,
        25,
        35,
        20,
        12,
        16,
        14,
        23,
        14,
        17,
        29,
        19,
        21,
        17,
        30,
        31,
        19,
        20,
        24,
        32,
        22,
        22,
        33,
        34,
        26,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 2234, 10, -4 },
              { -12625, 10, -4 },
              { 21106, 10, -4 },
              { -35551, 10, -4 },
              { 39722, 10, -4 },
              { -5667, 10, -3 },
              { 60283, 10, -4 },
              { 51462, 10, -4 },
              { -44708, 10, -4 },
              { 50619, 10, -4 },
              { -32826, 10, -4 },
              { -22955, 10, -4 },
              { -926, 10, -3 },
              { -11174, 10, -4 },
              { 14188, 10, -4 },
              { -30913, 10, -4 },
              { -1913, 10, -3 },
              { 28534, 10, -4 },
              { 16496, 10, -4 },
              { 38264, 10, -4 },
              { 23917, 10, -4 },
              { 35956, 10, -4 },
              { -24639, 10, -4 },
              { 3058, 10, -3 },
              { -55513, 10, -4 },
              { -66478, 10, -4 },
              { -12967, 10, -4 },
              { 2205, 10, -3 },
              { -3627, 10, -4 },
              { -38024, 10, -4 },
              { -17679, 10, -4 },
              { 9087, 10, -4 },
              { 22166, 10, -4 },
              { 43442, 10, -4 },
              { -456, 10, -2 },
              { -62598, 10, -4 },
              { -70281, 10, -4 },
              { -74674, 10, -4 },
              { -18762, 10, -4 },
              { -17207, 10, -4 },
              { -2702, 10, -4 },
              { 13874, 10, -4 },
              { 21038, 10, -4 },
              { 31561, 10, -4 }
            },
            y {
              { -25295, 10, -4 },
              { 20159, 10, -4 },
              { 17292, 10, -4 },
              { 18648, 10, -4 },
              { 6714, 10, -4 },
              { -10909, 10, -4 },
              { -215, 10, -3 },
              { 1374, 10, -3 },
              { 3027, 10, -4 },
              { 2795, 10, -4 },
              { -3977, 10, -4 },
              { 115, 10, -3 },
              { -18304, 10, -4 },
              { -6013, 10, -4 },
              { -18321, 10, -4 },
              { -16267, 10, -4 },
              { -2343, 10, -3 },
              { -2099, 10, -4 },
              { -9131, 10, -4 },
              { -4259, 10, -4 },
              { -20478, 10, -4 },
              { -13449, 10, -4 },
              { 13966, 10, -4 },
              { 7442, 10, -4 },
              { -692, 10, -4 },
              { 9661, 10, -4 },
              { 32878, 10, -4 },
              { 27301, 10, -4 },
              { -226, 10, -3 },
              { -20939, 10, -4 },
              { -32999, 10, -4 },
              { -7558, 10, -4 },
              { -27618, 10, -4 },
              { -15237, 10, -4 },
              { 11945, 10, -4 },
              { 19258, 10, -4 },
              { 10778, 10, -4 },
              { 6535, 10, -4 },
              { 40022, 10, -4 },
              { 3183, 10, -3 },
              { 36532, 10, -4 },
              { 34411, 10, -4 },
              { 22722, 10, -4 },
              { 32643, 10, -4 }
            },
            z {
              { 5628, 10, -4 },
              { 16548, 10, -4 },
              { -16243, 10, -4 },
              { 17954, 10, -4 },
              { -24694, 10, -4 },
              { -17677, 10, -4 },
              { -2328, 10, -4 },
              { 9983, 10, -4 },
              { -2902, 10, -4 },
              { 3935, 10, -4 },
              { -645, 10, -4 },
              { 7774, 10, -4 },
              { 3565, 10, -4 },
              { 9879, 10, -4 },
              { 5142, 10, -4 },
              { -6958, 10, -4 },
              { -4856, 10, -4 },
              { -5573, 10, -4 },
              { -5095, 10, -4 },
              { 4186, 10, -4 },
              { 14902, 10, -4 },
              { 14423, 10, -4 },
              { 14512, 10, -4 },
              { -16409, 10, -4 },
              { -10986, 10, -4 },
              { -10741, 10, -4 },
              { 23112, 10, -4 },
              { -26436, 10, -4 },
              { 1675, 10, -3 },
              { -13615, 10, -4 },
              { -9798, 10, -4 },
              { -12903, 10, -4 },
              { 22902, 10, -4 },
              { 22103, 10, -4 },
              { 1898, 10, -4 },
              { -1427, 10, -3 },
              { -548, 10, -4 },
              { -1727, 10, -3 },
              { 1719, 10, -3 },
              { 33142, 10, -4 },
              { 23987, 10, -4 },
              { -24991, 10, -4 },
              { -3632, 10, -3 },
              { -25603, 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 "03FC894600000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1067502, 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 { 50831, 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 18273496796796334227",
                  "10670039 82 18272935973431590010",
                  "11640471 11 18334586736783101554",
                  "11828532 37 17987512778982825799",
                  "12156800 1 13107000707281567996",
                  "12166972 35 18262227842061988651",
                  "12236239 1 18336537257626334739",
                  "12633257 1 16515676780220282250",
                  "12788726 201 18130784513080711803",
                  "13583140 156 17095533898066678811",
                  "13782708 43 16056884606653516854",
                  "13965767 371 17975425611714869760",
                  "14464042 87 18341609291906224297",
                  "14739800 52 18128795595805151658",
                  "14790565 3 17197993882493910065",
                  "15295992 7 16153709859605642174",
                  "15475509 8 17060070212055214977",
                  "192875 21 18259987071882730956",
                  "20511986 3 18336811065763993108",
                  "20715895 44 18188481364458102045",
                  "20739085 24 17896044252698118994",
                  "21033648 29 15502663753649928164",
                  "21033650 10 17702967841184360962",
                  "21133410 90 18126535999898855797",
                  "21298829 104 18259700086283904789",
                  "21315764 21 17822015366933614981",
                  "22122407 14 17385733469326245197",
                  "235170 7 16128382540524754884",
                  "23557571 272 17132115727637583667",
                  "23559900 14 17845356912195774049",
                  "2838139 119 17385995175116612295",
                  "46194498 28 16056591088804597440",
                  "465052 167 10087344699650774271",
                  "474 4 18040719164494780834",
                  "57724786 102 16298673892565677086",
                  "5895379 119 18198366042774874292",
                  "6609424 69 16386254065263771821"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51931, 10, -2 },
                  { 1253, 10, -2 },
                  { 292, 10, -2 },
                  { 221, 10, -2 },
                  { 55, 10, -1 },
                  { 103, 10, -2 },
                  { 17, 10, -2 },
                  { 229, 10, -2 },
                  { 429, 10, -2 },
                  { -19, 10, -2 },
                  { -56, 10, -2 },
                  { -16, 10, -2 },
                  { 198, 10, -2 },
                  { -287, 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 { 1111662, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2874, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              5,
              51,
              83,
              47,
              56,
              30,
              66,
              75,
              28,
              55,
              39,
              82,
              81,
              41,
              4,
              35,
              24,
              85,
              32,
              79,
              18,
              36,
              42,
              63,
              16,
              1,
              27,
              15,
              72,
              80,
              76,
              33,
              74,
              31,
              49,
              40,
              29,
              60,
              10,
              46,
              19,
              14,
              11,
              78,
              65,
              13,
              61,
              84,
              71,
              7,
              3,
              37,
              20,
              25,
              68,
              77,
              48,
              73,
              50,
              22,
              12,
              64,
              69,
              17,
              59,
              38,
              34,
              53,
              9,
              21,
              54,
              26,
              57,
              70,
              43,
              58,
              52,
              23,
              44,
              67,
              45,
              6,
              62,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.17",
          "10 0.91",
          "11 0.12",
          "12 0.09",
          "13 0.08",
          "14 -0.15",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 0.09",
          "19 -0.15",
          "2 -0.43",
          "20 0.13",
          "21 -0.15",
          "22 -0.15",
          "23 0.63",
          "24 0.63",
          "25 0.57",
          "26 0.06",
          "27 0.28",
          "28 0.28",
          "29 0.15",
          "3 -0.43",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.37",
          "4 -0.57",
          "5 -0.57",
          "6 -0.57",
          "7 -0.52",
          "8 -0.52",
          "9 -0.55"
        }
      },
      {
        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 { 9, 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 {
          "10",
          "1 1 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 anion",
          "1 8 acceptor",
          "1 9 donor",
          "6 11 12 13 14 16 17 rings",
          "6 15 18 19 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 9
    }
  }
}