PC-Compounds ::= {
  {
    id {
      id cid 70129335
    },
    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,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14
      },
      aid2 {
        13,
        28,
        13,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        8,
        15,
        9,
        16,
        17,
        18,
        13,
        19,
        20,
        21,
        22,
        23,
        14,
        24,
        25,
        26,
        27
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop 3,
        lbottom 11,
        right 12,
        rtop 14,
        rbottom 24,
        parity any,
        type planar
      }
    },
    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 {
              { 50212, 10, -4 },
              { 33102, 10, -4 },
              { -1362, 10, -3 },
              { 13608, 10, -4 },
              { -2782, 10, -3 },
              { -6456, 10, -4 },
              { -7169, 10, -4 },
              { 7158, 10, -4 },
              { 6445, 10, -4 },
              { 28165, 10, -4 },
              { -31883, 10, -4 },
              { -36961, 10, -4 },
              { 37053, 10, -4 },
              { -51834, 10, -4 },
              { -11315, 10, -4 },
              { -12553, 10, -4 },
              { 12629, 10, -4 },
              { 11363, 10, -4 },
              { 30922, 10, -4 },
              { 30376, 10, -4 },
              { -33058, 10, -4 },
              { -24259, 10, -4 },
              { -41207, 10, -4 },
              { -33312, 10, -4 },
              { -55018, 10, -4 },
              { -55627, 10, -4 },
              { -5655, 10, -3 },
              { 55959, 10, -4 }
            },
            y {
              { -1282, 10, -4 },
              { 10185, 10, -4 },
              { 581, 10, -4 },
              { -4226, 10, -4 },
              { 3078, 10, -4 },
              { 7954, 10, -4 },
              { -9198, 10, -4 },
              { 5552, 10, -4 },
              { -11602, 10, -4 },
              { -6787, 10, -4 },
              { 17092, 10, -4 },
              { -6827, 10, -4 },
              { 1668, 10, -4 },
              { -6186, 10, -4 },
              { 15589, 10, -4 },
              { -15015, 10, -4 },
              { 11373, 10, -4 },
              { -19224, 10, -4 },
              { -4813, 10, -4 },
              { -17344, 10, -4 },
              { 23511, 10, -4 },
              { 21526, 10, -4 },
              { 17205, 10, -4 },
              { -16629, 10, -4 },
              { -12409, 10, -4 },
              { 3936, 10, -4 },
              { -10075, 10, -4 },
              { 4197, 10, -4 }
            },
            z {
              { 923, 10, -4 },
              { 10473, 10, -4 },
              { -588, 10, -4 },
              { -4297, 10, -4 },
              { 1339, 10, -4 },
              { -10016, 10, -4 },
              { 6985, 10, -4 },
              { -1187, 10, -3 },
              { 5131, 10, -4 },
              { -6277, 10, -4 },
              { 5538, 10, -4 },
              { -712, 10, -4 },
              { 263, 10, -3 },
              { 741, 10, -4 },
              { -16044, 10, -4 },
              { 14431, 10, -4 },
              { -19239, 10, -4 },
              { 11117, 10, -4 },
              { -16706, 10, -4 },
              { -4283, 10, -4 },
              { -3252, 10, -4 },
              { 12048, 10, -4 },
              { 11247, 10, -4 },
              { -3785, 10, -4 },
              { 9159, 10, -4 },
              { 2284, 10, -4 },
              { -8342, 10, -4 },
              { 6683, 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 "042E16B700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 332468, 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 { 30505, 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 {
                  "10130415 120 16805328803083614772",
                  "11132069 177 18114465569774728989",
                  "11401426 45 17821725044413236863",
                  "11806522 49 18335138730596515639",
                  "12119455 92 18202276983795838774",
                  "12251169 10 18186801413443007916",
                  "124424 183 14923946751888418669",
                  "13690532 89 17313104167832898623",
                  "13760787 5 16443358558491426471",
                  "14289901 80 17989766687524927787",
                  "14943859 89 15267338531036095622",
                  "14993402 34 17385728010195581438",
                  "15209294 21 18263929843196853361",
                  "16945 1 17240494575960603535",
                  "17862501 102 18260827115993544395",
                  "18186145 218 18270124504502571620",
                  "18522853 276 18334861619348626285",
                  "19026448 4 17846223206761409367",
                  "200 152 18260545641517948255",
                  "20645476 183 15769765867038509332",
                  "20645477 70 13334723622937372000",
                  "21501925 9 18113621204984682133",
                  "23402539 116 18412257363846073911",
                  "23557571 272 17775012267090104809",
                  "23559900 14 17916588618308585406",
                  "265663 24 18202561782803020646",
                  "2748010 2 17171232911085244519",
                  "4072396 5 17095787867951317771",
                  "449060 50 17775284975843041278",
                  "69090 78 18343581867105939775",
                  "7495541 125 16558460997896792371"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 27637, 10, -2 },
                  { 888, 10, -2 },
                  { 123, 10, -2 },
                  { 97, 10, -2 },
                  { 16, 10, -2 },
                  { 19, 10, -2 },
                  { -6, 10, -2 },
                  { -32, 10, -2 },
                  { 124, 10, -2 },
                  { -64, 10, -2 },
                  { 17, 10, -2 },
                  { 29, 10, -2 },
                  { 18, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 567183, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 16, 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,
              4,
              9,
              8,
              5,
              10,
              6,
              3,
              7,
              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 {
          "20",
          "1 -0.65",
          "10 0.2",
          "11 0.14",
          "12 -0.29",
          "13 0.66",
          "14 0.14",
          "15 0.15",
          "16 0.15",
          "17 0.15",
          "18 0.15",
          "2 -0.57",
          "24 0.15",
          "28 0.5",
          "3 0.03",
          "4 -0.14",
          "5 -0.17",
          "6 -0.15",
          "7 -0.15",
          "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 { 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 {
          "6",
          "1 1 acceptor",
          "1 11 hydrophobe",
          "1 14 hydrophobe",
          "1 2 acceptor",
          "3 1 2 13 anion",
          "6 3 4 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}