PC-Compounds ::= {
  {
    id {
      id cid 244162
    },
    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
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13
      },
      aid2 {
        6,
        14,
        26,
        14,
        6,
        7,
        15,
        16,
        6,
        9,
        10,
        14,
        17,
        18,
        11,
        12,
        13,
        11,
        19,
        12,
        20,
        21,
        22,
        23,
        24,
        25
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 6444, 10, -4 },
              { 52588, 10, -4 },
              { 38173, 10, -4 },
              { 15508, 10, -4 },
              { -9855, 10, -4 },
              { 426, 10, -3 },
              { 29263, 10, -4 },
              { -35872, 10, -4 },
              { -12156, 10, -4 },
              { -20017, 10, -4 },
              { -25346, 10, -4 },
              { -33207, 10, -4 },
              { -49976, 10, -4 },
              { 40193, 10, -4 },
              { 14619, 10, -4 },
              { 14491, 10, -4 },
              { 30368, 10, -4 },
              { 30534, 10, -4 },
              { -4303, 10, -4 },
              { -18161, 10, -4 },
              { -27301, 10, -4 },
              { -41323, 10, -4 },
              { -56565, 10, -4 },
              { -50832, 10, -4 },
              { -53552, 10, -4 },
              { 59626, 10, -4 }
            },
            y {
              { 21014, 10, -4 },
              { 389, 10, -4 },
              { -17186, 10, -4 },
              { -1312, 10, -4 },
              { 4061, 10, -4 },
              { 892, 10, -3 },
              { 5256, 10, -4 },
              { -4888, 10, -4 },
              { -9504, 10, -4 },
              { 13341, 10, -4 },
              { -14041, 10, -4 },
              { 8804, 10, -4 },
              { -9742, 10, -4 },
              { -5113, 10, -4 },
              { -7436, 10, -4 },
              { -7721, 10, -4 },
              { 11408, 10, -4 },
              { 11641, 10, -4 },
              { -16971, 10, -4 },
              { 24037, 10, -4 },
              { -24732, 10, -4 },
              { 16032, 10, -4 },
              { -2717, 10, -4 },
              { -19366, 10, -4 },
              { -1094, 10, -3 },
              { -6443, 10, -4 }
            },
            z {
              { 4, 10, -4 },
              { 149, 10, -4 },
              { -146, 10, -4 },
              { 128, 10, -4 },
              { 22, 10, -4 },
              { 4, 10, -3 },
              { -11, 10, -3 },
              { -6, 10, -4 },
              { 84, 10, -4 },
              { -54, 10, -4 },
              { 69, 10, -4 },
              { -68, 10, -4 },
              { -3, 10, -3 },
              { -82, 10, -4 },
              { 9178, 10, -4 },
              { -8709, 10, -4 },
              { -9109, 10, -4 },
              { 8703, 10, -4 },
              { 161, 10, -4 },
              { -99, 10, -4 },
              { 137, 10, -4 },
              { -111, 10, -4 },
              { -5244, 10, -4 },
              { -5191, 10, -4 },
              { 10244, 10, -4 },
              { 223, 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 "0003B9C200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 298436, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25429, 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 {
                  "10465860 250 18131630071507923096",
                  "10968037 39 18408606989241217734",
                  "12032990 46 18411139125538284369",
                  "12670543 26 18262504941358451831",
                  "12815109 37 18411417328008430310",
                  "13288520 33 18411702088756318375",
                  "13690532 89 18410292527781916567",
                  "13862211 1 18411414034006300383",
                  "14115302 16 17676496093697081791",
                  "14123238 8 18412826893356888086",
                  "14252887 29 17918001564001897078",
                  "15048467 5 11530750497773985303",
                  "15196674 1 18338797814809433442",
                  "15242433 33 18408325488542357862",
                  "15536298 74 18341330106036585408",
                  "17804303 29 18341896303043129265",
                  "17834072 33 18337392737886215204",
                  "17834072 8 18260819407075679749",
                  "18186145 218 15864075394515952572",
                  "18522853 276 18341895199051813993",
                  "200 152 17988636407225885181",
                  "20645477 70 18411700972228702598",
                  "20871999 31 18114176410959360917",
                  "21267235 1 18410302418722619946",
                  "22485316 2 18410571769343971794",
                  "2297311 6 18202014209238707580",
                  "23402539 116 18059850671761507205",
                  "23463225 33 18410294687992295494",
                  "23559900 14 18339636862361565176",
                  "42 15 18412265038361651411",
                  "4214541 1 18410856529675570084",
                  "5104073 3 18412262817863579832",
                  "559249 180 18188765025114561522",
                  "7364860 26 18196653114690002520",
                  "77779 3 18410857646667468072",
                  "8809292 202 18188776166296644211",
                  "9709674 26 18411426085510576654"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 27051, 10, -2 },
                  { 965, 10, -2 },
                  { 161, 10, -2 },
                  { 6, 10, -1 },
                  { 562, 10, -2 },
                  { 19, 10, -2 },
                  { 0, 10, 0 },
                  { -346, 10, -2 },
                  { -1, 10, -2 },
                  { -19, 10, -2 },
                  { 0, 10, 0 },
                  { -7, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 55888, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1548, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              32,
              22,
              16,
              21,
              27,
              31,
              25,
              18,
              26,
              23,
              29,
              19,
              7,
              28,
              20,
              9,
              30,
              14,
              24,
              6,
              4,
              5,
              15,
              2,
              3,
              33,
              17,
              11,
              12,
              10,
              13,
              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 {
          "19",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.14",
          "14 0.66",
          "19 0.15",
          "2 -0.65",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "26 0.5",
          "3 -0.57",
          "4 0.06",
          "5 0.09",
          "6 0.42",
          "7 0.06",
          "8 -0.14",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 14 anion",
          "6 5 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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 2
    }
  }
}