PC-Compounds ::= {
  {
    id {
      id cid 25320820
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        17,
        18,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        22
      },
      aid2 {
        6,
        40,
        23,
        23,
        5,
        6,
        24,
        25,
        7,
        26,
        27,
        8,
        28,
        9,
        29,
        30,
        10,
        31,
        32,
        33,
        34,
        11,
        35,
        15,
        36,
        37,
        13,
        14,
        38,
        39,
        16,
        41,
        42,
        23,
        43,
        44,
        20,
        46,
        19,
        45,
        19,
        21,
        47,
        48,
        20,
        22,
        49,
        50,
        51,
        52,
        22,
        53,
        54
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 4,
        bottom 8,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 8,
        ltop 6,
        lbottom 31,
        right 10,
        rtop 11,
        rbottom 35,
        parity same,
        type planar
      },
      planar {
        left 15,
        ltop 11,
        lbottom 46,
        right 20,
        rtop 18,
        rbottom 52,
        parity same,
        type planar
      },
      planar {
        left 16,
        ltop 13,
        lbottom 45,
        right 19,
        rtop 17,
        rbottom 51,
        parity same,
        type planar
      },
      planar {
        left 21,
        ltop 17,
        lbottom 53,
        right 22,
        rtop 18,
        rbottom 54,
        parity same,
        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,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { -36407, 10, -4 },
              { -6838, 10, -4 },
              { -4691, 10, -4 },
              { -33358, 10, -4 },
              { -46561, 10, -4 },
              { -27279, 10, -4 },
              { -52122, 10, -4 },
              { -23904, 10, -4 },
              { -65512, 10, -4 },
              { -12106, 10, -4 },
              { 111, 10, -4 },
              { 23163, 10, -4 },
              { 21838, 10, -4 },
              { 14719, 10, -4 },
              { 8785, 10, -4 },
              { 30754, 10, -4 },
              { 34277, 10, -4 },
              { 30045, 10, -4 },
              { 36298, 10, -4 },
              { 21474, 10, -4 },
              { 44818, 10, -4 },
              { 42938, 10, -4 },
              { -44, 10, -3 },
              { -35162, 10, -4 },
              { -26133, 10, -4 },
              { -45065, 10, -4 },
              { -53913, 10, -4 },
              { -18323, 10, -4 },
              { -45021, 10, -4 },
              { -53384, 10, -4 },
              { -32081, 10, -4 },
              { -72934, 10, -4 },
              { -69294, 10, -4 },
              { -64561, 10, -4 },
              { -11201, 10, -4 },
              { -2582, 10, -4 },
              { 5342, 10, -4 },
              { 20328, 10, -4 },
              { 3366, 10, -3 },
              { -32142, 10, -4 },
              { 115, 10, -2 },
              { 24154, 10, -4 },
              { 16547, 10, -4 },
              { 18025, 10, -4 },
              { 32585, 10, -4 },
              { 4221, 10, -4 },
              { 24121, 10, -4 },
              { 3505, 10, -3 },
              { 24852, 10, -4 },
              { 32523, 10, -4 },
              { 42644, 10, -4 },
              { 26097, 10, -4 },
              { 54669, 10, -4 },
              { 51157, 10, -4 }
            },
            y {
              { 5556, 10, -4 },
              { -21871, 10, -4 },
              { -33419, 10, -4 },
              { -1681, 10, -4 },
              { 4168, 10, -4 },
              { 6315, 10, -4 },
              { -4046, 10, -4 },
              { 20843, 10, -4 },
              { 1372, 10, -4 },
              { 26055, 10, -4 },
              { 17755, 10, -4 },
              { -29447, 10, -4 },
              { -16583, 10, -4 },
              { -29053, 10, -4 },
              { 16509, 10, -4 },
              { -16819, 10, -4 },
              { 801, 10, -3 },
              { 27659, 10, -4 },
              { -5849, 10, -4 },
              { 20623, 10, -4 },
              { 11578, 10, -4 },
              { 20346, 10, -4 },
              { -28017, 10, -4 },
              { -11979, 10, -4 },
              { -2127, 10, -4 },
              { 14513, 10, -4 },
              { 4398, 10, -4 },
              { 95, 10, -3 },
              { -3954, 10, -4 },
              { -14492, 10, -4 },
              { 27876, 10, -4 },
              { 108, 10, -3 },
              { -4633, 10, -4 },
              { 11724, 10, -4 },
              { 36836, 10, -4 },
              { 7692, 10, -4 },
              { 22321, 10, -4 },
              { -38102, 10, -4 },
              { -30922, 10, -4 },
              { 9683, 10, -4 },
              { -15403, 10, -4 },
              { -8131, 10, -4 },
              { -38214, 10, -4 },
              { -20678, 10, -4 },
              { -26395, 10, -4 },
              { 11514, 10, -4 },
              { 9083, 10, -4 },
              { 14959, 10, -4 },
              { 29685, 10, -4 },
              { 37577, 10, -4 },
              { -6952, 10, -4 },
              { 18853, 10, -4 },
              { 7083, 10, -4 },
              { 22353, 10, -4 }
            },
            z {
              { 20159, 10, -4 },
              { 2179, 10, -3 },
              { 2202, 10, -4 },
              { -2462, 10, -4 },
              { -7551, 10, -4 },
              { 9165, 10, -4 },
              { -19187, 10, -4 },
              { 7095, 10, -4 },
              { -23929, 10, -4 },
              { 3388, 10, -4 },
              { 609, 10, -4 },
              { 2079, 10, -4 },
              { -6118, 10, -4 },
              { 14791, 10, -4 },
              { 12801, 10, -4 },
              { -18186, 10, -4 },
              { -18167, 10, -4 },
              { 4188, 10, -4 },
              { -23555, 10, -4 },
              { 14293, 10, -4 },
              { -8101, 10, -4 },
              { 1878, 10, -4 },
              { 12818, 10, -4 },
              { 879, 10, -4 },
              { -10702, 10, -4 },
              { -10855, 10, -4 },
              { 581, 10, -4 },
              { 12452, 10, -4 },
              { -27538, 10, -4 },
              { -16112, 10, -4 },
              { 8626, 10, -4 },
              { -15888, 10, -4 },
              { -32261, 10, -4 },
              { -27357, 10, -4 },
              { 2349, 10, -4 },
              { -2799, 10, -4 },
              { -7834, 10, -4 },
              { -4042, 10, -4 },
              { 4922, 10, -4 },
              { 27866, 10, -4 },
              { -9549, 10, -4 },
              { 429, 10, -4 },
              { 20541, 10, -4 },
              { 21063, 10, -4 },
              { -22995, 10, -4 },
              { 21341, 10, -4 },
              { -14298, 10, -4 },
              { -26624, 10, -4 },
              { -521, 10, -3 },
              { 8187, 10, -4 },
              { -32311, 10, -4 },
              { 23999, 10, -4 },
              { -9139, 10, -4 },
              { 8705, 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 "01825D7400000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 185219, 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 { 35575, 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 {
                  "108634 29 18269293373213665206",
                  "11595378 159 11167403677013019836",
                  "12166972 35 17680691649722740603",
                  "12596599 1 17488180383687030331",
                  "12596602 18 14764358166814015096",
                  "12661589 4 15839270503036266127",
                  "13617811 41 18041859375850143893",
                  "14251757 17 18198367184872080970",
                  "144659 39 15791996918315364047",
                  "14931854 50 18339934727217820980",
                  "15324115 91 17968085392056589183",
                  "15721738 202 16343431686432506599",
                  "19026451 147 18270101432060025247",
                  "20567600 347 18341324565955781512",
                  "20691752 17 18336554836684656872",
                  "20775438 99 18059560434229373119",
                  "23596394 208 18410288077958986717",
                  "238 59 18409736131648090802",
                  "3052486 1 18116718619740369482",
                  "437795 51 18336839654100537243",
                  "444735 86 18201142317940061509"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 45572, 10, -2 },
                  { 1086, 10, -2 },
                  { 414, 10, -2 },
                  { 235, 10, -2 },
                  { 1494, 10, -2 },
                  { 21, 10, -1 },
                  { -64, 10, -2 },
                  { -258, 10, -2 },
                  { -895, 10, -2 },
                  { -348, 10, -2 },
                  { 209, 10, -2 },
                  { 79, 10, -2 },
                  { 9, 10, -1 },
                  { 4, 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 { 864263, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2784, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              30,
              92,
              14,
              58,
              1,
              83,
              19,
              34,
              47,
              54,
              41,
              49,
              90,
              76,
              60,
              48,
              93,
              73,
              78,
              8,
              39,
              37,
              59,
              74,
              38,
              11,
              61,
              84,
              79,
              70,
              94,
              28,
              91,
              50,
              82,
              88,
              21,
              52,
              55,
              72,
              96,
              32,
              95,
              29,
              81,
              10,
              16,
              86,
              33,
              66,
              22,
              53,
              42,
              87,
              80,
              77,
              62,
              68,
              71,
              57,
              46,
              89,
              64,
              5,
              2,
              65,
              7,
              35,
              51,
              6,
              63,
              15,
              36,
              17,
              44,
              69,
              24,
              25,
              56,
              45,
              67,
              40,
              75,
              9,
              20,
              12,
              43,
              26,
              13,
              27,
              18,
              31,
              85,
              23,
              4
            }
          }
        }
      }
    },
    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 -0.68",
          "10 -0.29",
          "11 0.28",
          "13 0.14",
          "14 -0.11",
          "15 -0.29",
          "16 -0.29",
          "17 0.28",
          "18 0.28",
          "19 -0.29",
          "2 -0.9",
          "20 -0.29",
          "21 -0.29",
          "22 -0.29",
          "23 0.91",
          "3 -0.9",
          "31 0.15",
          "35 0.15",
          "40 0.4",
          "45 0.15",
          "46 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 0.42",
          "8 -0.29"
        }
      },
      {
        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 { 14, 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 {
          "7",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 9 hydrophobe",
          "3 2 3 23 anion",
          "4 12 13 14 16 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}