PC-Compounds ::= {
  {
    id {
      id cid 965
    },
    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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        20,
        54,
        20,
        4,
        5,
        21,
        22,
        8,
        23,
        24,
        11,
        25,
        26,
        7,
        9,
        27,
        28,
        10,
        29,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        14,
        35,
        36,
        15,
        37,
        38,
        16,
        39,
        40,
        17,
        41,
        42,
        18,
        43,
        44,
        19,
        45,
        46,
        17,
        47,
        48,
        20,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 16,
        ltop 12,
        lbottom 47,
        right 17,
        rtop 13,
        rbottom 48,
        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,
          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 {
              { -63094, 10, -4 },
              { -61506, 10, -4 },
              { 25736, 10, -4 },
              { 28753, 10, -4 },
              { 11443, 10, -4 },
              { 3128, 10, -4 },
              { -1137, 10, -3 },
              { 43285, 10, -4 },
              { 11232, 10, -4 },
              { -19408, 10, -4 },
              { 808, 10, -3 },
              { 47867, 10, -4 },
              { 25761, 10, -4 },
              { -33828, 10, -4 },
              { 8975, 10, -4 },
              { 40163, 10, -4 },
              { 33472, 10, -4 },
              { -42205, 10, -4 },
              { -14, 10, -4 },
              { -5647, 10, -3 },
              { 2728, 10, -3 },
              { 32809, 10, -4 },
              { 2674, 10, -3 },
              { 21918, 10, -4 },
              { 4332, 10, -4 },
              { 9781, 10, -4 },
              { 7621, 10, -4 },
              { 3343, 10, -4 },
              { -11557, 10, -4 },
              { -16053, 10, -4 },
              { 44669, 10, -4 },
              { 499, 10, -2 },
              { 11008, 10, -4 },
              { 6507, 10, -4 },
              { -14635, 10, -4 },
              { -19419, 10, -4 },
              { -2089, 10, -4 },
              { 1475, 10, -3 },
              { 58424, 10, -4 },
              { 47443, 10, -4 },
              { 30751, 10, -4 },
              { 25977, 10, -4 },
              { -38534, 10, -4 },
              { -33807, 10, -4 },
              { 6162, 10, -4 },
              { 19335, 10, -4 },
              { 40176, 10, -4 },
              { 33597, 10, -4 },
              { -4242, 10, -3 },
              { -37669, 10, -4 },
              { -10386, 10, -4 },
              { 214, 10, -4 },
              { 3297, 10, -4 },
              { -72374, 10, -4 }
            },
            y {
              { -9359, 10, -4 },
              { 3643, 10, -4 },
              { -20952, 10, -4 },
              { -12849, 10, -4 },
              { -26456, 10, -4 },
              { 21103, 10, -4 },
              { 19513, 10, -4 },
              { -8007, 10, -4 },
              { 29473, 10, -4 },
              { 10884, 10, -4 },
              { -35378, 10, -4 },
              { 956, 10, -4 },
              { 31547, 10, -4 },
              { 9035, 10, -4 },
              { -28676, 10, -4 },
              { 13813, 10, -4 },
              { 18695, 10, -4 },
              { 679, 10, -4 },
              { -16499, 10, -4 },
              { -1167, 10, -4 },
              { -14666, 10, -4 },
              { -29303, 10, -4 },
              { -19056, 10, -4 },
              { -4298, 10, -4 },
              { -1813, 10, -3 },
              { -32385, 10, -4 },
              { 11169, 10, -4 },
              { 25887, 10, -4 },
              { 14923, 10, -4 },
              { 29389, 10, -4 },
              { -2663, 10, -4 },
              { -16752, 10, -4 },
              { 24681, 10, -4 },
              { 39306, 10, -4 },
              { 1067, 10, -4 },
              { 15573, 10, -4 },
              { -39271, 10, -4 },
              { -44087, 10, -4 },
              { 3483, 10, -4 },
              { -4501, 10, -4 },
              { 38038, 10, -4 },
              { 36823, 10, -4 },
              { 1886, 10, -3 },
              { 4242, 10, -4 },
              { -36036, 10, -4 },
              { -25812, 10, -4 },
              { 19806, 10, -4 },
              { 12772, 10, -4 },
              { 5542, 10, -4 },
              { -9241, 10, -4 },
              { -18926, 10, -4 },
              { -12857, 10, -4 },
              { -8311, 10, -4 },
              { -10852, 10, -4 }
            },
            z {
              { -13357, 10, -4 },
              { 525, 10, -3 },
              { -4352, 10, -4 },
              { -16976, 10, -4 },
              { -3936, 10, -4 },
              { 609, 10, -4 },
              { 5234, 10, -4 },
              { -17726, 10, -4 },
              { 10554, 10, -4 },
              { -4517, 10, -4 },
              { 8057, 10, -4 },
              { -6158, 10, -4 },
              { 6172, 10, -4 },
              { 311, 10, -4 },
              { 21782, 10, -4 },
              { -5285, 10, -4 },
              { 5273, 10, -4 },
              { -9368, 10, -4 },
              { 23222, 10, -4 },
              { -4789, 10, -4 },
              { 4477, 10, -4 },
              { -3629, 10, -4 },
              { -25794, 10, -4 },
              { -17579, 10, -4 },
              { -4474, 10, -4 },
              { -13025, 10, -4 },
              { -51, 10, -3 },
              { -9257, 10, -4 },
              { 15194, 10, -4 },
              { 6136, 10, -4 },
              { -27213, 10, -4 },
              { -18141, 10, -4 },
              { 20424, 10, -4 },
              { 11708, 10, -4 },
              { -5574, 10, -4 },
              { -1443, 10, -3 },
              { 6704, 10, -4 },
              { 7987, 10, -4 },
              { -7745, 10, -4 },
              { 3331, 10, -4 },
              { 13465, 10, -4 },
              { -3439, 10, -4 },
              { 1633, 10, -4 },
              { 10184, 10, -4 },
              { 2941, 10, -3 },
              { 23906, 10, -4 },
              { -14379, 10, -4 },
              { 14413, 10, -4 },
              { -19185, 10, -4 },
              { -10438, 10, -4 },
              { 20709, 10, -4 },
              { 33543, 10, -4 },
              { 16773, 10, -4 },
              { -10548, 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 "000003C500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -629, 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 { 20354, 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 {
                  "10316853 100 18263650713446249031",
                  "11186622 123 18267020553371610313",
                  "114674 6 18412823607791679592",
                  "13402501 40 18337960090196886932",
                  "13533116 47 17846500382782532673",
                  "13617811 41 17458343053394206461",
                  "14931854 50 18338528439066469118",
                  "15110567 62 18411702071307436861",
                  "15324115 91 17385721348849076627",
                  "19026451 147 18266452118665779002",
                  "20567600 347 18114177519213767746",
                  "20645477 70 18341045306713431236",
                  "21197605 99 17984418813127919710",
                  "238 59 18337116683221392778",
                  "437795 51 18262533554330519803",
                  "444735 86 18338784655414565893",
                  "57359948 33 16227425432413496039",
                  "59755656 215 18333724711667918789"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39985, 10, -2 },
                  { 1171, 10, -2 },
                  { 432, 10, -2 },
                  { 177, 10, -2 },
                  { 209, 10, -1 },
                  { 99, 10, -2 },
                  { 54, 10, -2 },
                  { -81, 10, -2 },
                  { -625, 10, -2 },
                  { -383, 10, -2 },
                  { 222, 10, -2 },
                  { -71, 10, -2 },
                  { 134, 10, -2 },
                  { 49, 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 { 734299, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2522, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              24,
              29,
              35,
              8,
              87,
              69,
              18,
              52,
              97,
              81,
              22,
              46,
              19,
              80,
              41,
              49,
              38,
              17,
              2,
              51,
              57,
              75,
              93,
              66,
              48,
              90,
              7,
              4,
              89,
              25,
              67,
              6,
              32,
              54,
              61,
              14,
              96,
              79,
              39,
              65,
              44,
              50,
              95,
              64,
              55,
              11,
              30,
              16,
              36,
              63,
              91,
              42,
              45,
              77,
              26,
              28,
              21,
              5,
              53,
              62,
              34,
              3,
              60,
              27,
              86,
              13,
              56,
              78,
              92,
              88,
              98,
              20,
              73,
              58,
              59,
              43,
              84,
              82,
              47,
              15,
              33,
              40,
              72,
              68,
              74,
              76,
              23,
              70,
              83,
              85,
              9,
              31,
              71,
              37,
              94,
              12,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.65",
          "12 0.14",
          "13 0.14",
          "16 -0.29",
          "17 -0.29",
          "18 0.06",
          "2 -0.57",
          "20 0.66",
          "47 0.15",
          "48 0.15",
          "54 0.5"
        }
      },
      {
        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 { 15, 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 {
          "4",
          "1 1 acceptor",
          "1 19 hydrophobe",
          "1 2 acceptor",
          "3 1 2 20 anion"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}