PC-Compounds ::= {
  {
    id {
      id cid 31886874
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        12,
        17,
        9,
        13,
        18,
        22,
        18,
        19,
        21,
        48,
        17,
        19,
        35,
        19,
        20,
        38,
        10,
        14,
        15,
        11,
        25,
        26,
        12,
        16,
        13,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        17,
        18,
        21,
        36,
        37,
        23,
        39,
        24,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 21,
        above 6,
        top 23,
        bottom 20,
        below 39,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -4346, 10, -4 },
              { -44339, 10, -4 },
              { 2143, 10, -4 },
              { -18358, 10, -4 },
              { 23613, 10, -4 },
              { 57659, 10, -4 },
              { 13454, 10, -4 },
              { 36653, 10, -4 },
              { -46839, 10, -4 },
              { -36917, 10, -4 },
              { -23044, 10, -4 },
              { -20833, 10, -4 },
              { -31506, 10, -4 },
              { -46262, 10, -4 },
              { -61115, 10, -4 },
              { -10869, 10, -4 },
              { 87, 10, -4 },
              { -9727, 10, -4 },
              { 24473, 10, -4 },
              { 49387, 10, -4 },
              { 55459, 10, -4 },
              { 4462, 10, -4 },
              { 68771, 10, -4 },
              { 17993, 10, -4 },
              { -39731, 10, -4 },
              { -37316, 10, -4 },
              { -31424, 10, -4 },
              { -30301, 10, -4 },
              { -52696, 10, -4 },
              { -36172, 10, -4 },
              { -49501, 10, -4 },
              { -68351, 10, -4 },
              { -63913, 10, -4 },
              { -62149, 10, -4 },
              { 15834, 10, -4 },
              { 48036, 10, -4 },
              { 55856, 10, -4 },
              { 36578, 10, -4 },
              { 48528, 10, -4 },
              { -3385, 10, -4 },
              { 4258, 10, -4 },
              { 76033, 10, -4 },
              { 67569, 10, -4 },
              { 73109, 10, -4 },
              { 25906, 10, -4 },
              { 1839, 10, -3 },
              { 20107, 10, -4 },
              { 61401, 10, -4 }
            },
            y {
              { 18857, 10, -4 },
              { 19098, 10, -4 },
              { -24916, 10, -4 },
              { -27914, 10, -4 },
              { 20951, 10, -4 },
              { -2217, 10, -4 },
              { -328, 10, -4 },
              { 1976, 10, -4 },
              { 6393, 10, -4 },
              { -4238, 10, -4 },
              { 1253, 10, -4 },
              { 14847, 10, -4 },
              { 25085, 10, -4 },
              { 7641, 10, -4 },
              { 2422, 10, -4 },
              { -6015, 10, -4 },
              { 2343, 10, -4 },
              { -20356, 10, -4 },
              { 8715, 10, -4 },
              { 8767, 10, -4 },
              { 10638, 10, -4 },
              { -3904, 10, -3 },
              { 17987, 10, -4 },
              { -41949, 10, -4 },
              { -7085, 10, -4 },
              { -13283, 10, -4 },
              { 29314, 10, -4 },
              { 33296, 10, -4 },
              { 15814, 10, -4 },
              { 9885, 10, -4 },
              { -1622, 10, -4 },
              { 9885, 10, -4 },
              { -7324, 10, -4 },
              { 1999, 10, -4 },
              { -10185, 10, -4 },
              { 18428, 10, -4 },
              { 2497, 10, -4 },
              { -817, 10, -3 },
              { 16093, 10, -4 },
              { -44131, 10, -4 },
              { -42523, 10, -4 },
              { 12342, 10, -4 },
              { 27928, 10, -4 },
              { 1912, 10, -3 },
              { -3673, 10, -3 },
              { -38349, 10, -4 },
              { -52678, 10, -4 },
              { -846, 10, -4 }
            },
            z {
              { -2444, 10, -4 },
              { -2163, 10, -4 },
              { 1105, 10, -4 },
              { -8927, 10, -4 },
              { -4614, 10, -4 },
              { 12253, 10, -4 },
              { -4905, 10, -4 },
              { -6692, 10, -4 },
              { 4244, 10, -4 },
              { -1138, 10, -4 },
              { -1813, 10, -4 },
              { -1348, 10, -4 },
              { 378, 10, -4 },
              { 19553, 10, -4 },
              { 241, 10, -4 },
              { -3195, 10, -4 },
              { -3664, 10, -4 },
              { -4078, 10, -4 },
              { -5333, 10, -4 },
              { -738, 10, -3 },
              { 6482, 10, -4 },
              { 799, 10, -4 },
              { 5704, 10, -4 },
              { 6933, 10, -4 },
              { -11364, 10, -4 },
              { 5038, 10, -4 },
              { 10476, 10, -4 },
              { -676, 10, -3 },
              { 23005, 10, -4 },
              { 23155, 10, -4 },
              { 24419, 10, -4 },
              { 3721, 10, -4 },
              { 4374, 10, -4 },
              { -10664, 10, -4 },
              { -5635, 10, -4 },
              { -12361, 10, -4 },
              { -13615, 10, -4 },
              { -7083, 10, -4 },
              { 12985, 10, -4 },
              { 65, 10, -2 },
              { -9585, 10, -4 },
              { -249, 10, -4 },
              { 1295, 10, -4 },
              { 15698, 10, -4 },
              { 1449, 10, -4 },
              { 17266, 10, -4 },
              { 6842, 10, -4 },
              { 21123, 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 "01E68E1A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 529309, 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 { 50853, 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 {
                  "10 15 18336264635046758800",
                  "10411042 1 17691684914996469367",
                  "10493431 412 18410292523413226222",
                  "10906281 52 17987255463513711780",
                  "1100329 8 18267304407454117909",
                  "11445158 3 17604721112976038485",
                  "12166972 35 12319735886573909266",
                  "12236239 1 17821727243173170404",
                  "12422481 6 18042109969763537506",
                  "12592029 89 18336273353065010955",
                  "12633257 1 18339360868127108172",
                  "12788726 201 17758129468057130702",
                  "12838862 33 18339909477459060605",
                  "13140716 1 18194698175079555265",
                  "13533116 47 17632021845439888406",
                  "13540713 4 17898857842771054653",
                  "14022349 108 18266467503417766763",
                  "14466204 15 18409446951585018648",
                  "14790565 3 18410015429282318248",
                  "14866123 147 18338515368970069698",
                  "15042514 8 18265057019009539663",
                  "15927050 60 18411982468564932886",
                  "16120349 306 18335690664101410554",
                  "18222031 100 8069740750342693196",
                  "19591789 44 18338805640593060391",
                  "20028762 73 18270965764459064511",
                  "20554085 129 18129925824115881408",
                  "20645477 56 18413108376971448012",
                  "212916 134 18341882001113114376",
                  "22224240 67 18342464751050490441",
                  "23366157 5 17825120207186200559",
                  "23402539 116 18343015627260181149",
                  "23558518 356 17979070818698043366",
                  "23559900 14 17761206622998187491",
                  "25147074 1 18044098080107798244",
                  "2916195 48 17989204845668164488",
                  "3178227 256 18338530728532295169",
                  "3411729 13 18335702672281369451",
                  "4073 2 18266459983800144712",
                  "474229 33 18410016550526927181",
                  "5104073 3 18192161391327265913",
                  "5265222 85 18264501740347608020",
                  "5385378 56 18339370651708764891",
                  "58807428 26 18409171012963187466",
                  "7226269 152 18060422421554772752",
                  "9981440 41 18335145280247582283"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45845, 10, -2 },
                  { 1333, 10, -2 },
                  { 387, 10, -2 },
                  { 1, 10, 0 },
                  { 1295, 10, -2 },
                  { 572, 10, -2 },
                  { -36, 10, -2 },
                  { -94, 10, -1 },
                  { -402, 10, -2 },
                  { 131, 10, -2 },
                  { -26, 10, -2 },
                  { -1, 10, -1 },
                  { -5, 10, -2 },
                  { -51, 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 { 933333, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2689, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              11,
              20,
              21,
              13,
              3,
              19,
              26,
              23,
              17,
              22,
              7,
              5,
              27,
              14,
              24,
              25,
              8,
              28,
              15,
              4,
              9,
              12,
              16,
              10,
              2,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.08",
          "10 0.18",
          "11 -0.18",
          "12 -0.14",
          "13 0.46",
          "16 -0.09",
          "17 0.1",
          "18 0.81",
          "19 0.69",
          "2 -0.56",
          "20 0.3",
          "21 0.28",
          "22 0.28",
          "3 -0.43",
          "35 0.37",
          "38 0.37",
          "4 -0.57",
          "48 0.4",
          "5 -0.57",
          "6 -0.68",
          "7 -0.49",
          "8 -0.73",
          "9 0.28"
        }
      },
      {
        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 { 88, 10, -1 }
      },
      {
        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 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "3 9 14 15 hydrophobe",
          "5 1 11 12 16 17 rings",
          "6 2 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 7
    }
  }
}