PC-Compounds ::= {
  {
    id {
      id cid 55419358
    },
    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,
        55,
        56,
        57
      },
      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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        12,
        16,
        13,
        14,
        14,
        19,
        25,
        30,
        26,
        31,
        15,
        19,
        41,
        12,
        17,
        10,
        11,
        32,
        33,
        12,
        34,
        35,
        14,
        36,
        37,
        19,
        20,
        38,
        18,
        39,
        40,
        17,
        23,
        24,
        21,
        22,
        42,
        43,
        44,
        25,
        45,
        27,
        46,
        28,
        47,
        29,
        48,
        26,
        27,
        49,
        29,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 2,
        top 19,
        bottom 20,
        below 38,
        parity any,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { 152, 10, -3 },
              { -31837, 10, -4 },
              { -5206, 10, -3 },
              { -14542, 10, -4 },
              { 3983, 10, -3 },
              { 39013, 10, -4 },
              { -16826, 10, -4 },
              { -4756, 10, -4 },
              { -31089, 10, -4 },
              { -17773, 10, -4 },
              { -38068, 10, -4 },
              { -7451, 10, -4 },
              { -34147, 10, -4 },
              { -41691, 10, -4 },
              { -4598, 10, -4 },
              { 9936, 10, -4 },
              { 5198, 10, -4 },
              { 7003, 10, -4 },
              { -20795, 10, -4 },
              { -41563, 10, -4 },
              { 18193, 10, -4 },
              { 6589, 10, -4 },
              { 20006, 10, -4 },
              { 10753, 10, -4 },
              { 28968, 10, -4 },
              { 28554, 10, -4 },
              { 17365, 10, -4 },
              { 25332, 10, -4 },
              { 2078, 10, -3 },
              { 39452, 10, -4 },
              { 38703, 10, -4 },
              { -29449, 10, -4 },
              { -37746, 10, -4 },
              { -13663, 10, -4 },
              { -19563, 10, -4 },
              { -32043, 10, -4 },
              { -4739, 10, -3 },
              { -40191, 10, -4 },
              { -2668, 10, -4 },
              { -6222, 10, -4 },
              { -22554, 10, -4 },
              { -36121, 10, -4 },
              { -51404, 10, -4 },
              { -42957, 10, -4 },
              { 17961, 10, -4 },
              { -2052, 10, -4 },
              { 23616, 10, -4 },
              { 7283, 10, -4 },
              { 16968, 10, -4 },
              { 33142, 10, -4 },
              { 2505, 10, -3 },
              { 38988, 10, -4 },
              { 31416, 10, -4 },
              { 4888, 10, -3 },
              { 48053, 10, -4 },
              { 30392, 10, -4 },
              { 37911, 10, -4 }
            },
            y {
              { -32162, 10, -4 },
              { 377, 10, -4 },
              { 48, 10, -4 },
              { 21824, 10, -4 },
              { 16208, 10, -4 },
              { 1696, 10, -4 },
              { 26966, 10, -4 },
              { -10828, 10, -4 },
              { -21439, 10, -4 },
              { -13876, 10, -4 },
              { -19735, 10, -4 },
              { -17777, 10, -4 },
              { 13973, 10, -4 },
              { -5372, 10, -4 },
              { 34536, 10, -4 },
              { -29111, 10, -4 },
              { -17202, 10, -4 },
              { 25831, 10, -4 },
              { 2119, 10, -3 },
              { 13981, 10, -4 },
              { 25026, 10, -4 },
              { 18542, 10, -4 },
              { -36707, 10, -4 },
              { -12763, 10, -4 },
              { 16929, 10, -4 },
              { 964, 10, -3 },
              { 10447, 10, -4 },
              { -32089, 10, -4 },
              { -20275, 10, -4 },
              { 23974, 10, -4 },
              { -1185, 10, -3 },
              { -32136, 10, -4 },
              { -17885, 10, -4 },
              { -1546, 10, -3 },
              { -3081, 10, -4 },
              { -23792, 10, -4 },
              { -25513, 10, -4 },
              { 19258, 10, -4 },
              { 39821, 10, -4 },
              { 42124, 10, -4 },
              { 25704, 10, -4 },
              { 8229, 10, -4 },
              { 9288, 10, -4 },
              { 24164, 10, -4 },
              { 30889, 10, -4 },
              { 19093, 10, -4 },
              { -45935, 10, -4 },
              { -3534, 10, -4 },
              { 4791, 10, -4 },
              { -37813, 10, -4 },
              { -1683, 10, -3 },
              { 34702, 10, -4 },
              { 20696, 10, -4 },
              { 22206, 10, -4 },
              { -16653, 10, -4 },
              { -17176, 10, -4 },
              { -12316, 10, -4 }
            },
            z {
              { -12177, 10, -4 },
              { 4954, 10, -4 },
              { -6131, 10, -4 },
              { 20513, 10, -4 },
              { 5651, 10, -4 },
              { -1804, 10, -3 },
              { -2014, 10, -4 },
              { 888, 10, -4 },
              { -19049, 10, -4 },
              { -20182, 10, -4 },
              { -5538, 10, -4 },
              { -9918, 10, -4 },
              { 8778, 10, -4 },
              { -2533, 10, -4 },
              { -3358, 10, -4 },
              { 2559, 10, -4 },
              { 8148, 10, -4 },
              { -7234, 10, -4 },
              { 995, 10, -3 },
              { 2205, 10, -3 },
              { 1055, 10, -4 },
              { -19119, 10, -4 },
              { 873, 10, -3 },
              { 20345, 10, -4 },
              { -2541, 10, -4 },
              { -14427, 10, -4 },
              { -22716, 10, -4 },
              { 20791, 10, -4 },
              { 26542, 10, -4 },
              { 17609, 10, -4 },
              { -13585, 10, -4 },
              { -20822, 10, -4 },
              { -27012, 10, -4 },
              { -30237, 10, -4 },
              { -19426, 10, -4 },
              { 267, 10, -3 },
              { -5459, 10, -4 },
              { 1292, 10, -4 },
              { 6047, 10, -4 },
              { -11095, 10, -4 },
              { -10309, 10, -4 },
              { 29629, 10, -4 },
              { 21027, 10, -4 },
              { 25819, 10, -4 },
              { 10177, 10, -4 },
              { -25688, 10, -4 },
              { 4293, 10, -4 },
              { 24907, 10, -4 },
              { -31986, 10, -4 },
              { 25727, 10, -4 },
              { 3592, 10, -3 },
              { 1545, 10, -3 },
              { 24294, 10, -4 },
              { 2289, 10, -3 },
              { -16598, 10, -4 },
              { -18283, 10, -4 },
              { -2686, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "034DA1DE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 724, 10, -1 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45749, 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 {
                  "12035759 4 18413108368486625271",
                  "12156800 1 15694860623557179300",
                  "12422481 6 17753853239608075880",
                  "12788726 201 17180255920336492150",
                  "133893 2 17750524991671274212",
                  "14117953 113 17547850751267980517",
                  "15297060 5 17345207618362939859",
                  "16120349 306 18341888636526629985",
                  "19930381 70 16759165000038334631",
                  "20905425 154 17829916242552076340",
                  "2818148 4 18265336105678582814",
                  "35225 105 17175776436649554946",
                  "445580 8 18339649927751792989",
                  "463206 1 18335150777805831369",
                  "469060 322 17895190060526825637",
                  "57091435 65 18410292462972408947",
                  "6287921 2 18128255575817141419",
                  "9981440 41 17118884492546173348"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60251, 10, -2 },
                  { 753, 10, -2 },
                  { 495, 10, -2 },
                  { 255, 10, -2 },
                  { 457, 10, -2 },
                  { 83, 10, -2 },
                  { 5, 10, -1 },
                  { -115, 10, -2 },
                  { 6, 10, -1 },
                  { -201, 10, -2 },
                  { 89, 10, -2 },
                  { -83, 10, -2 },
                  { 51, 10, -2 },
                  { -255, 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 { 1259501, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3436, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              63,
              126,
              25,
              13,
              88,
              41,
              5,
              122,
              42,
              6,
              60,
              71,
              127,
              48,
              9,
              94,
              26,
              91,
              33,
              101,
              3,
              123,
              36,
              27,
              58,
              49,
              77,
              82,
              80,
              92,
              21,
              93,
              2,
              65,
              34,
              32,
              124,
              40,
              15,
              69,
              20,
              106,
              66,
              47,
              43,
              4,
              54,
              125,
              98,
              84,
              86,
              24,
              83,
              22,
              62,
              70,
              10,
              44,
              102,
              50,
              121,
              64,
              99,
              11,
              16,
              28,
              45,
              39,
              12,
              57,
              56,
              73,
              35,
              75,
              30,
              108,
              72,
              52,
              105,
              103,
              29,
              90,
              109,
              23,
              114,
              31,
              81,
              55,
              89,
              8,
              79,
              68,
              117,
              76,
              104,
              61,
              111,
              59,
              96,
              107,
              51,
              78,
              118,
              97,
              53,
              14,
              17,
              119,
              74,
              110,
              120,
              19,
              100,
              113,
              18,
              87,
              67,
              85,
              38,
              95,
              129,
              112,
              37,
              115,
              128,
              7,
              116,
              46
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.08",
          "10 0.18",
          "11 0.06",
          "12 0.2",
          "13 0.34",
          "14 0.66",
          "15 0.44",
          "16 0.04",
          "17 0.23",
          "18 -0.14",
          "19 0.57",
          "2 -0.43",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.28",
          "31 0.28",
          "4 -0.57",
          "41 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "6 -0.36",
          "7 -0.73",
          "8 -0.57"
        }
      },
      {
        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 { 12, 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 {
          "9",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "5 1 8 12 16 17 rings",
          "6 16 17 23 24 28 29 rings",
          "6 18 21 22 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}