PC-Compounds ::= {
  {
    id {
      id cid 68833375
    },
    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,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      element {
        cl,
        f,
        o,
        o,
        o,
        n,
        n,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        38,
        39,
        40
      },
      aid2 {
        32,
        37,
        16,
        26,
        27,
        28,
        26,
        24,
        25,
        55,
        25,
        40,
        26,
        65,
        66,
        34,
        40,
        11,
        12,
        41,
        42,
        13,
        43,
        44,
        14,
        15,
        18,
        45,
        46,
        16,
        17,
        19,
        21,
        47,
        48,
        20,
        49,
        50,
        51,
        52,
        20,
        53,
        54,
        22,
        23,
        25,
        34,
        29,
        30,
        32,
        33,
        31,
        56,
        57,
        32,
        58,
        33,
        59,
        35,
        36,
        60,
        61,
        37,
        62,
        38,
        63,
        39,
        39,
        64,
        67,
        68
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          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,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { -32914, 10, -4 },
              { -69424, 10, -4 },
              { 41005, 10, -4 },
              { -46756, 10, -4 },
              { 30622, 10, -4 },
              { 6443, 10, -4 },
              { 6535, 10, -4 },
              { 349, 10, -2 },
              { 26698, 10, -4 },
              { 26192, 10, -4 },
              { 18822, 10, -4 },
              { 41102, 10, -4 },
              { 3692, 10, -4 },
              { 48465, 10, -4 },
              { 47545, 10, -4 },
              { 41825, 10, -4 },
              { 62271, 10, -4 },
              { -3714, 10, -4 },
              { 61352, 10, -4 },
              { 68715, 10, -4 },
              { 40233, 10, -4 },
              { 34096, 10, -4 },
              { 26787, 10, -4 },
              { -6992, 10, -4 },
              { 13428, 10, -4 },
              { 35116, 10, -4 },
              { -33691, 10, -4 },
              { -50241, 10, -4 },
              { -12727, 10, -4 },
              { -14608, 10, -4 },
              { -61984, 10, -4 },
              { -26075, 10, -4 },
              { -27959, 10, -4 },
              { 32971, 10, -4 },
              { -60211, 10, -4 },
              { -74673, 10, -4 },
              { -71126, 10, -4 },
              { -85588, 10, -4 },
              { -83814, 10, -4 },
              { 13682, 10, -4 },
              { 22261, 10, -4 },
              { 23707, 10, -4 },
              { 21206, 10, -4 },
              { 22037, 10, -4 },
              { 1152, 10, -4 },
              { 292, 10, -4 },
              { 48036, 10, -4 },
              { 31961, 10, -4 },
              { 68126, 10, -4 },
              { -1623, 10, -4 },
              { -14515, 10, -4 },
              { -793, 10, -4 },
              { 66533, 10, -4 },
              { 79464, 10, -4 },
              { 11793, 10, -4 },
              { -41878, 10, -4 },
              { -52676, 10, -4 },
              { -6763, 10, -4 },
              { -1034, 10, -3 },
              { -3377, 10, -3 },
              { 43465, 10, -4 },
              { -50371, 10, -4 },
              { -76205, 10, -4 },
              { -95469, 10, -4 },
              { 30883, 10, -4 },
              { 38747, 10, -4 },
              { -9231, 10, -3 },
              { 8394, 10, -4 }
            },
            y {
              { -88, 10, -3 },
              { 35703, 10, -4 },
              { 42516, 10, -4 },
              { -11265, 10, -4 },
              { 59491, 10, -4 },
              { -2665, 10, -3 },
              { -49719, 10, -4 },
              { 61286, 10, -4 },
              { -6041, 10, -3 },
              { 10339, 10, -4 },
              { 15715, 10, -4 },
              { 9955, 10, -4 },
              { 15725, 10, -4 },
              { 21773, 10, -4 },
              { -2095, 10, -4 },
              { 34817, 10, -4 },
              { 21541, 10, -4 },
              { 20679, 10, -4 },
              { -2328, 10, -4 },
              { 949, 10, -3 },
              { -1437, 10, -3 },
              { -24671, 10, -4 },
              { -36935, 10, -4 },
              { -22729, 10, -4 },
              { -38149, 10, -4 },
              { 54819, 10, -4 },
              { -1493, 10, -3 },
              { -3746, 10, -4 },
              { -14713, 10, -4 },
              { -26845, 10, -4 },
              { 5032, 10, -4 },
              { -10814, 10, -4 },
              { -22946, 10, -4 },
              { -48512, 10, -4 },
              { 16515, 10, -4 },
              { 1708, 10, -4 },
              { 24676, 10, -4 },
              { 987, 10, -3 },
              { 21355, 10, -4 },
              { -60297, 10, -4 },
              { 398, 10, -4 },
              { 16067, 10, -4 },
              { 9462, 10, -4 },
              { 25854, 10, -4 },
              { 2208, 10, -3 },
              { 5597, 10, -4 },
              { 4024, 10, -3 },
              { 34018, 10, -4 },
              { 30678, 10, -4 },
              { 14315, 10, -4 },
              { 20549, 10, -4 },
              { 30934, 10, -4 },
              { -11636, 10, -4 },
              { 931, 10, -3 },
              { -21095, 10, -4 },
              { 2535, 10, -4 },
              { -10674, 10, -4 },
              { -11504, 10, -4 },
              { -3299, 10, -3 },
              { -2629, 10, -3 },
              { -48683, 10, -4 },
              { 19211, 10, -4 },
              { -7217, 10, -4 },
              { 7282, 10, -4 },
              { 7055, 10, -3 },
              { 56995, 10, -4 },
              { 2771, 10, -3 },
              { -69719, 10, -4 }
            },
            z {
              { -26155, 10, -4 },
              { -11268, 10, -4 },
              { 4403, 10, -4 },
              { -1581, 10, -4 },
              { -7175, 10, -4 },
              { -6074, 10, -4 },
              { -789, 10, -4 },
              { 15344, 10, -4 },
              { 695, 10, -3 },
              { -5871, 10, -4 },
              { 6416, 10, -4 },
              { -37, 10, -2 },
              { 4234, 10, -4 },
              { -4524, 10, -4 },
              { -899, 10, -4 },
              { -7516, 10, -4 },
              { -2547, 10, -4 },
              { 16554, 10, -4 },
              { 1077, 10, -4 },
              { 253, 10, -4 },
              { -8, 10, -4 },
              { 74, 10, -3 },
              { 1629, 10, -4 },
              { -5016, 10, -4 },
              { -1611, 10, -4 },
              { 3235, 10, -4 },
              { -2883, 10, -4 },
              { 10024, 10, -4 },
              { -14886, 10, -4 },
              { 5923, 10, -4 },
              { 683, 10, -3 },
              { -1382, 10, -3 },
              { 699, 10, -3 },
              { 5891, 10, -4 },
              { -887, 10, -4 },
              { 11577, 10, -4 },
              { -3856, 10, -4 },
              { 8607, 10, -4 },
              { 89, 10, -3 },
              { 35, 10, -2 },
              { -8246, 10, -4 },
              { -14876, 10, -4 },
              { 15119, 10, -4 },
              { 8943, 10, -4 },
              { -4328, 10, -4 },
              { 1913, 10, -4 },
              { -1478, 10, -3 },
              { -12117, 10, -4 },
              { -3151, 10, -4 },
              { 25212, 10, -4 },
              { 1478, 10, -3 },
              { 19029, 10, -4 },
              { 3267, 10, -4 },
              { 1795, 10, -4 },
              { -12694, 10, -4 },
              { 1339, 10, -3 },
              { 18168, 10, -4 },
              { -23402, 10, -4 },
              { 13804, 10, -4 },
              { 1554, 10, -3 },
              { 8688, 10, -4 },
              { -4626, 10, -4 },
              { 17584, 10, -4 },
              { 12298, 10, -4 },
              { 16317, 10, -4 },
              { 23693, 10, -4 },
              { -1425, 10, -4 },
              { 4256, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "041A505F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1124713, 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 { 55957, 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 {
                  "10673678 19 18412270519099338475",
                  "10675989 125 18412825815383653784",
                  "11505856 67 17838892981714781279",
                  "12660671 118 18057615252341978230",
                  "12925494 130 18336266838005791675",
                  "14400156 413 18193547870894093717",
                  "14415360 78 18193825162129429895",
                  "14790565 3 18266743669719804594",
                  "14849402 71 18341050732000314081",
                  "15131766 46 18342166783040965743",
                  "15264996 151 18119532024892542889",
                  "15320295 198 18263365790217643461",
                  "15400415 2 18266461099263248097",
                  "15773879 134 18340482370176857055",
                  "16087824 20 18410578375747692564",
                  "20691028 202 18195527223510017140",
                  "397830 11 18261406525095769939",
                  "4760202 170 17975962182485697957",
                  "5109719 28 18338249210447746803",
                  "550186 72 16537639821264238324"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 78025, 10, -2 },
                  { 2036, 10, -2 },
                  { 919, 10, -2 },
                  { 127, 10, -2 },
                  { 3887, 10, -2 },
                  { 92, 10, -2 },
                  { -43, 10, -2 },
                  { -2049, 10, -2 },
                  { 19, 10, -1 },
                  { -1473, 10, -2 },
                  { 189, 10, -2 },
                  { 13, 10, -1 },
                  { -37, 10, -2 },
                  { -1, 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 { 1667741, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4306, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              83,
              103,
              17,
              25,
              58,
              84,
              49,
              27,
              95,
              89,
              50,
              29,
              93,
              86,
              18,
              47,
              91,
              97,
              96,
              16,
              75,
              46,
              106,
              78,
              80,
              45,
              35,
              73,
              26,
              90,
              39,
              57,
              36,
              98,
              12,
              19,
              43,
              74,
              88,
              48,
              81,
              61,
              38,
              56,
              105,
              59,
              4,
              107,
              85,
              20,
              87,
              79,
              37,
              67,
              31,
              100,
              60,
              21,
              65,
              104,
              3,
              24,
              108,
              22,
              101,
              34,
              23,
              33,
              71,
              11,
              64,
              8,
              66,
              94,
              42,
              54,
              69,
              55,
              6,
              41,
              102,
              9,
              82,
              15,
              30,
              62,
              99,
              32,
              92,
              44,
              13,
              52,
              28,
              63,
              40,
              7,
              51,
              70,
              14,
              76,
              10,
              72,
              53,
              5,
              68,
              77,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "52",
          "1 -0.18",
          "10 0.14",
          "12 -0.14",
          "14 -0.14",
          "15 0.07",
          "16 0.42",
          "17 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 -0.07",
          "22 -0.07",
          "23 0.07",
          "24 0.1",
          "25 0.41",
          "26 0.78",
          "27 0.08",
          "28 0.42",
          "29 -0.15",
          "3 -0.43",
          "30 -0.15",
          "31 -0.14",
          "32 0.18",
          "33 -0.15",
          "34 0.16",
          "35 -0.15",
          "36 -0.15",
          "37 0.19",
          "38 -0.15",
          "39 -0.15",
          "4 -0.36",
          "40 0.47",
          "49 0.15",
          "5 -0.57",
          "53 0.15",
          "54 0.15",
          "55 0.4",
          "58 0.15",
          "59 0.15",
          "6 -0.6",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.37",
          "66 0.37",
          "67 0.15",
          "68 0.15",
          "7 -0.62",
          "8 -0.8",
          "9 -0.62"
        }
      },
      {
        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 { 11, 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 {
          "11",
          "1 18 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 8 donor",
          "3 6 7 25 cation",
          "3 7 9 40 cation",
          "6 12 14 15 17 19 20 rings",
          "6 24 27 29 30 32 33 rings",
          "6 31 35 36 37 38 39 rings",
          "6 7 9 23 25 34 40 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      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 6
    }
  }
}