PC-Compounds ::= {
  {
    id {
      id cid 42628507
    },
    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 {
        o,
        n,
        n,
        n,
        n,
        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,
        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,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        20,
        22,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        33,
        33,
        34,
        34
      },
      aid2 {
        32,
        10,
        16,
        17,
        11,
        18,
        45,
        18,
        19,
        18,
        21,
        19,
        22,
        23,
        20,
        23,
        21,
        26,
        54,
        29,
        32,
        65,
        12,
        13,
        35,
        14,
        15,
        36,
        14,
        37,
        38,
        15,
        39,
        40,
        41,
        42,
        43,
        44,
        46,
        47,
        48,
        49,
        50,
        51,
        20,
        21,
        24,
        25,
        52,
        53,
        55,
        56,
        57,
        58,
        59,
        60,
        27,
        28,
        29,
        61,
        30,
        62,
        31,
        31,
        63,
        64,
        33,
        34,
        66,
        67,
        68
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { -57937, 10, -4 },
              { -1338, 10, -3 },
              { 10288, 10, -4 },
              { 3051, 10, -3 },
              { 9737, 10, -4 },
              { 49358, 10, -4 },
              { 38906, 10, -4 },
              { 8916, 10, -4 },
              { -37766, 10, -4 },
              { -14881, 10, -4 },
              { -4011, 10, -4 },
              { -10729, 10, -4 },
              { -6612, 10, -4 },
              { -11602, 10, -4 },
              { -7607, 10, -4 },
              { -21753, 10, -4 },
              { -1678, 10, -3 },
              { 17215, 10, -4 },
              { 36177, 10, -4 },
              { 29868, 10, -4 },
              { 16127, 10, -4 },
              { 60135, 10, -4 },
              { 50498, 10, -4 },
              { 7057, 10, -3 },
              { 66663, 10, -4 },
              { -4747, 10, -4 },
              { -14504, 10, -4 },
              { -849, 10, -3 },
              { -28004, 10, -4 },
              { -2199, 10, -3 },
              { -31748, 10, -4 },
              { -51685, 10, -4 },
              { -58697, 10, -4 },
              { -72042, 10, -4 },
              { -2542, 10, -3 },
              { -6889, 10, -4 },
              { -17212, 10, -4 },
              { -49, 10, -3 },
              { 3899, 10, -4 },
              { -10151, 10, -4 },
              { -8056, 10, -4 },
              { -22176, 10, -4 },
              { -179, 10, -2 },
              { -1167, 10, -4 },
              { 15632, 10, -4 },
              { -21634, 10, -4 },
              { -17927, 10, -4 },
              { -32203, 10, -4 },
              { -17293, 10, -4 },
              { -2646, 10, -3 },
              { -9013, 10, -4 },
              { 558, 10, -2 },
              { 59945, 10, -4 },
              { 14853, 10, -4 },
              { 75658, 10, -4 },
              { 7819, 10, -3 },
              { 65906, 10, -4 },
              { 71604, 10, -4 },
              { 59201, 10, -4 },
              { 74198, 10, -4 },
              { -11842, 10, -4 },
              { -985, 10, -4 },
              { -24892, 10, -4 },
              { -41973, 10, -4 },
              { -34158, 10, -4 },
              { -52839, 10, -4 },
              { -77038, 10, -4 },
              { -78284, 10, -4 }
            },
            y {
              { -27032, 10, -4 },
              { 558, 10, -2 },
              { 17326, 10, -4 },
              { 758, 10, -3 },
              { -5226, 10, -4 },
              { -6361, 10, -4 },
              { -25837, 10, -4 },
              { -28531, 10, -4 },
              { -15615, 10, -4 },
              { 42922, 10, -4 },
              { 1755, 10, -3 },
              { 31456, 10, -4 },
              { 42861, 10, -4 },
              { 17914, 10, -4 },
              { 29397, 10, -4 },
              { 56288, 10, -4 },
              { 66771, 10, -4 },
              { 5982, 10, -4 },
              { -4015, 10, -4 },
              { -16213, 10, -4 },
              { -16578, 10, -4 },
              { 322, 10, -3 },
              { -19603, 10, -4 },
              { -612, 10, -4 },
              { 5109, 10, -4 },
              { -31763, 10, -4 },
              { -22092, 10, -4 },
              { -44635, 10, -4 },
              { -25289, 10, -4 },
              { -47834, 10, -4 },
              { -38161, 10, -4 },
              { -16975, 10, -4 },
              { -4254, 10, -4 },
              { -3551, 10, -4 },
              { 41393, 10, -4 },
              { 8479, 10, -4 },
              { 30784, 10, -4 },
              { 3301, 10, -3 },
              { 45172, 10, -4 },
              { 50327, 10, -4 },
              { 10187, 10, -4 },
              { 15714, 10, -4 },
              { 28106, 10, -4 },
              { 2954, 10, -3 },
              { 25902, 10, -4 },
              { 66357, 10, -4 },
              { 49811, 10, -4 },
              { 53704, 10, -4 },
              { 76253, 10, -4 },
              { 65328, 10, -4 },
              { 68433, 10, -4 },
              { 12849, 10, -4 },
              { -24177, 10, -4 },
              { -36648, 10, -4 },
              { -9977, 10, -4 },
              { 7203, 10, -4 },
              { -1914, 10, -4 },
              { -404, 10, -3 },
              { 7902, 10, -4 },
              { 13048, 10, -4 },
              { -12152, 10, -4 },
              { -52261, 10, -4 },
              { -5786, 10, -3 },
              { -41402, 10, -4 },
              { -6507, 10, -4 },
              { 4453, 10, -4 },
              { 5754, 10, -4 },
              { -12002, 10, -4 }
            },
            z {
              { -727, 10, -4 },
              { 6324, 10, -4 },
              { -916, 10, -3 },
              { -3571, 10, -4 },
              { -3923, 10, -4 },
              { 2784, 10, -4 },
              { 5683, 10, -4 },
              { 1443, 10, -4 },
              { 336, 10, -3 },
              { -448, 10, -4 },
              { -11538, 10, -4 },
              { 883, 10, -3 },
              { -13341, 10, -4 },
              { 1757, 10, -4 },
              { -20538, 10, -4 },
              { 18306, 10, -4 },
              { -2734, 10, -4 },
              { -5355, 10, -4 },
              { 88, 10, -4 },
              { 1942, 10, -4 },
              { -204, 10, -4 },
              { 226, 10, -3 },
              { 6094, 10, -4 },
              { -8261, 10, -4 },
              { 15976, 10, -4 },
              { -19, 10, -4 },
              { 2396, 10, -4 },
              { -388, 10, -3 },
              { 95, 10, -3 },
              { -5324, 10, -4 },
              { -2912, 10, -4 },
              { 2423, 10, -4 },
              { 582, 10, -3 },
              { 5501, 10, -4 },
              { -3217, 10, -4 },
              { -17014, 10, -4 },
              { 1763, 10, -3 },
              { 12472, 10, -4 },
              { -11198, 10, -4 },
              { -20531, 10, -4 },
              { 8651, 10, -4 },
              { -214, 10, -4 },
              { -24131, 10, -4 },
              { -29418, 10, -4 },
              { -9901, 10, -4 },
              { 22658, 10, -4 },
              { 26251, 10, -4 },
              { 1624, 10, -3 },
              { 2763, 10, -4 },
              { -7673, 10, -4 },
              { -10265, 10, -4 },
              { -71, 10, -3 },
              { 8706, 10, -4 },
              { 2927, 10, -4 },
              { -5724, 10, -4 },
              { -916, 10, -3 },
              { -1809, 10, -3 },
              { 19425, 10, -4 },
              { 23497, 10, -4 },
              { 156, 10, -2 },
              { 5796, 10, -4 },
              { -58, 10, -2 },
              { -8332, 10, -4 },
              { -4244, 10, -4 },
              { 6129, 10, -4 },
              { 8556, 10, -4 },
              { 7988, 10, -4 },
              { 2821, 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 "028A759B00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 907775, 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 { 7118, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10050765 1 18337952269916580906",
                  "10439779 11 17906448088510305056",
                  "10816530 23 17761777264890046073",
                  "10940486 97 18055070119009825007",
                  "1100329 8 18265900340196477567",
                  "12788726 201 18336000726074189102",
                  "13004483 165 18334852822686041491",
                  "13383665 225 18263662779006007180",
                  "14026016 164 18409174303187477587",
                  "14028597 1 17531228566412720258",
                  "14117953 113 18410860962461712775",
                  "14394314 77 18411984680735925017",
                  "15400415 2 17762054337752663440",
                  "15483637 11 17833835963409314283",
                  "15927050 60 17619911656498723255",
                  "16087824 20 18408605847254664221",
                  "19427546 62 17617094703218507020",
                  "21033648 29 17630315562086785690",
                  "21120745 212 18265629830456059364",
                  "21133410 38 17768532691235028713",
                  "21796203 349 17901706887519496625",
                  "22113638 7 18339082704691501871",
                  "23559900 14 17690552404934452315",
                  "23845131 108 17761204423547891420",
                  "24771293 8 17980472688419986136",
                  "653340 110 18267303127532323186",
                  "9777508 108 18267576923856627408"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 65399, 10, -2 },
                  { 1353, 10, -2 },
                  { 925, 10, -2 },
                  { 117, 10, -2 },
                  { 89, 10, -1 },
                  { 1342, 10, -2 },
                  { -7, 10, -2 },
                  { -809, 10, -2 },
                  { 389, 10, -2 },
                  { -1167, 10, -2 },
                  { 21, 10, -2 },
                  { 22, 10, -2 },
                  { 138, 10, -2 },
                  { -86, 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 { 1388721, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3624, 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 {
              2,
              50,
              23,
              55,
              75,
              68,
              89,
              53,
              46,
              94,
              42,
              65,
              40,
              79,
              33,
              43,
              27,
              88,
              22,
              77,
              58,
              36,
              78,
              26,
              70,
              57,
              5,
              31,
              30,
              84,
              28,
              32,
              72,
              66,
              62,
              35,
              59,
              91,
              51,
              24,
              71,
              48,
              19,
              47,
              74,
              44,
              93,
              29,
              25,
              73,
              21,
              17,
              39,
              34,
              9,
              45,
              12,
              54,
              49,
              7,
              80,
              69,
              81,
              95,
              83,
              38,
              14,
              63,
              52,
              85,
              82,
              87,
              76,
              92,
              15,
              18,
              20,
              4,
              3,
              37,
              64,
              90,
              61,
              13,
              11,
              6,
              41,
              16,
              67,
              10,
              8,
              60,
              1,
              86,
              56
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.57",
          "10 0.27",
          "11 0.37",
          "16 0.27",
          "17 0.27",
          "18 0.72",
          "19 0.11",
          "2 -0.81",
          "20 0.23",
          "21 0.41",
          "22 0.26",
          "23 0.04",
          "26 0.1",
          "27 -0.15",
          "28 -0.15",
          "29 0.12",
          "3 -0.87",
          "30 -0.15",
          "31 -0.15",
          "32 0.62",
          "33 -0.14",
          "34 -0.3",
          "4 -0.57",
          "45 0.4",
          "5 -0.62",
          "53 0.15",
          "54 0.4",
          "6 0.05",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.37",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 -0.57",
          "8 -0.6",
          "9 -0.55"
        }
      },
      {
        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 { 102, 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 {
          "14",
          "1 1 acceptor",
          "1 2 cation",
          "1 3 donor",
          "1 34 hydrophobe",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "3 22 24 25 hydrophobe",
          "3 6 7 23 cation",
          "4 3 4 5 18 cation",
          "5 6 7 19 20 23 rings",
          "6 10 11 12 13 14 15 rings",
          "6 26 27 28 29 30 31 rings",
          "6 4 5 18 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 18
    }
  }
}