PC-Compounds ::= {
  {
    id {
      id cid 44236015
    },
    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
      },
      element {
        f,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        28
      },
      aid2 {
        18,
        12,
        23,
        9,
        12,
        30,
        16,
        20,
        21,
        22,
        22,
        43,
        44,
        26,
        28,
        14,
        15,
        29,
        12,
        13,
        17,
        13,
        16,
        18,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        21,
        19,
        38,
        19,
        39,
        22,
        23,
        40,
        24,
        25,
        26,
        27,
        41,
        42,
        28,
        45,
        46
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 1726, 10, -4 },
              { 50701, 10, -4 },
              { -4586, 10, -3 },
              { 33643, 10, -4 },
              { -13906, 10, -4 },
              { -26271, 10, -4 },
              { -46314, 10, -4 },
              { -2501, 10, -3 },
              { 4196, 10, -3 },
              { 28958, 10, -4 },
              { 6426, 10, -4 },
              { 38806, 10, -4 },
              { 15662, 10, -4 },
              { 34305, 10, -4 },
              { 47074, 10, -4 },
              { -7359, 10, -4 },
              { 33016, 10, -4 },
              { 10484, 10, -4 },
              { 23781, 10, -4 },
              { -26744, 10, -4 },
              { -13433, 10, -4 },
              { -32817, 10, -4 },
              { -33626, 10, -4 },
              { -26483, 10, -4 },
              { -15095, 10, -4 },
              { -30996, 10, -4 },
              { -8659, 10, -4 },
              { -13968, 10, -4 },
              { 50611, 10, -4 },
              { 23874, 10, -4 },
              { 12354, 10, -4 },
              { 25536, 10, -4 },
              { 30761, 10, -4 },
              { 40663, 10, -4 },
              { 38786, 10, -4 },
              { 52855, 10, -4 },
              { 53548, 10, -4 },
              { 43319, 10, -4 },
              { 26933, 10, -4 },
              { -8287, 10, -4 },
              { -1116, 10, -3 },
              { -39796, 10, -4 },
              { -49858, 10, -4 },
              { -50392, 10, -4 },
              { 189, 10, -4 },
              { -933, 10, -3 }
            },
            y {
              { -39795, 10, -4 },
              { -3864, 10, -4 },
              { 5279, 10, -4 },
              { 117, 10, -2 },
              { -7675, 10, -4 },
              { -27762, 10, -4 },
              { -15003, 10, -4 },
              { 39577, 10, -4 },
              { 22778, 10, -4 },
              { -11134, 10, -4 },
              { -1985, 10, -3 },
              { -869, 10, -4 },
              { -102, 10, -2 },
              { 31997, 10, -4 },
              { 30342, 10, -4 },
              { -1885, 10, -3 },
              { -21719, 10, -4 },
              { -30433, 10, -4 },
              { -31369, 10, -4 },
              { -6721, 10, -4 },
              { -28716, 10, -4 },
              { -16587, 10, -4 },
              { 5413, 10, -4 },
              { 1838, 10, -3 },
              { 215, 10, -2 },
              { 27676, 10, -4 },
              { 33647, 10, -4 },
              { 42259, 10, -4 },
              { 18764, 10, -4 },
              { 13737, 10, -4 },
              { -2238, 10, -4 },
              { 3633, 10, -3 },
              { 26506, 10, -4 },
              { 40209, 10, -4 },
              { 34411, 10, -4 },
              { 23748, 10, -4 },
              { 38654, 10, -4 },
              { -226, 10, -2 },
              { -39606, 10, -4 },
              { -37736, 10, -4 },
              { 14836, 10, -4 },
              { 25848, 10, -4 },
              { -5647, 10, -4 },
              { -2252, 10, -3 },
              { 36322, 10, -4 },
              { 51864, 10, -4 }
            },
            z {
              { -13902, 10, -4 },
              { 2992, 10, -4 },
              { -3407, 10, -4 },
              { 5139, 10, -4 },
              { -1267, 10, -4 },
              { 13907, 10, -4 },
              { 14057, 10, -4 },
              { -14939, 10, -4 },
              { 9173, 10, -4 },
              { -1929, 10, -4 },
              { -183, 10, -3 },
              { 2351, 10, -4 },
              { 2185, 10, -4 },
              { 18576, 10, -4 },
              { -3025, 10, -4 },
              { 2464, 10, -4 },
              { -10058, 10, -4 },
              { -9958, 10, -4 },
              { -14072, 10, -4 },
              { 2725, 10, -4 },
              { 9917, 10, -4 },
              { 10177, 10, -4 },
              { -1405, 10, -4 },
              { -3406, 10, -4 },
              { 3936, 10, -4 },
              { -12638, 10, -4 },
              { 1852, 10, -4 },
              { -7616, 10, -4 },
              { 14588, 10, -4 },
              { 3296, 10, -4 },
              { 8809, 10, -4 },
              { 13642, 10, -4 },
              { 27369, 10, -4 },
              { 22042, 10, -4 },
              { -8928, 10, -4 },
              { -9591, 10, -4 },
              { -47, 10, -4 },
              { -13403, 10, -4 },
              { -20408, 10, -4 },
              { 13033, 10, -4 },
              { 11555, 10, -4 },
              { -18728, 10, -4 },
              { 15611, 10, -4 },
              { 19484, 10, -4 },
              { 7509, 10, -4 },
              { -9605, 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 "02A2FCEF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 908204, 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 { 55821, 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 {
                  "10670039 82 18191316068823192292",
                  "12100795 323 18197770210166797208",
                  "13122387 1 17907858401531881416",
                  "13402501 40 18411979191082152312",
                  "13561361 72 18336258059072007648",
                  "1361 2 18199451329338817991",
                  "14114211 80 17840051832984517744",
                  "14466204 15 18122054313663621290",
                  "14725015 67 18335130956352152523",
                  "14930077 153 17611766883031756380",
                  "14950920 106 17533753144020630490",
                  "15403338 16 17316446743141991170",
                  "15961568 22 18191594257463540692",
                  "17974551 9 17460304465483237866",
                  "19311894 1 16973932013833928463",
                  "19611394 137 17320997763968085210",
                  "20398071 114 18192707852157711532",
                  "20600515 1 17459478934198759459",
                  "20764821 26 17546150261687966556",
                  "21049683 118 17025718045525154593",
                  "21860390 5 17767957641682962742",
                  "22113638 7 17690278630838735204",
                  "23536364 44 17842024116848475060",
                  "23559900 14 18197491818907643354",
                  "238 59 18056176004378623828",
                  "24771293 8 18268160915108280067",
                  "25019877 29 16769031910180697470",
                  "3187 122 18113898316396302945",
                  "474144 1 14013885796479588232",
                  "50150288 127 16700922404309873977",
                  "508706 21 18263645056873918268",
                  "6004065 56 18195799898789458271",
                  "6608658 132 17762051447697589964",
                  "7399639 24 18412832386599675251",
                  "9709674 26 18267866081791261287",
                  "9981440 41 17971468499431171451"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53231, 10, -2 },
                  { 903, 10, -2 },
                  { 624, 10, -2 },
                  { 134, 10, -2 },
                  { 431, 10, -2 },
                  { 29, 10, -1 },
                  { 7, 10, -2 },
                  { 384, 10, -2 },
                  { 137, 10, -2 },
                  { 1, 10, -1 },
                  { -139, 10, -2 },
                  { -9, 10, -2 },
                  { -1, 10, -2 },
                  { 39, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1160238, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2906, 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,
              122,
              23,
              115,
              67,
              4,
              76,
              81,
              116,
              95,
              19,
              85,
              38,
              65,
              101,
              87,
              99,
              24,
              66,
              68,
              91,
              104,
              50,
              73,
              34,
              103,
              110,
              64,
              90,
              84,
              114,
              16,
              8,
              117,
              119,
              89,
              60,
              106,
              35,
              46,
              107,
              111,
              55,
              74,
              45,
              72,
              79,
              18,
              118,
              71,
              42,
              20,
              83,
              3,
              108,
              98,
              13,
              37,
              10,
              109,
              121,
              30,
              33,
              93,
              102,
              31,
              21,
              59,
              92,
              100,
              62,
              61,
              7,
              75,
              105,
              70,
              9,
              25,
              43,
              51,
              86,
              77,
              5,
              112,
              69,
              12,
              120,
              27,
              2,
              113,
              94,
              47,
              41,
              28,
              97,
              6,
              58,
              49,
              53,
              39,
              78,
              63,
              48,
              15,
              54,
              17,
              26,
              11,
              44,
              80,
              57,
              14,
              36,
              29,
              88,
              22,
              40,
              56,
              82,
              52,
              32,
              96
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.19",
          "10 0.09",
          "12 0.54",
          "13 -0.15",
          "16 0.31",
          "17 -0.15",
          "18 0.19",
          "19 -0.15",
          "2 -0.57",
          "20 0.4",
          "21 0.16",
          "22 0.41",
          "23 0.4",
          "24 0.09",
          "25 -0.15",
          "26 0.16",
          "27 -0.15",
          "28 0.16",
          "3 -0.57",
          "30 0.37",
          "31 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.73",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.4",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "5 -0.62",
          "6 -0.62",
          "7 -0.9",
          "8 -0.62",
          "9 0.3"
        }
      },
      {
        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 { 6, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "3 6 7 22 cation",
          "3 9 14 15 hydrophobe",
          "6 10 11 13 17 18 19 rings",
          "6 5 6 16 20 21 22 rings",
          "6 8 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 8
    }
  }
}