PC-Compounds ::= {
  {
    id {
      id cid 6433122
    },
    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
      },
      element {
        f,
        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,
        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,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        27,
        13,
        7,
        8,
        11,
        9,
        10,
        13,
        16,
        24,
        42,
        28,
        9,
        29,
        30,
        10,
        31,
        32,
        33,
        34,
        35,
        36,
        12,
        37,
        38,
        15,
        39,
        40,
        14,
        16,
        18,
        19,
        20,
        17,
        21,
        22,
        23,
        41,
        25,
        43,
        26,
        44,
        23,
        45,
        24,
        28,
        46,
        47,
        27,
        48,
        27,
        49
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -86687, 10, -4 },
              { 25316, 10, -4 },
              { -16369, 10, -4 },
              { 1035, 10, -3 },
              { 31364, 10, -4 },
              { 64964, 10, -4 },
              { -13302, 10, -4 },
              { -4882, 10, -4 },
              { -1118, 10, -4 },
              { 7562, 10, -4 },
              { -28263, 10, -4 },
              { -40525, 10, -4 },
              { 22849, 10, -4 },
              { 34175, 10, -4 },
              { -5291, 10, -3 },
              { 37349, 10, -4 },
              { 48077, 10, -4 },
              { 42101, 10, -4 },
              { -56213, 10, -4 },
              { -60788, 10, -4 },
              { 55981, 10, -4 },
              { 48316, 10, -4 },
              { 52869, 10, -4 },
              { 37922, 10, -4 },
              { -67669, 10, -4 },
              { -72245, 10, -4 },
              { -75685, 10, -4 },
              { 5746, 10, -3 },
              { -21398, 10, -4 },
              { -11469, 10, -4 },
              { -2713, 10, -4 },
              { -714, 10, -3 },
              { 1351, 10, -4 },
              { -3255, 10, -4 },
              { 603, 10, -3 },
              { 1603, 10, -3 },
              { -26705, 10, -4 },
              { -30194, 10, -4 },
              { -39432, 10, -4 },
              { -4215, 10, -3 },
              { 39934, 10, -4 },
              { 23286, 10, -4 },
              { -50024, 10, -4 },
              { -58181, 10, -4 },
              { 6441, 10, -3 },
              { 58931, 10, -4 },
              { 34564, 10, -4 },
              { -70348, 10, -4 },
              { -78486, 10, -4 }
            },
            y {
              { -21693, 10, -4 },
              { 24859, 10, -4 },
              { 11006, 10, -4 },
              { 18636, 10, -4 },
              { -9937, 10, -4 },
              { -39496, 10, -4 },
              { 15978, 10, -4 },
              { 3666, 10, -4 },
              { 25192, 10, -4 },
              { 12552, 10, -4 },
              { 2502, 10, -4 },
              { 10364, 10, -4 },
              { 19187, 10, -4 },
              { 12557, 10, -4 },
              { 1762, 10, -4 },
              { -782, 10, -4 },
              { -7251, 10, -4 },
              { 19547, 10, -4 },
              { -5311, 10, -4 },
              { 107, 10, -3 },
              { -39, 10, -4 },
              { -2059, 10, -3 },
              { 13348, 10, -4 },
              { -21937, 10, -4 },
              { -13268, 10, -4 },
              { -6888, 10, -4 },
              { -14058, 10, -4 },
              { -30976, 10, -4 },
              { 22045, 10, -4 },
              { 7639, 10, -4 },
              { -5213, 10, -4 },
              { 219, 10, -4 },
              { 28405, 10, -4 },
              { 34223, 10, -4 },
              { 20784, 10, -4 },
              { 6689, 10, -4 },
              { -6268, 10, -4 },
              { -132, 10, -3 },
              { 14311, 10, -4 },
              { 19088, 10, -4 },
              { 29961, 10, -4 },
              { -808, 10, -3 },
              { -4789, 10, -4 },
              { 66, 10, -2 },
              { -4719, 10, -4 },
              { 1896, 10, -3 },
              { -30328, 10, -4 },
              { -18855, 10, -4 },
              { -7506, 10, -4 }
            },
            z {
              { 144, 10, -4 },
              { -18465, 10, -4 },
              { 533, 10, -3 },
              { -1619, 10, -4 },
              { -12174, 10, -4 },
              { 3555, 10, -4 },
              { -8161, 10, -4 },
              { 10832, 10, -4 },
              { -7865, 10, -4 },
              { 11437, 10, -4 },
              { 509, 10, -3 },
              { 439, 10, -4 },
              { -7831, 10, -4 },
              { -1229, 10, -4 },
              { 359, 10, -4 },
              { -3813, 10, -4 },
              { 2357, 10, -4 },
              { 7863, 10, -4 },
              { -11099, 10, -4 },
              { 11748, 10, -4 },
              { 11526, 10, -4 },
              { -2595, 10, -4 },
              { 14171, 10, -4 },
              { -11505, 10, -4 },
              { -11172, 10, -4 },
              { 11678, 10, -4 },
              { 217, 10, -4 },
              { 783, 10, -4 },
              { -12289, 10, -4 },
              { -15065, 10, -4 },
              { 4741, 10, -4 },
              { 20994, 10, -4 },
              { -18038, 10, -4 },
              { -2014, 10, -4 },
              { 18522, 10, -4 },
              { 15067, 10, -4 },
              { -1343, 10, -4 },
              { 15201, 10, -4 },
              { -9712, 10, -4 },
              { 6906, 10, -4 },
              { 10132, 10, -4 },
              { -17957, 10, -4 },
              { -20012, 10, -4 },
              { 20727, 10, -4 },
              { 16531, 10, -4 },
              { 21233, 10, -4 },
              { -17446, 10, -4 },
              { -20091, 10, -4 },
              { 20543, 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 "0062296200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 591606, 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 { 45763, 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 15267347349121120401",
                  "10165383 225 18200307858162841896",
                  "10693767 8 18334572460570350515",
                  "11409948 8 18271229545262733970",
                  "11991303 11 14924234863032766595",
                  "12596602 18 16702306762700219307",
                  "12623949 98 18130231446084597486",
                  "13073987 5 18059857259798728041",
                  "13533116 47 18343303682158515576",
                  "1361 2 18410294709225000210",
                  "1361 4 18340488979994953063",
                  "13668630 136 18040995190027930643",
                  "13685833 64 18411418436500363409",
                  "13782708 43 18335700512076083349",
                  "13835254 42 18412545384106056792",
                  "13944108 23 8718536221566643222",
                  "14211702 104 18337116769353256451",
                  "14347332 77 18411704271069820261",
                  "14565420 104 17631155572154034328",
                  "15119646 104 18272654567042460911",
                  "15183329 4 16660359277646808261",
                  "15326921 28 16914842241177342689",
                  "15352257 5 18342739650416725755",
                  "15475509 35 17989201555596076283",
                  "15510800 12 18114188527162336586",
                  "1768 124 18343020016732614047",
                  "17857418 61 18059574719980779349",
                  "19315092 285 18130506319538299282",
                  "19841028 212 18411136913651869443",
                  "20028762 73 18130224840172487414",
                  "20165401 70 18341891913708495959",
                  "2026 5 18334854988146936315",
                  "20397935 70 18272374174339584124",
                  "20567600 247 18343580750878490871",
                  "20771845 171 18114189657872871908",
                  "21130935 74 18341896290411169091",
                  "21197605 99 18272369789141630038",
                  "21344244 181 18113340834131617627",
                  "21585483 132 18339062857658930183",
                  "21641784 216 15647046033052232773",
                  "21682296 61 18334862684521582363",
                  "21781051 124 16226345771507072201",
                  "21792938 703 18260835950884276035",
                  "22061861 79 18040154041793887525",
                  "2303208 19 16805896194787860745",
                  "23081809 10 18340498845777528969",
                  "23522609 53 18052013335277890185",
                  "23569943 247 18264772065294449715",
                  "29717793 49 18113617915451716237",
                  "3504750 166 18200875081170261669",
                  "3663271 9 17775289369932384001",
                  "3886686 26 16264641524830843559",
                  "406291 66 18339360764557711138",
                  "4066623 53 15574433228538917956",
                  "4340502 62 17346880087091355772",
                  "46194498 28 17676204705957127228",
                  "4756326 101 14853325185416477710",
                  "5104073 3 17846501387567315369",
                  "5718773 13 18263641763040671234",
                  "6441014 3 17547292203298328494",
                  "6898599 12 10881983687189782937",
                  "8988823 20 18059856207473679176",
                  "9658208 31 11887666325493493492",
                  "9937071 3 18335985385469710867"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54316, 10, -2 },
                  { 2242, 10, -2 },
                  { 325, 10, -2 },
                  { 133, 10, -2 },
                  { 3706, 10, -2 },
                  { 203, 10, -2 },
                  { -8, 10, -2 },
                  { 1906, 10, -2 },
                  { 329, 10, -2 },
                  { -599, 10, -2 },
                  { -57, 10, -2 },
                  { -9, 10, -2 },
                  { -34, 10, -2 },
                  { 6, 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 { 1183068, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2965, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              46,
              74,
              4,
              99,
              102,
              95,
              42,
              86,
              47,
              37,
              78,
              91,
              50,
              55,
              85,
              17,
              29,
              20,
              13,
              44,
              81,
              54,
              75,
              62,
              79,
              82,
              84,
              83,
              63,
              6,
              68,
              61,
              94,
              14,
              33,
              65,
              96,
              100,
              59,
              90,
              27,
              3,
              97,
              93,
              5,
              88,
              98,
              24,
              26,
              76,
              57,
              51,
              66,
              49,
              35,
              69,
              101,
              31,
              15,
              19,
              77,
              48,
              8,
              87,
              53,
              30,
              52,
              12,
              71,
              92,
              80,
              36,
              10,
              43,
              60,
              7,
              23,
              38,
              89,
              11,
              104,
              41,
              28,
              9,
              73,
              67,
              70,
              34,
              32,
              21,
              72,
              39,
              58,
              56,
              45,
              2,
              22,
              103,
              40,
              18,
              64,
              16
            }
          }
        }
      }
    },
    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 0.3",
          "11 0.27",
          "12 0.14",
          "13 0.54",
          "14 0.09",
          "15 -0.14",
          "16 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.02",
          "23 -0.15",
          "24 -0.3",
          "25 -0.15",
          "26 -0.15",
          "27 0.19",
          "28 0.54",
          "3 -0.81",
          "4 -0.66",
          "41 0.15",
          "42 0.27",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.03",
          "6 -0.56",
          "7 0.27",
          "8 0.27",
          "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 { 62, 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 {
          "9",
          "1 2 acceptor",
          "1 3 cation",
          "1 5 cation",
          "1 5 donor",
          "1 6 acceptor",
          "5 5 16 17 22 24 rings",
          "6 14 16 17 18 21 23 rings",
          "6 15 19 20 25 26 27 rings",
          "6 3 4 7 8 9 10 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 2
    }
  }
}