PC-Compounds ::= {
  {
    id {
      id cid 67441403
    },
    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
      },
      element {
        f,
        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,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        20,
        3,
        8,
        11,
        12,
        8,
        14,
        10,
        23,
        32,
        7,
        9,
        10,
        8,
        12,
        13,
        16,
        14,
        15,
        27,
        28,
        29,
        17,
        18,
        30,
        21,
        22,
        19,
        31,
        20,
        33,
        34,
        35,
        36,
        20,
        37,
        24,
        38,
        25,
        39,
        40,
        41,
        42,
        26,
        43,
        26,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 6131, 10, -3 },
              { -18607, 10, -4 },
              { -14275, 10, -4 },
              { -10419, 10, -4 },
              { 2446, 10, -3 },
              { 14219, 10, -4 },
              { 2589, 10, -4 },
              { -8942, 10, -4 },
              { 26378, 10, -4 },
              { 13307, 10, -4 },
              { -32401, 10, -4 },
              { -1375, 10, -4 },
              { 29527, 10, -4 },
              { 1084, 10, -4 },
              { -41877, 10, -4 },
              { 35031, 10, -4 },
              { 41329, 10, -4 },
              { 20499, 10, -4 },
              { 46835, 10, -4 },
              { 49983, 10, -4 },
              { -45682, 10, -4 },
              { -46837, 10, -4 },
              { 23312, 10, -4 },
              { -54445, 10, -4 },
              { -556, 10, -2 },
              { -59402, 10, -4 },
              { -35099, 10, -4 },
              { -33162, 10, -4 },
              { 4561, 10, -4 },
              { -65, 10, -4 },
              { 32743, 10, -4 },
              { 33479, 10, -4 },
              { 43948, 10, -4 },
              { 24585, 10, -4 },
              { 10723, 10, -4 },
              { 19202, 10, -4 },
              { 53575, 10, -4 },
              { -4195, 10, -3 },
              { -43936, 10, -4 },
              { 17187, 10, -4 },
              { 19088, 10, -4 },
              { 33241, 10, -4 },
              { -57418, 10, -4 },
              { -59458, 10, -4 },
              { -66225, 10, -4 }
            },
            y {
              { -2298, 10, -3 },
              { -2002, 10, -4 },
              { -14712, 10, -4 },
              { 20093, 10, -4 },
              { 27491, 10, -4 },
              { 6059, 10, -4 },
              { -651, 10, -4 },
              { 6833, 10, -4 },
              { -1486, 10, -4 },
              { 19852, 10, -4 },
              { 1023, 10, -4 },
              { -13831, 10, -4 },
              { -7013, 10, -4 },
              { 26137, 10, -4 },
              { -2531, 10, -4 },
              { -322, 10, -3 },
              { -14271, 10, -4 },
              { -5364, 10, -4 },
              { -10476, 10, -4 },
              { -16003, 10, -4 },
              { -15806, 10, -4 },
              { 7459, 10, -4 },
              { 39425, 10, -4 },
              { -19094, 10, -4 },
              { 4172, 10, -4 },
              { -9105, 10, -4 },
              { -446, 10, -3 },
              { 11663, 10, -4 },
              { -22863, 10, -4 },
              { 36871, 10, -4 },
              { 1015, 10, -4 },
              { 22857, 10, -4 },
              { -18651, 10, -4 },
              { -10226, 10, -4 },
              { -9903, 10, -4 },
              { 5226, 10, -4 },
              { -11829, 10, -4 },
              { -23687, 10, -4 },
              { 17837, 10, -4 },
              { 37809, 10, -4 },
              { 4766, 10, -3 },
              { 42603, 10, -4 },
              { -29428, 10, -4 },
              { 11948, 10, -4 },
              { -11664, 10, -4 }
            },
            z {
              { 3794, 10, -4 },
              { -1247, 10, -3 },
              { -13314, 10, -4 },
              { -7012, 10, -4 },
              { 2971, 10, -4 },
              { -291, 10, -3 },
              { -6888, 10, -4 },
              { -8667, 10, -4 },
              { -983, 10, -4 },
              { -1031, 10, -4 },
              { -15479, 10, -4 },
              { -9909, 10, -4 },
              { 11432, 10, -4 },
              { -3167, 10, -4 },
              { -4293, 10, -4 },
              { -11786, 10, -4 },
              { 13043, 10, -4 },
              { 23236, 10, -4 },
              { -10174, 10, -4 },
              { 2242, 10, -4 },
              { -233, 10, -3 },
              { 4085, 10, -4 },
              { 10773, 10, -4 },
              { 8014, 10, -4 },
              { 14429, 10, -4 },
              { 16394, 10, -4 },
              { -24595, 10, -4 },
              { -18013, 10, -4 },
              { -978, 10, -3 },
              { -1915, 10, -4 },
              { -21539, 10, -4 },
              { 2913, 10, -4 },
              { 22638, 10, -4 },
              { 32166, 10, -4 },
              { 21322, 10, -4 },
              { 25695, 10, -4 },
              { -18581, 10, -4 },
              { -8814, 10, -4 },
              { 2677, 10, -4 },
              { 19705, 10, -4 },
              { 4929, 10, -4 },
              { 14116, 10, -4 },
              { 9536, 10, -4 },
              { 20956, 10, -4 },
              { 24448, 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 "040512FB00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 80454, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40708, 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 {
                  "10074138 170 17617914964683984904",
                  "105312 117 10879981476267156257",
                  "10928967 22 17968364719719074243",
                  "11140007 195 17346602958705489902",
                  "11796584 16 17458900432136915935",
                  "12107183 9 18342184315450564897",
                  "12236239 1 17823134532826992326",
                  "12403259 118 17846505829385976937",
                  "12422481 6 17845940632505140685",
                  "12553582 1 18338219497594909174",
                  "12596602 18 18413110589032203595",
                  "12633257 1 18409455804145254699",
                  "12644460 14 18339076115620806472",
                  "13103583 49 18337121090169068409",
                  "13140716 1 18341325712147742367",
                  "13257819 101 12535344550123449993",
                  "13540713 4 18189875626311486165",
                  "13540713 5 17772740808989242045",
                  "13583140 156 18042103458613910445",
                  "13590594 115 18341051830805683960",
                  "13673619 4 18040156201555873607",
                  "13675066 3 17346600781294370551",
                  "14251764 30 18335140856220705714",
                  "14341114 176 18335993077222672905",
                  "14528608 73 7853571292554890543",
                  "14739800 52 16843873389981399809",
                  "14849402 71 18268717280207332464",
                  "14950920 106 18266481939319554467",
                  "14955137 171 18341615880333178756",
                  "15042514 8 18124877846432820860",
                  "15475509 35 17822289106515450507",
                  "15475509 8 17630635391004735980",
                  "15475509 84 18131639962897403241",
                  "1813 80 18272091565591779844",
                  "19319366 153 17748824142390596410",
                  "20028762 73 18200591522919025279",
                  "20715895 44 12535359969441547475",
                  "20739085 24 18338807805035531989",
                  "21033648 29 17130975478556137819",
                  "21267235 1 18336550418023081134",
                  "21421861 104 18340481274755110864",
                  "22182313 1 18116970321471794972",
                  "22849341 161 18273219685770010448",
                  "22950370 63 18260834786652212791",
                  "235170 7 13984653746662387027",
                  "23522609 53 17825986721365563333",
                  "23559900 14 16660646301858045655",
                  "2838139 119 13183014095195538683",
                  "3117164 225 18342457062800470227",
                  "3411729 13 18198345259059266216",
                  "3737641 26 18192148200718484058",
                  "4340502 62 17313387876704163332",
                  "465052 167 18335430070738799287",
                  "5104073 3 18270973457124741123",
                  "7495541 125 18260831513855380894",
                  "7970288 3 18334571309160906290",
                  "8863177 126 18114468971521216099",
                  "9841814 1 18411129251983600800"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50787, 10, -2 },
                  { 1303, 10, -2 },
                  { 292, 10, -2 },
                  { 164, 10, -2 },
                  { 948, 10, -2 },
                  { 297, 10, -2 },
                  { -49, 10, -2 },
                  { -852, 10, -2 },
                  { -472, 10, -2 },
                  { -284, 10, -2 },
                  { -69, 10, -2 },
                  { 29, 10, -2 },
                  { -31, 10, -2 },
                  { 25, 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 { 1127806, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2746, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              16,
              13,
              17,
              10,
              9,
              18,
              11,
              15,
              6,
              14,
              7,
              12,
              5,
              8,
              4,
              1,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.19",
          "10 0.1",
          "11 0.4",
          "12 0.14",
          "13 -0.14",
          "14 0.16",
          "15 -0.14",
          "16 -0.15",
          "17 -0.15",
          "18 0.14",
          "19 -0.15",
          "2 0.31",
          "20 0.19",
          "21 -0.15",
          "22 -0.15",
          "23 0.37",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "29 0.15",
          "3 -0.71",
          "30 0.15",
          "31 0.15",
          "32 0.4",
          "33 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.87",
          "8 0.11"
        }
      },
      {
        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 { 4, 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 {
          "8",
          "1 3 acceptor",
          "1 5 cation",
          "1 5 donor",
          "3 2 4 8 cation",
          "5 2 3 7 8 12 rings",
          "6 15 21 22 24 25 26 rings",
          "6 4 6 7 8 10 14 rings",
          "6 9 13 16 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 1
    }
  }
}