PC-Compounds ::= {
  {
    id {
      id cid 156421
    },
    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
      },
      element {
        f,
        f,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19
      },
      aid2 {
        13,
        14,
        8,
        19,
        29,
        5,
        6,
        7,
        20,
        8,
        21,
        22,
        9,
        11,
        10,
        12,
        23,
        24,
        13,
        25,
        14,
        26,
        15,
        27,
        16,
        28,
        17,
        18,
        17,
        30,
        18,
        31,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 16233, 10, -4 },
              { -39423, 10, -4 },
              { 24958, 10, -4 },
              { 712, 10, -4 },
              { 5886, 10, -4 },
              { 8896, 10, -4 },
              { -14183, 10, -4 },
              { 20588, 10, -4 },
              { 8732, 10, -4 },
              { -19947, 10, -4 },
              { 16176, 10, -4 },
              { -21427, 10, -4 },
              { 16218, 10, -4 },
              { -33584, 10, -4 },
              { 23663, 10, -4 },
              { -35063, 10, -4 },
              { 23683, 10, -4 },
              { -41141, 10, -4 },
              { 39024, 10, -4 },
              { 1987, 10, -4 },
              { -297, 10, -4 },
              { 5014, 10, -4 },
              { 21719, 10, -4 },
              { 26888, 10, -4 },
              { 311, 10, -3 },
              { -14425, 10, -4 },
              { 16242, 10, -4 },
              { -16781, 10, -4 },
              { 23562, 10, -4 },
              { 29478, 10, -4 },
              { -40948, 10, -4 },
              { 2951, 10, -3 },
              { -51758, 10, -4 },
              { 45413, 10, -4 },
              { 42015, 10, -4 },
              { 40845, 10, -4 }
            },
            y {
              { -28895, 10, -4 },
              { 6602, 10, -4 },
              { 33514, 10, -4 },
              { 6546, 10, -4 },
              { 1884, 10, -3 },
              { -6083, 10, -4 },
              { 3921, 10, -4 },
              { 21993, 10, -4 },
              { -11689, 10, -4 },
              { 6541, 10, -4 },
              { -11448, 10, -4 },
              { -1, 10, -1 },
              { -23231, 10, -4 },
              { 4131, 10, -4 },
              { -22989, 10, -4 },
              { -3411, 10, -4 },
              { -2888, 10, -3 },
              { -844, 10, -4 },
              { 36381, 10, -4 },
              { 9352, 10, -4 },
              { 27595, 10, -4 },
              { 17202, 10, -4 },
              { 24076, 10, -4 },
              { 13377, 10, -4 },
              { -7413, 10, -4 },
              { 10287, 10, -4 },
              { -6945, 10, -4 },
              { -3044, 10, -4 },
              { 31654, 10, -4 },
              { -27388, 10, -4 },
              { -729, 10, -3 },
              { -37867, 10, -4 },
              { -2719, 10, -4 },
              { 28001, 10, -4 },
              { 45127, 10, -4 },
              { 3871, 10, -3 }
            },
            z {
              { 22047, 10, -4 },
              { 20053, 10, -4 },
              { 5245, 10, -4 },
              { -7498, 10, -4 },
              { 423, 10, -4 },
              { -4981, 10, -4 },
              { -5672, 10, -4 },
              { -2567, 10, -4 },
              { 7605, 10, -4 },
              { 658, 10, -3 },
              { -15379, 10, -4 },
              { -16326, 10, -4 },
              { 9909, 10, -4 },
              { 8254, 10, -4 },
              { -13076, 10, -4 },
              { -14651, 10, -4 },
              { -432, 10, -4 },
              { -2361, 10, -4 },
              { 2829, 10, -4 },
              { -1807, 10, -3 },
              { -198, 10, -3 },
              { 11234, 10, -4 },
              { -13273, 10, -4 },
              { -103, 10, -4 },
              { 15832, 10, -4 },
              { 15113, 10, -4 },
              { -25256, 10, -4 },
              { -25924, 10, -4 },
              { 15173, 10, -4 },
              { -21125, 10, -4 },
              { -22914, 10, -4 },
              { 1364, 10, -4 },
              { -1055, 10, -4 },
              { 5803, 10, -4 },
              { 8688, 10, -4 },
              { -7713, 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 "0002630500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 435953, 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 { 20297, 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 {
                  "10382601 240 18341344356622223817",
                  "10764073 3 15797583425264094224",
                  "11578080 2 17751070319559114428",
                  "12549972 3 17677611969651720905",
                  "12553582 1 18122910832731067695",
                  "12643181 29 18122913290592318348",
                  "12707595 3 18191022309633138735",
                  "12788726 201 17253710473777137984",
                  "13083527 12 18120902140734381877",
                  "13275264 69 17759525460765048896",
                  "133893 2 18339059545589323965",
                  "13681431 1 18268696239051285692",
                  "14178342 30 18118982518519261865",
                  "14468879 13 15260841757573135736",
                  "14787075 74 18260840259031606062",
                  "15375462 189 18117009783841897123",
                  "15906896 17 17471563808254074156",
                  "1813 80 17985554351157580854",
                  "18915476 22 18263903541028006413",
                  "20361792 2 18195240023357563103",
                  "20369508 70 18189888734878019223",
                  "204376 136 18118961640135077620",
                  "20600515 1 17693352470149780136",
                  "20645477 70 18410846660473558391",
                  "21524375 3 18125714840732160948",
                  "21731228 192 18047752882169561240",
                  "21731516 1 18192430762521763319",
                  "22112679 90 17909287783695490492",
                  "2255824 54 18343022176900613086",
                  "23419403 2 17905369352056331002",
                  "23598288 3 17543924403286188830",
                  "298252 57 16987165048343393940",
                  "4175511 71 18055364539059299685",
                  "4340502 62 18264215888714716003",
                  "4409770 3 9434968076090648296",
                  "474 4 18270399511406610692",
                  "6138700 20 18413392034561503188",
                  "633830 44 18129675234276051956",
                  "7364860 26 18342739619634244372",
                  "7615 1 17704064080537778045",
                  "81228 2 17333917665238299420",
                  "81539 233 18336817714479233020",
                  "90316 7 17693655922389325975"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37148, 10, -2 },
                  { 644, 10, -2 },
                  { 388, 10, -2 },
                  { 163, 10, -2 },
                  { 515, 10, -2 },
                  { 133, 10, -2 },
                  { -34, 10, -2 },
                  { 278, 10, -2 },
                  { -57, 10, -2 },
                  { -74, 10, -1 },
                  { -97, 10, -2 },
                  { 62, 10, -2 },
                  { -92, 10, -2 },
                  { -4, 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 { 785627, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2093, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              61,
              42,
              50,
              101,
              94,
              34,
              51,
              83,
              95,
              92,
              48,
              104,
              120,
              93,
              28,
              96,
              76,
              111,
              102,
              32,
              85,
              91,
              97,
              47,
              110,
              33,
              103,
              23,
              98,
              84,
              17,
              49,
              31,
              45,
              39,
              75,
              99,
              26,
              40,
              12,
              62,
              109,
              21,
              60,
              106,
              82,
              10,
              118,
              63,
              116,
              11,
              18,
              108,
              41,
              27,
              53,
              79,
              74,
              19,
              59,
              107,
              46,
              80,
              9,
              71,
              73,
              20,
              105,
              52,
              81,
              119,
              64,
              100,
              36,
              43,
              113,
              24,
              88,
              54,
              78,
              44,
              72,
              86,
              56,
              22,
              115,
              25,
              66,
              65,
              117,
              55,
              114,
              89,
              15,
              87,
              35,
              70,
              13,
              67,
              69,
              90,
              30,
              112,
              16,
              29,
              37,
              14,
              38,
              68,
              77,
              58,
              6,
              57,
              3,
              5,
              8,
              4,
              7,
              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 {
          "27",
          "1 -0.19",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.19",
          "14 0.19",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.27",
          "2 -0.19",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.36",
          "3 -0.9",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 0.29",
          "6 -0.14",
          "7 -0.14",
          "8 0.27",
          "9 -0.15"
        }
      },
      {
        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 { 5, 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 {
          "4",
          "1 3 cation",
          "1 3 donor",
          "6 6 9 11 13 15 17 rings",
          "6 7 10 12 14 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}