PC-Compounds ::= {
  {
    id {
      id cid 9865384
    },
    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 {
        cl,
        f,
        f,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27
      },
      aid2 {
        21,
        8,
        23,
        14,
        11,
        12,
        14,
        13,
        15,
        38,
        17,
        26,
        9,
        10,
        13,
        11,
        28,
        29,
        12,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        16,
        17,
        39,
        40,
        18,
        19,
        20,
        21,
        41,
        22,
        42,
        24,
        43,
        23,
        23,
        44,
        25,
        45,
        26,
        27,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        double,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { -60523, 10, -4 },
              { 9022, 10, -4 },
              { -78101, 10, -4 },
              { -31152, 10, -4 },
              { -1957, 10, -3 },
              { 29151, 10, -4 },
              { 60472, 10, -4 },
              { 5347, 10, -4 },
              { 4339, 10, -4 },
              { -8207, 10, -4 },
              { -6996, 10, -4 },
              { -19177, 10, -4 },
              { 16151, 10, -4 },
              { -30744, 10, -4 },
              { 39456, 10, -4 },
              { -43153, 10, -4 },
              { 52973, 10, -4 },
              { -45648, 10, -4 },
              { -52377, 10, -4 },
              { 56779, 10, -4 },
              { -57449, 10, -4 },
              { -64176, 10, -4 },
              { -66713, 10, -4 },
              { 69326, 10, -4 },
              { 77451, 10, -4 },
              { 72603, 10, -4 },
              { 90916, 10, -4 },
              { 2576, 10, -4 },
              { 13645, 10, -4 },
              { -7586, 10, -4 },
              { -10921, 10, -4 },
              { -7924, 10, -4 },
              { -4883, 10, -4 },
              { -17223, 10, -4 },
              { -28749, 10, -4 },
              { 13518, 10, -4 },
              { 16644, 10, -4 },
              { 31533, 10, -4 },
              { 3691, 10, -3 },
              { 4015, 10, -3 },
              { -38389, 10, -4 },
              { -50494, 10, -4 },
              { 50351, 10, -4 },
              { -71389, 10, -4 },
              { 72656, 10, -4 },
              { 78466, 10, -4 },
              { 9016, 10, -3 },
              { 97712, 10, -4 },
              { 95466, 10, -4 }
            },
            y {
              { -25999, 10, -4 },
              { 5133, 10, -4 },
              { -13132, 10, -4 },
              { 23353, 10, -4 },
              { 12012, 10, -4 },
              { -5214, 10, -4 },
              { -7517, 10, -4 },
              { -1293, 10, -4 },
              { 9211, 10, -4 },
              { -8027, 10, -4 },
              { 19107, 10, -4 },
              { 2338, 10, -4 },
              { -11586, 10, -4 },
              { 15008, 10, -4 },
              { -15054, 10, -4 },
              { 758, 10, -3 },
              { -8661, 10, -4 },
              { -4288, 10, -4 },
              { 12453, 10, -4 },
              { -4466, 10, -4 },
              { -11331, 10, -4 },
              { 541, 10, -3 },
              { -6482, 10, -4 },
              { 1391, 10, -4 },
              { 2799, 10, -4 },
              { -1776, 10, -4 },
              { 9032, 10, -4 },
              { 4251, 10, -4 },
              { 14934, 10, -4 },
              { -14567, 10, -4 },
              { -14247, 10, -4 },
              { 26034, 10, -4 },
              { 25081, 10, -4 },
              { 7969, 10, -4 },
              { -2749, 10, -4 },
              { -17092, 10, -4 },
              { -18798, 10, -4 },
              { -258, 10, -4 },
              { -2064, 10, -3 },
              { -2243, 10, -3 },
              { -8032, 10, -4 },
              { 21707, 10, -4 },
              { -5598, 10, -4 },
              { 9182, 10, -4 },
              { 4838, 10, -4 },
              { -941, 10, -4 },
              { 19872, 10, -4 },
              { 5055, 10, -4 },
              { 6983, 10, -4 }
            },
            z {
              { 1621, 10, -3 },
              { -19645, 10, -4 },
              { -391, 10, -3 },
              { 14845, 10, -4 },
              { -2003, 10, -4 },
              { -3537, 10, -4 },
              { -9863, 10, -4 },
              { -8152, 10, -4 },
              { 298, 10, -3 },
              { -10661, 10, -4 },
              { 305, 10, -4 },
              { -13034, 10, -4 },
              { -5081, 10, -4 },
              { 5817, 10, -4 },
              { -497, 10, -4 },
              { 3288, 10, -4 },
              { 1258, 10, -4 },
              { 10131, 10, -4 },
              { -5935, 10, -4 },
              { 13834, 10, -4 },
              { 7737, 10, -4 },
              { -8332, 10, -4 },
              { -1495, 10, -4 },
              { 15111, 10, -4 },
              { 3915, 10, -4 },
              { -8233, 10, -4 },
              { 4949, 10, -4 },
              { 12611, 10, -4 },
              { 3822, 10, -4 },
              { -19435, 10, -4 },
              { -2038, 10, -4 },
              { 8731, 10, -4 },
              { -8642, 10, -4 },
              { -22238, 10, -4 },
              { -14344, 10, -4 },
              { 4036, 10, -4 },
              { -13336, 10, -4 },
              { -12128, 10, -4 },
              { 8602, 10, -4 },
              { -86, 10, -2 },
              { 17314, 10, -4 },
              { -11314, 10, -4 },
              { 22493, 10, -4 },
              { -15521, 10, -4 },
              { 24862, 10, -4 },
              { -17332, 10, -4 },
              { 364, 10, -3 },
              { -2664, 10, -4 },
              { 14699, 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 "009688A800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 633655, 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 { 35522, 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 18343860022447249514",
                  "10391435 84 18334011718119453539",
                  "106641 1 17917710223279585503",
                  "10670039 82 11241960491594422967",
                  "10674148 151 15140952955769506647",
                  "10883706 142 18202558481139026642",
                  "11135609 99 18263085573217996335",
                  "11135926 11 13117995583172704089",
                  "11273773 118 12463579448128113699",
                  "11315181 36 18272932705346807201",
                  "11724838 91 18333169475675655900",
                  "12596602 18 18336826386350298850",
                  "12643181 29 12973607746230477400",
                  "12730499 353 17704075054527580574",
                  "13177829 20 18260829311206973448",
                  "13914758 101 10159702391500923732",
                  "13964095 4 9511461121715381378",
                  "14068700 686 18128257779040184988",
                  "14251752 14 9511460017866627210",
                  "14251764 18 17967816059453395614",
                  "14461889 52 18410012131148556802",
                  "14647877 103 13398364447270678059",
                  "14849402 71 15266766832018184410",
                  "14856354 85 13686286994484132685",
                  "14933364 13 16917345931557294756",
                  "15119646 104 15430309196819469640",
                  "15183329 4 7997972379539459086",
                  "15475509 8 12247680478906768210",
                  "15728490 51 18202278138894537447",
                  "18335252 98 18273497862602305798",
                  "18608769 82 18272930549009506506",
                  "19303781 99 17752208551145835955",
                  "19611394 137 18271250512042352274",
                  "21095086 128 14979951467265168076",
                  "21223535 225 13984651517869799159",
                  "21365058 27 15697998539390043821",
                  "22224240 67 18040714762786084162",
                  "23198884 109 13398622857723953391",
                  "23559900 14 13335035935552232918",
                  "2747138 104 18273218599306750144",
                  "2838139 119 10663815252711105435",
                  "28498 318 7925916989500352912",
                  "3009799 131 14273459175678813958",
                  "34797466 226 16630527337284648660",
                  "3711267 37 16630248086842645904",
                  "4073 2 18269280075652083859",
                  "4280585 95 17676489458494803773",
                  "4325135 7 17603585227623730890",
                  "437795 51 18060414742569472442",
                  "5104073 3 17915185615395790955",
                  "5381727 24 11602544222254295145",
                  "550186 72 18270400473511602864",
                  "559249 180 11819287653984786233",
                  "563151 40 14333115386636542700",
                  "5758199 1 15626224615041569079",
                  "59682541 35 18411415142360564024",
                  "5969126 39 15791724196202590511",
                  "59755656 520 13398621745406974365",
                  "9689198 14 16630530618117144152",
                  "9862886 166 18259989279928489955",
                  "9953998 17 18201445770601762907"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52216, 10, -2 },
                  { 2606, 10, -2 },
                  { 185, 10, -2 },
                  { 138, 10, -2 },
                  { 2956, 10, -2 },
                  { 3, 10, -1 },
                  { -7, 10, -2 },
                  { 505, 10, -2 },
                  { -49, 10, -1 },
                  { -317, 10, -2 },
                  { -64, 10, -2 },
                  { 2, 10, -1 },
                  { 2, 10, -2 },
                  { 102, 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 { 1101811, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 295, 10, 0 }
              }
            }
          }
        },
        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,
              46,
              94,
              172,
              472,
              189,
              563,
              12,
              129,
              182,
              206,
              162,
              394,
              346,
              451,
              332,
              543,
              184,
              436,
              267,
              493,
              474,
              101,
              392,
              175,
              495,
              195,
              293,
              514,
              469,
              152,
              88,
              6,
              92,
              325,
              93,
              83,
              492,
              151,
              144,
              174,
              594,
              457,
              588,
              82,
              66,
              420,
              41,
              317,
              483,
              306,
              480,
              53,
              35,
              201,
              290,
              579,
              527,
              63,
              13,
              597,
              217,
              200,
              7,
              106,
              307,
              535,
              421,
              330,
              145,
              482,
              157,
              390,
              456,
              356,
              465,
              115,
              556,
              241,
              205,
              15,
              220,
              81,
              476,
              345,
              5,
              168,
              124,
              76,
              512,
              227,
              137,
              166,
              14,
              105,
              339,
              475,
              90,
              31,
              308,
              246,
              271,
              19,
              425,
              264,
              9,
              279,
              409,
              107,
              67,
              242,
              518,
              572,
              58,
              405,
              335,
              60,
              188,
              477,
              32,
              314,
              98,
              417,
              576,
              309,
              562,
              599,
              302,
              10,
              59,
              102,
              68,
              22,
              134,
              150,
              17,
              48,
              110,
              331,
              208,
              25,
              344,
              135,
              584,
              581,
              77,
              2,
              429,
              23,
              55,
              24,
              20,
              167,
              282,
              3,
              30,
              578,
              266,
              160,
              355,
              236,
              141,
              44,
              520,
              284,
              108,
              296,
              57,
              229,
              176,
              18,
              113,
              216,
              155,
              37,
              36,
              243
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.18",
          "11 0.3",
          "12 0.3",
          "13 0.27",
          "14 0.54",
          "15 0.41",
          "16 0.09",
          "17 0.17",
          "18 -0.15",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 0.18",
          "22 -0.15",
          "23 0.19",
          "24 -0.15",
          "25 -0.14",
          "26 0.16",
          "27 0.14",
          "3 -0.19",
          "38 0.36",
          "4 -0.57",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.66",
          "6 -0.9",
          "7 -0.62",
          "8 0.34"
        }
      },
      {
        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 { 72, 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 {
          "7",
          "1 4 acceptor",
          "1 6 cation",
          "1 6 donor",
          "1 7 acceptor",
          "6 16 18 19 21 22 23 rings",
          "6 5 8 9 10 11 12 rings",
          "6 7 17 20 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}