PC-Compounds ::= {
  {
    id {
      id cid 70192478
    },
    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,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16,
        17,
        17,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        16,
        19,
        13,
        22,
        15,
        23,
        9,
        18,
        10,
        18,
        18,
        29,
        30,
        9,
        10,
        11,
        12,
        14,
        13,
        24,
        16,
        17,
        15,
        15,
        25,
        19,
        20,
        26,
        21,
        21,
        27,
        28,
        31,
        32,
        33,
        34,
        35,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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 {
              { 2046, 10, -3 },
              { 42788, 10, -4 },
              { -24267, 10, -4 },
              { -45133, 10, -4 },
              { 967, 10, -3 },
              { -14025, 10, -4 },
              { 1363, 10, -4 },
              { -5993, 10, -4 },
              { 6895, 10, -4 },
              { -16443, 10, -4 },
              { -864, 10, -3 },
              { 1879, 10, -3 },
              { -21767, 10, -4 },
              { -29483, 10, -4 },
              { -32198, 10, -4 },
              { 25191, 10, -4 },
              { 23846, 10, -4 },
              { -1102, 10, -4 },
              { 36649, 10, -4 },
              { 35303, 10, -4 },
              { 41706, 10, -4 },
              { -12986, 10, -4 },
              { -50625, 10, -4 },
              { -229, 10, -4 },
              { -3778, 10, -3 },
              { 18976, 10, -4 },
              { 39241, 10, -4 },
              { 50624, 10, -4 },
              { -6422, 10, -4 },
              { 10883, 10, -4 },
              { -16831, 10, -4 },
              { -6535, 10, -4 },
              { -7492, 10, -4 },
              { -44977, 10, -4 },
              { -50647, 10, -4 },
              { -60948, 10, -4 }
            },
            y {
              { -273, 10, -4 },
              { -15611, 10, -4 },
              { -2708, 10, -3 },
              { -8876, 10, -4 },
              { 23055, 10, -4 },
              { 27157, 10, -4 },
              { 44863, 10, -4 },
              { 4653, 10, -4 },
              { 9906, 10, -4 },
              { 13957, 10, -4 },
              { -9126, 10, -4 },
              { 1727, 10, -4 },
              { -13724, 10, -4 },
              { 9078, 10, -4 },
              { -461, 10, -3 },
              { -3101, 10, -4 },
              { -1305, 10, -4 },
              { 30988, 10, -4 },
              { -1096, 10, -3 },
              { -9164, 10, -4 },
              { -13992, 10, -4 },
              { -35729, 10, -4 },
              { -11833, 10, -4 },
              { -15892, 10, -4 },
              { 16071, 10, -4 },
              { 2382, 10, -4 },
              { -11528, 10, -4 },
              { -20115, 10, -4 },
              { 51248, 10, -4 },
              { 48245, 10, -4 },
              { -45969, 10, -4 },
              { -35229, 10, -4 },
              { -33917, 10, -4 },
              { -19853, 10, -4 },
              { -2892, 10, -4 },
              { -15166, 10, -4 }
            },
            z {
              { 20159, 10, -4 },
              { 17666, 10, -4 },
              { -3279, 10, -4 },
              { -881, 10, -4 },
              { -1442, 10, -4 },
              { 104, 10, -4 },
              { 579, 10, -4 },
              { -1949, 10, -4 },
              { -2247, 10, -4 },
              { -724, 10, -4 },
              { -2807, 10, -4 },
              { -348, 10, -3 },
              { -2448, 10, -4 },
              { -39, 10, -3 },
              { -1239, 10, -4 },
              { 7934, 10, -4 },
              { -16122, 10, -4 },
              { -299, 10, -4 },
              { 6706, 10, -4 },
              { -17349, 10, -4 },
              { -5935, 10, -4 },
              { -45, 10, -2 },
              { 11945, 10, -4 },
              { -3737, 10, -4 },
              { 543, 10, -4 },
              { -2512, 10, -3 },
              { -27191, 10, -4 },
              { -6887, 10, -4 },
              { 1453, 10, -4 },
              { 324, 10, -4 },
              { -5037, 10, -4 },
              { 4339, 10, -4 },
              { -13802, 10, -4 },
              { 16802, 10, -4 },
              { 18259, 10, -4 },
              { 10566, 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 "042F0D5E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 915706, 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 { 40632, 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 {
                  "10319926 262 18053077560171066802",
                  "11578080 2 17532907546058641620",
                  "11582403 64 15970678321397004208",
                  "12236239 1 17749677298925372182",
                  "12363563 72 18411140233803312245",
                  "12403259 327 15769781290139636991",
                  "12553582 1 18411984680076743407",
                  "12714826 92 18040710355737954685",
                  "12788726 201 18262812782538031306",
                  "13009979 54 17969501507594365122",
                  "13140716 1 18268431424506079827",
                  "14022347 108 18339382810640100895",
                  "14178342 30 18124598570004482000",
                  "14466204 15 18339931403388341777",
                  "14790565 3 18267607744236826149",
                  "15042514 8 18265339391433916169",
                  "15885798 251 18411705387238447561",
                  "16752209 62 18262508200653034135",
                  "16945 1 18267586805848732429",
                  "17804303 29 18343303638986938857",
                  "1813 80 18341337751062301037",
                  "18222031 100 18343302587294958039",
                  "19049666 15 17413870929927199908",
                  "19319366 153 17822578316908115586",
                  "20028762 73 18059017306510261335",
                  "20510252 161 18199749137670258888",
                  "20600515 1 18343293790690343393",
                  "21197605 99 13508137991792705482",
                  "21421861 104 18118967133598397737",
                  "21650355 55 18339065013293681840",
                  "23184049 29 18338510975181011535",
                  "23366157 5 17973162026294698341",
                  "23557571 272 18272654520109212996",
                  "23559900 14 18129669719426520500",
                  "2748010 2 18340475721151400461",
                  "3084891 72 18267017250588693589",
                  "3091708 16 9137491928210040761",
                  "314173 41 18338244871892415703",
                  "34934 24 18267590297788857148",
                  "350125 39 17114956487398335949",
                  "465052 167 18115886229594015891",
                  "602551 16 18269552746209776498",
                  "7097593 13 18123468542971587035",
                  "7364860 26 18126008414431381797",
                  "77492 1 17605287172760204644",
                  "7970288 3 18408604764391188563",
                  "81228 2 18272098140690947969",
                  "8863177 126 17752786881250017979",
                  "9841814 1 18336829800459084081"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4321, 10, -1 },
                  { 773, 10, -2 },
                  { 378, 10, -2 },
                  { 123, 10, -2 },
                  { 107, 10, -2 },
                  { 285, 10, -2 },
                  { -28, 10, -2 },
                  { -573, 10, -2 },
                  { -137, 10, -2 },
                  { 147, 10, -2 },
                  { 21, 10, -2 },
                  { -14, 10, -1 },
                  { -46, 10, -2 },
                  { -11, 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 { 958717, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2335, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              6,
              4,
              5,
              2,
              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 {
          "28",
          "1 -0.19",
          "10 0.31",
          "11 -0.15",
          "13 0.08",
          "14 -0.15",
          "15 0.08",
          "16 0.19",
          "17 -0.15",
          "18 0.72",
          "19 0.19",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 0.28",
          "23 0.28",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.4",
          "3 -0.36",
          "30 0.4",
          "4 -0.36",
          "5 -0.62",
          "6 -0.62",
          "7 -0.9",
          "9 0.31"
        }
      },
      {
        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 { 3, 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 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "4 5 6 7 18 cation",
          "6 12 16 17 19 20 21 rings",
          "6 5 6 8 9 10 18 rings",
          "6 8 10 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 4
    }
  }
}