PC-Compounds ::= {
  {
    id {
      id cid 70679547
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        20,
        20,
        20,
        15,
        17,
        10,
        13,
        28,
        13,
        33,
        34,
        17,
        37,
        38,
        10,
        11,
        12,
        15,
        14,
        16,
        13,
        17,
        18,
        20,
        19,
        21,
        29,
        22,
        30,
        23,
        24,
        22,
        31,
        32,
        25,
        35,
        26,
        36,
        27,
        39,
        27,
        40,
        41
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -13543, 10, -4 },
              { -6111, 10, -4 },
              { 6306, 10, -4 },
              { 14196, 10, -4 },
              { -35984, 10, -4 },
              { 3844, 10, -4 },
              { -10179, 10, -4 },
              { -37871, 10, -4 },
              { -9334, 10, -4 },
              { 3381, 10, -4 },
              { -13477, 10, -4 },
              { -16779, 10, -4 },
              { -8386, 10, -4 },
              { -12206, 10, -4 },
              { 14649, 10, -4 },
              { -18853, 10, -4 },
              { -30516, 10, -4 },
              { -16312, 10, -4 },
              { 2767, 10, -3 },
              { -6493, 10, -4 },
              { -22959, 10, -4 },
              { -21689, 10, -4 },
              { 38238, 10, -4 },
              { 29151, 10, -4 },
              { 50289, 10, -4 },
              { 41199, 10, -4 },
              { 51769, 10, -4 },
              { 11922, 10, -4 },
              { -19926, 10, -4 },
              { -15428, 10, -4 },
              { -27148, 10, -4 },
              { -24887, 10, -4 },
              { -2758, 10, -4 },
              { -19076, 10, -4 },
              { 37364, 10, -4 },
              { 21167, 10, -4 },
              { -34567, 10, -4 },
              { -47566, 10, -4 },
              { 58519, 10, -4 },
              { 42343, 10, -4 },
              { 61147, 10, -4 }
            },
            y {
              { 1572, 10, -4 },
              { 2157, 10, -3 },
              { 7337, 10, -4 },
              { 5216, 10, -4 },
              { -28176, 10, -4 },
              { -22954, 10, -4 },
              { -40707, 10, -4 },
              { -5454, 10, -4 },
              { -5156, 10, -4 },
              { -9346, 10, -4 },
              { 861, 10, -3 },
              { -1665, 10, -3 },
              { -27513, 10, -4 },
              { 16918, 10, -4 },
              { -1634, 10, -4 },
              { 13613, 10, -4 },
              { -17348, 10, -4 },
              { 30229, 10, -4 },
              { -1154, 10, -4 },
              { 11919, 10, -4 },
              { 26924, 10, -4 },
              { 35233, 10, -4 },
              { 6589, 10, -4 },
              { -8443, 10, -4 },
              { 7043, 10, -4 },
              { -799, 10, -3 },
              { -247, 10, -4 },
              { -28785, 10, -4 },
              { 7281, 10, -4 },
              { 36901, 10, -4 },
              { 30819, 10, -4 },
              { 45597, 10, -4 },
              { -47507, 10, -4 },
              { -44488, 10, -4 },
              { 12371, 10, -4 },
              { -14454, 10, -4 },
              { 3802, 10, -4 },
              { -5846, 10, -4 },
              { 13073, 10, -4 },
              { -13628, 10, -4 },
              { 114, 10, -4 }
            },
            z {
              { 2337, 10, -3 },
              { 27571, 10, -4 },
              { 16799, 10, -4 },
              { -23573, 10, -4 },
              { 5347, 10, -4 },
              { -7243, 10, -4 },
              { -888, 10, -4 },
              { 2904, 10, -4 },
              { -5571, 10, -4 },
              { -8809, 10, -4 },
              { -6065, 10, -4 },
              { -1939, 10, -4 },
              { -3065, 10, -4 },
              { 5067, 10, -4 },
              { -13108, 10, -4 },
              { -17924, 10, -4 },
              { 2211, 10, -4 },
              { 434, 10, -3 },
              { -5546, 10, -4 },
              { 1795, 10, -3 },
              { -18651, 10, -4 },
              { -7519, 10, -4 },
              { -10334, 10, -4 },
              { 6253, 10, -4 },
              { -3321, 10, -4 },
              { 13265, 10, -4 },
              { 8478, 10, -4 },
              { -8953, 10, -4 },
              { -26701, 10, -4 },
              { 12868, 10, -4 },
              { -27883, 10, -4 },
              { -8088, 10, -4 },
              { -2229, 10, -4 },
              { 2212, 10, -4 },
              { -19491, 10, -4 },
              { 10466, 10, -4 },
              { 686, 10, -4 },
              { 5893, 10, -4 },
              { -7044, 10, -4 },
              { 22478, 10, -4 },
              { 13944, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04367BFB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "2.1.0",
                  software "Szybki TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 732873, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 50826, 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 {
                  "10162869 55 18198926858968911467",
                  "10165383 225 17261370908848340876",
                  "10863032 1 18116421553721118366",
                  "10930396 42 17907260546410355816",
                  "11370993 70 18120922924202576652",
                  "11582403 64 16446141281046564429",
                  "11640471 11 17983004558107580476",
                  "11725454 13 16735786719941466061",
                  "12403814 3 18334297582430855977",
                  "12422481 6 17972341546139434345",
                  "12467345 10 17241035531623794421",
                  "12714826 92 18340479066787972930",
                  "12788726 201 18187652456838862118",
                  "13004483 165 18188766283328761766",
                  "13140716 1 18120939665990760846",
                  "13583140 156 18058990845157695146",
                  "144659 39 17605275065390296089",
                  "14787075 74 17986662693676044885",
                  "15420108 30 15037098215294768936",
                  "16945 1 18410287047024189982",
                  "18981168 100 17983599423820196510",
                  "19765921 60 17769642114655501413",
                  "20510252 161 18342178868851927430",
                  "20600515 1 18055655042052147871",
                  "20715895 44 18115580436327566973",
                  "21330990 113 18341336621907921753",
                  "22907989 373 18410005537708904900",
                  "22956985 138 16681457029205147698",
                  "23366157 5 17109317642115293087",
                  "23419403 2 17773015665643219777",
                  "23559900 14 18201452380525094958",
                  "3178227 256 18119828043478948235",
                  "3380486 77 18190758615763173887",
                  "350125 39 18123489201411346950",
                  "394222 165 17264683613145516673",
                  "4340502 62 18054519002339780297",
                  "4409770 3 18335687352407305463",
                  "460360 51 18192159205210433070",
                  "469060 322 18338249223005341129",
                  "474 4 17835508332889375948",
                  "57527585 21 16845854590071459728",
                  "81228 2 17984175709452224263",
                  "84936 182 17550654526940101084",
                  "9981440 41 18193824955934108681"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50714, 10, -2 },
                  { 708, 10, -2 },
                  { 377, 10, -2 },
                  { 194, 10, -2 },
                  { 1035, 10, -2 },
                  { 117, 10, -2 },
                  { -69, 10, -2 },
                  { -57, 10, -2 },
                  { -56, 10, -2 },
                  { -479, 10, -2 },
                  { 33, 10, -2 },
                  { -14, 10, -2 },
                  { -113, 10, -2 },
                  { 25, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1131244, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2709, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              2,
              5,
              6,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "41",
          "1 -0.34",
          "10 -0.24",
          "11 0.05",
          "12 -0.09",
          "13 -0.07",
          "14 -0.14",
          "15 0.57",
          "16 -0.15",
          "17 0.72",
          "18 -0.15",
          "19 0.09",
          "2 -0.34",
          "20 1.16",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.27",
          "29 0.15",
          "3 -0.34",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.4",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "38 0.37",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "5 -0.57",
          "6 0.03",
          "7 -0.88",
          "8 -0.8",
          "9 -0.05"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "2.3.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value fval { 5, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "10",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "1 7 cation",
          "1 7 donor",
          "1 8 donor",
          "5 6 9 10 12 13 rings",
          "6 11 14 16 18 21 22 rings",
          "6 19 23 24 25 26 27 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 21
    }
  }
}