PC-Compounds ::= {
  {
    id {
      id cid 71198289
    },
    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,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        24,
        17,
        8,
        11,
        13,
        12,
        15,
        6,
        8,
        10,
        7,
        12,
        9,
        25,
        26,
        15,
        14,
        27,
        28,
        13,
        29,
        16,
        30,
        31,
        17,
        32,
        18,
        33,
        34,
        35,
        19,
        20,
        21,
        36,
        37,
        38,
        22,
        39,
        23,
        40,
        41,
        42,
        43,
        24,
        44,
        24,
        45
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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 {
              { 62882, 10, -4 },
              { -40817, 10, -4 },
              { 9354, 10, -4 },
              { -8235, 10, -4 },
              { -10418, 10, -4 },
              { -20807, 10, -4 },
              { -33138, 10, -4 },
              { 729, 10, -4 },
              { -4295, 10, -3 },
              { -8181, 10, -4 },
              { 22177, 10, -4 },
              { -19045, 10, -4 },
              { 4055, 10, -4 },
              { -55703, 10, -4 },
              { 1808, 10, -4 },
              { 3307, 10, -3 },
              { -29214, 10, -4 },
              { -65549, 10, -4 },
              { 36118, 10, -4 },
              { 40094, 10, -4 },
              { -25802, 10, -4 },
              { 4619, 10, -3 },
              { 50167, 10, -4 },
              { 53215, 10, -4 },
              { -30172, 10, -4 },
              { -38155, 10, -4 },
              { -38197, 10, -4 },
              { -45566, 10, -4 },
              { -14768, 10, -4 },
              { 20746, 10, -4 },
              { 25067, 10, -4 },
              { 9356, 10, -4 },
              { -53209, 10, -4 },
              { -60491, 10, -4 },
              { 10276, 10, -4 },
              { -61182, 10, -4 },
              { -74584, 10, -4 },
              { -68496, 10, -4 },
              { 30839, 10, -4 },
              { 37829, 10, -4 },
              { -26295, 10, -4 },
              { -15735, 10, -4 },
              { -32914, 10, -4 },
              { 48582, 10, -4 },
              { 55637, 10, -4 }
            },
            y {
              { 1069, 10, -3 },
              { 23077, 10, -4 },
              { -13886, 10, -4 },
              { 18545, 10, -4 },
              { -7651, 10, -4 },
              { 142, 10, -3 },
              { -2337, 10, -4 },
              { -3231, 10, -4 },
              { -10431, 10, -4 },
              { -21347, 10, -4 },
              { -13662, 10, -4 },
              { 14277, 10, -4 },
              { -24892, 10, -4 },
              { -13884, 10, -4 },
              { 9811, 10, -4 },
              { -7147, 10, -4 },
              { 24499, 10, -4 },
              { -21548, 10, -4 },
              { -12001, 10, -4 },
              { 3734, 10, -4 },
              { 37281, 10, -4 },
              { -5977, 10, -4 },
              { 9759, 10, -4 },
              { 4904, 10, -4 },
              { -8448, 10, -4 },
              { 6335, 10, -4 },
              { -19681, 10, -4 },
              { -4693, 10, -4 },
              { -27942, 10, -4 },
              { -8604, 10, -4 },
              { -2399, 10, -3 },
              { -34319, 10, -4 },
              { -19902, 10, -4 },
              { -4696, 10, -4 },
              { 13557, 10, -4 },
              { -3095, 10, -3 },
              { -23922, 10, -4 },
              { -15645, 10, -4 },
              { -20529, 10, -4 },
              { 7622, 10, -4 },
              { 45764, 10, -4 },
              { 36681, 10, -4 },
              { 38592, 10, -4 },
              { -9766, 10, -4 },
              { 18231, 10, -4 }
            },
            z {
              { 15804, 10, -4 },
              { -4362, 10, -4 },
              { -7963, 10, -4 },
              { -9044, 10, -4 },
              { 296, 10, -4 },
              { 2821, 10, -4 },
              { 10354, 10, -4 },
              { -6848, 10, -4 },
              { 1752, 10, -4 },
              { 3435, 10, -4 },
              { -14664, 10, -4 },
              { -2121, 10, -4 },
              { -1773, 10, -4 },
              { 9441, 10, -4 },
              { -11496, 10, -4 },
              { -6511, 10, -4 },
              { -48, 10, -4 },
              { 752, 10, -4 },
              { 6206, 10, -4 },
              { -11691, 10, -4 },
              { 7514, 10, -4 },
              { 13742, 10, -4 },
              { -4156, 10, -4 },
              { 8561, 10, -4 },
              { 18989, 10, -4 },
              { 14777, 10, -4 },
              { -1736, 10, -4 },
              { -723, 10, -3 },
              { 8917, 10, -4 },
              { -24289, 10, -4 },
              { -16971, 10, -4 },
              { -1548, 10, -4 },
              { 18256, 10, -4 },
              { 13024, 10, -4 },
              { -17087, 10, -4 },
              { -2764, 10, -4 },
              { 6454, 10, -4 },
              { -7982, 10, -4 },
              { 10378, 10, -4 },
              { -21582, 10, -4 },
              { 644, 10, -4 },
              { 11741, 10, -4 },
              { 15712, 10, -4 },
              { 23634, 10, -4 },
              { -8184, 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 "043E665100000001"
              },
              {
                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 { 497344, 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 { 35619, 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 {
                  "10165383 225 17703515497418766634",
                  "10319926 262 18337667500246053042",
                  "10670039 82 18262819392941275620",
                  "11578080 2 17987526901314928033",
                  "11796584 16 15647054914828368195",
                  "12390115 104 18270698467010914444",
                  "12403259 118 18187364311836132148",
                  "12403259 415 18202007586346337590",
                  "12596602 18 17676482861187491496",
                  "12730499 353 16988574519529761710",
                  "12788726 201 18262815058696722427",
                  "12892183 10 18334290934138272386",
                  "13083527 12 18337679714890176885",
                  "13140716 1 18120660394189776562",
                  "13533116 47 17603863403897175930",
                  "13782708 43 18058744506855623342",
                  "13914758 101 15936679398825505087",
                  "13965767 371 17753894900880738132",
                  "14178342 30 18190188879829463757",
                  "14341114 328 17676492727033513416",
                  "14787075 74 18272092729232537187",
                  "14955137 171 12679178358218868779",
                  "15183329 4 11963377558025851251",
                  "17349148 13 17822022994800196439",
                  "17980427 23 17894642439374779581",
                  "21065198 48 17967534554369735290",
                  "22079108 93 17131835395143662110",
                  "2215653 11 11458419154650923634",
                  "23557571 272 18269573683473673047",
                  "23559900 14 18051702035952694430",
                  "283562 15 18408610240958865251",
                  "3009799 131 18040710394783284119",
                  "341906 21 18335990770424561756",
                  "392239 28 18411707573445776289",
                  "469060 322 18340786878757597913",
                  "5104073 3 18339362937952925698",
                  "53917941 68 17970339327207843333",
                  "58807428 26 17896888655356381154",
                  "6004065 56 18268431416396309947",
                  "7064713 232 18335423409640227196",
                  "7097593 13 17895744116141072666",
                  "7808743 9 18341050835116517292",
                  "8988823 20 16805603724272684198",
                  "90316 7 17313670334864739308",
                  "9981440 41 18334859359895421795"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 4708, 10, -1 },
                  { 1315, 10, -2 },
                  { 306, 10, -2 },
                  { 124, 10, -2 },
                  { 226, 10, -2 },
                  { 21, 10, -1 },
                  { 8, 10, -2 },
                  { -174, 10, -2 },
                  { 458, 10, -2 },
                  { -413, 10, -2 },
                  { 19, 10, -2 },
                  { 129, 10, -2 },
                  { 4, 10, -2 },
                  { 51, 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 { 1014248, 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 { 2627, 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,
              47,
              28,
              26,
              37,
              33,
              19,
              50,
              27,
              45,
              13,
              44,
              51,
              15,
              43,
              12,
              49,
              48,
              52,
              21,
              46,
              29,
              11,
              40,
              5,
              25,
              23,
              22,
              32,
              20,
              35,
              38,
              39,
              34,
              4,
              14,
              41,
              31,
              9,
              16,
              30,
              3,
              18,
              42,
              6,
              2,
              17,
              7,
              36,
              8,
              10,
              24
            }
          }
        }
      }
    },
    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 {
          "27",
          "1 -0.19",
          "10 -0.15",
          "11 0.4",
          "12 0.4",
          "13 -0.3",
          "15 0.16",
          "16 -0.14",
          "17 0.42",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.06",
          "22 -0.15",
          "23 -0.15",
          "24 0.19",
          "29 0.15",
          "3 0.05",
          "32 0.15",
          "35 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "44 0.15",
          "45 0.15",
          "6 -0.14",
          "7 0.14",
          "8 -0.15"
        }
      },
      {
        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 { 6, 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 {
          "7",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 acceptor",
          "5 3 5 8 10 13 rings",
          "6 16 19 20 22 23 24 rings",
          "6 4 5 6 8 12 15 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 2
    }
  }
}