PC-Compounds ::= {
  {
    id {
      id cid 60364317
    },
    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
      },
      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,
        c,
        h,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        19,
        12,
        9,
        11,
        31,
        6,
        12,
        30,
        7,
        8,
        9,
        13,
        14,
        15,
        10,
        26,
        27,
        11,
        17,
        16,
        12,
        28,
        29,
        18,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        21,
        22,
        19,
        41,
        20,
        42,
        20,
        43,
        23,
        44,
        24,
        45,
        25,
        46,
        25,
        47,
        48
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        double,
        single,
        double,
        single,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 43884, 10, -4 },
              { 19983, 10, -4 },
              { -7286, 10, -4 },
              { 6327, 10, -4 },
              { -2861, 10, -4 },
              { 16853, 10, -4 },
              { -4281, 10, -4 },
              { 8953, 10, -4 },
              { -12669, 10, -4 },
              { -3951, 10, -4 },
              { 5906, 10, -4 },
              { 8855, 10, -4 },
              { 23944, 10, -4 },
              { 10784, 10, -4 },
              { 26868, 10, -4 },
              { -26417, 10, -4 },
              { 21986, 10, -4 },
              { 1528, 10, -3 },
              { 31466, 10, -4 },
              { 28143, 10, -4 },
              { -35222, 10, -4 },
              { -30891, 10, -4 },
              { -48504, 10, -4 },
              { -44171, 10, -4 },
              { -52978, 10, -4 },
              { -13568, 10, -4 },
              { 3774, 10, -4 },
              { -4705, 10, -4 },
              { -12729, 10, -4 },
              { -3251, 10, -4 },
              { -12227, 10, -4 },
              { 3139, 10, -3 },
              { 16808, 10, -4 },
              { 29237, 10, -4 },
              { 18486, 10, -4 },
              { 3483, 10, -4 },
              { 5546, 10, -4 },
              { 34219, 10, -4 },
              { 21801, 10, -4 },
              { 32571, 10, -4 },
              { 24778, 10, -4 },
              { 12702, 10, -4 },
              { 35663, 10, -4 },
              { -31977, 10, -4 },
              { -24163, 10, -4 },
              { -55368, 10, -4 },
              { -47654, 10, -4 },
              { -63319, 10, -4 }
            },
            y {
              { -25049, 10, -4 },
              { 17591, 10, -4 },
              { -17961, 10, -4 },
              { 25604, 10, -4 },
              { -8468, 10, -4 },
              { 31167, 10, -4 },
              { -917, 10, -4 },
              { -14951, 10, -4 },
              { -10498, 10, -4 },
              { 14311, 10, -4 },
              { -20825, 10, -4 },
              { 19205, 10, -4 },
              { 42263, 10, -4 },
              { 36945, 10, -4 },
              { 20124, 10, -4 },
              { -6094, 10, -4 },
              { -1639, 10, -3 },
              { -28093, 10, -4 },
              { -23632, 10, -4 },
              { -29385, 10, -4 },
              { -9984, 10, -4 },
              { 205, 10, -3 },
              { -5731, 10, -4 },
              { 6304, 10, -4 },
              { 2414, 10, -4 },
              { -3615, 10, -4 },
              { -3675, 10, -4 },
              { 19328, 10, -4 },
              { 17452, 10, -4 },
              { 26494, 10, -4 },
              { -20975, 10, -4 },
              { 47299, 10, -4 },
              { 49859, 10, -4 },
              { 38572, 10, -4 },
              { 41283, 10, -4 },
              { 44803, 10, -4 },
              { 29199, 10, -4 },
              { 23781, 10, -4 },
              { 11503, 10, -4 },
              { 16468, 10, -4 },
              { -11984, 10, -4 },
              { -32574, 10, -4 },
              { -34967, 10, -4 },
              { -16432, 10, -4 },
              { 5226, 10, -4 },
              { -8782, 10, -4 },
              { 12655, 10, -4 },
              { 5723, 10, -4 }
            },
            z {
              { 6413, 10, -4 },
              { 17225, 10, -4 },
              { -11265, 10, -4 },
              { 243, 10, -4 },
              { 8307, 10, -4 },
              { -7929, 10, -4 },
              { 20943, 10, -4 },
              { 3734, 10, -4 },
              { -1127, 10, -4 },
              { 18817, 10, -4 },
              { -8565, 10, -4 },
              { 12289, 10, -4 },
              { -94, 10, -4 },
              { -20767, 10, -4 },
              { -11503, 10, -4 },
              { -1446, 10, -4 },
              { 8893, 10, -4 },
              { -15992, 10, -4 },
              { 1574, 10, -4 },
              { -10675, 10, -4 },
              { 8648, 10, -4 },
              { -11848, 10, -4 },
              { 8341, 10, -4 },
              { -12155, 10, -4 },
              { -2062, 10, -4 },
              { 26084, 10, -4 },
              { 27863, 10, -4 },
              { 28541, 10, -4 },
              { 13056, 10, -4 },
              { -3025, 10, -4 },
              { -19554, 10, -4 },
              { -637, 10, -3 },
              { 3312, 10, -4 },
              { 8743, 10, -4 },
              { -27239, 10, -4 },
              { -185, 10, -2 },
              { -26491, 10, -4 },
              { -18771, 10, -4 },
              { -16002, 10, -4 },
              { -2917, 10, -4 },
              { 18418, 10, -4 },
              { -25529, 10, -4 },
              { -1619, 10, -3 },
              { 16779, 10, -4 },
              { -1978, 10, -3 },
              { 16184, 10, -4 },
              { -20248, 10, -4 },
              { -2304, 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 "0399161D00000001"
              },
              {
                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 { 551355, 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 { 40687, 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 17909285907232703761",
                  "10305334 12 12617569607388056758",
                  "11045515 52 18192999214059220014",
                  "11578080 2 17172410698813555281",
                  "12035759 4 17987540210706271640",
                  "12156800 1 17268380243857028813",
                  "12173636 292 17400079067942399357",
                  "12422481 6 18050529003290770456",
                  "12539773 59 13031388164395766709",
                  "12592029 89 18191597560119363521",
                  "12741549 16 18127675051253268489",
                  "12788726 201 17754731624655031258",
                  "133893 2 18193585378395292105",
                  "13681431 1 18341619174457167159",
                  "14181834 199 18130494305960929003",
                  "14713325 29 17467917810026039082",
                  "14840074 17 18266722728092246848",
                  "15210252 30 17902228914856073461",
                  "15463212 79 17328574532722725184",
                  "15475509 35 11166828783488349917",
                  "17357779 13 17913752939107478759",
                  "17899979 19 18260841419105260428",
                  "17980427 23 18129391414172636577",
                  "1813 80 18057614170094166815",
                  "18769570 83 17974845069374664377",
                  "18785283 64 18337398235423274355",
                  "20600515 1 18198350563053525127",
                  "21285901 2 17697019354550549391",
                  "21304253 335 17345474782624301459",
                  "21641784 216 18052277115331323998",
                  "23175994 123 18268433434724873499",
                  "23419403 2 17841396312345941480",
                  "23559900 14 18333723607929687411",
                  "26353 1 18194693565772388964",
                  "3298306 158 18191598651315525812",
                  "46194498 28 18409720756387630511",
                  "5081480 168 18337952286352372973",
                  "5265222 85 10518545663737056306",
                  "58260988 587 17972065744867119497",
                  "7495541 125 18259992556936036035",
                  "81228 2 17765728922570241203",
                  "9925002 15 17698185970536608121"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 49138, 10, -2 },
                  { 738, 10, -2 },
                  { 479, 10, -2 },
                  { 184, 10, -2 },
                  { 991, 10, -2 },
                  { 319, 10, -2 },
                  { -19, 10, -2 },
                  { -11, 10, -1 },
                  { 78, 10, -2 },
                  { -753, 10, -2 },
                  { 184, 10, -2 },
                  { -25, 10, -2 },
                  { 58, 10, -2 },
                  { 1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1062744, 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 { 2723, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              24,
              2,
              20,
              19,
              27,
              26,
              5,
              21,
              6,
              22,
              3,
              13,
              25,
              14,
              15,
              10,
              11,
              23,
              4,
              17,
              7,
              8,
              9,
              12,
              18,
              16
            }
          }
        }
      }
    },
    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 {
          "31",
          "1 -0.19",
          "10 0.06",
          "11 -0.15",
          "12 0.57",
          "16 0.05",
          "17 -0.15",
          "18 -0.15",
          "19 0.19",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "3 0.03",
          "30 0.37",
          "31 0.27",
          "4 -0.73",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.18",
          "6 0.3",
          "7 0.18",
          "9 -0.2"
        }
      },
      {
        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 {
          "8",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 donor",
          "4 6 13 14 15 hydrophobe",
          "5 3 5 8 9 11 rings",
          "6 16 21 22 23 24 25 rings",
          "6 8 11 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}