PC-Compounds ::= {
  {
    id {
      id cid 69711398
    },
    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,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      element {
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        35,
        35,
        35,
        11,
        17,
        25,
        14,
        15,
        16,
        17,
        21,
        19,
        23,
        51,
        23,
        29,
        25,
        27,
        55,
        12,
        13,
        36,
        14,
        37,
        38,
        15,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        18,
        19,
        20,
        48,
        49,
        22,
        50,
        22,
        52,
        53,
        24,
        25,
        26,
        28,
        54,
        30,
        32,
        29,
        56,
        57,
        31,
        58,
        33,
        35,
        34,
        59,
        34,
        60,
        61
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { -65281, 10, -4 },
              { -62437, 10, -4 },
              { -5397, 10, -3 },
              { 22031, 10, -4 },
              { 5306, 10, -4 },
              { -13833, 10, -4 },
              { 32844, 10, -4 },
              { 27223, 10, -4 },
              { 31937, 10, -4 },
              { -10759, 10, -4 },
              { 13226, 10, -4 },
              { 811, 10, -3 },
              { 1603, 10, -4 },
              { -2698, 10, -4 },
              { -8992, 10, -4 },
              { -22667, 10, -4 },
              { 32238, 10, -4 },
              { 41169, 10, -4 },
              { 40049, 10, -4 },
              { 51381, 10, -4 },
              { 42903, 10, -4 },
              { 52334, 10, -4 },
              { 23268, 10, -4 },
              { 10729, 10, -4 },
              { 1618, 10, -4 },
              { 6834, 10, -4 },
              { -21414, 10, -4 },
              { 15476, 10, -4 },
              { 27804, 10, -4 },
              { -33077, 10, -4 },
              { -43565, 10, -4 },
              { -20238, 10, -4 },
              { -42391, 10, -4 },
              { -30726, 10, -4 },
              { -56035, 10, -4 },
              { 18346, 10, -4 },
              { 16465, 10, -4 },
              { 4284, 10, -4 },
              { -2812, 10, -4 },
              { 524, 10, -3 },
              { 1876, 10, -4 },
              { -6474, 10, -4 },
              { -17402, 10, -4 },
              { -4758, 10, -4 },
              { -31258, 10, -4 },
              { -26742, 10, -4 },
              { -17716, 10, -4 },
              { 48059, 10, -4 },
              { 41397, 10, -4 },
              { 58663, 10, -4 },
              { 22404, 10, -4 },
              { 43205, 10, -4 },
              { 60209, 10, -4 },
              { -2867, 10, -4 },
              { -1244, 10, -3 },
              { 12659, 10, -4 },
              { 34909, 10, -4 },
              { -34026, 10, -4 },
              { -11541, 10, -4 },
              { -50439, 10, -4 },
              { -29818, 10, -4 }
            },
            y {
              { 6923, 10, -4 },
              { -1124, 10, -3 },
              { 7477, 10, -4 },
              { 14695, 10, -4 },
              { -2032, 10, -3 },
              { 35207, 10, -4 },
              { 28765, 10, -4 },
              { -1305, 10, -3 },
              { -31547, 10, -4 },
              { -19401, 10, -4 },
              { 25659, 10, -4 },
              { 2522, 10, -3 },
              { 24986, 10, -4 },
              { 35784, 10, -4 },
              { 35553, 10, -4 },
              { 23836, 10, -4 },
              { 1661, 10, -3 },
              { 632, 10, -3 },
              { -6901, 10, -4 },
              { 8654, 10, -4 },
              { 30665, 10, -4 },
              { 21032, 10, -4 },
              { -25169, 10, -4 },
              { -30037, 10, -4 },
              { -22944, 10, -4 },
              { -42235, 10, -4 },
              { -12322, 10, -4 },
              { -49095, 10, -4 },
              { -43375, 10, -4 },
              { -972, 10, -3 },
              { -275, 10, -3 },
              { -7951, 10, -4 },
              { 1621, 10, -4 },
              { -978, 10, -4 },
              { 3, 10, -3 },
              { 35332, 10, -4 },
              { 26813, 10, -4 },
              { 15196, 10, -4 },
              { 14941, 10, -4 },
              { 26423, 10, -4 },
              { 45744, 10, -4 },
              { 34984, 10, -4 },
              { 3457, 10, -3 },
              { 45499, 10, -4 },
              { 24137, 10, -4 },
              { 24314, 10, -4 },
              { 14151, 10, -4 },
              { -13616, 10, -4 },
              { -5429, 10, -4 },
              { 942, 10, -4 },
              { -9984, 10, -4 },
              { 40483, 10, -4 },
              { 23076, 10, -4 },
              { -46559, 10, -4 },
              { -22112, 10, -4 },
              { -58625, 10, -4 },
              { -48325, 10, -4 },
              { -13101, 10, -4 },
              { -9564, 10, -4 },
              { 7069, 10, -4 },
              { 2437, 10, -4 }
            },
            z {
              { -6261, 10, -4 },
              { 535, 10, -3 },
              { 12302, 10, -4 },
              { 6914, 10, -4 },
              { -18845, 10, -4 },
              { 16194, 10, -4 },
              { -7916, 10, -4 },
              { -468, 10, -4 },
              { 13092, 10, -4 },
              { -1766, 10, -4 },
              { 9028, 10, -4 },
              { 23396, 10, -4 },
              { -847, 10, -4 },
              { 2576, 10, -3 },
              { 2326, 10, -4 },
              { 1868, 10, -3 },
              { -2027, 10, -4 },
              { -4541, 10, -4 },
              { 2224, 10, -4 },
              { -13685, 10, -4 },
              { -16745, 10, -4 },
              { -19948, 10, -4 },
              { 4909, 10, -4 },
              { 1584, 10, -4 },
              { -7294, 10, -4 },
              { 7004, 10, -4 },
              { -785, 10, -3 },
              { 15466, 10, -4 },
              { 1817, 10, -3 },
              { -654, 10, -4 },
              { -6653, 10, -4 },
              { -21046, 10, -4 },
              { -19848, 10, -4 },
              { -27043, 10, -4 },
              { 1039, 10, -4 },
              { 8067, 10, -4 },
              { 30324, 10, -4 },
              { 25706, 10, -4 },
              { -723, 10, -4 },
              { -1109, 10, -3 },
              { 25107, 10, -4 },
              { 36028, 10, -4 },
              { -465, 10, -3 },
              { 413, 10, -4 },
              { 11887, 10, -4 },
              { 28839, 10, -4 },
              { 17464, 10, -4 },
              { -111, 10, -3 },
              { 13016, 10, -4 },
              { -1604, 10, -3 },
              { -886, 10, -3 },
              { -21353, 10, -4 },
              { -2711, 10, -3 },
              { 4695, 10, -4 },
              { 7902, 10, -4 },
              { 19796, 10, -4 },
              { 24706, 10, -4 },
              { 964, 10, -3 },
              { -27252, 10, -4 },
              { -24703, 10, -4 },
              { -37314, 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 "0427B62600000001"
              },
              {
                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 { 1033828, 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 { 60945, 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 18114747152331682030",
                  "10653451 467 16105263483818249527",
                  "10675989 125 18340485659858794920",
                  "12788726 201 18131641057966045016",
                  "14028597 1 18342182145811727828",
                  "14114211 68 18115606919027381310",
                  "14114211 80 18264783227296616902",
                  "14117953 113 16611104137108182252",
                  "151778 21 18115014303529065862",
                  "15351339 4 18341328993502678664",
                  "17138139 8 18131071571309626564",
                  "19319366 153 18409724097392489438",
                  "20764821 26 18194096715863789042",
                  "21133410 52 18192147106298616570",
                  "21133410 62 18336280032330013427",
                  "21315764 21 17972287686748415141",
                  "21927370 108 17684360664633445482",
                  "25019877 29 13089047005940601060",
                  "3178227 256 18113333082011137450",
                  "4058900 60 18261406562636651287",
                  "474144 1 18340767031291326523",
                  "5252454 2 18263633125238706878",
                  "57527573 199 17912620687566803640",
                  "7226269 152 18197208364668823872"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66182, 10, -2 },
                  { 1108, 10, -2 },
                  { 639, 10, -2 },
                  { 237, 10, -2 },
                  { 1098, 10, -2 },
                  { 413, 10, -2 },
                  { -4, 10, -2 },
                  { -309, 10, -2 },
                  { -449, 10, -2 },
                  { -597, 10, -2 },
                  { 436, 10, -2 },
                  { 21, 10, -2 },
                  { -116, 10, -2 },
                  { -361, 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 { 1426475, 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 { 3627, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              84,
              8,
              39,
              36,
              2,
              40,
              20,
              41,
              62,
              4,
              44,
              11,
              37,
              24,
              18,
              73,
              67,
              83,
              91,
              27,
              68,
              78,
              34,
              47,
              33,
              69,
              92,
              65,
              51,
              31,
              64,
              49,
              26,
              48,
              7,
              76,
              81,
              5,
              90,
              6,
              50,
              60,
              57,
              21,
              45,
              93,
              70,
              66,
              38,
              71,
              77,
              12,
              25,
              3,
              86,
              75,
              22,
              10,
              42,
              9,
              35,
              43,
              28,
              29,
              52,
              46,
              87,
              15,
              14,
              19,
              59,
              72,
              61,
              63,
              80,
              32,
              85,
              74,
              79,
              23,
              82,
              56,
              58,
              13,
              30,
              16,
              54,
              55,
              88,
              89,
              53,
              17
            }
          }
        }
      }
    },
    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 {
          "45",
          "1 -0.34",
          "10 -0.55",
          "11 0.28",
          "14 0.27",
          "15 0.27",
          "16 0.27",
          "17 0.39",
          "18 -0.14",
          "19 0.51",
          "2 -0.34",
          "20 -0.15",
          "21 0.16",
          "22 -0.15",
          "23 0.41",
          "24 0.09",
          "25 0.54",
          "26 -0.15",
          "27 0.12",
          "28 -0.15",
          "29 0.16",
          "3 -0.34",
          "30 -0.15",
          "31 -0.14",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 1.16",
          "4 -0.36",
          "5 -0.57",
          "50 0.15",
          "51 0.4",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.37",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.81",
          "60 0.15",
          "61 0.15",
          "7 -0.62",
          "8 -0.87",
          "9 -0.62"
        }
      },
      {
        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 { 102, 10, -1 }
      },
      {
        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 {
          "12",
          "1 10 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 acceptor",
          "6 27 30 31 32 33 34 rings",
          "6 6 11 12 13 14 15 rings",
          "6 7 17 18 20 21 22 rings",
          "6 9 23 24 26 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 7
    }
  }
}