PC-Compounds ::= {
  {
    id {
      id cid 60167923
    },
    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
      },
      element {
        f,
        f,
        f,
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        32
      },
      aid2 {
        33,
        33,
        33,
        16,
        21,
        47,
        14,
        21,
        14,
        28,
        31,
        32,
        9,
        11,
        12,
        34,
        10,
        13,
        14,
        15,
        35,
        36,
        37,
        38,
        39,
        40,
        18,
        41,
        19,
        42,
        17,
        43,
        44,
        22,
        23,
        19,
        45,
        46,
        24,
        25,
        26,
        27,
        25,
        48,
        26,
        49,
        29,
        30,
        50,
        51,
        28,
        52,
        53,
        31,
        54,
        32,
        55,
        33,
        56
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { -62592, 10, -4 },
              { -56869, 10, -4 },
              { -41928, 10, -4 },
              { 26001, 10, -4 },
              { 31916, 10, -4 },
              { 46456, 10, -4 },
              { -59788, 10, -4 },
              { 18, 10, -1 },
              { 28191, 10, -4 },
              { 38097, 10, -4 },
              { 3669, 10, -4 },
              { 18873, 10, -4 },
              { 27644, 10, -4 },
              { 38871, 10, -4 },
              { 47456, 10, -4 },
              { 1782, 10, -3 },
              { 4242, 10, -4 },
              { 37004, 10, -4 },
              { 46909, 10, -4 },
              { -21161, 10, -4 },
              { 32845, 10, -4 },
              { -3849, 10, -4 },
              { -368, 10, -4 },
              { -34337, 10, -4 },
              { -1655, 10, -3 },
              { -13068, 10, -4 },
              { 40275, 10, -4 },
              { 46938, 10, -4 },
              { -36865, 10, -4 },
              { -44519, 10, -4 },
              { -49642, 10, -4 },
              { -56954, 10, -4 },
              { -52719, 10, -4 },
              { 19536, 10, -4 },
              { -3393, 10, -4 },
              { 299, 10, -3 },
              { 381, 10, -4 },
              { 28965, 10, -4 },
              { 11897, 10, -4 },
              { 16413, 10, -4 },
              { 20028, 10, -4 },
              { 55243, 10, -4 },
              { 2282, 10, -3 },
              { 16704, 10, -4 },
              { 36579, 10, -4 },
              { 54195, 10, -4 },
              { 25351, 10, -4 },
              { -391, 10, -4 },
              { 581, 10, -3 },
              { -22383, 10, -4 },
              { -16343, 10, -4 },
              { 40952, 10, -4 },
              { 53032, 10, -4 },
              { -29147, 10, -4 },
              { -43312, 10, -4 },
              { -65254, 10, -4 }
            },
            y {
              { 238, 10, -2 },
              { 25683, 10, -4 },
              { 28099, 10, -4 },
              { -33086, 10, -4 },
              { -10316, 10, -4 },
              { -1428, 10, -4 },
              { -2218, 10, -4 },
              { 18363, 10, -4 },
              { 21673, 10, -4 },
              { 12564, 10, -4 },
              { 1837, 10, -3 },
              { 27699, 10, -4 },
              { 34208, 10, -4 },
              { -44, 10, -3 },
              { 15988, 10, -4 },
              { -32161, 10, -4 },
              { -26919, 10, -4 },
              { 37635, 10, -4 },
              { 28524, 10, -4 },
              { -1712, 10, -3 },
              { -22359, 10, -4 },
              { -33693, 10, -4 },
              { -15246, 10, -4 },
              { -12033, 10, -4 },
              { -28792, 10, -4 },
              { -10346, 10, -4 },
              { -24687, 10, -4 },
              { -13742, 10, -4 },
              { 1629, 10, -4 },
              { -20793, 10, -4 },
              { 5989, 10, -4 },
              { -15431, 10, -4 },
              { 20585, 10, -4 },
              { 8269, 10, -4 },
              { 14563, 10, -4 },
              { 12017, 10, -4 },
              { 28423, 10, -4 },
              { 27587, 10, -4 },
              { 24465, 10, -4 },
              { 38063, 10, -4 },
              { 41483, 10, -4 },
              { 9006, 10, -4 },
              { -26201, 10, -4 },
              { -42198, 10, -4 },
              { 47393, 10, -4 },
              { 31191, 10, -4 },
              { -41589, 10, -4 },
              { -42797, 10, -4 },
              { -989, 10, -3 },
              { -34242, 10, -4 },
              { -139, 10, -3 },
              { -34396, 10, -4 },
              { -14597, 10, -4 },
              { 8846, 10, -4 },
              { -31565, 10, -4 },
              { -21839, 10, -4 }
            },
            z {
              { 7935, 10, -4 },
              { -129, 10, -2 },
              { 271, 10, -3 },
              { 1739, 10, -4 },
              { 2309, 10, -4 },
              { -14729, 10, -4 },
              { -494, 10, -3 },
              { -11613, 10, -4 },
              { -1185, 10, -4 },
              { 2479, 10, -4 },
              { -6002, 10, -4 },
              { -23817, 10, -4 },
              { 4909, 10, -4 },
              { -3645, 10, -4 },
              { 12239, 10, -4 },
              { 13639, 10, -4 },
              { 10391, 10, -4 },
              { 14669, 10, -4 },
              { 18333, 10, -4 },
              { 432, 10, -3 },
              { -3703, 10, -4 },
              { 1267, 10, -4 },
              { 16479, 10, -4 },
              { 1168, 10, -4 },
              { -1768, 10, -4 },
              { 13442, 10, -4 },
              { -15096, 10, -4 },
              { -2022, 10, -3 },
              { 1713, 10, -4 },
              { -2427, 10, -4 },
              { -1404, 10, -4 },
              { -536, 10, -3 },
              { -932, 10, -4 },
              { -15566, 10, -4 },
              { -13461, 10, -4 },
              { 2873, 10, -4 },
              { -3157, 10, -4 },
              { -28083, 10, -4 },
              { -31622, 10, -4 },
              { -21273, 10, -4 },
              { 2243, 10, -4 },
              { 15222, 10, -4 },
              { 21374, 10, -4 },
              { 17927, 10, -4 },
              { 19417, 10, -4 },
              { 25933, 10, -4 },
              { -3756, 10, -4 },
              { -356, 10, -3 },
              { 23638, 10, -4 },
              { -914, 10, -3 },
              { 18649, 10, -4 },
              { -19843, 10, -4 },
              { -29153, 10, -4 },
              { 4165, 10, -4 },
              { -2775, 10, -4 },
              { -8149, 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 "039616F300000001"
              },
              {
                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 { 1050523, 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 { 45813, 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 {
                  "10439779 11 18336537305197587890",
                  "10673678 19 18343587326726707003",
                  "10764073 3 18338217363808416336",
                  "11331351 85 17396961488822745106",
                  "11370993 70 18053663869960668858",
                  "11966995 178 18268718204411141485",
                  "12128747 34 18413670205864734309",
                  "12422481 6 17751052787312519145",
                  "12633257 1 17242717943512789094",
                  "12925494 130 18334858278265172185",
                  "13165053 137 12575038577781307680",
                  "13617811 41 18050271868315796351",
                  "14251764 38 18261961863654225773",
                  "14950920 106 12396565309383926447",
                  "15001296 14 18408036308647863833",
                  "15082195 135 18267285562066200687",
                  "15210252 30 17604448344283112958",
                  "15351339 4 18341324531438061353",
                  "15968369 153 18051137192177417759",
                  "16067690 210 17131282263854966577",
                  "17093844 170 18335984246675142072",
                  "20715895 44 18339071713558747578",
                  "21223535 225 18342449335906372268",
                  "23559900 14 18273215261737222778",
                  "338550 245 18261397766702248813",
                  "34797466 226 18060421330933844047",
                  "376196 1 18055067924993121722",
                  "508180 173 18266756713767818842",
                  "508706 21 18041003964044709923",
                  "513532 50 18413389848054066006",
                  "550186 83 16949997024297585228",
                  "6371009 1 18117824724121884853",
                  "9543594 6 18335983077837623317",
                  "9981440 41 18261108643074456691"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63738, 10, -2 },
                  { 1404, 10, -2 },
                  { 536, 10, -2 },
                  { 166, 10, -2 },
                  { 1675, 10, -2 },
                  { 61, 10, -2 },
                  { 33, 10, -2 },
                  { 8, 10, 0 },
                  { 159, 10, -2 },
                  { -222, 10, -2 },
                  { -67, 10, -2 },
                  { -219, 10, -2 },
                  { 4, 10, -1 },
                  { 219, 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 { 1398944, 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 { 3451, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              52,
              86,
              165,
              103,
              88,
              7,
              57,
              151,
              80,
              113,
              112,
              22,
              149,
              170,
              166,
              46,
              133,
              142,
              156,
              27,
              8,
              98,
              30,
              131,
              29,
              84,
              162,
              106,
              146,
              108,
              118,
              40,
              154,
              82,
              61,
              129,
              161,
              71,
              62,
              2,
              117,
              23,
              31,
              83,
              91,
              104,
              159,
              111,
              64,
              66,
              14,
              25,
              72,
              59,
              101,
              163,
              99,
              34,
              136,
              164,
              150,
              109,
              37,
              21,
              169,
              96,
              119,
              20,
              114,
              95,
              9,
              48,
              116,
              155,
              33,
              110,
              53,
              41,
              65,
              16,
              105,
              135,
              139,
              36,
              85,
              90,
              94,
              4,
              148,
              100,
              158,
              144,
              10,
              76,
              87,
              141,
              147,
              102,
              70,
              120,
              143,
              51,
              11,
              15,
              3,
              67,
              58,
              153,
              19,
              130,
              127,
              35,
              56,
              93,
              13,
              81,
              137,
              78,
              97,
              49,
              123,
              44,
              43,
              6,
              132,
              74,
              42,
              157,
              45,
              77,
              17,
              115,
              24,
              138,
              38,
              5,
              60,
              18,
              121,
              54,
              168,
              69,
              128,
              125,
              39,
              122,
              55,
              107,
              152,
              89,
              167,
              26,
              124,
              12,
              68,
              28,
              47,
              50,
              32,
              63,
              75,
              140,
              79,
              92,
              145,
              160,
              126,
              73,
              134
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.34",
          "13 -0.15",
          "14 0.62",
          "15 -0.15",
          "16 0.51",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.34",
          "21 0.41",
          "22 -0.15",
          "23 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.16",
          "29 -0.15",
          "3 -0.34",
          "30 -0.15",
          "31 0.17",
          "32 0.16",
          "33 1.16",
          "4 -0.87",
          "41 0.15",
          "42 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.4",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.62",
          "7 -0.62",
          "8 0.14",
          "9 -0.14"
        }
      },
      {
        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 { 7, 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 {
          "9",
          "1 4 donor",
          "1 7 acceptor",
          "3 4 5 21 cation",
          "3 5 6 14 cation",
          "3 8 11 12 hydrophobe",
          "6 17 20 22 23 25 26 rings",
          "6 5 6 14 21 27 28 rings",
          "6 7 24 29 30 31 32 rings",
          "6 9 10 13 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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 3
    }
  }
}