PC-Compounds ::= {
  {
    id {
      id cid 60167902
    },
    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
      },
      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,
        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,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        26,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        31
      },
      aid2 {
        25,
        25,
        25,
        8,
        10,
        34,
        10,
        14,
        14,
        21,
        29,
        31,
        9,
        32,
        33,
        15,
        16,
        12,
        14,
        17,
        22,
        21,
        23,
        18,
        19,
        20,
        18,
        35,
        19,
        36,
        24,
        25,
        37,
        38,
        28,
        29,
        39,
        26,
        40,
        41,
        42,
        43,
        27,
        44,
        27,
        45,
        46,
        30,
        47,
        48,
        31,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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,
          49,
          50
        },
        conformers {
          {
            x {
              { 4149, 10, -4 },
              { 19105, 10, -4 },
              { 7855, 10, -4 },
              { 10169, 10, -4 },
              { 20951, 10, -4 },
              { 37558, 10, -4 },
              { -66863, 10, -4 },
              { 2145, 10, -4 },
              { -9815, 10, -4 },
              { 19387, 10, -4 },
              { 32007, 10, -4 },
              { 26444, 10, -4 },
              { -32187, 10, -4 },
              { 30066, 10, -4 },
              { -19021, 10, -4 },
              { -11794, 10, -4 },
              { 24463, 10, -4 },
              { -30208, 10, -4 },
              { -2298, 10, -3 },
              { -43794, 10, -4 },
              { 35485, 10, -4 },
              { 41608, 10, -4 },
              { 24682, 10, -4 },
              { 26521, 10, -4 },
              { 14094, 10, -4 },
              { 43667, 10, -4 },
              { 36124, 10, -4 },
              { -43379, 10, -4 },
              { -55669, 10, -4 },
              { -54692, 10, -4 },
              { -6608, 10, -3 },
              { 8186, 10, -4 },
              { -1336, 10, -4 },
              { 10279, 10, -4 },
              { -17603, 10, -4 },
              { -4722, 10, -4 },
              { -36979, 10, -4 },
              { -24257, 10, -4 },
              { 41557, 10, -4 },
              { 47576, 10, -4 },
              { 2768, 10, -3 },
              { 14269, 10, -4 },
              { 30823, 10, -4 },
              { 20777, 10, -4 },
              { 51142, 10, -4 },
              { 37729, 10, -4 },
              { -34388, 10, -4 },
              { -56988, 10, -4 },
              { -54585, 10, -4 },
              { -75163, 10, -4 }
            },
            y {
              { -10243, 10, -4 },
              { -13708, 10, -4 },
              { -30434, 10, -4 },
              { 31479, 10, -4 },
              { 10712, 10, -4 },
              { 6887, 10, -4 },
              { -2344, 10, -4 },
              { 27464, 10, -4 },
              { 19713, 10, -4 },
              { 23205, 10, -4 },
              { -10192, 10, -4 },
              { 2819, 10, -3 },
              { 5212, 10, -4 },
              { 3203, 10, -4 },
              { 25462, 10, -4 },
              { 6713, 10, -4 },
              { -20834, 10, -4 },
              { 18211, 10, -4 },
              { -536, 10, -4 },
              { -231, 10, -3 },
              { 19496, 10, -4 },
              { -12435, 10, -4 },
              { 41954, 10, -4 },
              { -3372, 10, -3 },
              { -18817, 10, -4 },
              { -25322, 10, -4 },
              { -35964, 10, -4 },
              { -16172, 10, -4 },
              { 4073, 10, -4 },
              { -23128, 10, -4 },
              { -15814, 10, -4 },
              { 21975, 10, -4 },
              { 36464, 10, -4 },
              { 41373, 10, -4 },
              { 35577, 10, -4 },
              { 2122, 10, -4 },
              { 22984, 10, -4 },
              { -10526, 10, -4 },
              { 22394, 10, -4 },
              { -4254, 10, -4 },
              { 49392, 10, -4 },
              { 43694, 10, -4 },
              { 43635, 10, -4 },
              { -42175, 10, -4 },
              { -2707, 10, -3 },
              { -45996, 10, -4 },
              { -21914, 10, -4 },
              { 1482, 10, -3 },
              { -33928, 10, -4 },
              { -20765, 10, -4 }
            },
            z {
              { 8336, 10, -4 },
              { 23654, 10, -4 },
              { 15502, 10, -4 },
              { -6369, 10, -4 },
              { -5049, 10, -4 },
              { 11989, 10, -4 },
              { 6366, 10, -4 },
              { -17722, 10, -4 },
              { -13335, 10, -4 },
              { -196, 10, -4 },
              { -3482, 10, -4 },
              { 10564, 10, -4 },
              { -5123, 10, -4 },
              { 1422, 10, -4 },
              { -4574, 10, -4 },
              { -17991, 10, -4 },
              { 1456, 10, -4 },
              { -469, 10, -4 },
              { -13886, 10, -4 },
              { -867, 10, -4 },
              { 16319, 10, -4 },
              { -13349, 10, -4 },
              { 15888, 10, -4 },
              { -3472, 10, -4 },
              { 12038, 10, -4 },
              { -18275, 10, -4 },
              { -13337, 10, -4 },
              { 144, 10, -4 },
              { 2329, 10, -4 },
              { 4261, 10, -4 },
              { 7229, 10, -4 },
              { -25053, 10, -4 },
              { -22946, 10, -4 },
              { -4188, 10, -4 },
              { -858, 10, -4 },
              { -24849, 10, -4 },
              { 6562, 10, -4 },
              { -17965, 10, -4 },
              { 24836, 10, -4 },
              { -17316, 10, -4 },
              { 8433, 10, -4 },
              { 18797, 10, -4 },
              { 24806, 10, -4 },
              { 21, 10, -3 },
              { -25958, 10, -4 },
              { -17176, 10, -4 },
              { -191, 10, -3 },
              { 1563, 10, -4 },
              { 5184, 10, -4 },
              { 10501, 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 "039616DE00000002"
              },
              {
                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 { 1005323, 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 { 40739, 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 {
                  "10169797 241 18187938325240147722",
                  "10316853 100 17895481439914613019",
                  "10864689 126 18187081707710582851",
                  "10928967 22 17970351416928721995",
                  "114674 6 18335135410138292706",
                  "11513181 2 17834127707152268046",
                  "117089 54 17982747276503041535",
                  "12035758 1 18196910332598378152",
                  "12156800 1 16251732171899879216",
                  "12778500 126 17703803496118218313",
                  "13150687 139 17460901715636614948",
                  "13402501 40 18187644738587244666",
                  "13533116 47 18341900718728458509",
                  "1361 2 18336828710218327531",
                  "13692114 37 17835800077412680460",
                  "13989917 61 18120384400414924651",
                  "14251740 57 18410862096459575143",
                  "14363568 33 18272649031019566460",
                  "14681488 357 18410016511608789183",
                  "14863182 85 18191306185459956772",
                  "15064986 96 17274264915924493108",
                  "17909252 39 18341902835773068362",
                  "1979834 28 18266177412625767209",
                  "20028762 73 17978788240199970503",
                  "20775438 99 18266450100174139703",
                  "20775530 9 18338794498962552655",
                  "21133410 38 17914333739352041615",
                  "21197605 99 17976259359182438371",
                  "21304303 94 17896622736994063676",
                  "23559900 14 18334859403330209253",
                  "2818148 4 17975136435423635426",
                  "3117164 225 18270690749482535825",
                  "3737641 26 18412263908769448021",
                  "3886686 26 18054521197115391841",
                  "394071 54 18409727404949499179",
                  "5776283 40 18195544786216808092",
                  "6287921 2 18341607174186647622",
                  "6823239 73 18338513023975376730",
                  "86090 222 18041285447606470939"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59622, 10, -2 },
                  { 1226, 10, -2 },
                  { 492, 10, -2 },
                  { 175, 10, -2 },
                  { 2151, 10, -2 },
                  { 82, 10, -2 },
                  { -6, 10, -2 },
                  { -764, 10, -2 },
                  { -192, 10, -2 },
                  { -564, 10, -2 },
                  { -33, 10, -2 },
                  { -138, 10, -2 },
                  { 14, 10, -2 },
                  { 301, 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 { 1321274, 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 { 3186, 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 {
              2,
              66,
              113,
              76,
              82,
              102,
              128,
              29,
              96,
              83,
              115,
              87,
              78,
              89,
              118,
              90,
              19,
              21,
              22,
              61,
              62,
              103,
              80,
              56,
              40,
              12,
              123,
              81,
              38,
              130,
              94,
              85,
              35,
              9,
              104,
              95,
              77,
              27,
              110,
              64,
              20,
              97,
              68,
              119,
              23,
              91,
              43,
              36,
              47,
              84,
              86,
              126,
              93,
              99,
              125,
              73,
              137,
              65,
              70,
              17,
              117,
              54,
              48,
              136,
              8,
              55,
              28,
              71,
              133,
              122,
              67,
              105,
              18,
              101,
              50,
              25,
              15,
              59,
              121,
              135,
              49,
              134,
              60,
              3,
              34,
              5,
              100,
              75,
              120,
              14,
              32,
              26,
              42,
              7,
              11,
              127,
              51,
              58,
              112,
              39,
              114,
              6,
              74,
              24,
              92,
              129,
              107,
              52,
              45,
              10,
              63,
              37,
              53,
              79,
              116,
              72,
              106,
              1,
              69,
              108,
              33,
              16,
              131,
              88,
              124,
              132,
              4,
              109,
              41,
              98,
              13,
              44,
              111,
              46,
              31,
              57,
              30
            }
          }
        }
      }
    },
    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",
          "10 0.41",
          "12 -0.14",
          "14 0.62",
          "15 -0.15",
          "16 -0.15",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.34",
          "21 0.16",
          "22 -0.15",
          "23 0.14",
          "24 -0.15",
          "25 1.16",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.16",
          "3 -0.34",
          "30 -0.15",
          "31 0.16",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.87",
          "40 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "6 -0.62",
          "7 -0.62",
          "8 0.51",
          "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 { 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 4 donor",
          "1 7 acceptor",
          "3 4 5 10 cation",
          "3 5 6 14 cation",
          "6 11 17 22 24 26 27 rings",
          "6 5 6 10 12 14 21 rings",
          "6 7 20 28 29 30 31 rings",
          "6 9 13 15 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}