PC-Compounds ::= {
  {
    id {
      id cid 69951209
    },
    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,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      element {
        f,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        23,
        23,
        24,
        24,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        35,
        35,
        35,
        36,
        36,
        36
      },
      aid2 {
        25,
        21,
        33,
        35,
        34,
        36,
        13,
        14,
        17,
        15,
        20,
        22,
        22,
        28,
        22,
        29,
        29,
        63,
        64,
        11,
        12,
        15,
        16,
        13,
        37,
        38,
        14,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        18,
        19,
        21,
        47,
        48,
        23,
        49,
        24,
        50,
        51,
        52,
        53,
        26,
        25,
        54,
        25,
        55,
        27,
        56,
        57,
        58,
        59,
        60,
        30,
        31,
        30,
        32,
        33,
        61,
        34,
        62,
        34,
        65,
        66,
        67,
        68,
        69,
        70
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { 17386, 10, -4 },
              { -69752, 10, -4 },
              { 57061, 10, -4 },
              { 62128, 10, -4 },
              { -46686, 10, -4 },
              { -4286, 10, -4 },
              { 1591, 10, -3 },
              { 8896, 10, -4 },
              { 22246, 10, -4 },
              { -18773, 10, -4 },
              { -26746, 10, -4 },
              { -29509, 10, -4 },
              { -3727, 10, -3 },
              { -39726, 10, -4 },
              { -10409, 10, -4 },
              { -8934, 10, -4 },
              { -56755, 10, -4 },
              { -113, 10, -3 },
              { -7844, 10, -4 },
              { -10508, 10, -4 },
              { -66893, 10, -4 },
              { 7406, 10, -4 },
              { 7763, 10, -4 },
              { 1049, 10, -4 },
              { 8852, 10, -4 },
              { -73332, 10, -4 },
              { -83142, 10, -4 },
              { 27125, 10, -4 },
              { 20226, 10, -4 },
              { 2981, 10, -3 },
              { 36488, 10, -4 },
              { 4157, 10, -3 },
              { 48207, 10, -4 },
              { 50754, 10, -4 },
              { 55282, 10, -4 },
              { 73533, 10, -4 },
              { -3211, 10, -3 },
              { -2034, 10, -3 },
              { -24862, 10, -4 },
              { -34933, 10, -4 },
              { -42666, 10, -4 },
              { -32916, 10, -4 },
              { -34816, 10, -4 },
              { -46982, 10, -4 },
              { -304, 10, -3 },
              { -17039, 10, -4 },
              { -62487, 10, -4 },
              { -52253, 10, -4 },
              { -184, 10, -3 },
              { -12998, 10, -4 },
              { -3296, 10, -4 },
              { -13874, 10, -4 },
              { -19157, 10, -4 },
              { 13837, 10, -4 },
              { 2034, 10, -4 },
              { -78508, 10, -4 },
              { -6538, 10, -3 },
              { -78183, 10, -4 },
              { -91286, 10, -4 },
              { -87509, 10, -4 },
              { 3467, 10, -3 },
              { 43773, 10, -4 },
              { 31652, 10, -4 },
              { 14791, 10, -4 },
              { 63093, 10, -4 },
              { 56206, 10, -4 },
              { 45524, 10, -4 },
              { 81791, 10, -4 },
              { 76485, 10, -4 },
              { 71449, 10, -4 }
            },
            y {
              { 34424, 10, -4 },
              { -8641, 10, -4 },
              { 14869, 10, -4 },
              { -505, 10, -4 },
              { 5024, 10, -4 },
              { -19478, 10, -4 },
              { -8105, 10, -4 },
              { -25582, 10, -4 },
              { -31671, 10, -4 },
              { -41, 10, -4 },
              { -9692, 10, -4 },
              { 7772, 10, -4 },
              { -25, 10, -2 },
              { 14757, 10, -4 },
              { -8628, 10, -4 },
              { 9335, 10, -4 },
              { 11665, 10, -4 },
              { 1831, 10, -3 },
              { 8837, 10, -4 },
              { -32748, 10, -4 },
              { 1437, 10, -4 },
              { -17642, 10, -4 },
              { 26785, 10, -4 },
              { 1731, 10, -3 },
              { 26284, 10, -4 },
              { 4486, 10, -4 },
              { -6237, 10, -4 },
              { -631, 10, -3 },
              { -23523, 10, -4 },
              { -14011, 10, -4 },
              { 3315, 10, -4 },
              { -12046, 10, -4 },
              { 5329, 10, -4 },
              { -2358, 10, -4 },
              { 27999, 10, -4 },
              { -8219, 10, -4 },
              { -17066, 10, -4 },
              { -15357, 10, -4 },
              { 15232, 10, -4 },
              { 888, 10, -4 },
              { -10258, 10, -4 },
              { 4105, 10, -4 },
              { 22488, 10, -4 },
              { 19843, 10, -4 },
              { -2926, 10, -4 },
              { -12775, 10, -4 },
              { 18991, 10, -4 },
              { 16905, 10, -4 },
              { 18998, 10, -4 },
              { 1648, 10, -4 },
              { -40074, 10, -4 },
              { -36027, 10, -4 },
              { -32956, 10, -4 },
              { 3378, 10, -3 },
              { 16811, 10, -4 },
              { 14101, 10, -4 },
              { 5389, 10, -4 },
              { -15955, 10, -4 },
              { -7314, 10, -4 },
              { -3673, 10, -4 },
              { 9417, 10, -4 },
              { -1784, 10, -3 },
              { -34744, 10, -4 },
              { -38208, 10, -4 },
              { 3444, 10, -3 },
              { 27924, 10, -4 },
              { 32015, 10, -4 },
              { -5572, 10, -4 },
              { -5985, 10, -4 },
              { -18911, 10, -4 }
            },
            z {
              { 12881, 10, -4 },
              { 2028, 10, -4 },
              { -6499, 10, -4 },
              { 16079, 10, -4 },
              { -4574, 10, -4 },
              { -16584, 10, -4 },
              { -13316, 10, -4 },
              { 1718, 10, -4 },
              { 20113, 10, -4 },
              { -14, 10, -1 },
              { -4755, 10, -4 },
              { -22108, 10, -4 },
              { 3796, 10, -4 },
              { -13066, 10, -4 },
              { -23753, 10, -4 },
              { -6684, 10, -4 },
              { 3693, 10, -4 },
              { -13973, 10, -4 },
              { 7214, 10, -4 },
              { -17188, 10, -4 },
              { 848, 10, -3 },
              { -9007, 10, -4 },
              { -7366, 10, -4 },
              { 13822, 10, -4 },
              { 6532, 10, -4 },
              { 21916, 10, -4 },
              { 26299, 10, -4 },
              { -6122, 10, -4 },
              { 8694, 10, -4 },
              { 5312, 10, -4 },
              { -9821, 10, -4 },
              { 12758, 10, -4 },
              { -2469, 10, -4 },
              { 8834, 10, -4 },
              { -1221, 10, -4 },
              { 12338, 10, -4 },
              { -10893, 10, -4 },
              { 2087, 10, -4 },
              { -28663, 10, -4 },
              { -28743, 10, -4 },
              { 9373, 10, -4 },
              { 11321, 10, -4 },
              { -7019, 10, -4 },
              { -19533, 10, -4 },
              { -29527, 10, -4 },
              { -31469, 10, -4 },
              { -2122, 10, -4 },
              { 12201, 10, -4 },
              { -24788, 10, -4 },
              { 13434, 10, -4 },
              { -2098, 10, -3 },
              { -7297, 10, -4 },
              { -239, 10, -2 },
              { -13033, 10, -4 },
              { 24626, 10, -4 },
              { 21105, 10, -4 },
              { 29391, 10, -4 },
              { 27237, 10, -4 },
              { 19058, 10, -4 },
              { 36, 10, -1 },
              { -18656, 10, -4 },
              { 21682, 10, -4 },
              { 22243, 10, -4 },
              { 22213, 10, -4 },
              { -535, 10, -3 },
              { 9686, 10, -4 },
              { -4136, 10, -4 },
              { 18996, 10, -4 },
              { 2038, 10, -4 },
              { 1342, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "042B5EE900000001"
              },
              {
                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 { 1441371, 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 { 55857, 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 {
                  "10162869 55 18060419119937640477",
                  "10258939 38 17749388135704500617",
                  "10290309 65 18264481780838784423",
                  "10674148 151 17275111626616021692",
                  "10906281 52 17703794764170449012",
                  "1100329 8 18270387412821068740",
                  "12035758 1 18411982460095245393",
                  "12788726 201 17845930723858034864",
                  "13140716 1 18197486522933431836",
                  "13726171 33 17985829470120893216",
                  "13782708 43 16733261227515596835",
                  "14020679 6 18335703883826196171",
                  "14114211 68 18187945992748093004",
                  "14394314 77 18269547411966676216",
                  "14790565 3 18272088275325642636",
                  "14840074 17 18272932717408899701",
                  "14849402 71 18129388249441882449",
                  "14955137 171 18060146431329913583",
                  "15219462 58 15504586790765229181",
                  "15297060 5 17774994696584923986",
                  "1601671 61 18059850640989737495",
                  "16114785 44 14353458714494049558",
                  "17349148 13 10809624758050525836",
                  "19319366 153 18334284362759500002",
                  "20691752 17 18046314656883801180",
                  "20715895 44 17470983914370594364",
                  "21033648 29 15769479998168154487",
                  "21521721 280 18336833094905014208",
                  "22223350 30 18194662973459298882",
                  "24771293 8 17417519311213972416",
                  "3178227 256 18410863178585637953",
                  "350125 39 18270675506500658183",
                  "3680242 22 18340758296071781232",
                  "392239 28 18335414664917656578",
                  "4340502 62 18040720259516119355",
                  "70251023 43 18053960450037308966",
                  "9689198 14 15698005137203809235"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69108, 10, -2 },
                  { 1696, 10, -2 },
                  { 317, 10, -2 },
                  { 217, 10, -2 },
                  { 1644, 10, -2 },
                  { 2, 10, -2 },
                  { -8, 10, -2 },
                  { 9, 10, -1 },
                  { -1298, 10, -2 },
                  { -278, 10, -2 },
                  { -6, 10, -2 },
                  { 219, 10, -2 },
                  { -57, 10, -2 },
                  { -52, 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 { 1481923, 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 { 3846, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              31,
              45,
              51,
              92,
              84,
              95,
              20,
              54,
              56,
              77,
              74,
              96,
              94,
              24,
              81,
              43,
              88,
              21,
              60,
              80,
              46,
              37,
              82,
              10,
              40,
              71,
              36,
              52,
              29,
              90,
              85,
              93,
              89,
              78,
              73,
              55,
              50,
              57,
              75,
              83,
              63,
              22,
              97,
              39,
              41,
              70,
              58,
              34,
              28,
              35,
              23,
              30,
              62,
              76,
              38,
              79,
              19,
              33,
              87,
              32,
              11,
              9,
              7,
              72,
              53,
              25,
              27,
              86,
              59,
              15,
              66,
              42,
              61,
              69,
              26,
              18,
              4,
              2,
              48,
              47,
              68,
              49,
              13,
              17,
              5,
              8,
              12,
              64,
              3,
              67,
              44,
              14,
              91,
              16,
              65,
              6
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 -0.19",
          "10 0.14",
          "13 0.27",
          "14 0.27",
          "15 0.37",
          "16 -0.14",
          "17 0.33",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.37",
          "21 0.45",
          "22 0.72",
          "23 -0.15",
          "24 -0.15",
          "25 0.19",
          "26 0.06",
          "28 0.31",
          "29 0.41",
          "3 -0.36",
          "31 -0.15",
          "32 -0.15",
          "33 0.08",
          "34 0.08",
          "35 0.28",
          "36 0.28",
          "4 -0.36",
          "49 0.15",
          "5 -0.81",
          "50 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.84",
          "61 0.15",
          "62 0.15",
          "63 0.4",
          "64 0.4",
          "7 -0.62",
          "8 -0.62",
          "9 -0.9"
        }
      },
      {
        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 {
          "11",
          "1 2 acceptor",
          "1 27 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 9 donor",
          "4 6 7 8 22 cation",
          "6 16 18 19 23 24 25 rings",
          "6 28 30 31 32 33 34 rings",
          "6 5 10 11 12 13 14 rings",
          "6 7 8 22 28 29 30 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 9
    }
  }
}