PC-Compounds ::= {
  {
    id {
      id cid 60192305
    },
    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
      },
      element {
        f,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33
      },
      aid2 {
        28,
        20,
        51,
        19,
        21,
        26,
        30,
        11,
        12,
        19,
        13,
        16,
        21,
        15,
        18,
        41,
        19,
        27,
        46,
        11,
        12,
        13,
        14,
        34,
        35,
        36,
        37,
        38,
        39,
        15,
        17,
        16,
        20,
        40,
        18,
        22,
        23,
        42,
        43,
        25,
        24,
        44,
        26,
        45,
        26,
        47,
        48,
        49,
        50,
        28,
        29,
        31,
        32,
        52,
        53,
        54,
        55,
        33,
        56,
        33,
        57,
        58
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 7,
        top 20,
        bottom 15,
        below 40,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -48446, 10, -4 },
              { 58391, 10, -4 },
              { -26859, 10, -4 },
              { 25538, 10, -4 },
              { 13961, 10, -4 },
              { -11195, 10, -4 },
              { 29886, 10, -4 },
              { 3586, 10, -3 },
              { -33015, 10, -4 },
              { 8663, 10, -4 },
              { -4935, 10, -4 },
              { 908, 10, -4 },
              { 17099, 10, -4 },
              { 17121, 10, -4 },
              { 30825, 10, -4 },
              { 39046, 10, -4 },
              { 1348, 10, -3 },
              { 25526, 10, -4 },
              { -24093, 10, -4 },
              { 46923, 10, -4 },
              { 32906, 10, -4 },
              { 1402, 10, -4 },
              { 2601, 10, -3 },
              { 176, 10, -3 },
              { 46011, 10, -4 },
              { 1389, 10, -3 },
              { -46889, 10, -4 },
              { -54329, 10, -4 },
              { -5312, 10, -3 },
              { 267, 10, -2 },
              { -68001, 10, -4 },
              { -66793, 10, -4 },
              { -74233, 10, -4 },
              { -6835, 10, -4 },
              { -7723, 10, -4 },
              { 929, 10, -4 },
              { 2889, 10, -4 },
              { 11743, 10, -4 },
              { 1942, 10, -3 },
              { 46041, 10, -4 },
              { 45683, 10, -4 },
              { 41023, 10, -4 },
              { 50344, 10, -4 },
              { -8212, 10, -4 },
              { 35756, 10, -4 },
              { -29273, 10, -4 },
              { -7598, 10, -4 },
              { 4754, 10, -3 },
              { 5434, 10, -3 },
              { 45813, 10, -4 },
              { 63287, 10, -4 },
              { -48072, 10, -4 },
              { 24884, 10, -4 },
              { 32206, 10, -4 },
              { 32509, 10, -4 },
              { -73792, 10, -4 },
              { -71659, 10, -4 },
              { -84879, 10, -4 }
            },
            y {
              { -254, 10, -4 },
              { -5708, 10, -4 },
              { -12231, 10, -4 },
              { -46189, 10, -4 },
              { 55336, 10, -4 },
              { -12428, 10, -4 },
              { -24816, 10, -4 },
              { 11941, 10, -4 },
              { -7158, 10, -4 },
              { -12734, 10, -4 },
              { -11401, 10, -4 },
              { -16053, 10, -4 },
              { -24287, 10, -4 },
              { 313, 10, -4 },
              { -701, 10, -4 },
              { -13125, 10, -4 },
              { 139, 10, -2 },
              { 2103, 10, -3 },
              { -107, 10, -2 },
              { -13915, 10, -4 },
              { -36321, 10, -4 },
              { 21096, 10, -4 },
              { 34932, 10, -4 },
              { 34996, 10, -4 },
              { -36349, 10, -4 },
              { 41796, 10, -4 },
              { -4623, 10, -4 },
              { -1183, 10, -4 },
              { -5556, 10, -4 },
              { 61722, 10, -4 },
              { 1325, 10, -4 },
              { -3048, 10, -4 },
              { 393, 10, -4 },
              { -1989, 10, -4 },
              { -1972, 10, -3 },
              { -26548, 10, -4 },
              { -9673, 10, -4 },
              { -33812, 10, -4 },
              { -22644, 10, -4 },
              { -12965, 10, -4 },
              { 14303, 10, -4 },
              { -10623, 10, -4 },
              { -24153, 10, -4 },
              { 16073, 10, -4 },
              { 39633, 10, -4 },
              { -6281, 10, -4 },
              { 40472, 10, -4 },
              { -46158, 10, -4 },
              { -345, 10, -2 },
              { -28835, 10, -4 },
              { -6395, 10, -4 },
              { -8154, 10, -4 },
              { 72447, 10, -4 },
              { 60504, 10, -4 },
              { 58444, 10, -4 },
              { 4004, 10, -4 },
              { -377, 10, -3 },
              { 2347, 10, -4 }
            },
            z {
              { -24615, 10, -4 },
              { -14428, 10, -4 },
              { 19534, 10, -4 },
              { 701, 10, -3 },
              { 4779, 10, -4 },
              { 3017, 10, -4 },
              { -1123, 10, -4 },
              { -41, 10, -3 },
              { -246, 10, -3 },
              { -282, 10, -3 },
              { -1003, 10, -3 },
              { 10163, 10, -4 },
              { -852, 10, -3 },
              { -1742, 10, -4 },
              { -1703, 10, -4 },
              { -2536, 10, -4 },
              { -102, 10, -4 },
              { 61, 10, -3 },
              { 7639, 10, -4 },
              { -15605, 10, -4 },
              { 6246, 10, -4 },
              { 1007, 10, -4 },
              { 2214, 10, -4 },
              { 2623, 10, -4 },
              { 13718, 10, -4 },
              { 3193, 10, -4 },
              { -1317, 10, -4 },
              { -12602, 10, -4 },
              { 11127, 10, -4 },
              { 529, 10, -3 },
              { -11444, 10, -4 },
              { 12286, 10, -4 },
              { 1001, 10, -4 },
              { -15243, 10, -4 },
              { -16585, 10, -4 },
              { 13262, 10, -4 },
              { 18825, 10, -4 },
              { -7797, 10, -4 },
              { -19111, 10, -4 },
              { 5881, 10, -4 },
              { -62, 10, -4 },
              { -2423, 10, -3 },
              { -17464, 10, -4 },
              { 653, 10, -4 },
              { 266, 10, -3 },
              { -11867, 10, -4 },
              { 3448, 10, -4 },
              { 18326, 10, -4 },
              { 6888, 10, -4 },
              { 21655, 10, -4 },
              { -228, 10, -2 },
              { 2032, 10, -3 },
              { 6543, 10, -4 },
              { -4101, 10, -4 },
              { 13978, 10, -4 },
              { -20232, 10, -4 },
              { 21971, 10, -4 },
              { 1903, 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 "0396763100000001"
              },
              {
                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 { 940899, 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 { 66158, 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 {
                  "10411042 1 18267021644293245090",
                  "10675989 125 18198345245921481896",
                  "10937287 8 17836081552051878265",
                  "11331351 85 17559967523539513201",
                  "11456790 92 18115032875526713057",
                  "11720765 8 18338226090169508361",
                  "12107698 1 18341894044517916685",
                  "12166972 35 18060423504060085017",
                  "12293681 4 17762325925550154525",
                  "12788726 201 18191876617594378626",
                  "13134695 92 18410293583980173591",
                  "13140716 1 18049723220091618584",
                  "13540713 5 17683540433686335270",
                  "13583140 156 18263374718932775963",
                  "13590594 115 18268146470626874009",
                  "13726171 33 15502649348429553399",
                  "13782708 43 17821732719984720475",
                  "14068700 675 17917434185394056880",
                  "14415360 78 18120931974073612228",
                  "15081414 286 18341335560539595172",
                  "15183329 4 18272652312533147695",
                  "15198563 99 18125748720130752300",
                  "15326921 28 16975606041620526256",
                  "15351339 4 17969779679282088243",
                  "15419008 47 18040721333959414589",
                  "15439362 3 18053387892627291700",
                  "15483637 11 18194403282399028933",
                  "15629462 23 17547269126501207847",
                  "19301679 30 17978223860118320610",
                  "19302320 297 18126588747246436265",
                  "19311894 1 17834673791122447713",
                  "21033648 29 17604138312306298933",
                  "2132832 1 18059017185754337097",
                  "21344244 78 18191572078722644146",
                  "21792961 116 18115036208237185542",
                  "22033318 11 17841742650535818969",
                  "22122407 14 18341346518135389081",
                  "221357 26 18408602531371178237",
                  "23559900 14 18410857693938898251",
                  "24771293 8 18059283345178200698",
                  "3534868 343 18119540847072666070",
                  "4015057 19 18335698322070608883",
                  "44317340 157 18409725202053470839",
                  "58902169 19 17989199349006149461",
                  "6086070 43 18410296934013018571",
                  "7399639 24 17685788217156927595"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 62845, 10, -2 },
                  { 1427, 10, -2 },
                  { 648, 10, -2 },
                  { 135, 10, -2 },
                  { 3038, 10, -2 },
                  { 1003, 10, -2 },
                  { 26, 10, -2 },
                  { -584, 10, -2 },
                  { 218, 10, -2 },
                  { -1276, 10, -2 },
                  { -236, 10, -2 },
                  { 95, 10, -2 },
                  { -71, 10, -2 },
                  { 28, 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 { 137973, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3422, 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,
              20,
              16,
              12,
              32,
              24,
              31,
              39,
              42,
              33,
              26,
              29,
              14,
              34,
              11,
              27,
              23,
              25,
              18,
              37,
              21,
              40,
              13,
              41,
              10,
              8,
              3,
              9,
              30,
              28,
              17,
              19,
              35,
              22,
              15,
              38,
              36,
              7,
              6,
              5,
              4,
              2
            }
          }
        }
      }
    },
    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 -0.19",
          "10 0.16",
          "11 0.22",
          "12 0.22",
          "13 0.3",
          "14 -0.16",
          "15 -0.33",
          "16 0.48",
          "18 -0.15",
          "19 0.69",
          "2 -0.68",
          "20 0.28",
          "21 0.57",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.06",
          "26 0.08",
          "27 0.12",
          "28 0.19",
          "29 -0.15",
          "3 -0.57",
          "30 0.28",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "4 -0.57",
          "41 0.27",
          "44 0.15",
          "45 0.15",
          "46 0.37",
          "47 0.15",
          "5 -0.36",
          "51 0.4",
          "52 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.51",
          "7 -0.66",
          "8 0.03",
          "9 -0.55"
        }
      },
      {
        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 { 72, 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 {
          "13",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "4 6 10 11 12 rings",
          "5 8 14 15 17 18 rings",
          "6 17 18 22 23 24 26 rings",
          "6 27 28 29 31 32 33 rings",
          "6 7 10 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}