PC-Compounds ::= {
  {
    id {
      id cid 58632545
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        33,
        33,
        34
      },
      aid2 {
        15,
        41,
        16,
        42,
        17,
        43,
        20,
        21,
        51,
        24,
        52,
        25,
        53,
        23,
        31,
        58,
        32,
        18,
        29,
        30,
        32,
        56,
        57,
        15,
        16,
        18,
        35,
        15,
        17,
        19,
        36,
        37,
        20,
        21,
        22,
        25,
        23,
        38,
        20,
        24,
        27,
        26,
        28,
        27,
        26,
        39,
        40,
        31,
        32,
        33,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        34,
        34,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 15,
        top 18,
        bottom 16,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 15,
        top 19,
        bottom 17,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 14,
        bottom 13,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 2,
        top 13,
        bottom 20,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 14,
        bottom 22,
        below 25,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 11,
        top 13,
        bottom 23,
        below 38,
        parity clockwise,
        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 {
              { 2945, 10, -4 },
              { 2664, 10, -3 },
              { -23246, 10, -4 },
              { 2641, 10, -4 },
              { 1701, 10, -3 },
              { -16219, 10, -4 },
              { -45596, 10, -4 },
              { 32517, 10, -4 },
              { -31995, 10, -4 },
              { 37563, 10, -4 },
              { 40886, 10, -4 },
              { 14876, 10, -4 },
              { 15977, 10, -4 },
              { -9559, 10, -4 },
              { 2432, 10, -4 },
              { 16495, 10, -4 },
              { -23849, 10, -4 },
              { 27811, 10, -4 },
              { -8912, 10, -4 },
              { 3334, 10, -4 },
              { 19619, 10, -4 },
              { -30461, 10, -4 },
              { 28405, 10, -4 },
              { -17257, 10, -4 },
              { -33032, 10, -4 },
              { -27558, 10, -4 },
              { 24552, 10, -4 },
              { -40128, 10, -4 },
              { 41066, 10, -4 },
              { 51429, 10, -4 },
              { -34345, 10, -4 },
              { 26497, 10, -4 },
              { -46709, 10, -4 },
              { -43829, 10, -4 },
              { 16607, 10, -4 },
              { -7672, 10, -4 },
              { 1343, 10, -4 },
              { 26235, 10, -4 },
              { -2906, 10, -3 },
              { -34407, 10, -4 },
              { 3589, 10, -4 },
              { 27515, 10, -4 },
              { -19263, 10, -4 },
              { -42708, 10, -4 },
              { 51254, 10, -4 },
              { 37651, 10, -4 },
              { 3521, 10, -3 },
              { 60998, 10, -4 },
              { 53334, 10, -4 },
              { 49379, 10, -4 },
              { 15654, 10, -4 },
              { -9119, 10, -4 },
              { -51285, 10, -4 },
              { -54122, 10, -4 },
              { -49058, 10, -4 },
              { 5877, 10, -4 },
              { 14901, 10, -4 },
              { -37676, 10, -4 }
            },
            y {
              { 25405, 10, -4 },
              { 6716, 10, -4 },
              { 25671, 10, -4 },
              { 1802, 10, -4 },
              { -20483, 10, -4 },
              { -18263, 10, -4 },
              { 26334, 10, -4 },
              { -4462, 10, -4 },
              { -31207, 10, -4 },
              { -31499, 10, -4 },
              { 14902, 10, -4 },
              { -34605, 10, -4 },
              { 13899, 10, -4 },
              { 15431, 10, -4 },
              { 14157, 10, -4 },
              { 3292, 10, -4 },
              { 17287, 10, -4 },
              { 1209, 10, -3 },
              { 3461, 10, -4 },
              { 2941, 10, -4 },
              { -1073, 10, -3 },
              { 4006, 10, -4 },
              { -2131, 10, -4 },
              { -7054, 10, -4 },
              { 24419, 10, -4 },
              { -7559, 10, -4 },
              { -13424, 10, -4 },
              { 3288, 10, -4 },
              { 28299, 10, -4 },
              { 1357, 10, -3 },
              { -19516, 10, -4 },
              { -273, 10, -2 },
              { -8676, 10, -4 },
              { -2006, 10, -3 },
              { 23825, 10, -4 },
              { 24492, 10, -4 },
              { 5214, 10, -4 },
              { 18636, 10, -4 },
              { 34297, 10, -4 },
              { 18625, 10, -4 },
              { 33437, 10, -4 },
              { -443, 10, -4 },
              { 34134, 10, -4 },
              { 12065, 10, -4 },
              { 30976, 10, -4 },
              { 35975, 10, -4 },
              { 29002, 10, -4 },
              { 17116, 10, -4 },
              { 3129, 10, -4 },
              { 19351, 10, -4 },
              { -16341, 10, -4 },
              { -16889, 10, -4 },
              { 30874, 10, -4 },
              { -9076, 10, -4 },
              { -29305, 10, -4 },
              { -30723, 10, -4 },
              { -44312, 10, -4 },
              { -38242, 10, -4 }
            },
            z {
              { 14908, 10, -4 },
              { -22537, 10, -4 },
              { 14028, 10, -4 },
              { -33169, 10, -4 },
              { -17656, 10, -4 },
              { -20037, 10, -4 },
              { -1566, 10, -4 },
              { 24568, 10, -4 },
              { -5261, 10, -4 },
              { 11886, 10, -4 },
              { 2068, 10, -4 },
              { 8913, 10, -4 },
              { -1769, 10, -4 },
              { -3575, 10, -4 },
              { 6134, 10, -4 },
              { -13095, 10, -4 },
              { 2492, 10, -4 },
              { 7981, 10, -4 },
              { -12615, 10, -4 },
              { -20969, 10, -4 },
              { -8152, 10, -4 },
              { 606, 10, -3 },
              { 13191, 10, -4 },
              { -12085, 10, -4 },
              { -7679, 10, -4 },
              { -1519, 10, -4 },
              { 4116, 10, -4 },
              { 16258, 10, -4 },
              { -3792, 10, -4 },
              { 12114, 10, -4 },
              { 1402, 10, -4 },
              { 8691, 10, -4 },
              { 19047, 10, -4 },
              { 11619, 10, -4 },
              { -6397, 10, -4 },
              { -9535, 10, -4 },
              { 12379, 10, -4 },
              { 16661, 10, -4 },
              { -10261, 10, -4 },
              { -1687, 10, -3 },
              { 9466, 10, -4 },
              { -29051, 10, -4 },
              { 1137, 10, -3 },
              { 22131, 10, -4 },
              { -6862, 10, -4 },
              { 3251, 10, -4 },
              { -12993, 10, -4 },
              { 8084, 10, -4 },
              { 14777, 10, -4 },
              { 21199, 10, -4 },
              { -26329, 10, -4 },
              { -26524, 10, -4 },
              { -8013, 10, -4 },
              { 26974, 10, -4 },
              { 1393, 10, -3 },
              { 6256, 10, -4 },
              { 1187, 10, -3 },
              { -1685, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "037EA96100000004"
              },
              {
                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 { 1201809, 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 { 101702, 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 {
                  "10675989 125 17480298964081210521",
                  "10863032 1 18410570652378454052",
                  "11421498 54 17898602948729741181",
                  "11578080 2 18040989601231552477",
                  "11595378 159 18341337789891047575",
                  "11640471 11 12967129363779482469",
                  "12156800 1 16027338903675161364",
                  "12160290 23 15768055091021929788",
                  "12363563 72 15430029976426314671",
                  "12422481 6 17914872307144907994",
                  "12553582 1 18264785426937115583",
                  "12596599 1 16153720820868739873",
                  "12633257 1 18130233640464816691",
                  "12892183 10 18335424573301557331",
                  "12930653 34 18409161129963682572",
                  "13140716 1 18267027158999071995",
                  "13224815 77 18261111884967376497",
                  "13583140 156 18340476829105217697",
                  "13726171 33 17770819816205612624",
                  "14223421 5 18342748403069068519",
                  "14341114 328 18269280238586625392",
                  "14787075 74 18053386779792308100",
                  "14856354 85 18124318461328557830",
                  "14955137 171 17631185258430134312",
                  "17349148 13 17241052114339842320",
                  "17809404 112 15792273969291357643",
                  "17974551 9 17972049045654334643",
                  "1813 80 16877949321537223239",
                  "18981168 100 14836113399132403550",
                  "20600515 1 17190695297857829918",
                  "20775530 9 17751358369930717155",
                  "21033648 29 15267069172046368587",
                  "21421861 104 18337121123932824811",
                  "23559900 14 18264777558071628812",
                  "3797600 57 18130791217356069928",
                  "392239 28 18267301130641634098",
                  "460360 51 18333730187529142301",
                  "463206 1 17682682075418273307",
                  "469060 322 18193260013190033241",
                  "6287921 2 18334297552461693218",
                  "7097593 13 18410854330609804833"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 63105, 10, -2 },
                  { 893, 10, -2 },
                  { 359, 10, -2 },
                  { 22, 10, -1 },
                  { 116, 10, -2 },
                  { 141, 10, -2 },
                  { -93, 10, -2 },
                  { -37, 10, -2 },
                  { 445, 10, -2 },
                  { -22, 10, -2 },
                  { 71, 10, -2 },
                  { -4, 10, -1 },
                  { 2, 10, -1 },
                  { -33, 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 { 1397961, 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 { 3306, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              10,
              8,
              1,
              6,
              7,
              3,
              9,
              5,
              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 {
          "45",
          "1 -0.68",
          "10 -0.57",
          "11 -0.81",
          "12 -0.8",
          "14 0.14",
          "15 0.28",
          "16 0.48",
          "17 0.42",
          "18 0.33",
          "19 -0.12",
          "2 -0.68",
          "20 0.49",
          "21 -0.06",
          "22 -0.14",
          "23 0.49",
          "24 0.05",
          "25 0.28",
          "26 0.03",
          "27 0.03",
          "28 -0.15",
          "29 0.27",
          "3 -0.68",
          "30 0.27",
          "31 0.08",
          "32 0.62",
          "33 -0.15",
          "34 -0.15",
          "4 -0.57",
          "41 0.4",
          "42 0.4",
          "43 0.4",
          "44 0.15",
          "5 -0.53",
          "51 0.45",
          "52 0.45",
          "53 0.4",
          "54 0.15",
          "55 0.15",
          "56 0.37",
          "57 0.37",
          "58 0.45",
          "6 -0.53",
          "7 -0.68",
          "8 -0.57",
          "9 -0.53"
        }
      },
      {
        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 { 36, 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 {
          "20",
          "1 1 acceptor",
          "1 1 donor",
          "1 10 acceptor",
          "1 11 cation",
          "1 12 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 9 donor",
          "6 13 14 15 16 19 20 rings",
          "6 13 16 18 21 23 27 rings",
          "6 14 17 19 22 24 26 rings",
          "6 22 26 28 31 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      atom-chiral 6,
      atom-chiral-def 5,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 168
    }
  }
}