PC-Compounds ::= {
  {
    id {
      id cid 56962305
    },
    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
      },
      element {
        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,
        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
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26
      },
      aid2 {
        18,
        8,
        8,
        9,
        10,
        13,
        11,
        12,
        14,
        15,
        16,
        18,
        15,
        20,
        25,
        11,
        27,
        28,
        12,
        29,
        30,
        31,
        32,
        33,
        34,
        15,
        35,
        36,
        17,
        37,
        38,
        21,
        22,
        39,
        40,
        41,
        42,
        19,
        20,
        23,
        24,
        43,
        44,
        45,
        46,
        47,
        48,
        25,
        49,
        26,
        50,
        26,
        51
      },
      order {
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -17815, 10, -4 },
              { -62541, 10, -4 },
              { -59941, 10, -4 },
              { 26439, 10, -4 },
              { 50387, 10, -4 },
              { -791, 10, -4 },
              { -4047, 10, -4 },
              { -55658, 10, -4 },
              { 27198, 10, -4 },
              { 39748, 10, -4 },
              { 37079, 10, -4 },
              { 4962, 10, -3 },
              { 1704, 10, -3 },
              { 59796, 10, -4 },
              { 3258, 10, -4 },
              { 8065, 10, -4 },
              { 61195, 10, -4 },
              { -13456, 10, -4 },
              { -21932, 10, -4 },
              { -16856, 10, -4 },
              { 11264, 10, -4 },
              { 184, 10, -3 },
              { -34777, 10, -4 },
              { -2484, 10, -3 },
              { -42617, 10, -4 },
              { -37657, 10, -4 },
              { 30231, 10, -4 },
              { 1743, 10, -3 },
              { 39258, 10, -4 },
              { 4353, 10, -3 },
              { 33272, 10, -4 },
              { 37314, 10, -4 },
              { 59487, 10, -4 },
              { 46602, 10, -4 },
              { 18615, 10, -4 },
              { 17809, 10, -4 },
              { 69675, 10, -4 },
              { 56839, 10, -4 },
              { 17627, 10, -4 },
              { 62852, 10, -4 },
              { 69853, 10, -4 },
              { 52508, 10, -4 },
              { 2719, 10, -4 },
              { 15021, 10, -4 },
              { 19064, 10, -4 },
              { -6995, 10, -4 },
              { -105, 10, -3 },
              { 9084, 10, -4 },
              { -38502, 10, -4 },
              { -211, 10, -2 },
              { -4348, 10, -3 }
            },
            y {
              { -22925, 10, -4 },
              { 20685, 10, -4 },
              { 2201, 10, -4 },
              { -2278, 10, -4 },
              { 10797, 10, -4 },
              { -14982, 10, -4 },
              { 5072, 10, -4 },
              { 10783, 10, -4 },
              { 12336, 10, -4 },
              { -7917, 10, -4 },
              { 16436, 10, -4 },
              { -3818, 10, -4 },
              { -617, 10, -3 },
              { 14698, 10, -4 },
              { -5073, 10, -4 },
              { -26117, 10, -4 },
              { 29806, 10, -4 },
              { -1463, 10, -3 },
              { -3128, 10, -4 },
              { 6242, 10, -4 },
              { -26019, 10, -4 },
              { -39367, 10, -4 },
              { -1676, 10, -4 },
              { 17151, 10, -4 },
              { 9241, 10, -4 },
              { 1865, 10, -3 },
              { 16893, 10, -4 },
              { 16532, 10, -4 },
              { -18868, 10, -4 },
              { -4643, 10, -4 },
              { 13243, 10, -4 },
              { 27383, 10, -4 },
              { -7863, 10, -4 },
              { -8348, 10, -4 },
              { -16304, 10, -4 },
              { 408, 10, -4 },
              { 10531, 10, -4 },
              { 10763, 10, -4 },
              { -25668, 10, -4 },
              { 34241, 10, -4 },
              { 32359, 10, -4 },
              { 34583, 10, -4 },
              { -28509, 10, -4 },
              { -16217, 10, -4 },
              { -33396, 10, -4 },
              { -42124, 10, -4 },
              { -39114, 10, -4 },
              { -47498, 10, -4 },
              { -91, 10, -2 },
              { 24572, 10, -4 },
              { 27285, 10, -4 }
            },
            z {
              { -11587, 10, -4 },
              { -3444, 10, -4 },
              { -14998, 10, -4 },
              { 6883, 10, -4 },
              { -2676, 10, -4 },
              { 2379, 10, -4 },
              { 14739, 10, -4 },
              { -6907, 10, -4 },
              { 572, 10, -3 },
              { 945, 10, -3 },
              { -5252, 10, -4 },
              { -1533, 10, -4 },
              { 17379, 10, -4 },
              { -13157, 10, -4 },
              { 11303, 10, -4 },
              { -991, 10, -4 },
              { -13931, 10, -4 },
              { -3654, 10, -4 },
              { 15, 10, -3 },
              { 9188, 10, -4 },
              { -15882, 10, -4 },
              { 3232, 10, -4 },
              { -521, 10, -3 },
              { 12811, 10, -4 },
              { -1506, 10, -4 },
              { 7493, 10, -4 },
              { 15247, 10, -4 },
              { 3067, 10, -4 },
              { 967, 10, -3 },
              { 19231, 10, -4 },
              { -1505, 10, -3 },
              { -5196, 10, -4 },
              { 1028, 10, -4 },
              { -11075, 10, -4 },
              { 21223, 10, -4 },
              { 26137, 10, -4 },
              { -10836, 10, -4 },
              { -22964, 10, -4 },
              { 4112, 10, -4 },
              { -4053, 10, -4 },
              { -20146, 10, -4 },
              { -18564, 10, -4 },
              { -22229, 10, -4 },
              { -1902, 10, -3 },
              { -18096, 10, -4 },
              { -2584, 10, -4 },
              { 13799, 10, -4 },
              { 1984, 10, -4 },
              { -12223, 10, -4 },
              { 19826, 10, -4 },
              { 10607, 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 "03652D0100000001"
              },
              {
                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 { 719444, 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 { 50858, 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 {
                  "10319926 262 12180382644914547096",
                  "10674148 151 15985113985271504049",
                  "10906281 52 18338806611408897417",
                  "12236239 1 18333446543087655465",
                  "12788726 201 17901943368403873410",
                  "12895836 83 18337109076692139788",
                  "12895837 130 17898582135883091196",
                  "12954195 1 16917074326315522337",
                  "13257819 101 17603574215053239013",
                  "13257819 37 18342463685186685014",
                  "13540713 5 17628637454044119699",
                  "13583140 156 17676773097923853435",
                  "13782708 43 13470392393054415877",
                  "14767858 380 18272356595412858567",
                  "14840074 17 18113621187678816997",
                  "15163728 17 18339096929343163342",
                  "15183329 4 18342465811949526100",
                  "15475509 35 10807061899678856973",
                  "15961568 22 17968376745669707773",
                  "16752209 62 18130218380557114882",
                  "17492 54 18411699902338883793",
                  "19784866 240 13039194722802140928",
                  "21033648 144 17894908546673778453",
                  "21033650 10 16701476584166325552",
                  "21344244 181 15626220251460103671",
                  "21637258 2 12607403273632404684",
                  "21756936 100 17677335060267041376",
                  "22122407 14 17677333801130181608",
                  "22849339 104 17774443909477563318",
                  "23366157 5 18050570642635201283",
                  "23559900 14 17056108516583099263",
                  "2838139 119 17967524653848080908",
                  "3004659 81 18271806766732628386",
                  "3472631 163 18334299803256203980",
                  "3759504 43 18335136522698891907",
                  "4058900 60 18335989662180581307",
                  "463206 1 10519692402123800340",
                  "474 4 18336827494014303274",
                  "57724786 102 16805605941135419332",
                  "6034566 193 17969798551721788468",
                  "6898599 12 18121509213546569172",
                  "7970288 3 10519989248936279996"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 49255, 10, -2 },
                  { 1327, 10, -2 },
                  { 335, 10, -2 },
                  { 145, 10, -2 },
                  { 145, 10, -2 },
                  { 227, 10, -2 },
                  { -1, 10, -2 },
                  { -1355, 10, -2 },
                  { 624, 10, -2 },
                  { 123, 10, -2 },
                  { 84, 10, -2 },
                  { 29, 10, -2 },
                  { -4, 10, -2 },
                  { -169, 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 { 1041256, 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 { 2776, 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 {
              1,
              8,
              15,
              13,
              10,
              14,
              4,
              9,
              7,
              6,
              11,
              3,
              5,
              2,
              12
            }
          }
        }
      }
    },
    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 {
          "26",
          "1 -0.57",
          "10 0.27",
          "11 0.27",
          "12 0.27",
          "13 0.33",
          "14 0.27",
          "15 0.45",
          "16 0.3",
          "18 0.54",
          "19 0.09",
          "2 -0.52",
          "20 0.18",
          "23 -0.15",
          "24 -0.15",
          "25 0.13",
          "26 -0.15",
          "3 -0.52",
          "4 -0.81",
          "49 0.15",
          "5 -0.81",
          "50 0.15",
          "51 0.15",
          "6 -0.42",
          "7 -0.63",
          "8 0.91",
          "9 0.27"
        }
      },
      {
        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 { 62, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 cation",
          "3 16 21 22 hydrophobe",
          "6 19 20 23 24 25 26 rings",
          "6 4 5 9 10 11 12 rings",
          "6 6 7 15 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 5
    }
  }
}