PC-Compounds ::= {
  {
    id {
      id cid 24792193
    },
    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
      },
      element {
        br,
        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,
        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,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        23,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        31,
        8,
        8,
        24,
        25,
        10,
        11,
        16,
        20,
        25,
        50,
        17,
        24,
        51,
        52,
        12,
        32,
        33,
        13,
        34,
        35,
        14,
        36,
        37,
        15,
        38,
        39,
        15,
        40,
        41,
        42,
        43,
        17,
        19,
        21,
        20,
        21,
        22,
        22,
        45,
        23,
        44,
        46,
        47,
        24,
        48,
        49,
        26,
        27,
        28,
        29,
        53,
        30,
        54,
        31,
        55,
        31,
        56
      },
      order {
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 7,
        top 18,
        bottom 23,
        below 44,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -69623, 10, -4 },
              { 31106, 10, -4 },
              { 22773, 10, -4 },
              { -34011, 10, -4 },
              { -26309, 10, -4 },
              { 39701, 10, -4 },
              { -22729, 10, -4 },
              { 24679, 10, -4 },
              { -27455, 10, -4 },
              { 51103, 10, -4 },
              { 41363, 10, -4 },
              { 62279, 10, -4 },
              { 53634, 10, -4 },
              { 72038, 10, -4 },
              { 66451, 10, -4 },
              { 26773, 10, -4 },
              { 19363, 10, -4 },
              { 1063, 10, -4 },
              { 21329, 10, -4 },
              { -12682, 10, -4 },
              { 6508, 10, -4 },
              { 8475, 10, -4 },
              { -14077, 10, -4 },
              { -2618, 10, -3 },
              { -28697, 10, -4 },
              { -38554, 10, -4 },
              { -40928, 10, -4 },
              { -4544, 10, -3 },
              { -50186, 10, -4 },
              { -54697, 10, -4 },
              { -5707, 10, -3 },
              { 47682, 10, -4 },
              { 54901, 10, -4 },
              { 32564, 10, -4 },
              { 41609, 10, -4 },
              { 68039, 10, -4 },
              { 58223, 10, -4 },
              { 5491, 10, -3 },
              { 5184, 10, -3 },
              { 80941, 10, -4 },
              { 75481, 10, -4 },
              { 74098, 10, -4 },
              { 64791, 10, -4 },
              { -14902, 10, -4 },
              { 27004, 10, -4 },
              { 745, 10, -4 },
              { 4383, 10, -4 },
              { -5262, 10, -4 },
              { -14577, 10, -4 },
              { -24335, 10, -4 },
              { -2087, 10, -3 },
              { -35115, 10, -4 },
              { -35632, 10, -4 },
              { -44129, 10, -4 },
              { -51912, 10, -4 },
              { -60033, 10, -4 }
            },
            y {
              { 39917, 10, -4 },
              { -6693, 10, -4 },
              { 13322, 10, -4 },
              { -37323, 10, -4 },
              { -329, 10, -4 },
              { 3553, 10, -4 },
              { -8574, 10, -4 },
              { 1462, 10, -4 },
              { -5018, 10, -3 },
              { -5409, 10, -4 },
              { 17966, 10, -4 },
              { 718, 10, -4 },
              { 2162, 10, -3 },
              { 9166, 10, -4 },
              { 22593, 10, -4 },
              { -184, 10, -3 },
              { -2897, 10, -4 },
              { -12647, 10, -4 },
              { -6186, 10, -4 },
              { -18425, 10, -4 },
              { -8299, 10, -4 },
              { -11589, 10, -4 },
              { -30935, 10, -4 },
              { -39561, 10, -4 },
              { -317, 10, -4 },
              { 9377, 10, -4 },
              { 21389, 10, -4 },
              { 6468, 10, -4 },
              { 30494, 10, -4 },
              { 15572, 10, -4 },
              { 27585, 10, -4 },
              { -14455, 10, -4 },
              { -8749, 10, -4 },
              { 21882, 10, -4 },
              { 23034, 10, -4 },
              { -7549, 10, -4 },
              { 6459, 10, -4 },
              { 14718, 10, -4 },
              { 31541, 10, -4 },
              { 11059, 10, -4 },
              { 3502, 10, -4 },
              { 27606, 10, -4 },
              { 29001, 10, -4 },
              { -21486, 10, -4 },
              { -5411, 10, -4 },
              { -9061, 10, -4 },
              { -14917, 10, -4 },
              { -37367, 10, -4 },
              { -28123, 10, -4 },
              { -7164, 10, -4 },
              { -51839, 10, -4 },
              { -56771, 10, -4 },
              { 23857, 10, -4 },
              { -2899, 10, -4 },
              { 39813, 10, -4 },
              { 13126, 10, -4 }
            },
            z {
              { 12074, 10, -4 },
              { 27364, 10, -4 },
              { 2392, 10, -3 },
              { -8262, 10, -4 },
              { -22496, 10, -4 },
              { -3834, 10, -4 },
              { -1133, 10, -4 },
              { 20347, 10, -4 },
              { 9624, 10, -4 },
              { -1813, 10, -4 },
              { -5819, 10, -4 },
              { 6627, 10, -4 },
              { -1417, 10, -3 },
              { -149, 10, -3 },
              { -5969, 10, -4 },
              { -3884, 10, -4 },
              { 7885, 10, -4 },
              { -4514, 10, -4 },
              { -15969, 10, -4 },
              { -4858, 10, -4 },
              { 757, 10, -3 },
              { -16284, 10, -4 },
              { 4102, 10, -4 },
              { 92, 10, -3 },
              { -10447, 10, -4 },
              { -5012, 10, -4 },
              { -11692, 10, -4 },
              { 6765, 10, -4 },
              { -6597, 10, -4 },
              { 11862, 10, -4 },
              { 5181, 10, -4 },
              { 3388, 10, -4 },
              { -11544, 10, -4 },
              { -11096, 10, -4 },
              { 39, 10, -2 },
              { 10982, 10, -4 },
              { 1504, 10, -3 },
              { -22592, 10, -4 },
              { -18511, 10, -4 },
              { 4636, 10, -4 },
              { -1023, 10, -3 },
              { -12032, 10, -4 },
              { 2779, 10, -4 },
              { -15168, 10, -4 },
              { -2521, 10, -3 },
              { 16767, 10, -4 },
              { -25785, 10, -4 },
              { 284, 10, -3 },
              { 14701, 10, -4 },
              { 8786, 10, -4 },
              { 17167, 10, -4 },
              { 8722, 10, -4 },
              { -20856, 10, -4 },
              { 12103, 10, -4 },
              { -11919, 10, -4 },
              { 21012, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "017A4C8100000001"
              },
              {
                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 { 1009735, 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 { 60977, 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 {
                  "11578080 2 18341066163158770382",
                  "12107183 9 18189606164890668770",
                  "12788726 201 18117831325550727819",
                  "13726171 33 18340496667791468296",
                  "14347329 18 18343860035068348944",
                  "14565420 104 18193283992762300737",
                  "15183329 4 15769772408004902589",
                  "15238133 3 18270949177394996538",
                  "15338160 23 18335990877861904759",
                  "15510800 12 12107795090498862369",
                  "16126227 98 18412269428483333897",
                  "18393751 57 18260839151082848957",
                  "20691028 202 18411981347372668641",
                  "21033648 29 18265630809634223333",
                  "21120745 212 17974013040126622751",
                  "21223535 225 15697725792188136449",
                  "21756936 100 18412541011912641007",
                  "21796203 349 16590533567759396922",
                  "21814621 53 18271803580088129490",
                  "22393880 68 16271630269908317084",
                  "23522609 53 17605010255155440956",
                  "23559900 14 18343019952983753718",
                  "23569943 247 16445001225476063090",
                  "2838139 119 18412259562822298588",
                  "3418910 222 17538008348188384516",
                  "3610482 184 17750533917278006332",
                  "392239 28 16153718655820503525",
                  "4058900 60 18197788700290994865",
                  "4144715 1 18337400447621822502",
                  "465052 167 11963397345203726620",
                  "508180 173 16271923783857719945",
                  "5104073 3 18115016533149576040",
                  "5718773 13 8141789570164044005",
                  "57634706 229 18341629091800579913",
                  "57724786 102 18263641771018065372",
                  "6009941 240 18342739616252107702",
                  "6086070 43 16630235970586915282",
                  "6700243 42 17623330394378739806",
                  "7808743 9 18409450305948682421",
                  "9658208 31 18267883721871370895",
                  "9849439 229 18339637833599063409"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60051, 10, -2 },
                  { 1757, 10, -2 },
                  { 481, 10, -2 },
                  { 179, 10, -2 },
                  { 6, 10, 0 },
                  { 463, 10, -2 },
                  { -56, 10, -2 },
                  { -217, 10, -1 },
                  { -18, 10, -1 },
                  { -896, 10, -2 },
                  { -58, 10, -2 },
                  { 52, 10, -2 },
                  { -23, 10, -2 },
                  { -157, 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 { 1254857, 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 { 3451, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              69,
              55,
              54,
              51,
              9,
              58,
              38,
              60,
              56,
              39,
              73,
              22,
              20,
              53,
              48,
              75,
              62,
              47,
              63,
              71,
              26,
              70,
              8,
              24,
              18,
              52,
              36,
              33,
              50,
              57,
              66,
              19,
              65,
              31,
              42,
              32,
              15,
              21,
              35,
              68,
              16,
              40,
              61,
              59,
              37,
              17,
              43,
              14,
              6,
              46,
              30,
              11,
              13,
              74,
              5,
              34,
              67,
              44,
              28,
              7,
              64,
              25,
              10,
              12,
              23,
              45,
              49,
              72,
              4,
              29,
              41,
              27,
              3,
              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 {
          "37",
          "1 -0.11",
          "10 0.37",
          "11 0.37",
          "16 0.1",
          "17 0.13",
          "18 -0.14",
          "19 -0.15",
          "2 -0.52",
          "20 0.44",
          "21 -0.15",
          "22 -0.15",
          "23 0.06",
          "24 0.57",
          "25 0.54",
          "26 0.09",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.52",
          "30 -0.15",
          "31 0.11",
          "4 -0.57",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.57",
          "50 0.37",
          "51 0.37",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 -0.84",
          "7 -0.73",
          "8 0.91",
          "9 -0.8"
        }
      },
      {
        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 { 94, 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 {
          "12",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 donor",
          "1 9 donor",
          "6 16 17 18 19 21 22 rings",
          "6 26 27 28 29 30 31 rings",
          "7 6 10 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}