PC-Compounds ::= {
  {
    id {
      id cid 69926984
    },
    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 {
        s,
        o,
        o,
        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,
        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,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        21,
        22,
        15,
        28,
        9,
        12,
        13,
        8,
        15,
        44,
        25,
        28,
        53,
        8,
        10,
        11,
        30,
        9,
        31,
        14,
        32,
        12,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        16,
        17,
        18,
        19,
        45,
        20,
        46,
        21,
        47,
        21,
        48,
        23,
        24,
        25,
        49,
        26,
        50,
        27,
        27,
        51,
        52,
        29,
        54,
        55,
        56
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 7,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 4,
        top 14,
        bottom 8,
        below 32,
        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
        },
        conformers {
          {
            x {
              { -36704, 10, -4 },
              { 24059, 10, -4 },
              { -28324, 10, -4 },
              { 58968, 10, -4 },
              { 27828, 10, -4 },
              { -45735, 10, -4 },
              { 42905, 10, -4 },
              { 41627, 10, -4 },
              { 49768, 10, -4 },
              { 5758, 10, -3 },
              { 40151, 10, -4 },
              { 66703, 10, -4 },
              { 50633, 10, -4 },
              { 57274, 10, -4 },
              { 20115, 10, -4 },
              { 618, 10, -3 },
              { -3796, 10, -4 },
              { 3069, 10, -4 },
              { -16879, 10, -4 },
              { -10013, 10, -4 },
              { -19987, 10, -4 },
              { -45482, 10, -4 },
              { -42181, 10, -4 },
              { -55629, 10, -4 },
              { -49028, 10, -4 },
              { -62476, 10, -4 },
              { -59176, 10, -4 },
              { -35938, 10, -4 },
              { -35514, 10, -4 },
              { 36171, 10, -4 },
              { 45777, 10, -4 },
              { 42972, 10, -4 },
              { 59939, 10, -4 },
              { 59308, 10, -4 },
              { 40608, 10, -4 },
              { 30067, 10, -4 },
              { 72825, 10, -4 },
              { 73902, 10, -4 },
              { 5704, 10, -3 },
              { 45653, 10, -4 },
              { 64105, 10, -4 },
              { 63108, 10, -4 },
              { 50182, 10, -4 },
              { 23552, 10, -4 },
              { -1571, 10, -4 },
              { 10595, 10, -4 },
              { -24474, 10, -4 },
              { -12241, 10, -4 },
              { -3431, 10, -3 },
              { -58335, 10, -4 },
              { -70375, 10, -4 },
              { -64595, 10, -4 },
              { -51186, 10, -4 },
              { -33503, 10, -4 },
              { -45091, 10, -4 },
              { -2758, 10, -3 }
            },
            y {
              { -23037, 10, -4 },
              { -22042, 10, -4 },
              { 25886, 10, -4 },
              { 11557, 10, -4 },
              { -6456, 10, -4 },
              { 25117, 10, -4 },
              { 7475, 10, -4 },
              { -3756, 10, -4 },
              { 239, 10, -4 },
              { 7556, 10, -4 },
              { 21064, 10, -4 },
              { 8892, 10, -4 },
              { 23592, 10, -4 },
              { -11734, 10, -4 },
              { -15508, 10, -4 },
              { -17353, 10, -4 },
              { -21345, 10, -4 },
              { -15093, 10, -4 },
              { -23081, 10, -4 },
              { -16829, 10, -4 },
              { -20822, 10, -4 },
              { -112, 10, -2 },
              { 2336, 10, -4 },
              { -15498, 10, -4 },
              { 11574, 10, -4 },
              { -6259, 10, -4 },
              { 7276, 10, -4 },
              { 31269, 10, -4 },
              { 4618, 10, -3 },
              { 5899, 10, -4 },
              { -12946, 10, -4 },
              { 3578, 10, -4 },
              { -1683, 10, -4 },
              { 15899, 10, -4 },
              { 29096, 10, -4 },
              { 21221, 10, -4 },
              { -121, 10, -4 },
              { 17014, 10, -4 },
              { 32065, 10, -4 },
              { 26608, 10, -4 },
              { -16348, 10, -4 },
              { -8724, 10, -4 },
              { -19438, 10, -4 },
              { -683, 10, -4 },
              { -2312, 10, -3 },
              { -12263, 10, -4 },
              { -26249, 10, -4 },
              { -15077, 10, -4 },
              { 5163, 10, -4 },
              { -26008, 10, -4 },
              { -9607, 10, -4 },
              { 14364, 10, -4 },
              { 31207, 10, -4 },
              { 48309, 10, -4 },
              { 50613, 10, -4 },
              { 50609, 10, -4 }
            },
            z {
              { -13606, 10, -4 },
              { 15615, 10, -4 },
              { -1279, 10, -3 },
              { -7398, 10, -4 },
              { -1137, 10, -4 },
              { 3088, 10, -4 },
              { 12672, 10, -4 },
              { 2149, 10, -4 },
              { -10428, 10, -4 },
              { 17265, 10, -4 },
              { 5973, 10, -4 },
              { 4957, 10, -4 },
              { -5003, 10, -4 },
              { -16339, 10, -4 },
              { 5992, 10, -4 },
              { 1187, 10, -4 },
              { 10083, 10, -4 },
              { -12221, 10, -4 },
              { 557, 10, -3 },
              { -16735, 10, -4 },
              { -784, 10, -3 },
              { -3501, 10, -4 },
              { -4157, 10, -4 },
              { 5049, 10, -4 },
              { 3737, 10, -4 },
              { 12946, 10, -4 },
              { 1229, 10, -3 },
              { -4819, 10, -4 },
              { -2598, 10, -4 },
              { 21164, 10, -4 },
              { 6505, 10, -4 },
              { -18402, 10, -4 },
              { 22675, 10, -4 },
              { 24169, 10, -4 },
              { 13423, 10, -4 },
              { 1678, 10, -4 },
              { 3792, 10, -4 },
              { 6589, 10, -4 },
              { -2243, 10, -4 },
              { -14301, 10, -4 },
              { -914, 10, -3 },
              { -25109, 10, -4 },
              { -19559, 10, -4 },
              { -8302, 10, -4 },
              { 20572, 10, -4 },
              { -19523, 10, -4 },
              { 12675, 10, -4 },
              { -27232, 10, -4 },
              { -11008, 10, -4 },
              { 57, 10, -2 },
              { 19606, 10, -4 },
              { 18501, 10, -4 },
              { 9156, 10, -4 },
              { 7939, 10, -4 },
              { -5464, 10, -4 },
              { -8682, 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 "042B004800000006"
              },
              {
                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 { 815494, 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 { 40596, 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 {
                  "10087517 78 18411696625642430895",
                  "10369192 42 17346885567923007383",
                  "105312 117 16845289479522193535",
                  "10670039 82 18341325660513000540",
                  "10864689 126 18196370308173398340",
                  "11796584 16 9655571885943397551",
                  "11991303 11 17346314942673800703",
                  "12596602 18 17022616494483410609",
                  "13726171 33 18270405962769588025",
                  "14739800 52 18335693923306419739",
                  "14856354 85 18264208183159103103",
                  "14950920 106 17532359886220007083",
                  "15001296 14 18116996787207945676",
                  "15183329 4 16343713139882042226",
                  "15188451 53 10881672537919779890",
                  "15419008 145 18260816078508174224",
                  "15510800 12 11530768055188854529",
                  "15575132 122 18410854331295788957",
                  "15604295 49 17985822877795065520",
                  "15961568 22 18411140242931499005",
                  "15968369 153 18266468791591606809",
                  "16067690 210 18041833021192227457",
                  "17899979 19 18261107509509129773",
                  "18222031 100 11023837188642959410",
                  "18393751 57 18412551990509030099",
                  "19377110 9 17894343380359074250",
                  "19611394 137 17972048200200691619",
                  "21033648 29 18129939113451771490",
                  "21302155 148 18338514145162567309",
                  "21623969 137 14129051530690569682",
                  "21859007 373 18201148876713499674",
                  "21927370 108 18194966469145337815",
                  "23559900 14 14620509090580364146",
                  "23569914 2 17269706400972578408",
                  "23572383 38 10665230345297513425",
                  "25019877 29 17202775929267191591",
                  "2747138 104 18187944897225704539",
                  "2838139 119 18271799159728004938",
                  "3918712 181 18334008415005058612",
                  "392239 28 17968951902294152243",
                  "4098825 35 18272937120394041190",
                  "44062 13 10447632613879388029",
                  "44249763 50 17845639469398598218",
                  "469060 322 17167861950363511861",
                  "484985 159 9078826438355793645",
                  "50677037 204 18053933228534424613",
                  "550186 72 18408603656727248685",
                  "57527585 21 17058077798154562145",
                  "6608658 132 18270663364580802047",
                  "7808743 9 18342452643268871779"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 57397, 10, -2 },
                  { 1825, 10, -2 },
                  { 404, 10, -2 },
                  { 152, 10, -2 },
                  { 946, 10, -2 },
                  { 427, 10, -2 },
                  { -1, 10, -2 },
                  { 778, 10, -2 },
                  { 269, 10, -2 },
                  { -481, 10, -2 },
                  { -82, 10, -2 },
                  { 58, 10, -2 },
                  { -45, 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 { 121593, 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 { 3227, 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 {
              6,
              10,
              30,
              47,
              7,
              34,
              31,
              23,
              9,
              32,
              20,
              71,
              42,
              54,
              21,
              26,
              40,
              27,
              16,
              63,
              64,
              1,
              11,
              70,
              28,
              44,
              19,
              59,
              43,
              36,
              65,
              38,
              14,
              51,
              25,
              50,
              3,
              58,
              18,
              17,
              29,
              2,
              8,
              69,
              66,
              62,
              24,
              33,
              35,
              61,
              22,
              12,
              15,
              39,
              41,
              49,
              72,
              68,
              5,
              13,
              46,
              56,
              4,
              67,
              37,
              60,
              55,
              57,
              45,
              52,
              53,
              48
            }
          }
        }
      }
    },
    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 {
          "35",
          "1 -0.2",
          "12 0.27",
          "13 0.27",
          "15 0.54",
          "16 0.09",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.1",
          "22 0.1",
          "23 -0.15",
          "24 -0.15",
          "25 0.12",
          "26 -0.15",
          "27 -0.15",
          "28 0.57",
          "29 0.06",
          "3 -0.57",
          "4 -0.81",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.73",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.37",
          "6 -0.55",
          "8 0.3",
          "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 { 82, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 donor",
          "1 6 donor",
          "6 16 17 18 19 20 21 rings",
          "6 22 23 24 25 26 27 rings",
          "8 4 7 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}