PC-Compounds ::= {
  {
    id {
      id cid 53298744
    },
    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,
        59,
        60,
        61,
        62
      },
      element {
        p,
        f,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31
      },
      aid2 {
        6,
        8,
        9,
        10,
        14,
        15,
        54,
        19,
        56,
        25,
        30,
        32,
        61,
        62,
        12,
        15,
        17,
        22,
        13,
        16,
        33,
        14,
        21,
        34,
        19,
        20,
        18,
        25,
        18,
        35,
        36,
        19,
        37,
        38,
        26,
        39,
        40,
        24,
        27,
        28,
        23,
        41,
        42,
        43,
        44,
        45,
        24,
        46,
        47,
        29,
        30,
        48,
        49,
        50,
        51,
        52,
        53,
        31,
        55,
        32,
        57,
        58,
        59,
        32,
        60
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 17,
        bottom 15,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 13,
        bottom 16,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 12,
        top 14,
        bottom 21,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 13,
        bottom 19,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 3,
        top 18,
        bottom 11,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 15,
        top 16,
        bottom 26,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 4,
        top 17,
        bottom 14,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 14,
        top 27,
        bottom 24,
        below 28,
        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,
          59,
          60,
          61,
          62
        },
        conformers {
          {
            x {
              { -62767, 10, -4 },
              { 15194, 10, -4 },
              { -21016, 10, -4 },
              { 10298, 10, -4 },
              { -37843, 10, -4 },
              { -53134, 10, -4 },
              { 7079, 10, -3 },
              { -64096, 10, -4 },
              { -53165, 10, -4 },
              { -75759, 10, -4 },
              { -79, 10, -2 },
              { 3969, 10, -4 },
              { 18037, 10, -4 },
              { 18991, 10, -4 },
              { -19688, 10, -4 },
              { -243, 10, -4 },
              { -6097, 10, -4 },
              { -15257, 10, -4 },
              { 8443, 10, -4 },
              { 34093, 10, -4 },
              { 24503, 10, -4 },
              { -9583, 10, -4 },
              { 36982, 10, -4 },
              { 42998, 10, -4 },
              { -33221, 10, -4 },
              { -23165, 10, -4 },
              { 36152, 10, -4 },
              { 38625, 10, -4 },
              { 54751, 10, -4 },
              { -40702, 10, -4 },
              { 50231, 10, -4 },
              { 59582, 10, -4 },
              { 3949, 10, -4 },
              { 24261, 10, -4 },
              { 1212, 10, -4 },
              { 5465, 10, -4 },
              { -12527, 10, -4 },
              { -9647, 10, -4 },
              { -15855, 10, -4 },
              { 926, 10, -3 },
              { 17404, 10, -4 },
              { 27322, 10, -4 },
              { -11508, 10, -4 },
              { -18004, 10, -4 },
              { -854, 10, -4 },
              { 34297, 10, -4 },
              { 44129, 10, -4 },
              { -22835, 10, -4 },
              { -1881, 10, -3 },
              { -33543, 10, -4 },
              { 46499, 10, -4 },
              { 29641, 10, -4 },
              { 34018, 10, -4 },
              { -27297, 10, -4 },
              { 32524, 10, -4 },
              { 3931, 10, -4 },
              { 60723, 10, -4 },
              { -34703, 10, -4 },
              { -42599, 10, -4 },
              { 53209, 10, -4 },
              { -70141, 10, -4 },
              { -57001, 10, -4 }
            },
            y {
              { -15844, 10, -4 },
              { -5182, 10, -4 },
              { 4996, 10, -4 },
              { -16823, 10, -4 },
              { 18888, 10, -4 },
              { -2928, 10, -4 },
              { -4371, 10, -4 },
              { -17388, 10, -4 },
              { -28179, 10, -4 },
              { -15139, 10, -4 },
              { 5451, 10, -4 },
              { 1239, 10, -3 },
              { 8815, 10, -4 },
              { -5718, 10, -4 },
              { 1152, 10, -3 },
              { 27013, 10, -4 },
              { -10026, 10, -4 },
              { 26191, 10, -4 },
              { -14983, 10, -4 },
              { -10495, 10, -4 },
              { 18624, 10, -4 },
              { 9768, 10, -4 },
              { 12705, 10, -4 },
              { 1829, 10, -4 },
              { 1007, 10, -3 },
              { 37529, 10, -4 },
              { -20454, 10, -4 },
              { -17961, 10, -4 },
              { 3858, 10, -4 },
              { -2757, 10, -4 },
              { -15906, 10, -4 },
              { -5495, 10, -4 },
              { 8777, 10, -4 },
              { 9251, 10, -4 },
              { 32309, 10, -4 },
              { 32367, 10, -4 },
              { -14291, 10, -4 },
              { -1438, 10, -3 },
              { 27786, 10, -4 },
              { -24922, 10, -4 },
              { 21659, 10, -4 },
              { 27779, 10, -4 },
              { 20462, 10, -4 },
              { 4503, 10, -4 },
              { 76, 10, -2 },
              { 8538, 10, -4 },
              { 20764, 10, -4 },
              { 37321, 10, -4 },
              { 47142, 10, -4 },
              { 37703, 10, -4 },
              { -24092, 10, -4 },
              { -29215, 10, -4 },
              { -15889, 10, -4 },
              { 1007, 10, -3 },
              { -26251, 10, -4 },
              { -23538, 10, -4 },
              { 12734, 10, -4 },
              { -11211, 10, -4 },
              { -3515, 10, -4 },
              { -22007, 10, -4 },
              { -24209, 10, -4 },
              { -37187, 10, -4 }
            },
            z {
              { -1621, 10, -4 },
              { -18471, 10, -4 },
              { 19412, 10, -4 },
              { 15261, 10, -4 },
              { -6926, 10, -4 },
              { -3444, 10, -4 },
              { 13432, 10, -4 },
              { 14422, 10, -4 },
              { -5761, 10, -4 },
              { -9098, 10, -4 },
              { -1692, 10, -4 },
              { 532, 10, -3 },
              { 308, 10, -4 },
              { -5189, 10, -4 },
              { 6722, 10, -4 },
              { 6238, 10, -4 },
              { -1107, 10, -4 },
              { 10016, 10, -4 },
              { 1249, 10, -4 },
              { -5447, 10, -4 },
              { -9682, 10, -4 },
              { -16536, 10, -4 },
              { -16517, 10, -4 },
              { -7937, 10, -4 },
              { 297, 10, -4 },
              { 3569, 10, -4 },
              { -17131, 10, -4 },
              { 6965, 10, -4 },
              { -178, 10, -3 },
              { 3246, 10, -4 },
              { 13293, 10, -4 },
              { 8589, 10, -4 },
              { 1575, 10, -3 },
              { 9391, 10, -4 },
              { -3232, 10, -4 },
              { 13903, 10, -4 },
              { 667, 10, -3 },
              { -10539, 10, -4 },
              { 20877, 10, -4 },
              { -3312, 10, -4 },
              { -17451, 10, -4 },
              { -4326, 10, -4 },
              { -17684, 10, -4 },
              { -21182, 10, -4 },
              { -22667, 10, -4 },
              { -26298, 10, -4 },
              { -18579, 10, -4 },
              { -7358, 10, -4 },
              { 6567, 10, -4 },
              { 7042, 10, -4 },
              { -17574, 10, -4 },
              { -16108, 10, -4 },
              { -26864, 10, -4 },
              { 24839, 10, -4 },
              { 10451, 10, -4 },
              { 18244, 10, -4 },
              { -3565, 10, -4 },
              { -178, 10, -4 },
              { 13976, 10, -4 },
              { 2174, 10, -3 },
              { 18048, 10, -4 },
              { -6357, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032D463800000001"
              },
              {
                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 { 95976, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 71214, 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 {
                  "11135609 99 18187645847032367546",
                  "11578080 2 16413495964795129618",
                  "11963148 33 18343577456159469622",
                  "12011746 2 11819273347748766692",
                  "12166972 35 17967816071668716180",
                  "12236239 1 18334293124676854368",
                  "12403260 363 18260553303259978668",
                  "12596602 18 18335976468446976714",
                  "12788726 201 18411708689757295939",
                  "13224815 77 18129384787597611904",
                  "13583140 156 17130690683754673732",
                  "13782708 43 17966970521499122891",
                  "13914758 101 16370996369841932637",
                  "14068700 675 18409448107094641125",
                  "14347332 77 18407477752387885901",
                  "14787075 74 18337117855431089605",
                  "15183329 4 15213010544942793459",
                  "15788980 27 15864366696668051696",
                  "15927050 60 17408519997276398652",
                  "17349148 13 18041571247298490000",
                  "17492 89 18198630930118629830",
                  "17857418 61 18408886252341653155",
                  "18393751 57 17916284187506780754",
                  "19319366 153 18187078485947417467",
                  "19377110 9 18273224083563047883",
                  "20028762 73 18412545405369630182",
                  "20511986 3 17970897873875468808",
                  "21223535 225 15647602360266044063",
                  "21859007 373 11314305096542298854",
                  "22149856 69 17917447401546522731",
                  "22393880 68 18187926132355137821",
                  "23522609 53 18122660303563833097",
                  "23559900 14 17554332415321246286",
                  "23569917 315 18335986377043316122",
                  "23569943 247 17763470509515339698",
                  "24893992 56 11891334258435280103",
                  "3004659 81 18408046225162549151",
                  "32027 91 17695914323748003350",
                  "329604 57 18409171025900570621",
                  "3633792 109 17312814966088644697",
                  "392239 28 18412551985153188553",
                  "4015057 19 17095535023248227541",
                  "4098825 35 17531518803396786949",
                  "439807 62 18187648046561674299",
                  "463206 1 18265901435597877875",
                  "469060 322 18130804325253515969",
                  "474113 269 17023725829092094898",
                  "5104073 3 17702107963141330530",
                  "6086070 43 16733526257205079596",
                  "6669772 16 18050844713156884960",
                  "7495541 125 18343582975159697969"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60817, 10, -2 },
                  { 15, 10, 0 },
                  { 302, 10, -2 },
                  { 149, 10, -2 },
                  { 1029, 10, -2 },
                  { 14, 10, -1 },
                  { 9, 10, -2 },
                  { -1061, 10, -2 },
                  { -137, 10, -2 },
                  { 299, 10, -2 },
                  { -23, 10, -2 },
                  { -9, 10, -1 },
                  { -18, 10, -2 },
                  { -99, 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 { 1297297, 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 { 3421, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              10,
              12,
              7,
              5,
              13,
              6,
              9,
              3,
              8,
              11,
              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 {
          "29",
          "1 1.51",
          "10 -0.7",
          "14 0.34",
          "15 0.34",
          "19 0.28",
          "2 -0.34",
          "20 0.28",
          "23 0.14",
          "24 -0.28",
          "25 0.45",
          "28 -0.29",
          "29 -0.14",
          "3 -0.68",
          "30 0.34",
          "31 -0.14",
          "32 0.54",
          "4 -0.68",
          "5 -0.57",
          "54 0.4",
          "55 0.15",
          "56 0.4",
          "57 0.15",
          "6 -0.55",
          "60 0.15",
          "61 0.5",
          "62 0.5",
          "7 -0.57",
          "8 -0.77",
          "9 -0.77"
        }
      },
      {
        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 { 54, 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 {
          "14",
          "1 10 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 1 8 9 10 anion",
          "5 11 12 15 16 18 rings",
          "6 11 12 13 14 17 19 rings",
          "6 13 14 20 21 23 24 rings",
          "6 20 24 28 29 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}