PC-Compounds ::= {
  {
    id {
      id cid 70483729
    },
    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
      },
      element {
        s,
        o,
        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,
        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,
        2,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        3,
        24,
        28,
        16,
        29,
        8,
        9,
        12,
        10,
        11,
        14,
        22,
        29,
        54,
        10,
        30,
        31,
        11,
        32,
        33,
        34,
        35,
        36,
        37,
        13,
        38,
        39,
        15,
        40,
        41,
        17,
        18,
        16,
        42,
        43,
        19,
        20,
        44,
        21,
        45,
        23,
        25,
        26,
        47,
        26,
        48,
        23,
        24,
        46,
        27,
        27,
        49,
        50,
        51,
        29,
        52,
        53
      },
      order {
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 3,
        top 24,
        bottom 28,
        below -1,
        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
        },
        conformers {
          {
            x {
              { 50489, 10, -4 },
              { 20758, 10, -4 },
              { 4356, 10, -3 },
              { 5676, 10, -3 },
              { -18129, 10, -4 },
              { -38543, 10, -4 },
              { 45012, 10, -4 },
              { -30962, 10, -4 },
              { -20205, 10, -4 },
              { -3742, 10, -3 },
              { -26316, 10, -4 },
              { -11796, 10, -4 },
              { -5414, 10, -4 },
              { -47929, 10, -4 },
              { 5344, 10, -4 },
              { 1747, 10, -3 },
              { -43756, 10, -4 },
              { -61457, 10, -4 },
              { 25105, 10, -4 },
              { -53113, 10, -4 },
              { -70814, 10, -4 },
              { 38777, 10, -4 },
              { 31528, 10, -4 },
              { 39867, 10, -4 },
              { 26022, 10, -4 },
              { -66643, 10, -4 },
              { 33454, 10, -4 },
              { 47743, 10, -4 },
              { 50609, 10, -4 },
              { -37863, 10, -4 },
              { -29677, 10, -4 },
              { -10628, 10, -4 },
              { -26716, 10, -4 },
              { -47213, 10, -4 },
              { -31405, 10, -4 },
              { -19027, 10, -4 },
              { -28467, 10, -4 },
              { -3962, 10, -4 },
              { -18964, 10, -4 },
              { -883, 10, -4 },
              { -12904, 10, -4 },
              { 901, 10, -4 },
              { 9211, 10, -4 },
              { -33293, 10, -4 },
              { -64928, 10, -4 },
              { 30773, 10, -4 },
              { -49866, 10, -4 },
              { -81353, 10, -4 },
              { 21302, 10, -4 },
              { -73929, 10, -4 },
              { 34323, 10, -4 },
              { 37372, 10, -4 },
              { 54353, 10, -4 },
              { 45367, 10, -4 }
            },
            y {
              { 21145, 10, -4 },
              { -35711, 10, -4 },
              { 28761, 10, -4 },
              { 2598, 10, -3 },
              { -20172, 10, -4 },
              { -243, 10, -4 },
              { 8779, 10, -4 },
              { -23147, 10, -4 },
              { -10842, 10, -4 },
              { -10407, 10, -4 },
              { 231, 10, -3 },
              { -32477, 10, -4 },
              { -39969, 10, -4 },
              { 9992, 10, -4 },
              { -31653, 10, -4 },
              { -28107, 10, -4 },
              { 23299, 10, -4 },
              { 689, 10, -3 },
              { -16034, 10, -4 },
              { 33503, 10, -4 },
              { 17092, 10, -4 },
              { 2367, 10, -4 },
              { -9334, 10, -4 },
              { 7139, 10, -4 },
              { -11177, 10, -4 },
              { 30399, 10, -4 },
              { 326, 10, -4 },
              { 29908, 10, -4 },
              { 21384, 10, -4 },
              { -27954, 10, -4 },
              { -29998, 10, -4 },
              { -8525, 10, -4 },
              { -15318, 10, -4 },
              { -13068, 10, -4 },
              { -6386, 10, -4 },
              { 7637, 10, -4 },
              { 853, 10, -3 },
              { -30174, 10, -4 },
              { -38985, 10, -4 },
              { -49174, 10, -4 },
              { -43186, 10, -4 },
              { -22485, 10, -4 },
              { -37428, 10, -4 },
              { 26075, 10, -4 },
              { -3404, 10, -4 },
              { -13082, 10, -4 },
              { 43863, 10, -4 },
              { 1468, 10, -3 },
              { -16294, 10, -4 },
              { 38343, 10, -4 },
              { 3748, 10, -4 },
              { 3339, 10, -3 },
              { 38627, 10, -4 },
              { 3653, 10, -4 }
            },
            z {
              { -12883, 10, -4 },
              { 8129, 10, -4 },
              { -2379, 10, -3 },
              { 24301, 10, -4 },
              { 4035, 10, -4 },
              { 2596, 10, -4 },
              { 14822, 10, -4 },
              { -2447, 10, -4 },
              { 15174, 10, -4 },
              { -7943, 10, -4 },
              { 10273, 10, -4 },
              { 876, 10, -3 },
              { -2957, 10, -4 },
              { 884, 10, -4 },
              { -9994, 10, -4 },
              { -1188, 10, -4 },
              { 553, 10, -4 },
              { -489, 10, -4 },
              { -392, 10, -3 },
              { -1151, 10, -4 },
              { -2194, 10, -4 },
              { 3933, 10, -4 },
              { 6488, 10, -4 },
              { -9182, 10, -4 },
              { -1694, 10, -3 },
              { -2524, 10, -4 },
              { -19595, 10, -4 },
              { 2592, 10, -4 },
              { 14659, 10, -4 },
              { 4622, 10, -4 },
              { -10887, 10, -4 },
              { 19995, 10, -4 },
              { 22805, 10, -4 },
              { -12086, 10, -4 },
              { -16198, 10, -4 },
              { 4029, 10, -4 },
              { 19051, 10, -4 },
              { 16083, 10, -4 },
              { 13931, 10, -4 },
              { 936, 10, -4 },
              { -10266, 10, -4 },
              { -14012, 10, -4 },
              { -1848, 10, -3 },
              { 1447, 10, -4 },
              { -114, 10, -4 },
              { 16678, 10, -4 },
              { -144, 10, -3 },
              { -3232, 10, -4 },
              { -25281, 10, -4 },
              { -3851, 10, -4 },
              { -29877, 10, -4 },
              { 3044, 10, -4 },
              { 2669, 10, -4 },
              { 23594, 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 "04337F1100000003"
              },
              {
                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 { 857897, 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 { 50768, 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 11386354933905524297",
                  "10439779 11 18263639735462458796",
                  "10498660 4 18201728374480048202",
                  "10673678 19 18341331072994960275",
                  "10675989 125 18198342849408267713",
                  "10937287 8 18410577292398406871",
                  "10981352 41 11674881121339921233",
                  "11059845 2 18265031696430625690",
                  "11720765 8 17700986448850239342",
                  "12107183 9 18261380123646867426",
                  "12422481 6 17385996239503701261",
                  "12633257 1 16443347606415044334",
                  "13944108 23 18050016488842945428",
                  "13965767 371 18041270011546905478",
                  "14117953 113 18337111159893690668",
                  "14168556 18 18336834182586645307",
                  "14223995 32 18412823608218954000",
                  "14251764 30 8935003685126690921",
                  "14251764 75 18341060627235725121",
                  "14429114 114 18339640019743003633",
                  "14468879 13 18261686912733318931",
                  "15142526 21 18041850502468699267",
                  "15198563 99 17768526449962356983",
                  "15979999 66 17550677607868237951",
                  "16708801 149 18337670926907593516",
                  "16988056 13 17909272381990935390",
                  "19053607 189 18407760347902986228",
                  "20715895 44 18411415072965867066",
                  "21133410 221 16481036842665573760",
                  "21388113 180 18410299086149803705",
                  "23559900 14 18058171630937303238",
                  "23569914 2 16841884387165488304",
                  "245318 6 18041581186132473069",
                  "2748736 6 18408315597311978613",
                  "2838139 119 18343013410967670998",
                  "3246875 12 18409451406257051251",
                  "345986 75 12396597191243189215",
                  "34797466 226 17774160086018553895",
                  "376196 1 18411141307540848759",
                  "44249763 50 17845644992610301375",
                  "44317340 157 18130232554091226551",
                  "508180 173 17834977281747985902",
                  "508706 21 18055354897047520178",
                  "5109719 28 18336558136169061001",
                  "5219985 13 18413106182179836847",
                  "56633871 153 11386374759506582033",
                  "57091435 61 18263084319229385923",
                  "57527585 21 16055776376316230010",
                  "5951187 136 18058453101613090151",
                  "6036956 94 17686621646839036253",
                  "6176135 31 18333449833012343405",
                  "7288768 16 18041000657020716739",
                  "9849439 229 18408603677710948411",
                  "9981440 41 18336545035633169802"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5681, 10, -1 },
                  { 1708, 10, -2 },
                  { 531, 10, -2 },
                  { 165, 10, -2 },
                  { 1531, 10, -2 },
                  { 184, 10, -2 },
                  { -3, 10, -2 },
                  { -2228, 10, -2 },
                  { 1, 10, -1 },
                  { -36, 10, -2 },
                  { 4, 10, -2 },
                  { -314, 10, -2 },
                  { -77, 10, -2 },
                  { 104, 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 { 120025, 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 { 3179, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              2,
              57,
              16,
              31,
              45,
              60,
              17,
              49,
              38,
              35,
              72,
              58,
              6,
              74,
              76,
              34,
              61,
              54,
              52,
              73,
              24,
              53,
              21,
              11,
              71,
              12,
              50,
              51,
              23,
              22,
              28,
              42,
              10,
              62,
              65,
              44,
              75,
              4,
              29,
              70,
              47,
              59,
              37,
              14,
              46,
              39,
              64,
              36,
              13,
              15,
              48,
              8,
              67,
              40,
              55,
              7,
              26,
              66,
              27,
              1,
              32,
              18,
              19,
              68,
              30,
              69,
              33,
              41,
              25,
              63,
              5,
              43,
              56,
              9,
              20
            }
          }
        }
      }
    },
    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 0.24",
          "10 0.37",
          "11 0.37",
          "12 0.27",
          "14 0.1",
          "15 0.06",
          "16 0.42",
          "17 -0.15",
          "18 -0.15",
          "19 0.09",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.12",
          "23 -0.15",
          "24 0.06",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.25",
          "29 0.57",
          "3 -0.5",
          "4 -0.57",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "50 0.15",
          "51 0.15",
          "54 0.37",
          "6 -0.84",
          "7 -0.55",
          "8 0.27",
          "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 { 76, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 cation",
          "1 7 donor",
          "6 1 7 22 24 28 29 rings",
          "6 14 17 18 20 21 26 rings",
          "6 19 22 23 24 25 27 rings",
          "6 5 6 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 6
    }
  }
}