PC-Compounds ::= {
  {
    id {
      id cid 71161745
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        20,
        10,
        11,
        13,
        8,
        10,
        12,
        9,
        13,
        14,
        11,
        19,
        29,
        9,
        11,
        21,
        22,
        23,
        13,
        15,
        16,
        24,
        25,
        26,
        17,
        27,
        18,
        28,
        20,
        30,
        20,
        31,
        32,
        33,
        34
      },
      order {
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 11,
        below 21,
        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
        },
        conformers {
          {
            x {
              { 58484, 10, -4 },
              { -2244, 10, -4 },
              { -15398, 10, -4 },
              { -28037, 10, -4 },
              { -801, 10, -4 },
              { -28456, 10, -4 },
              { -14531, 10, -4 },
              { -8771, 10, -4 },
              { -20665, 10, -4 },
              { -7287, 10, -4 },
              { -13177, 10, -4 },
              { 136, 10, -2 },
              { -22361, 10, -4 },
              { -42769, 10, -4 },
              { 21725, 10, -4 },
              { 19356, 10, -4 },
              { 35603, 10, -4 },
              { 33234, 10, -4 },
              { -18861, 10, -4 },
              { 41357, 10, -4 },
              { -2637, 10, -4 },
              { -27107, 10, -4 },
              { -17345, 10, -4 },
              { -44401, 10, -4 },
              { -4759, 10, -3 },
              { -4714, 10, -3 },
              { 17711, 10, -4 },
              { 13448, 10, -4 },
              { -12734, 10, -4 },
              { 41817, 10, -4 },
              { 37584, 10, -4 },
              { -2915, 10, -3 },
              { -12398, 10, -4 },
              { -1837, 10, -3 }
            },
            y {
              { -1768, 10, -4 },
              { 2471, 10, -3 },
              { -12195, 10, -4 },
              { 23597, 10, -4 },
              { 4023, 10, -4 },
              { 7687, 10, -4 },
              { -29137, 10, -4 },
              { -6747, 10, -4 },
              { -1106, 10, -4 },
              { 1525, 10, -3 },
              { -16122, 10, -4 },
              { 2617, 10, -4 },
              { 15821, 10, -4 },
              { 8455, 10, -4 },
              { 13952, 10, -4 },
              { -10075, 10, -4 },
              { 12597, 10, -4 },
              { -11431, 10, -4 },
              { -4003, 10, -3 },
              { -96, 10, -4 },
              { -12125, 10, -4 },
              { -9177, 10, -4 },
              { 4839, 10, -4 },
              { 11698, 10, -4 },
              { 15542, 10, -4 },
              { -1461, 10, -4 },
              { 23984, 10, -4 },
              { -19161, 10, -4 },
              { -31247, 10, -4 },
              { 2151, 10, -3 },
              { -2138, 10, -3 },
              { -42544, 10, -4 },
              { -48629, 10, -4 },
              { -37265, 10, -4 }
            },
            z {
              { 467, 10, -4 },
              { -9491, 10, -4 },
              { -14523, 10, -4 },
              { -10145, 10, -4 },
              { 1885, 10, -4 },
              { 686, 10, -3 },
              { 142, 10, -3 },
              { 7792, 10, -4 },
              { 15347, 10, -4 },
              { -3516, 10, -4 },
              { -3099, 10, -4 },
              { 1543, 10, -4 },
              { -2541, 10, -4 },
              { 9303, 10, -4 },
              { 1824, 10, -4 },
              { 932, 10, -4 },
              { 1493, 10, -4 },
              { 6, 10, -2 },
              { -7031, 10, -4 },
              { 88, 10, -3 },
              { 15131, 10, -4 },
              { 19021, 10, -4 },
              { 23941, 10, -4 },
              { 19621, 10, -4 },
              { 2521, 10, -4 },
              { 7817, 10, -4 },
              { 2791, 10, -4 },
              { 507, 10, -4 },
              { 11191, 10, -4 },
              { 1824, 10, -4 },
              { 82, 10, -4 },
              { -4346, 10, -4 },
              { -5121, 10, -4 },
              { -1759, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043DD79100000002"
              },
              {
                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 { 563419, 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 { 3046, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10616163 171 18341050813256948862",
                  "11578080 2 17487048127302443137",
                  "12251169 10 18413112757906362912",
                  "12403814 3 18335423456394055601",
                  "12500047 106 18411694366515954864",
                  "12553582 1 17760377977509096602",
                  "12592029 89 18195811769509573147",
                  "12969540 114 18190161439452526933",
                  "13004483 165 18053934340619938679",
                  "13140716 1 18270678783413122128",
                  "13214271 11 18113341898903308280",
                  "13583140 156 16950554463433139464",
                  "14178342 30 18267573792471924026",
                  "15042514 8 18336835294107481531",
                  "15309172 13 18268714917848121449",
                  "16945 1 18409440401664446416",
                  "19141452 34 18413394245752047194",
                  "19591789 44 18337955571654252571",
                  "20645477 56 18411136922647433504",
                  "21033648 29 18269825450367929800",
                  "21339142 126 18334011692375620464",
                  "21501502 16 18266461082494257336",
                  "22224240 67 18272658918329713561",
                  "23184049 59 18339092505458458537",
                  "23227448 37 18411138069329803140",
                  "23388829 49 17762060243046806485",
                  "23402539 116 18342732997021721957",
                  "23419403 2 17128998763076923315",
                  "23557571 272 18201726188768527134",
                  "23559900 14 18200584929927220224",
                  "2748010 2 18190186689322569029",
                  "34934 24 18260264110342659528",
                  "5104073 3 18271236231919301386",
                  "58051976 100 18343305902941171134",
                  "69090 78 18411418397418266513",
                  "81228 2 18194104446968419883",
                  "9709674 26 18272089405265713830"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 38091, 10, -2 },
                  { 801, 10, -2 },
                  { 313, 10, -2 },
                  { 102, 10, -2 },
                  { 99, 10, -1 },
                  { 287, 10, -2 },
                  { -3, 10, -2 },
                  { -1, 10, 0 },
                  { -106, 10, -2 },
                  { -322, 10, -2 },
                  { 113, 10, -2 },
                  { -83, 10, -2 },
                  { -6, 10, -2 },
                  { -19, 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 { 797813, 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 { 2153, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              2,
              6,
              10,
              5,
              9,
              8,
              14,
              7,
              12,
              16,
              1,
              11,
              13,
              4,
              3,
              17,
              15
            }
          }
        }
      }
    },
    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 {
          "25",
          "1 -0.18",
          "10 0.63",
          "11 0.57",
          "12 0.12",
          "13 0.63",
          "14 0.3",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.3",
          "2 -0.57",
          "20 0.18",
          "27 0.15",
          "28 0.15",
          "29 0.37",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "4 -0.57",
          "5 -0.48",
          "6 -0.66",
          "7 -0.73",
          "8 0.36",
          "9 0.3"
        }
      },
      {
        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 { 38, 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "6 12 15 16 17 18 20 rings",
          "6 5 6 8 9 10 13 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 2
    }
  }
}