PC-Compounds ::= {
  {
    id {
      id cid 56851823
    },
    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
      },
      element {
        cl,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        17
      },
      aid2 {
        16,
        7,
        11,
        13,
        17,
        12,
        6,
        8,
        12,
        18,
        7,
        19,
        20,
        21,
        22,
        9,
        10,
        14,
        23,
        15,
        24,
        13,
        25,
        26,
        27,
        28,
        16,
        29,
        16,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 8,
        bottom 12,
        below 18,
        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
        },
        conformers {
          {
            x {
              { 58376, 10, -4 },
              { -2935, 10, -3 },
              { -5415, 10, -3 },
              { 6106, 10, -4 },
              { 6446, 10, -4 },
              { -5964, 10, -4 },
              { -18598, 10, -4 },
              { 19524, 10, -4 },
              { 30386, 10, -4 },
              { 20676, 10, -4 },
              { -4146, 10, -3 },
              { 6249, 10, -4 },
              { -52563, 10, -4 },
              { 42398, 10, -4 },
              { 32687, 10, -4 },
              { 43548, 10, -4 },
              { -64312, 10, -4 },
              { 5879, 10, -4 },
              { -4345, 10, -4 },
              { -7866, 10, -4 },
              { -17135, 10, -4 },
              { -20996, 10, -4 },
              { 29632, 10, -4 },
              { 12475, 10, -4 },
              { -40282, 10, -4 },
              { -43897, 10, -4 },
              { -61931, 10, -4 },
              { -49935, 10, -4 },
              { 50781, 10, -4 },
              { 33457, 10, -4 },
              { -65125, 10, -4 },
              { -7395, 10, -3 },
              { -61736, 10, -4 }
            },
            y {
              { -19618, 10, -4 },
              { -1581, 10, -4 },
              { -7558, 10, -4 },
              { 31174, 10, -4 },
              { 10653, 10, -4 },
              { 1796, 10, -4 },
              { 7385, 10, -4 },
              { 3027, 10, -4 },
              { 6536, 10, -4 },
              { -7489, 10, -4 },
              { 3069, 10, -4 },
              { 22141, 10, -4 },
              { -6759, 10, -4 },
              { -471, 10, -4 },
              { -14497, 10, -4 },
              { -10989, 10, -4 },
              { -1682, 10, -3 },
              { 14528, 10, -4 },
              { -8187, 10, -4 },
              { 142, 10, -4 },
              { 8423, 10, -4 },
              { 17213, 10, -4 },
              { 14719, 10, -4 },
              { -10361, 10, -4 },
              { 3982, 10, -4 },
              { 12885, 10, -4 },
              { -344, 10, -3 },
              { -16682, 10, -4 },
              { 2378, 10, -4 },
              { -22642, 10, -4 },
              { -16995, 10, -4 },
              { -13745, 10, -4 },
              { -26875, 10, -4 }
            },
            z {
              { -1634, 10, -4 },
              { 4769, 10, -4 },
              { -6726, 10, -4 },
              { -13567, 10, -4 },
              { 3027, 10, -4 },
              { 772, 10, -4 },
              { 7253, 10, -4 },
              { 1863, 10, -4 },
              { 988, 10, -3 },
              { -7229, 10, -4 },
              { 1057, 10, -3 },
              { -6283, 10, -4 },
              { 7387, 10, -4 },
              { 8808, 10, -4 },
              { -8302, 10, -4 },
              { -282, 10, -4 },
              { -10306, 10, -4 },
              { 13294, 10, -4 },
              { 5073, 10, -4 },
              { -9922, 10, -4 },
              { 18068, 10, -4 },
              { 304, 10, -3 },
              { 16992, 10, -4 },
              { -13739, 10, -4 },
              { 21423, 10, -4 },
              { 6341, 10, -4 },
              { 11997, 10, -4 },
              { 11232, 10, -4 },
              { 15114, 10, -4 },
              { -1546, 10, -3 },
              { -21207, 10, -4 },
              { -6135, 10, -4 },
              { -684, 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 "03637D6F00000001"
              },
              {
                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 { 366785, 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 { 20302, 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 {
                  "100836 57 9583512118662677682",
                  "12555020 224 18261109699599858067",
                  "12596602 18 16988843873607583811",
                  "12616971 3 18340498854609504769",
                  "12892183 10 15984547680922341506",
                  "13464513 79 18412829071232530322",
                  "13533116 47 18201435938989125065",
                  "13862211 1 18410573955308817426",
                  "14178000 29 18408327678685651964",
                  "14251764 75 11814170595815993234",
                  "14252887 29 18411423895150504936",
                  "14366163 111 12179840606676582015",
                  "15183329 4 15285352895455085303",
                  "15188451 53 17846774118612810495",
                  "15848700 24 18333452032114018344",
                  "17539 30 18043246829899951140",
                  "1813 80 18408328765481209116",
                  "18222031 100 18334574646444596192",
                  "19784866 34 9583518702952978885",
                  "20028762 73 17917990572632818502",
                  "20369508 70 17676482890930723417",
                  "20645477 70 18115031934559538017",
                  "20871999 31 17458628865290996101",
                  "212847 35 8502654788305220870",
                  "21637258 2 18261388906606710162",
                  "22224240 67 18129934685398167650",
                  "23402539 116 18335703784545711921",
                  "23559900 14 18187930654924266425",
                  "2916195 48 8646470904664989038",
                  "32948 21 15791722010623002249",
                  "42 15 17917716781646998633",
                  "465052 167 18131635560956279158",
                  "636775 8 17627525844196390582",
                  "7495541 125 16200144430765509427",
                  "9841814 1 17749104534544892568",
                  "9971528 1 18409166640512484881"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 335, 10, 0 },
                  { 1411, 10, -2 },
                  { 222, 10, -2 },
                  { 113, 10, -2 },
                  { 1634, 10, -2 },
                  { 108, 10, -2 },
                  { 9, 10, -2 },
                  { -1203, 10, -2 },
                  { 6, 10, -2 },
                  { -81, 10, -2 },
                  { 115, 10, -2 },
                  { 39, 10, -2 },
                  { 28, 10, -2 },
                  { -48, 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 { 660708, 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 { 1993, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              7,
              152,
              153,
              124,
              24,
              89,
              61,
              184,
              84,
              99,
              35,
              22,
              102,
              3,
              143,
              88,
              26,
              23,
              98,
              113,
              4,
              78,
              180,
              133,
              174,
              114,
              53,
              62,
              79,
              18,
              111,
              131,
              36,
              120,
              80,
              75,
              126,
              68,
              171,
              146,
              6,
              13,
              123,
              54,
              8,
              20,
              81,
              37,
              93,
              63,
              73,
              5,
              90,
              122,
              108,
              127,
              159,
              181,
              87,
              71,
              43,
              39,
              48,
              46,
              117,
              179,
              33,
              107,
              139,
              74,
              185,
              12,
              92,
              51,
              119,
              25,
              145,
              86,
              154,
              52,
              137,
              50,
              49,
              2,
              72,
              95,
              175,
              44,
              69,
              57,
              172,
              58,
              76,
              66,
              41,
              85,
              16,
              115,
              167,
              103,
              100,
              162,
              142,
              47,
              135,
              161,
              27,
              83,
              65,
              158,
              118,
              32,
              28,
              177,
              42,
              141,
              138,
              17,
              15,
              134,
              19,
              149,
              136,
              106,
              67,
              169,
              155,
              40,
              96,
              182,
              56,
              116,
              132,
              156,
              14,
              176,
              147,
              183,
              11,
              121,
              109,
              165,
              130,
              101,
              70,
              34,
              31,
              55,
              105,
              178,
              45,
              77,
              60,
              173,
              170,
              21,
              144,
              91,
              150,
              164,
              59,
              166,
              140,
              128,
              10,
              104,
              30,
              29,
              9,
              129,
              148,
              64,
              112,
              125,
              157,
              163,
              94,
              151,
              82,
              97,
              160,
              38,
              168,
              110
            }
          }
        }
      }
    },
    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 {
          "20",
          "1 -0.18",
          "10 -0.15",
          "11 0.28",
          "12 0.36",
          "13 0.28",
          "14 -0.15",
          "15 -0.15",
          "16 0.18",
          "17 0.28",
          "2 -0.56",
          "23 0.15",
          "24 0.15",
          "29 0.15",
          "3 -0.56",
          "30 0.15",
          "4 -0.56",
          "5 0.34",
          "7 0.28",
          "8 -0.14",
          "9 -0.15"
        }
      },
      {
        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 { 7, 10, 0 }
      },
      {
        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 {
          "4",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 8 9 10 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 1
    }
  }
}