PC-Compounds ::= {
  {
    id {
      id cid 69254411
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        13,
        13,
        14,
        14,
        15,
        16
      },
      aid2 {
        15,
        11,
        9,
        10,
        25,
        11,
        12,
        26,
        6,
        7,
        8,
        11,
        9,
        17,
        18,
        10,
        19,
        20,
        12,
        13,
        21,
        22,
        23,
        24,
        14,
        15,
        27,
        16,
        28,
        16,
        29
      },
      order {
        single,
        double,
        single,
        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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 40092, 10, -4 },
              { -22173, 10, -4 },
              { -334, 10, -2 },
              { 1187, 10, -4 },
              { -8574, 10, -4 },
              { -14289, 10, -4 },
              { -14287, 10, -4 },
              { 658, 10, -3 },
              { -29433, 10, -4 },
              { -29432, 10, -4 },
              { -11231, 10, -4 },
              { 11623, 10, -4 },
              { 15255, 10, -4 },
              { 25153, 10, -4 },
              { 29011, 10, -4 },
              { 33918, 10, -4 },
              { -9583, 10, -4 },
              { -11927, 10, -4 },
              { -11924, 10, -4 },
              { -9582, 10, -4 },
              { -34712, 10, -4 },
              { -32678, 10, -4 },
              { -32677, 10, -4 },
              { -3471, 10, -3 },
              { -28831, 10, -4 },
              { 2524, 10, -4 },
              { 11417, 10, -4 },
              { 28898, 10, -4 },
              { 4463, 10, -3 }
            },
            y {
              { -21989, 10, -4 },
              { 20633, 10, -4 },
              { -16012, 10, -4 },
              { 21602, 10, -4 },
              { -173, 10, -4 },
              { -664, 10, -3 },
              { -6641, 10, -4 },
              { -52, 10, -3 },
              { -8707, 10, -4 },
              { -8708, 10, -4 },
              { 1519, 10, -3 },
              { 12461, 10, -4 },
              { -1132, 10, -3 },
              { 15237, 10, -4 },
              { -8794, 10, -4 },
              { 4381, 10, -4 },
              { -16426, 10, -4 },
              { -559, 10, -4 },
              { -562, 10, -4 },
              { -16428, 10, -4 },
              { 884, 10, -4 },
              { -14404, 10, -4 },
              { -14404, 10, -4 },
              { 884, 10, -4 },
              { -25134, 10, -4 },
              { 31645, 10, -4 },
              { -21474, 10, -4 },
              { 2541, 10, -3 },
              { 626, 10, -3 }
            },
            z {
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -12732, 10, -4 },
              { 12732, 10, -4 },
              { -1, 10, -4 },
              { -12035, 10, -4 },
              { 12035, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { -14393, 10, -4 },
              { -21562, 10, -4 },
              { 21562, 10, -4 },
              { 14392, 10, -4 },
              { -12511, 10, -4 },
              { -20816, 10, -4 },
              { 20817, 10, -4 },
              { 12512, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { 1, 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 "0420BD0B00000001"
              },
              {
                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 { 376019, 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 { 35613, 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 {
                  "10618630 7 18408888446906209742",
                  "10967382 1 18194401319276084420",
                  "11578080 2 17344880058397686753",
                  "11769659 78 18413386527585059346",
                  "12932764 1 17989207070698106768",
                  "13140716 1 18340488842365783912",
                  "13296908 3 18410854335231943102",
                  "13583140 156 13758076255612428446",
                  "14576447 43 17912353526988291407",
                  "15375462 189 18059580251318362498",
                  "16945 1 18266458900397715300",
                  "18186145 218 17676475138588405623",
                  "200 152 18343011216260027119",
                  "20201158 50 18114740559139975483",
                  "20645477 70 18337379521881845174",
                  "20871998 184 18201440216370317916",
                  "21501502 16 18410016507271506864",
                  "21501925 9 18337379492491871962",
                  "21524375 3 17833833768180541689",
                  "22445834 79 18129950090644244915",
                  "2334 1 18410575085000903392",
                  "23388829 49 18270682102853129421",
                  "23463225 33 18413673512983627470",
                  "23526113 38 18042669767047289995",
                  "23559900 14 18123182399988307698",
                  "2748010 2 18411411791895994604",
                  "5104073 3 18340200787915660914",
                  "69090 78 18269271258116139761",
                  "77492 1 17631459019391743239",
                  "81228 2 18260540091640161953",
                  "8809292 202 18190185585626542442"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 31531, 10, -2 },
                  { 603, 10, -2 },
                  { 221, 10, -2 },
                  { 1, 10, 0 },
                  { 229, 10, -2 },
                  { 53, 10, -2 },
                  { 0, 10, 0 },
                  { -322, 10, -2 },
                  { 0, 10, 0 },
                  { 58, 10, -2 },
                  { 0, 10, 0 },
                  { -86, 10, -2 },
                  { -31, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 680178, 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 { 1742, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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 {
          "19",
          "1 -0.18",
          "10 0.27",
          "11 0.57",
          "12 0.12",
          "13 -0.15",
          "14 -0.15",
          "15 0.18",
          "16 -0.15",
          "2 -0.57",
          "25 0.36",
          "26 0.37",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.9",
          "4 -0.55",
          "5 0.2",
          "8 -0.14",
          "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 { 12, 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 {
          "7",
          "1 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "1 4 donor",
          "5 4 5 8 11 12 rings",
          "6 3 5 6 7 9 10 rings",
          "6 8 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}