PC-Compounds ::= {
  {
    id {
      id cid 54678425
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        8,
        14,
        11,
        36,
        21,
        25,
        22,
        26,
        12,
        14,
        11,
        12,
        14,
        9,
        13,
        15,
        16,
        11,
        17,
        18,
        13,
        27,
        19,
        28,
        20,
        29,
        23,
        30,
        24,
        31,
        21,
        32,
        21,
        33,
        23,
        24,
        34,
        35,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 12,
        lbottom 14,
        right 11,
        rtop 10,
        rbottom 2,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 8567, 10, -4 },
              { -25782, 10, -4 },
              { 71264, 10, -4 },
              { -62995, 10, -4 },
              { -1406, 10, -4 },
              { -13053, 10, -4 },
              { -857, 10, -3 },
              { 18366, 10, -4 },
              { 32237, 10, -4 },
              { -32445, 10, -4 },
              { -21572, 10, -4 },
              { 143, 10, -3 },
              { 15477, 10, -4 },
              { -4854, 10, -4 },
              { 36653, 10, -4 },
              { 40936, 10, -4 },
              { -37614, 10, -4 },
              { -37548, 10, -4 },
              { 49766, 10, -4 },
              { 5405, 10, -3 },
              { 58465, 10, -4 },
              { -52982, 10, -4 },
              { -47881, 10, -4 },
              { -47815, 10, -4 },
              { 75117, 10, -4 },
              { -6781, 10, -3 },
              { 23143, 10, -4 },
              { 29998, 10, -4 },
              { 37667, 10, -4 },
              { -33731, 10, -4 },
              { -33621, 10, -4 },
              { 52539, 10, -4 },
              { 60779, 10, -4 },
              { -51426, 10, -4 },
              { -51747, 10, -4 },
              { -18309, 10, -4 },
              { 69347, 10, -4 },
              { 74636, 10, -4 },
              { 85592, 10, -4 },
              { -75742, 10, -4 },
              { -60009, 10, -4 },
              { -72325, 10, -4 }
            },
            y {
              { 387, 10, -3 },
              { -28864, 10, -4 },
              { 12782, 10, -4 },
              { 21644, 10, -4 },
              { -35199, 10, -4 },
              { 10434, 10, -4 },
              { -12677, 10, -4 },
              { -6191, 10, -4 },
              { -1202, 10, -4 },
              { -6068, 10, -4 },
              { -15903, 10, -4 },
              { -23445, 10, -4 },
              { -19087, 10, -4 },
              { 1443, 10, -4 },
              { 8495, 10, -4 },
              { -6195, 10, -4 },
              { 548, 10, -4 },
              { -3373, 10, -4 },
              { 13196, 10, -4 },
              { -1494, 10, -4 },
              { 8202, 10, -4 },
              { 12553, 10, -4 },
              { 9858, 10, -4 },
              { 5937, 10, -4 },
              { 22696, 10, -4 },
              { 28041, 10, -4 },
              { -26648, 10, -4 },
              { 12467, 10, -4 },
              { -13722, 10, -4 },
              { -1456, 10, -4 },
              { -8451, 10, -4 },
              { 20722, 10, -4 },
              { -5414, 10, -4 },
              { 14632, 10, -4 },
              { 7997, 10, -4 },
              { -34852, 10, -4 },
              { 31923, 10, -4 },
              { 18847, 10, -4 },
              { 25185, 10, -4 },
              { 34938, 10, -4 },
              { 34062, 10, -4 },
              { 20847, 10, -4 }
            },
            z {
              { -1554, 10, -4 },
              { 394, 10, -3 },
              { -2755, 10, -4 },
              { -4673, 10, -4 },
              { 4886, 10, -4 },
              { -2615, 10, -4 },
              { 1132, 10, -4 },
              { 35, 10, -4 },
              { -704, 10, -4 },
              { -26, 10, -4 },
              { 162, 10, -3 },
              { 2927, 10, -4 },
              { 2209, 10, -4 },
              { -1159, 10, -4 },
              { 8298, 10, -4 },
              { -10399, 10, -4 },
              { 11113, 10, -4 },
              { -12726, 10, -4 },
              { 7608, 10, -4 },
              { -11089, 10, -4 },
              { -2085, 10, -4 },
              { -3146, 10, -4 },
              { 9554, 10, -4 },
              { -14286, 10, -4 },
              { 6757, 10, -4 },
              { 7138, 10, -4 },
              { 3519, 10, -4 },
              { 15926, 10, -4 },
              { -17533, 10, -4 },
              { 21072, 10, -4 },
              { -21503, 10, -4 },
              { 1491, 10, -3 },
              { -18667, 10, -4 },
              { 18625, 10, -4 },
              { -24204, 10, -4 },
              { 527, 10, -3 },
              { 5513, 10, -4 },
              { 17, 10, -1 },
              { 4767, 10, -4 },
              { 4074, 10, -4 },
              { 11918, 10, -4 },
              { 14055, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342539900000001"
              },
              {
                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 { 1097912, 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 { 40598, 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 {
                  "10 15 18113059329121394105",
                  "10006869 2 18265606581080355477",
                  "10411042 1 17616254023648290955",
                  "105312 117 18407760356529649319",
                  "10835480 77 18272087258235694232",
                  "11578821 258 18194118754391979212",
                  "12236239 1 18059570223450616277",
                  "12293681 160 18059857242407394955",
                  "12390115 104 18409737270125952731",
                  "12403259 118 17677062337974711215",
                  "12596602 18 12757151268399057740",
                  "13668630 136 10663813070862541477",
                  "13690498 29 16987984142115323959",
                  "13782708 43 12462989027722460181",
                  "14123256 34 10375868593239766876",
                  "14556957 393 14907911521448385256",
                  "14790565 3 18266744575979094057",
                  "14950920 106 14634874179525369341",
                  "15183329 4 16558752295337023860",
                  "15188451 53 11819285460020959933",
                  "15778101 99 18409168826476563746",
                  "1601671 61 18113337509567862916",
                  "17780758 139 12396288254018390047",
                  "18222031 100 12391510875958773194",
                  "18608769 82 18339365279491200243",
                  "18927931 339 9799421026459386459",
                  "19784866 34 18408882906704801235",
                  "20281389 69 18260829310763965656",
                  "20505436 4 18130223758383579983",
                  "20554085 129 18059559292537789786",
                  "21033648 29 18259992569303680794",
                  "21150785 3 16988840609353018412",
                  "21236236 1 18337953510038483783",
                  "21279426 13 18342749498623780798",
                  "21424621 283 18411420579177549177",
                  "23559900 14 18341337760401478062",
                  "270888 7 18410291381031014297",
                  "2748736 6 18410288125351189632",
                  "2838139 119 18201996659706982240",
                  "293599 30 18408324375834598311",
                  "312425 54 12468909854455798989",
                  "34934 24 18408318874097725019",
                  "350125 39 18189333468695228994",
                  "4073 2 18409732906718663890",
                  "465052 167 7781514824420516176",
                  "5104073 3 18040996232661063979",
                  "5385378 56 18188491259451185923",
                  "543368 44 18343018879098984997",
                  "5758199 1 18410294684108979601",
                  "59682541 52 17274549715727922390",
                  "6327066 14 18409444770057409429",
                  "636775 72 18342171211289995856",
                  "7226269 152 18343022202739196512",
                  "77188 2 17040077009595172275"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 49985, 10, -2 },
                  { 1815, 10, -2 },
                  { 281, 10, -2 },
                  { 106, 10, -2 },
                  { 1091, 10, -2 },
                  { 108, 10, -2 },
                  { 16, 10, -2 },
                  { -1843, 10, -2 },
                  { 58, 10, -2 },
                  { -176, 10, -2 },
                  { -77, 10, -2 },
                  { -43, 10, -2 },
                  { -11, 10, -2 },
                  { 58, 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 { 1096109, 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 { 2682, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              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 {
          "36",
          "1 -0.23",
          "10 0.03",
          "11 0.05",
          "12 0.54",
          "13 -0.14",
          "14 0.71",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 0.08",
          "22 0.08",
          "23 -0.15",
          "24 -0.15",
          "25 0.28",
          "26 0.28",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.45",
          "4 -0.36",
          "5 -0.57",
          "6 -0.57",
          "7 0.03",
          "8 0.05",
          "9 0.03"
        }
      },
      {
        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 { 42, 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 {
          "8",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "6 1 7 8 12 13 14 rings",
          "6 10 17 18 22 23 24 rings",
          "6 9 15 16 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}