PC-Compounds ::= {
  {
    id {
      id cid 2250116
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        8,
        10,
        17,
        23,
        13,
        34,
        6,
        8,
        9,
        10,
        24,
        8,
        10,
        11,
        14,
        15,
        12,
        25,
        13,
        16,
        17,
        20,
        26,
        21,
        27,
        18,
        28,
        19,
        19,
        29,
        30,
        22,
        31,
        22,
        32,
        33,
        35,
        36,
        37
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 8,
        lbottom 10,
        right 11,
        rtop 12,
        rbottom 25,
        parity same,
        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
        },
        conformers {
          {
            x {
              { -1773, 10, -4 },
              { -8301, 10, -4 },
              { 45557, 10, -4 },
              { 26626, 10, -4 },
              { -20694, 10, -4 },
              { -22322, 10, -4 },
              { -448, 10, -4 },
              { -7151, 10, -4 },
              { -30967, 10, -4 },
              { -10384, 10, -4 },
              { 12802, 10, -4 },
              { 22857, 10, -4 },
              { 29454, 10, -4 },
              { -28242, 10, -4 },
              { -44172, 10, -4 },
              { 25846, 10, -4 },
              { 39038, 10, -4 },
              { 35432, 10, -4 },
              { 42028, 10, -4 },
              { -38582, 10, -4 },
              { -54511, 10, -4 },
              { -51716, 10, -4 },
              { 39624, 10, -4 },
              { -31422, 10, -4 },
              { 16762, 10, -4 },
              { -18424, 10, -4 },
              { -46857, 10, -4 },
              { 20799, 10, -4 },
              { 3776, 10, -3 },
              { 49488, 10, -4 },
              { -36423, 10, -4 },
              { -64741, 10, -4 },
              { -59767, 10, -4 },
              { 20043, 10, -4 },
              { 39075, 10, -4 },
              { 29627, 10, -4 },
              { 45905, 10, -4 }
            },
            y {
              { -7348, 10, -4 },
              { 38503, 10, -4 },
              { -15269, 10, -4 },
              { 3588, 10, -4 },
              { 6076, 10, -4 },
              { 19712, 10, -4 },
              { 16339, 10, -4 },
              { 3217, 10, -4 },
              { -3211, 10, -4 },
              { 267, 10, -2 },
              { 18452, 10, -4 },
              { 8425, 10, -4 },
              { 131, 10, -3 },
              { -1661, 10, -3 },
              { 713, 10, -4 },
              { 5989, 10, -4 },
              { -8242, 10, -4 },
              { -3563, 10, -4 },
              { -10678, 10, -4 },
              { -25959, 10, -4 },
              { -8636, 10, -4 },
              { -21972, 10, -4 },
              { -27536, 10, -4 },
              { 23673, 10, -4 },
              { 28475, 10, -4 },
              { -2061, 10, -3 },
              { 10958, 10, -4 },
              { 11444, 10, -4 },
              { -5462, 10, -4 },
              { -181, 10, -2 },
              { -36349, 10, -4 },
              { -554, 10, -3 },
              { -29251, 10, -4 },
              { 10646, 10, -4 },
              { -3459, 10, -3 },
              { -25784, 10, -4 },
              { -31871, 10, -4 }
            },
            z {
              { -4572, 10, -4 },
              { 5286, 10, -4 },
              { 11742, 10, -4 },
              { 18601, 10, -4 },
              { 496, 10, -4 },
              { 339, 10, -3 },
              { -74, 10, -4 },
              { -1802, 10, -4 },
              { -17, 10, -4 },
              { 3233, 10, -4 },
              { -1322, 10, -4 },
              { -4578, 10, -4 },
              { 5444, 10, -4 },
              { -3005, 10, -4 },
              { 2457, 10, -4 },
              { -17984, 10, -4 },
              { 206, 10, -3 },
              { -21366, 10, -4 },
              { -11344, 10, -4 },
              { -3512, 10, -4 },
              { 195, 10, -3 },
              { -1034, 10, -4 },
              { 15952, 10, -4 },
              { 533, 10, -3 },
              { 169, 10, -4 },
              { -5058, 10, -4 },
              { 4821, 10, -4 },
              { -25923, 10, -4 },
              { -31803, 10, -4 },
              { -14055, 10, -4 },
              { -5836, 10, -4 },
              { 3879, 10, -4 },
              { -1428, 10, -4 },
              { 19585, 10, -4 },
              { 7598, 10, -4 },
              { 20052, 10, -4 },
              { 23782, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0022558400000001"
              },
              {
                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 { 87643, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 40597, 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 {
                  "10622 236 17751345201856152874",
                  "10763959 59 11959194994028512738",
                  "10928967 22 18337120071840631475",
                  "11578080 2 17822833313728139900",
                  "11720765 8 13047593841146134360",
                  "11796584 16 18411985723748326655",
                  "12363563 72 18341621455158537637",
                  "12403259 118 11239730630056687631",
                  "12549972 3 16340615631227307328",
                  "12553582 1 18412833503396089287",
                  "12788726 201 18337967709104938272",
                  "13009979 54 18189899712951441250",
                  "13140716 1 18343865506883629585",
                  "14178342 30 18196370312847309614",
                  "14848178 96 8358000860896074983",
                  "15042514 8 18340207367410308385",
                  "15342816 4 18410582815825940140",
                  "15537594 2 18262252074389065003",
                  "15664445 248 18123477334654519892",
                  "15842332 3 18043272157828211844",
                  "15885798 251 18341898515030395021",
                  "16752209 62 18261672588890538745",
                  "1813 80 18339928211710610997",
                  "18222031 100 18201722907397701871",
                  "20403669 9 18342741831853806999",
                  "21033648 29 16487258746870026779",
                  "21250096 35 18409728499717974347",
                  "23366157 5 17975978983970588909",
                  "23503958 8 18265605482032685498",
                  "23557571 272 17845663533894590500",
                  "23559900 14 18130518495164025493",
                  "238 59 15140675861121413088",
                  "239999 70 18200039563791136452",
                  "25222932 49 18123750026253954838",
                  "2838139 119 9365331663505190258",
                  "3004659 81 18261398866134560526",
                  "314173 41 18267592479769120557",
                  "335352 9 18413394246437986093",
                  "3680242 22 18409455778143472403",
                  "463206 1 18334291019610948363",
                  "5104073 3 18129390465844824499",
                  "7164475 11 18187080616239912804",
                  "7970288 3 18410008849192558427",
                  "960060 61 17603586369547091615",
                  "9709674 26 17980204407293113127",
                  "9841814 1 18269842071695672777"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 43989, 10, -2 },
                  { 1093, 10, -2 },
                  { 316, 10, -2 },
                  { 136, 10, -2 },
                  { 595, 10, -2 },
                  { 128, 10, -2 },
                  { 2, 10, -1 },
                  { -921, 10, -2 },
                  { -15, 10, -2 },
                  { 1, 10, 0 },
                  { -95, 10, -2 },
                  { -235, 10, -2 },
                  { -41, 10, -2 },
                  { -142, 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 { 964938, 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 { 2374, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              2,
              3
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 -0.57",
          "10 0.62",
          "11 -0.18",
          "12 0.03",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.08",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.28",
          "24 0.37",
          "25 0.15",
          "26 0.15",
          "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 0.45",
          "4 -0.53",
          "5 -0.18",
          "6 -0.43",
          "7 0.03",
          "8 0.62",
          "9 0.12"
        }
      },
      {
        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 { 34, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 6 donor",
          "5 5 6 7 8 10 rings",
          "6 12 13 16 17 18 19 rings",
          "6 9 14 15 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 11
    }
  }
}