PC-Compounds ::= {
  {
    id {
      id cid 68224539
    },
    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,
        43
      },
      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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        11,
        16,
        43,
        13,
        17,
        8,
        13,
        26,
        14,
        17,
        21,
        8,
        9,
        10,
        24,
        11,
        25,
        27,
        28,
        29,
        30,
        31,
        32,
        18,
        13,
        16,
        17,
        15,
        19,
        16,
        20,
        33,
        34,
        35,
        22,
        36,
        23,
        37,
        38,
        39,
        40,
        23,
        41,
        42
      },
      order {
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 7,
        bottom 11,
        below 25,
        parity clockwise,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 32401, 10, -4 },
              { -3689, 10, -4 },
              { 14415, 10, -4 },
              { -4928, 10, -4 },
              { 19, 10, -1 },
              { -24405, 10, -4 },
              { 40768, 10, -4 },
              { 33376, 10, -4 },
              { 3514, 10, -3 },
              { 40522, 10, -4 },
              { 37913, 10, -4 },
              { -3411, 10, -4 },
              { 10887, 10, -4 },
              { -31042, 10, -4 },
              { -23838, 10, -4 },
              { -9604, 10, -4 },
              { -10935, 10, -4 },
              { 49321, 10, -4 },
              { -44636, 10, -4 },
              { -30406, 10, -4 },
              { -31983, 10, -4 },
              { -5099, 10, -3 },
              { -43876, 10, -4 },
              { 51318, 10, -4 },
              { 35637, 10, -4 },
              { 14843, 10, -4 },
              { 41162, 10, -4 },
              { 35364, 10, -4 },
              { 24843, 10, -4 },
              { 46763, 10, -4 },
              { 4441, 10, -3 },
              { 30389, 10, -4 },
              { 57917, 10, -4 },
              { 52243, 10, -4 },
              { 46166, 10, -4 },
              { -50627, 10, -4 },
              { -25158, 10, -4 },
              { -35691, 10, -4 },
              { -40278, 10, -4 },
              { -25755, 10, -4 },
              { -61486, 10, -4 },
              { -4877, 10, -3 },
              { 5579, 10, -4 }
            },
            y {
              { 22817, 10, -4 },
              { 1968, 10, -3 },
              { -12122, 10, -4 },
              { -27625, 10, -4 },
              { 1793, 10, -4 },
              { -15605, 10, -4 },
              { -864, 10, -3 },
              { 2332, 10, -4 },
              { -991, 10, -3 },
              { -22312, 10, -4 },
              { 16341, 10, -4 },
              { -4343, 10, -4 },
              { -5405, 10, -4 },
              { -2954, 10, -4 },
              { 8635, 10, -4 },
              { 7604, 10, -4 },
              { -16858, 10, -4 },
              { 22244, 10, -4 },
              { -1806, 10, -4 },
              { 21092, 10, -4 },
              { -27635, 10, -4 },
              { 1061, 10, -3 },
              { 22065, 10, -4 },
              { -5724, 10, -4 },
              { 1225, 10, -4 },
              { 6778, 10, -4 },
              { -16968, 10, -4 },
              { -33, 10, -3 },
              { -13639, 10, -4 },
              { -29482, 10, -4 },
              { -21578, 10, -4 },
              { -2642, 10, -3 },
              { 15507, 10, -4 },
              { 31836, 10, -4 },
              { 23841, 10, -4 },
              { -1048, 10, -3 },
              { 30289, 10, -4 },
              { -26825, 10, -4 },
              { -28844, 10, -4 },
              { -36605, 10, -4 },
              { 11296, 10, -4 },
              { 31758, 10, -4 },
              { 1811, 10, -3 }
            },
            z {
              { -11122, 10, -4 },
              { 8222, 10, -4 },
              { 18472, 10, -4 },
              { 2154, 10, -4 },
              { 332, 10, -4 },
              { -1558, 10, -4 },
              { -6131, 10, -4 },
              { 1754, 10, -4 },
              { -20322, 10, -4 },
              { 779, 10, -4 },
              { -2217, 10, -4 },
              { 53, 10, -2 },
              { 8856, 10, -4 },
              { -1822, 10, -4 },
              { 1467, 10, -4 },
              { 5129, 10, -4 },
              { 1844, 10, -4 },
              { 5679, 10, -4 },
              { -5295, 10, -4 },
              { 1205, 10, -4 },
              { -4969, 10, -4 },
              { -5504, 10, -4 },
              { -2252, 10, -4 },
              { -7003, 10, -4 },
              { 12437, 10, -4 },
              { -7493, 10, -4 },
              { -26155, 10, -4 },
              { -25608, 10, -4 },
              { -20358, 10, -4 },
              { -4664, 10, -4 },
              { 10987, 10, -4 },
              { 1245, 10, -4 },
              { 5355, 10, -4 },
              { 1316, 10, -4 },
              { 16018, 10, -4 },
              { -7917, 10, -4 },
              { 369, 10, -3 },
              { -15235, 10, -4 },
              { 2068, 10, -4 },
              { -4365, 10, -4 },
              { -8209, 10, -4 },
              { -2398, 10, -4 },
              { 10676, 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 "0411061B00000001"
              },
              {
                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 { 629758, 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 { 40621, 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 {
                  "10411042 1 17400920194417594315",
                  "10498660 4 18409445886479971765",
                  "11405975 8 18411420592246898530",
                  "12173636 292 18410007762659888423",
                  "12236239 1 17967812704593677922",
                  "12670546 177 18343302569555991220",
                  "12916748 109 18335704961704354667",
                  "13583140 156 17604159129300580985",
                  "14790565 3 18269844125429129521",
                  "15196674 1 18411135835904513545",
                  "15420108 30 16686831922740223640",
                  "17492 89 18410577314184590158",
                  "17959699 21 18335138695788618164",
                  "1813 80 13398628342381340570",
                  "18186145 218 18260825969105479108",
                  "19862831 5 18412264999743888673",
                  "20645477 70 17632584838100272718",
                  "20715895 44 18339637819991539981",
                  "20871999 31 18270112543329960055",
                  "21033648 29 16153702073236175285",
                  "21859007 373 17679842848516242356",
                  "23227448 37 18336546105237521621",
                  "23366157 5 17756143389364620883",
                  "23402539 116 18271237214638629892",
                  "23557571 272 18270405026381547392",
                  "23558518 356 18115031925605989850",
                  "23559900 14 18272368647006817994",
                  "2748010 2 17980177993386349275",
                  "2838139 119 16807543147152358661",
                  "3004659 81 18412825755401512324",
                  "3545911 37 18411984684904505740",
                  "474 4 17676489492490687764",
                  "4990 188 18059855004666018991",
                  "5104073 3 18408323284849459578",
                  "5283173 99 18412824689959842792",
                  "633830 44 17603590737634222474",
                  "67856867 119 18410566319473695624",
                  "9709674 26 18340213006776149646",
                  "9981440 41 17901389219180813232"
                }
              },
              {
                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 },
                  { 1066, 10, -2 },
                  { 303, 10, -2 },
                  { 111, 10, -2 },
                  { 104, 10, -2 },
                  { 38, 10, -2 },
                  { 16, 10, -2 },
                  { -372, 10, -2 },
                  { 268, 10, -2 },
                  { 6, 10, -2 },
                  { 7, 10, -2 },
                  { 97, 10, -2 },
                  { 19, 10, -2 },
                  { 13, 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 { 928086, 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 { 2455, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              8,
              4,
              17,
              14,
              12,
              21,
              5,
              11,
              23,
              20,
              18,
              28,
              26,
              30,
              22,
              7,
              2,
              9,
              24,
              6,
              3,
              29,
              16,
              27,
              25,
              19,
              10,
              13,
              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 {
          "26",
          "1 -0.57",
          "11 0.45",
          "12 0.03",
          "13 0.62",
          "14 0.12",
          "15 0.03",
          "16 0.05",
          "17 0.62",
          "18 0.06",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 0.3",
          "22 -0.15",
          "23 -0.15",
          "26 0.37",
          "3 -0.57",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "41 0.15",
          "42 0.15",
          "43 0.45",
          "5 -0.73",
          "6 -0.48",
          "8 0.36"
        }
      },
      {
        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 { 5, 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 {
          "8",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "3 7 9 10 hydrophobe",
          "6 14 15 19 20 22 23 rings",
          "6 6 12 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 21
    }
  }
}