PC-Compounds ::= {
  {
    id {
      id cid 69731594
    },
    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,
        44
      },
      element {
        f,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        21,
        6,
        10,
        17,
        22,
        23,
        44,
        23,
        8,
        11,
        12,
        8,
        9,
        13,
        24,
        10,
        14,
        16,
        25,
        26,
        27,
        28,
        29,
        30,
        18,
        31,
        32,
        15,
        33,
        17,
        19,
        17,
        34,
        35,
        36,
        37,
        20,
        21,
        38,
        39,
        40,
        23,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 19,
        ltop 15,
        lbottom 20,
        right 21,
        rtop 1,
        rbottom 23,
        parity any,
        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,
          43,
          44
        },
        conformers {
          {
            x {
              { 30654, 10, -4 },
              { -29314, 10, -4 },
              { 16716, 10, -4 },
              { 55226, 10, -4 },
              { 5068, 10, -3 },
              { -40807, 10, -4 },
              { -25634, 10, -4 },
              { -37914, 10, -4 },
              { -14417, 10, -4 },
              { -16901, 10, -4 },
              { -49367, 10, -4 },
              { -48437, 10, -4 },
              { -23338, 10, -4 },
              { -1137, 10, -4 },
              { 9333, 10, -4 },
              { -6399, 10, -4 },
              { 6703, 10, -4 },
              { -23818, 10, -4 },
              { 22941, 10, -4 },
              { 25238, 10, -4 },
              { 32984, 10, -4 },
              { 20075, 10, -4 },
              { 46938, 10, -4 },
              { -46468, 10, -4 },
              { -58788, 10, -4 },
              { -43954, 10, -4 },
              { -51717, 10, -4 },
              { -42332, 10, -4 },
              { -57818, 10, -4 },
              { -50767, 10, -4 },
              { -31233, 10, -4 },
              { -14064, 10, -4 },
              { 1241, 10, -4 },
              { -848, 10, -3 },
              { -15906, 10, -4 },
              { -22465, 10, -4 },
              { -3344, 10, -3 },
              { 24131, 10, -4 },
              { 18074, 10, -4 },
              { 35139, 10, -4 },
              { 28475, 10, -4 },
              { 23087, 10, -4 },
              { 11606, 10, -4 },
              { 6462, 10, -3 }
            },
            y {
              { -6755, 10, -4 },
              { -14957, 10, -4 },
              { -23049, 10, -4 },
              { -2981, 10, -4 },
              { 17119, 10, -4 },
              { -6372, 10, -4 },
              { 13699, 10, -4 },
              { 8399, 10, -4 },
              { 4394, 10, -4 },
              { -9372, 10, -4 },
              { -908, 10, -3 },
              { -10821, 10, -4 },
              { 28483, 10, -4 },
              { 8798, 10, -4 },
              { -299, 10, -4 },
              { -18478, 10, -4 },
              { -13943, 10, -4 },
              { 35093, 10, -4 },
              { 4757, 10, -4 },
              { 14046, 10, -4 },
              { 1578, 10, -4 },
              { -26681, 10, -4 },
              { 6425, 10, -4 },
              { 1501, 10, -3 },
              { -349, 10, -3 },
              { -6362, 10, -4 },
              { -19754, 10, -4 },
              { -9369, 10, -4 },
              { -5309, 10, -4 },
              { -21526, 10, -4 },
              { 32975, 10, -4 },
              { 30961, 10, -4 },
              { 194, 10, -2 },
              { -29151, 10, -4 },
              { 31341, 10, -4 },
              { 45911, 10, -4 },
              { 33387, 10, -4 },
              { 24487, 10, -4 },
              { 12132, 10, -4 },
              { 12688, 10, -4 },
              { -33671, 10, -4 },
              { -1791, 10, -3 },
              { -31647, 10, -4 },
              { -175, 10, -4 }
            },
            z {
              { 15627, 10, -4 },
              { 1572, 10, -4 },
              { -4082, 10, -4 },
              { 9538, 10, -4 },
              { -86, 10, -4 },
              { 2652, 10, -4 },
              { 2784, 10, -4 },
              { 3552, 10, -4 },
              { 93, 10, -3 },
              { 423, 10, -4 },
              { -9782, 10, -4 },
              { 15185, 10, -4 },
              { 3704, 10, -4 },
              { -323, 10, -4 },
              { -2016, 10, -4 },
              { -1251, 10, -4 },
              { -2475, 10, -4 },
              { -9935, 10, -4 },
              { -3258, 10, -4 },
              { -14945, 10, -4 },
              { 5228, 10, -4 },
              { -17457, 10, -4 },
              { 4413, 10, -4 },
              { 4822, 10, -4 },
              { -9583, 10, -4 },
              { -18925, 10, -4 },
              { -10659, 10, -4 },
              { 2418, 10, -3 },
              { 16471, 10, -4 },
              { 14747, 10, -4 },
              { 9888, 10, -4 },
              { 8962, 10, -4 },
              { -32, 10, -4 },
              { -1587, 10, -4 },
              { -16509, 10, -4 },
              { -8923, 10, -4 },
              { -14884, 10, -4 },
              { -11838, 10, -4 },
              { -23025, 10, -4 },
              { -19408, 10, -4 },
              { -17093, 10, -4 },
              { -23268, 10, -4 },
              { -22297, 10, -4 },
              { 9199, 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 "0428050A00000001"
              },
              {
                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 { 806022, 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 { 50833, 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 {
                  "10366900 7 18130499820957406875",
                  "10670039 82 18335717035269361788",
                  "10906281 52 18336563697576410073",
                  "11963148 33 18268423714914183591",
                  "12107183 9 17612014989805313080",
                  "12236239 1 18040432222166756696",
                  "12390115 104 18129679516252775569",
                  "12403259 118 18262504923820392912",
                  "12403259 415 18131348609896259712",
                  "12403260 363 18410006658721839996",
                  "12507557 5 17822288028468050645",
                  "12553582 1 18339655541632771109",
                  "12596602 18 17313381279312910088",
                  "12670546 56 18260540130679418080",
                  "12839892 36 18341324556939033802",
                  "12892183 10 18187638107584968760",
                  "13140716 1 18052543454421075499",
                  "13224815 77 18201156568483014175",
                  "13540713 4 18196943171100508839",
                  "14178342 30 18189621544503631329",
                  "14223421 5 18340209579207403709",
                  "14341114 176 18113339734450833426",
                  "14787075 74 18272647991025537897",
                  "15042514 8 18266742565744963139",
                  "15099037 37 18334011675127303017",
                  "15196674 1 18340769251831765787",
                  "15536298 74 18200601293272556823",
                  "16945 1 18342464780809273695",
                  "17349148 13 18335136513945004615",
                  "17492 89 18261674770613067555",
                  "17980427 23 18260270750288720757",
                  "1813 80 16878225260865806334",
                  "192875 21 18187081788634193725",
                  "200 152 18187357766432112149",
                  "20510252 161 18342741793019727433",
                  "20691752 17 17605288289056179502",
                  "20715895 44 17969210137187454933",
                  "21033648 29 17987778779519417360",
                  "21267235 1 18334303088399756954",
                  "22182313 1 18269280066682373823",
                  "2334 1 17692533733782568023",
                  "23366157 5 18189061889175624806",
                  "23402539 116 18411410748361087223",
                  "23557571 272 18335980874793771813",
                  "23558518 356 18189346671324028603",
                  "23559900 14 17840022945040090838",
                  "26918003 58 17749389299824663291",
                  "2748010 2 18196942067404631615",
                  "2838139 119 14404316496240841554",
                  "34934 24 18413385445707267319",
                  "350125 39 18269288862791206903",
                  "474 4 17314516031537986500",
                  "474229 33 18341891934855654438",
                  "5104073 3 18268160768673151939",
                  "58051976 378 18410857659325542959",
                  "59554788 281 17603591811165440251",
                  "59755656 215 18341899554312351694",
                  "6913067 236 18200296810535485687",
                  "7364860 26 18059019363218788366",
                  "9709674 26 18339649949232346015",
                  "9862522 239 18270385136219201318"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 44258, 10, -2 },
                  { 1015, 10, -2 },
                  { 293, 10, -2 },
                  { 12, 10, -1 },
                  { 407, 10, -2 },
                  { 129, 10, -2 },
                  { -13, 10, -2 },
                  { 51, 10, -2 },
                  { 25, 10, -1 },
                  { -123, 10, -2 },
                  { -108, 10, -2 },
                  { 25, 10, -2 },
                  { -25, 10, -2 },
                  { 6, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 94101, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 2505, 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,
              5,
              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 {
          "24",
          "1 -0.15",
          "10 0.08",
          "13 0.14",
          "14 -0.15",
          "15 0.03",
          "16 -0.15",
          "17 0.08",
          "19 -0.17",
          "2 -0.36",
          "20 0.14",
          "21 0.16",
          "22 0.28",
          "23 0.71",
          "24 0.15",
          "3 -0.36",
          "33 0.15",
          "34 0.15",
          "4 -0.65",
          "44 0.5",
          "5 -0.57",
          "6 0.42",
          "7 -0.17",
          "8 -0.29",
          "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 { 44, 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 {
          "10",
          "1 18 hydrophobe",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 4 5 23 anion",
          "3 6 11 12 hydrophobe",
          "6 2 6 7 8 9 10 rings",
          "6 9 10 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}