PC-Compounds ::= {
  {
    id {
      id cid 68742564
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        16
      },
      aid2 {
        10,
        15,
        11,
        29,
        15,
        5,
        6,
        9,
        17,
        7,
        18,
        19,
        8,
        20,
        21,
        8,
        22,
        23,
        24,
        25,
        10,
        11,
        12,
        13,
        14,
        26,
        14,
        27,
        28,
        16,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { 18403, 10, -4 },
              { -20978, 10, -4 },
              { 22868, 10, -4 },
              { -956, 10, -3 },
              { -15987, 10, -4 },
              { -21144, 10, -4 },
              { -29397, 10, -4 },
              { -3389, 10, -3 },
              { -1467, 10, -4 },
              { 12185, 10, -4 },
              { -7656, 10, -4 },
              { 19649, 10, -4 },
              { -192, 10, -4 },
              { 1346, 10, -3 },
              { 23545, 10, -4 },
              { 30162, 10, -4 },
              { -3172, 10, -4 },
              { -17533, 10, -4 },
              { -9742, 10, -4 },
              { -20065, 10, -4 },
              { -21512, 10, -4 },
              { -36531, 10, -4 },
              { -28079, 10, -4 },
              { -41716, 10, -4 },
              { -37913, 10, -4 },
              { 30287, 10, -4 },
              { -4881, 10, -4 },
              { 19272, 10, -4 },
              { -23472, 10, -4 },
              { 22863, 10, -4 },
              { 34026, 10, -4 },
              { 38505, 10, -4 }
            },
            y {
              { 6967, 10, -4 },
              { -16862, 10, -4 },
              { 11558, 10, -4 },
              { 8053, 10, -4 },
              { 1219, 10, -3 },
              { 7361, 10, -4 },
              { 18238, 10, -4 },
              { 949, 10, -3 },
              { -467, 10, -3 },
              { -4536, 10, -4 },
              { -1654, 10, -3 },
              { -16273, 10, -4 },
              { -28278, 10, -4 },
              { -28143, 10, -4 },
              { 1452, 10, -3 },
              { 26923, 10, -4 },
              { 16354, 10, -4 },
              { 3881, 10, -4 },
              { 19482, 10, -4 },
              { 15559, 10, -4 },
              { -1921, 10, -4 },
              { 18182, 10, -4 },
              { 286, 10, -2 },
              { 14293, 10, -4 },
              { -1, 10, -4 },
              { -16248, 10, -4 },
              { -37596, 10, -4 },
              { -3728, 10, -3 },
              { -25915, 10, -4 },
              { 32983, 10, -4 },
              { 32786, 10, -4 },
              { 2419, 10, -3 }
            },
            z {
              { 8551, 10, -4 },
              { -4903, 10, -4 },
              { -13964, 10, -4 },
              { 302, 10, -3 },
              { -10339, 10, -4 },
              { 13186, 10, -4 },
              { -6469, 10, -4 },
              { 51, 10, -2 },
              { 1861, 10, -4 },
              { 4722, 10, -4 },
              { -2059, 10, -4 },
              { 3662, 10, -4 },
              { -312, 10, -3 },
              { -262, 10, -4 },
              { -2109, 10, -4 },
              { 3122, 10, -4 },
              { 6263, 10, -4 },
              { -17292, 10, -4 },
              { -15626, 10, -4 },
              { 20406, 10, -4 },
              { 1898, 10, -3 },
              { -14758, 10, -4 },
              { -3137, 10, -4 },
              { 11053, 10, -4 },
              { 1434, 10, -4 },
              { 5878, 10, -4 },
              { -6166, 10, -4 },
              { -1088, 10, -4 },
              { -7431, 10, -4 },
              { 8547, 10, -4 },
              { -5262, 10, -4 },
              { 9628, 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 "0418EDA400000001"
              },
              {
                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 { 461881, 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 { 20297, 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 {
                  "1 1 18410014291020656084",
                  "13140716 1 18410291402147200522",
                  "13380535 21 18410866459687255915",
                  "13380536 305 18268155266361005054",
                  "14181834 199 18264480694290374118",
                  "14614273 12 18264197196167769621",
                  "14648413 74 18190741929719912889",
                  "14790565 3 17905899428720504233",
                  "14817 1 13375670513902688916",
                  "15490181 7 18338526334205536538",
                  "15775835 57 18336550507426174736",
                  "16945 1 18124591990088301747",
                  "17134986 127 18409452496398009588",
                  "193761 8 18411414029305209658",
                  "20510252 161 17909832368252735760",
                  "20671657 1 18340492157821806860",
                  "21041028 32 17619359709877149696",
                  "21130352 189 17903632978024182154",
                  "21501502 16 18412257333486039803",
                  "21524375 3 18334577992324366160",
                  "21639500 275 18266732494172748021",
                  "2334 1 18339637948856097346",
                  "23402539 116 17622155094010959710",
                  "23419403 2 16173500983254554298",
                  "23557571 272 17259632967912881524",
                  "2748010 2 18410298029255370506",
                  "305870 269 18335979848375391032",
                  "3071541 158 18047194042409853166",
                  "31174 14 18119826724311038537",
                  "350125 39 18411140263841943434",
                  "353137 74 18122054574928210046",
                  "458136 41 18267889244887511777",
                  "53812653 8 18194396929666780618",
                  "7364860 26 18339081462986601520",
                  "81228 2 17690009254932207250"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 31166, 10, -2 },
                  { 456, 10, -2 },
                  { 331, 10, -2 },
                  { 102, 10, -2 },
                  { 205, 10, -2 },
                  { 86, 10, -2 },
                  { -3, 10, -2 },
                  { -294, 10, -2 },
                  { 12, 10, -2 },
                  { -244, 10, -2 },
                  { -37, 10, -2 },
                  { 23, 10, -2 },
                  { -31, 10, -2 },
                  { -4, 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 { 6592, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 1739, 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,
              4,
              30,
              17,
              23,
              9,
              25,
              16,
              21,
              3,
              15,
              31,
              20,
              18,
              11,
              27,
              28,
              22,
              19,
              14,
              5,
              7,
              12,
              8,
              10,
              2,
              26,
              29,
              24,
              13,
              6
            }
          }
        }
      }
    },
    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 {
          "16",
          "1 -0.23",
          "10 0.08",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.66",
          "16 0.06",
          "2 -0.53",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.45",
          "3 -0.57",
          "4 0.14",
          "9 -0.14"
        }
      },
      {
        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 { 4, 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 {
          "4",
          "1 2 donor",
          "1 3 acceptor",
          "5 4 5 6 7 8 rings",
          "6 9 10 11 12 13 14 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 3
    }
  }
}