PC-Compounds ::= {
  {
    id {
      id cid 71471303
    },
    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,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29
      },
      aid2 {
        13,
        15,
        15,
        20,
        18,
        22,
        16,
        45,
        17,
        46,
        19,
        47,
        22,
        26,
        21,
        48,
        23,
        51,
        24,
        52,
        25,
        14,
        25,
        42,
        17,
        18,
        30,
        15,
        16,
        31,
        32,
        19,
        33,
        21,
        34,
        23,
        35,
        20,
        36,
        24,
        37,
        22,
        38,
        39,
        40,
        41,
        43,
        44,
        28,
        27,
        49,
        50,
        29,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 1,
        top 17,
        bottom 18,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 12,
        top 15,
        bottom 16,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 14,
        bottom 2,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 4,
        top 19,
        bottom 14,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 5,
        top 13,
        bottom 21,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 3,
        top 13,
        bottom 23,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 6,
        top 16,
        bottom 20,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 2,
        top 19,
        bottom 24,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 8,
        top 22,
        bottom 17,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 3,
        top 21,
        bottom 7,
        below 39,
        parity counterclockwise,
        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,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { -3718, 10, -4 },
              { -20632, 10, -4 },
              { 27478, 10, -4 },
              { -49685, 10, -4 },
              { 1191, 10, -4 },
              { -56927, 10, -4 },
              { 40864, 10, -4 },
              { 29464, 10, -4 },
              { 22804, 10, -4 },
              { -25354, 10, -4 },
              { -8129, 10, -4 },
              { -23048, 10, -4 },
              { 5899, 10, -4 },
              { -26471, 10, -4 },
              { -1672, 10, -3 },
              { -40934, 10, -4 },
              { 11498, 10, -4 },
              { 17051, 10, -4 },
              { -44191, 10, -4 },
              { -33464, 10, -4 },
              { 23417, 10, -4 },
              { 33688, 10, -4 },
              { 11946, 10, -4 },
              { -35723, 10, -4 },
              { -14142, 10, -4 },
              { 53023, 10, -4 },
              { 60094, 10, -4 },
              { -12592, 10, -4 },
              { 73313, 10, -4 },
              { 1362, 10, -4 },
              { -25541, 10, -4 },
              { -16373, 10, -4 },
              { -42896, 10, -4 },
              { 14205, 10, -4 },
              { 21389, 10, -4 },
              { -45012, 10, -4 },
              { -33238, 10, -4 },
              { 19753, 10, -4 },
              { 40895, 10, -4 },
              { 7976, 10, -4 },
              { 4205, 10, -4 },
              { -26978, 10, -4 },
              { -35313, 10, -4 },
              { -45336, 10, -4 },
              { -48165, 10, -4 },
              { -1487, 10, -4 },
              { -56178, 10, -4 },
              { 37016, 10, -4 },
              { 59422, 10, -4 },
              { 50959, 10, -4 },
              { 19344, 10, -4 },
              { -26957, 10, -4 },
              { 61779, 10, -4 },
              { 53582, 10, -4 },
              { -9416, 10, -4 },
              { -5033, 10, -4 },
              { -22116, 10, -4 },
              { 80114, 10, -4 },
              { 7817, 10, -3 },
              { 71809, 10, -4 }
            },
            y {
              { -3854, 10, -4 },
              { 11991, 10, -4 },
              { 6338, 10, -4 },
              { -16015, 10, -4 },
              { 22328, 10, -4 },
              { 9101, 10, -4 },
              { 458, 10, -3 },
              { 28196, 10, -4 },
              { -16425, 10, -4 },
              { 3755, 10, -3 },
              { -29513, 10, -4 },
              { -24917, 10, -4 },
              { 5196, 10, -4 },
              { -11399, 10, -4 },
              { -1377, 10, -4 },
              { -8252, 10, -4 },
              { 13553, 10, -4 },
              { -252, 10, -3 },
              { 6574, 10, -4 },
              { 15357, 10, -4 },
              { 21873, 10, -4 },
              { 13331, 10, -4 },
              { -9672, 10, -4 },
              { 30195, 10, -4 },
              { -32787, 10, -4 },
              { 273, 10, -4 },
              { -916, 10, -3 },
              { -46464, 10, -4 },
              { -1408, 10, -3 },
              { 12063, 10, -4 },
              { -10858, 10, -4 },
              { -2698, 10, -4 },
              { -11234, 10, -4 },
              { 7228, 10, -4 },
              { -101, 10, -2 },
              { 8797, 10, -4 },
              { 139, 10, -2 },
              { 29799, 10, -4 },
              { 20312, 10, -4 },
              { -2503, 10, -4 },
              { -16998, 10, -4 },
              { -28526, 10, -4 },
              { 32297, 10, -4 },
              { 33572, 10, -4 },
              { -13492, 10, -4 },
              { 28015, 10, -4 },
              { 758, 10, -3 },
              { 33375, 10, -4 },
              { 8942, 10, -4 },
              { -4893, 10, -4 },
              { -20884, 10, -4 },
              { 4695, 10, -3 },
              { -4081, 10, -4 },
              { -17698, 10, -4 },
              { -45563, 10, -4 },
              { -52126, 10, -4 },
              { -51816, 10, -4 },
              { -5722, 10, -4 },
              { -20842, 10, -4 },
              { -1952, 10, -3 }
            },
            z {
              { 2814, 10, -4 },
              { 561, 10, -4 },
              { -13972, 10, -4 },
              { 8016, 10, -4 },
              { 13565, 10, -4 },
              { -4123, 10, -4 },
              { 5516, 10, -4 },
              { 15505, 10, -4 },
              { -28297, 10, -4 },
              { -8257, 10, -4 },
              { 17106, 10, -4 },
              { -158, 10, -4 },
              { -2557, 10, -4 },
              { 3752, 10, -4 },
              { -2521, 10, -4 },
              { -192, 10, -4 },
              { 8971, 10, -4 },
              { -9743, 10, -4 },
              { 175, 10, -3 },
              { -4742, 10, -4 },
              { 428, 10, -3 },
              { -3168, 10, -4 },
              { -22223, 10, -4 },
              { -2023, 10, -4 },
              { 6908, 10, -4 },
              { -398, 10, -4 },
              { 9213, 10, -4 },
              { 818, 10, -4 },
              { 3597, 10, -4 },
              { -9859, 10, -4 },
              { 14686, 10, -4 },
              { -13424, 10, -4 },
              { -10565, 10, -4 },
              { 17504, 10, -4 },
              { -3085, 10, -4 },
              { 12458, 10, -4 },
              { -15627, 10, -4 },
              { -2371, 10, -4 },
              { -7622, 10, -4 },
              { -29486, 10, -4 },
              { -19752, 10, -4 },
              { -8807, 10, -4 },
              { 8717, 10, -4 },
              { -6012, 10, -4 },
              { 17283, 10, -4 },
              { 6147, 10, -4 },
              { -13698, 10, -4 },
              { 12235, 10, -4 },
              { -2431, 10, -4 },
              { -9845, 10, -4 },
              { -36216, 10, -4 },
              { -6354, 10, -4 },
              { 18785, 10, -4 },
              { 11438, 10, -4 },
              { -9609, 10, -4 },
              { 633, 10, -3 },
              { 1292, 10, -4 },
              { 1673, 10, -4 },
              { 10701, 10, -4 },
              { -5783, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "044290C700000001"
              },
              {
                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 { 70661, 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 { 106707, 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 {
                  "10319926 262 18410564107191070016",
                  "10906281 52 18059031513776155656",
                  "12236239 1 17022625290471099877",
                  "12633257 1 18200047263966144571",
                  "13402501 40 18271811250082256437",
                  "13583140 156 18056193816156652552",
                  "14251757 17 18128827347791494589",
                  "15042514 8 18189620625956007107",
                  "21133410 52 15462398877963602862",
                  "21279426 13 18196091037078614046",
                  "22182313 1 17631463276152889644",
                  "23402539 116 18410849993125450293",
                  "23557571 272 18194133021343791629",
                  "23559900 14 18339073917024884160",
                  "350125 39 18261950756942716273",
                  "5104073 3 18058455480940602411",
                  "5265222 85 18188783841967594086",
                  "559249 180 18261388923644031154",
                  "7226269 152 18272367525756908912",
                  "9709674 26 18199761386895894839",
                  "9981440 41 18261397690015069979"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 52726, 10, -2 },
                  { 1208, 10, -2 },
                  { 428, 10, -2 },
                  { 146, 10, -2 },
                  { 1321, 10, -2 },
                  { 238, 10, -2 },
                  { 79, 10, -2 },
                  { 41, 10, -2 },
                  { -173, 10, -2 },
                  { -351, 10, -2 },
                  { -87, 10, -2 },
                  { 114, 10, -2 },
                  { 4, 10, -1 },
                  { 137, 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 { 1064228, 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 { 3029, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              32,
              36,
              29,
              17,
              13,
              24,
              3,
              35,
              34,
              20,
              5,
              16,
              15,
              21,
              26,
              7,
              18,
              33,
              37,
              30,
              10,
              22,
              28,
              23,
              25,
              31,
              14,
              2,
              9,
              27,
              8,
              6,
              12,
              19,
              4,
              11
            }
          }
        }
      }
    },
    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 -0.56",
          "10 -0.68",
          "11 -0.57",
          "12 -0.73",
          "13 0.28",
          "14 0.3",
          "15 0.56",
          "16 0.28",
          "17 0.28",
          "18 0.28",
          "19 0.28",
          "2 -0.56",
          "20 0.28",
          "21 0.28",
          "22 0.56",
          "23 0.28",
          "24 0.28",
          "25 0.57",
          "26 0.28",
          "28 0.06",
          "3 -0.56",
          "4 -0.68",
          "42 0.37",
          "45 0.4",
          "46 0.4",
          "47 0.4",
          "48 0.4",
          "5 -0.68",
          "51 0.4",
          "52 0.4",
          "6 -0.68",
          "7 -0.56",
          "8 -0.68",
          "9 -0.68"
        }
      },
      {
        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 { 114, 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 {
          "21",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 10 donor",
          "1 11 acceptor",
          "1 12 donor",
          "1 2 acceptor",
          "1 29 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "1 9 donor",
          "6 2 14 15 16 19 20 rings",
          "6 3 13 17 18 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 10,
      atom-chiral-def 10,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}