PC-Compounds ::= {
  {
    id {
      id cid 70636093
    },
    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,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28
      },
      aid2 {
        29,
        59,
        30,
        60,
        29,
        30,
        7,
        8,
        11,
        31,
        9,
        10,
        12,
        32,
        8,
        33,
        34,
        35,
        36,
        10,
        37,
        38,
        39,
        40,
        13,
        41,
        42,
        14,
        43,
        44,
        15,
        45,
        46,
        16,
        47,
        48,
        17,
        49,
        50,
        18,
        51,
        52,
        19,
        21,
        20,
        22,
        20,
        23,
        24,
        25,
        53,
        26,
        54,
        27,
        55,
        28,
        56,
        27,
        29,
        28,
        30,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        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,
          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 {
              { -30581, 10, -4 },
              { 30564, 10, -4 },
              { -1688, 10, -3 },
              { 16874, 10, -4 },
              { 51117, 10, -4 },
              { -5112, 10, -3 },
              { 64013, 10, -4 },
              { 59609, 10, -4 },
              { -59601, 10, -4 },
              { -64015, 10, -4 },
              { 3815, 10, -3 },
              { -38151, 10, -4 },
              { 26521, 10, -4 },
              { -26524, 10, -4 },
              { 13419, 10, -4 },
              { -13326, 10, -4 },
              { 1971, 10, -4 },
              { -1975, 10, -4 },
              { -2899, 10, -4 },
              { 289, 10, -3 },
              { -3773, 10, -4 },
              { 3768, 10, -4 },
              { -13511, 10, -4 },
              { 13496, 10, -4 },
              { -14387, 10, -4 },
              { 14378, 10, -4 },
              { -19258, 10, -4 },
              { 19242, 10, -4 },
              { -20379, 10, -4 },
              { 20368, 10, -4 },
              { 50806, 10, -4 },
              { -50816, 10, -4 },
              { 63632, 10, -4 },
              { 72334, 10, -4 },
              { 64955, 10, -4 },
              { 56279, 10, -4 },
              { -64946, 10, -4 },
              { -56264, 10, -4 },
              { -63633, 10, -4 },
              { -72342, 10, -4 },
              { 36181, 10, -4 },
              { 38825, 10, -4 },
              { -36181, 10, -4 },
              { -38814, 10, -4 },
              { 25579, 10, -4 },
              { 28767, 10, -4 },
              { -256, 10, -2 },
              { -28779, 10, -4 },
              { 10985, 10, -4 },
              { 14708, 10, -4 },
              { -10911, 10, -4 },
              { -14636, 10, -4 },
              { 57, 10, -4 },
              { -56, 10, -4 },
              { -17436, 10, -4 },
              { 17416, 10, -4 },
              { -27502, 10, -4 },
              { 27481, 10, -4 },
              { -3455, 10, -3 },
              { 34534, 10, -4 }
            },
            y {
              { -4628, 10, -3 },
              { 46292, 10, -4 },
              { -54858, 10, -4 },
              { 54863, 10, -4 },
              { -22278, 10, -4 },
              { 22256, 10, -4 },
              { -16649, 10, -4 },
              { -13582, 10, -4 },
              { 13577, 10, -4 },
              { 16605, 10, -4 },
              { -1693, 10, -3 },
              { 16903, 10, -4 },
              { -19948, 10, -4 },
              { 19952, 10, -4 },
              { -14033, 10, -4 },
              { 14055, 10, -4 },
              { -16617, 10, -4 },
              { 16621, 10, -4 },
              { -664, 10, -3 },
              { 6648, 10, -4 },
              { -29327, 10, -4 },
              { 29332, 10, -4 },
              { -9375, 10, -4 },
              { 9386, 10, -4 },
              { -3206, 10, -3 },
              { 32069, 10, -4 },
              { -22083, 10, -4 },
              { 22095, 10, -4 },
              { -45311, 10, -4 },
              { 45319, 10, -4 },
              { -32914, 10, -4 },
              { 32897, 10, -4 },
              { -8631, 10, -4 },
              { -23462, 10, -4 },
              { -18347, 10, -4 },
              { -3502, 10, -4 },
              { 18358, 10, -4 },
              { 3504, 10, -4 },
              { 8569, 10, -4 },
              { 2341, 10, -3 },
              { -21514, 10, -4 },
              { -6104, 10, -4 },
              { 21463, 10, -4 },
              { 6072, 10, -4 },
              { -30808, 10, -4 },
              { -15881, 10, -4 },
              { 30816, 10, -4 },
              { 1591, 10, -3 },
              { -18581, 10, -4 },
              { -3393, 10, -4 },
              { 18589, 10, -4 },
              { 3423, 10, -4 },
              { -37063, 10, -4 },
              { 37069, 10, -4 },
              { -1718, 10, -4 },
              { 1733, 10, -4 },
              { -23777, 10, -4 },
              { 23791, 10, -4 },
              { -55251, 10, -4 },
              { 55263, 10, -4 }
            },
            z {
              { 15861, 10, -4 },
              { 15862, 10, -4 },
              { -12, 10, -3 },
              { -13, 10, -3 },
              { -10547, 10, -4 },
              { -10574, 10, -4 },
              { -15761, 10, -4 },
              { -1747, 10, -4 },
              { -1746, 10, -4 },
              { -15765, 10, -4 },
              { -15794, 10, -4 },
              { -1581, 10, -3 },
              { -6337, 10, -4 },
              { -6362, 10, -4 },
              { -11566, 10, -4 },
              { -11504, 10, -4 },
              { -2108, 10, -4 },
              { -2115, 10, -4 },
              { 6338, 10, -4 },
              { 6337, 10, -4 },
              { -1923, 10, -4 },
              { -1933, 10, -4 },
              { 14969, 10, -4 },
              { 14974, 10, -4 },
              { 6704, 10, -4 },
              { 67, 10, -2 },
              { 15151, 10, -4 },
              { 15154, 10, -4 },
              { 6899, 10, -4 },
              { 6894, 10, -4 },
              { -8527, 10, -4 },
              { -8582, 10, -4 },
              { -23031, 10, -4 },
              { -17048, 10, -4 },
              { 638, 10, -3 },
              { 4, 10, -2 },
              { 6372, 10, -4 },
              { 425, 10, -4 },
              { -23016, 10, -4 },
              { -17065, 10, -4 },
              { -25561, 10, -4 },
              { -17456, 10, -4 },
              { -25587, 10, -4 },
              { -17444, 10, -4 },
              { -5057, 10, -4 },
              { 3605, 10, -4 },
              { -5104, 10, -4 },
              { 3589, 10, -4 },
              { -21268, 10, -4 },
              { -13771, 10, -4 },
              { -21219, 10, -4 },
              { -13743, 10, -4 },
              { -854, 10, -3 },
              { -8553, 10, -4 },
              { 21622, 10, -4 },
              { 21633, 10, -4 },
              { 2202, 10, -3 },
              { 22028, 10, -4 },
              { 15915, 10, -4 },
              { 15916, 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 "0435D23D00000001"
              },
              {
                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 { 876104, 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 { 40713, 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 {
                  "102385 1 18194402422829530527",
                  "10930396 42 18193812896731611002",
                  "11421498 54 17834391224938687949",
                  "11578080 2 18261681483978728012",
                  "12035758 1 18410856538164953864",
                  "12293681 160 18121497951472035358",
                  "12608794 3 18196679417576132603",
                  "12788726 201 18050848815240171952",
                  "13149001 5 18411138026063528116",
                  "13692114 37 18124006165808812533",
                  "13911987 19 18191316969874332342",
                  "14725015 67 17980743966907141416",
                  "15439362 3 18341322370558606725",
                  "15775530 1 18194682793978495261",
                  "19301679 30 17612864211791927978",
                  "20775438 99 18125415717908534831",
                  "21521721 280 18265339408655723573",
                  "21639891 77 18262816111095780490",
                  "283562 15 17907583523735544884",
                  "4258327 124 17388290925457615134",
                  "4409770 3 18263098633902456354",
                  "484989 97 18335714835771215511",
                  "5171179 24 18339928241485257655",
                  "9981440 41 17616262382033574106"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59391, 10, -2 },
                  { 1084, 10, -2 },
                  { 771, 10, -2 },
                  { 168, 10, -2 },
                  { 1, 10, -2 },
                  { 1, 10, -2 },
                  { 5, 10, -2 },
                  { -1, 10, -2 },
                  { -837, 10, -2 },
                  { 0, 10, 0 },
                  { 389, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 387, 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 { 1262427, 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 { 3332, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              14,
              15,
              7,
              13,
              6,
              5,
              9,
              8,
              11,
              12,
              4,
              3,
              16,
              10,
              2
            }
          }
        }
      }
    },
    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 {
          "44",
          "1 -0.65",
          "10 -0.2",
          "11 0.09",
          "12 0.09",
          "15 0.14",
          "16 0.14",
          "17 -0.14",
          "18 -0.14",
          "2 -0.65",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.09",
          "26 0.09",
          "27 -0.15",
          "28 -0.15",
          "29 0.63",
          "3 -0.57",
          "30 0.63",
          "31 0.1",
          "32 0.1",
          "33 0.1",
          "34 0.1",
          "35 0.1",
          "36 0.1",
          "37 0.1",
          "38 0.1",
          "39 0.1",
          "4 -0.57",
          "40 0.1",
          "5 -0.19",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.5",
          "6 -0.19",
          "60 0.5",
          "7 -0.2",
          "8 -0.2",
          "9 -0.2"
        }
      },
      {
        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 { 122, 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 acceptor",
          "3 1 3 29 anion",
          "3 2 4 30 anion",
          "6 17 19 21 23 25 27 rings",
          "6 18 20 22 24 26 28 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 1
    }
  }
}