PC-Compounds ::= {
  {
    id {
      id cid 70573571
    },
    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,
        n,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        13,
        14,
        21,
        59,
        22,
        60,
        11,
        15,
        39,
        12,
        16,
        40,
        9,
        11,
        13,
        10,
        12,
        14,
        14,
        22,
        13,
        21,
        23,
        24,
        17,
        31,
        32,
        18,
        33,
        34,
        19,
        35,
        36,
        20,
        37,
        38,
        27,
        41,
        42,
        28,
        43,
        44,
        25,
        26,
        26,
        45,
        25,
        46,
        47,
        48,
        29,
        49,
        50,
        30,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        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 {
              { 23456, 10, -4 },
              { -23455, 10, -4 },
              { 12113, 10, -4 },
              { -1211, 10, -3 },
              { 36919, 10, -4 },
              { -36917, 10, -4 },
              { 12188, 10, -4 },
              { -12187, 10, -4 },
              { -102, 10, -4 },
              { 105, 10, -4 },
              { 24095, 10, -4 },
              { -24092, 10, -4 },
              { 12741, 10, -4 },
              { -1274, 10, -3 },
              { 4899, 10, -3 },
              { -48987, 10, -4 },
              { 61184, 10, -4 },
              { -61184, 10, -4 },
              { 62204, 10, -4 },
              { -6221, 10, -3 },
              { 491, 10, -4 },
              { -488, 10, -4 },
              { 23664, 10, -4 },
              { -23661, 10, -4 },
              { -11395, 10, -4 },
              { 114, 10, -2 },
              { 74454, 10, -4 },
              { -74462, 10, -4 },
              { 75752, 10, -4 },
              { -75765, 10, -4 },
              { 49713, 10, -4 },
              { 49407, 10, -4 },
              { -4971, 10, -3 },
              { -494, 10, -2 },
              { 70226, 10, -4 },
              { 60783, 10, -4 },
              { -70224, 10, -4 },
              { -60782, 10, -4 },
              { 37403, 10, -4 },
              { -37404, 10, -4 },
              { 62833, 10, -4 },
              { 5324, 10, -3 },
              { -62839, 10, -4 },
              { -53248, 10, -4 },
              { 32535, 10, -4 },
              { -32531, 10, -4 },
              { -11168, 10, -4 },
              { 11173, 10, -4 },
              { 83533, 10, -4 },
              { 73739, 10, -4 },
              { -83539, 10, -4 },
              { -73747, 10, -4 },
              { 66965, 10, -4 },
              { 84569, 10, -4 },
              { 76819, 10, -4 },
              { -66981, 10, -4 },
              { -84585, 10, -4 },
              { -76833, 10, -4 },
              { 19786, 10, -4 },
              { -19782, 10, -4 }
            },
            y {
              { -12788, 10, -4 },
              { 12792, 10, -4 },
              { -35644, 10, -4 },
              { 35648, 10, -4 },
              { 9304, 10, -4 },
              { -9302, 10, -4 },
              { 7894, 10, -4 },
              { -7889, 10, -4 },
              { 14522, 10, -4 },
              { -14516, 10, -4 },
              { 15262, 10, -4 },
              { -15256, 10, -4 },
              { -6867, 10, -4 },
              { 6873, 10, -4 },
              { 16937, 10, -4 },
              { -1694, 10, -3 },
              { 7779, 10, -4 },
              { -7785, 10, -4 },
              { -1557, 10, -4 },
              { 1547, 10, -4 },
              { -28511, 10, -4 },
              { 28518, 10, -4 },
              { 29205, 10, -4 },
              { -29201, 10, -4 },
              { -35814, 10, -4 },
              { 35819, 10, -4 },
              { -10648, 10, -4 },
              { 10635, 10, -4 },
              { -1966, 10, -3 },
              { 19643, 10, -4 },
              { 23106, 10, -4 },
              { 23536, 10, -4 },
              { -23112, 10, -4 },
              { -23536, 10, -4 },
              { 13957, 10, -4 },
              { 1784, 10, -4 },
              { -13966, 10, -4 },
              { -1787, 10, -4 },
              { -744, 10, -4 },
              { 746, 10, -4 },
              { 4436, 10, -4 },
              { -7801, 10, -4 },
              { -445, 10, -3 },
              { 7793, 10, -4 },
              { 35458, 10, -4 },
              { -35455, 10, -4 },
              { -46682, 10, -4 },
              { 46687, 10, -4 },
              { -4576, 10, -4 },
              { -16844, 10, -4 },
              { 4561, 10, -4 },
              { 16834, 10, -4 },
              { -26102, 10, -4 },
              { -26074, 10, -4 },
              { -13756, 10, -4 },
              { 26087, 10, -4 },
              { 26054, 10, -4 },
              { 13737, 10, -4 },
              { -29733, 10, -4 },
              { 29736, 10, -4 }
            },
            z {
              { -2943, 10, -4 },
              { -2929, 10, -4 },
              { -2926, 10, -4 },
              { -2921, 10, -4 },
              { -2921, 10, -4 },
              { -2921, 10, -4 },
              { -2932, 10, -4 },
              { -2931, 10, -4 },
              { -2932, 10, -4 },
              { -2932, 10, -4 },
              { -2926, 10, -4 },
              { -2924, 10, -4 },
              { -2935, 10, -4 },
              { -2929, 10, -4 },
              { -2914, 10, -4 },
              { -2919, 10, -4 },
              { -3552, 10, -4 },
              { -3557, 10, -4 },
              { 855, 10, -3 },
              { 8548, 10, -4 },
              { -293, 10, -3 },
              { -2929, 10, -4 },
              { -2923, 10, -4 },
              { -2925, 10, -4 },
              { -2928, 10, -4 },
              { -2924, 10, -4 },
              { 7513, 10, -4 },
              { 7511, 10, -4 },
              { 1969, 10, -3 },
              { 19689, 10, -4 },
              { 6127, 10, -4 },
              { -11665, 10, -4 },
              { 6119, 10, -4 },
              { -11672, 10, -4 },
              { -4157, 10, -4 },
              { -12736, 10, -4 },
              { -4166, 10, -4 },
              { -12739, 10, -4 },
              { -4034, 10, -4 },
              { -4023, 10, -4 },
              { 17715, 10, -4 },
              { 9405, 10, -4 },
              { 17711, 10, -4 },
              { 9408, 10, -4 },
              { -289, 10, -3 },
              { -2894, 10, -4 },
              { -2921, 10, -4 },
              { -2914, 10, -4 },
              { 657, 10, -3 },
              { -1501, 10, -4 },
              { 6564, 10, -4 },
              { -1502, 10, -4 },
              { 20756, 10, -4 },
              { 18736, 10, -4 },
              { 28846, 10, -4 },
              { 20759, 10, -4 },
              { 18735, 10, -4 },
              { 28843, 10, -4 },
              { -2892, 10, -4 },
              { -2915, 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 "0434DE0300000001"
              },
              {
                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 { 939958, 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 { 66012, 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 {
                  "10906281 52 18338250352444609431",
                  "1100329 8 18266459999666438277",
                  "11135926 11 18339074900851554189",
                  "11456790 92 18410858762984419553",
                  "12107183 9 18338516451243065515",
                  "12655364 131 18269848514273750851",
                  "13140716 1 18122343746438692957",
                  "14020679 6 17822577230391750723",
                  "14117953 113 18411980252039015639",
                  "14394314 77 18337668737101604152",
                  "14400156 260 18265350412325032321",
                  "14790565 3 18266750258622130229",
                  "14866123 147 18411416219653549896",
                  "15042514 8 18409722934020906380",
                  "15131766 46 14978241835081506968",
                  "15196674 1 17978228584132641141",
                  "15420108 30 17912946992731771745",
                  "16087824 20 18410014321371049997",
                  "16628084 112 17968649416311217938",
                  "16728300 4 17751622270596902650",
                  "20642791 105 18335975364540960076",
                  "21130935 74 18339920540888574930",
                  "21298829 104 18272095976887365137",
                  "23559900 14 18053661666553190636",
                  "23569917 315 18339924943415546647",
                  "24771293 8 18201716275393216054",
                  "24893992 56 18339082692276000923",
                  "3178227 256 18335432270104842433",
                  "335352 9 18338799042911273629",
                  "350125 39 18410294739379292565",
                  "3680242 22 18335986462529944848",
                  "4093350 32 16988287473473903734",
                  "5104073 3 18122343746438693520"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 58395, 10, -2 },
                  { 178, 10, -1 },
                  { 443, 10, -2 },
                  { 103, 10, -2 },
                  { 1, 10, -2 },
                  { 0, 10, 0 },
                  { -59, 10, -2 },
                  { -1, 10, -2 },
                  { -1084, 10, -2 },
                  { 0, 10, 0 },
                  { 44, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -316, 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 { 1243656, 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 { 3235, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              14,
              5,
              28,
              10,
              22,
              18,
              3,
              23,
              24,
              4,
              26,
              6,
              11,
              8,
              15,
              12,
              2,
              13,
              20,
              27,
              19,
              17,
              21,
              9,
              25,
              7,
              16
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.57",
          "10 0.09",
          "11 0.1",
          "12 0.1",
          "13 0.4",
          "14 0.4",
          "15 0.37",
          "16 0.37",
          "2 -0.57",
          "21 0.08",
          "22 0.08",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.53",
          "39 0.4",
          "4 -0.53",
          "40 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.87",
          "59 0.45",
          "6 -0.87",
          "60 0.45",
          "7 0.09",
          "8 0.09",
          "9 0.09"
        }
      },
      {
        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 { 1, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 29 hydrophobe",
          "1 3 donor",
          "1 30 hydrophobe",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "6 7 8 9 10 13 14 rings",
          "6 7 9 11 22 23 26 rings",
          "6 8 10 12 21 24 25 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 90
    }
  }
}