PC-Compounds ::= {
  {
    id {
      id cid 51051586
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        2,
        3,
        5,
        14,
        12,
        8,
        11,
        12,
        13,
        33,
        18,
        24,
        9,
        12,
        26,
        10,
        27,
        28,
        11,
        29,
        30,
        31,
        32,
        15,
        16,
        17,
        18,
        19,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        20,
        21,
        43,
        22,
        23,
        22,
        44,
        45,
        25,
        46,
        25,
        47,
        48
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 12,
        below 26,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 667, 10, -3 },
              { 1103, 10, -4 },
              { 9175, 10, -4 },
              { -18035, 10, -4 },
              { -2548, 10, -4 },
              { -35499, 10, -4 },
              { 11983, 10, -4 },
              { -17225, 10, -4 },
              { -20847, 10, -4 },
              { -9657, 10, -4 },
              { 2554, 10, -4 },
              { -2338, 10, -3 },
              { -43585, 10, -4 },
              { 21903, 10, -4 },
              { -35572, 10, -4 },
              { -56259, 10, -4 },
              { -47397, 10, -4 },
              { 22784, 10, -4 },
              { 32906, 10, -4 },
              { 35203, 10, -4 },
              { 45105, 10, -4 },
              { 46271, 10, -4 },
              { 36097, 10, -4 },
              { 13266, 10, -4 },
              { 24984, 10, -4 },
              { -19866, 10, -4 },
              { -20721, 10, -4 },
              { -30697, 10, -4 },
              { -1145, 10, -3 },
              { -8631, 10, -4 },
              { 6268, 10, -4 },
              { 10471, 10, -4 },
              { -39008, 10, -4 },
              { -26884, 10, -4 },
              { -31908, 10, -4 },
              { -41806, 10, -4 },
              { -5378, 10, -3 },
              { -62142, 10, -4 },
              { -62662, 10, -4 },
              { -38805, 10, -4 },
              { -5228, 10, -3 },
              { -54391, 10, -4 },
              { 32267, 10, -4 },
              { 5368, 10, -3 },
              { 55868, 10, -4 },
              { 45463, 10, -4 },
              { 4247, 10, -4 },
              { 25496, 10, -4 }
            },
            y {
              { 13149, 10, -4 },
              { 3237, 10, -4 },
              { 26686, 10, -4 },
              { -6073, 10, -4 },
              { 13639, 10, -4 },
              { 1091, 10, -4 },
              { -14524, 10, -4 },
              { 15846, 10, -4 },
              { 25788, 10, -4 },
              { 2428, 10, -3 },
              { 22077, 10, -4 },
              { 2432, 10, -4 },
              { -10866, 10, -4 },
              { 671, 10, -3 },
              { -2273, 10, -3 },
              { -8909, 10, -4 },
              { -13488, 10, -4 },
              { -6505, 10, -4 },
              { 15306, 10, -4 },
              { -11083, 10, -4 },
              { 1073, 10, -3 },
              { -2439, 10, -4 },
              { -24386, 10, -4 },
              { -27296, 10, -4 },
              { -32672, 10, -4 },
              { 19838, 10, -4 },
              { 35976, 10, -4 },
              { 24035, 10, -4 },
              { 15509, 10, -4 },
              { 33026, 10, -4 },
              { 31662, 10, -4 },
              { 16967, 10, -4 },
              { 8923, 10, -4 },
              { -25246, 10, -4 },
              { -20669, 10, -4 },
              { -31734, 10, -4 },
              { -6887, 10, -4 },
              { -407, 10, -4 },
              { -17795, 10, -4 },
              { -15981, 10, -4 },
              { -4731, 10, -4 },
              { -219, 10, -2 },
              { 2563, 10, -3 },
              { 17379, 10, -4 },
              { -5919, 10, -4 },
              { -28363, 10, -4 },
              { -3329, 10, -3 },
              { -42981, 10, -4 }
            },
            z {
              { 1245, 10, -3 },
              { 21469, 10, -4 },
              { 17036, 10, -4 },
              { -9871, 10, -4 },
              { -1833, 10, -4 },
              { 3754, 10, -4 },
              { 2494, 10, -4 },
              { -609, 10, -4 },
              { -11586, 10, -4 },
              { -21755, 10, -4 },
              { -12987, 10, -4 },
              { -2805, 10, -4 },
              { 3057, 10, -4 },
              { 6213, 10, -4 },
              { 8538, 10, -4 },
              { 11456, 10, -4 },
              { -11551, 10, -4 },
              { 1924, 10, -4 },
              { 5764, 10, -4 },
              { -2954, 10, -4 },
              { 946, 10, -4 },
              { -3411, 10, -4 },
              { -7272, 10, -4 },
              { -1771, 10, -4 },
              { -6696, 10, -4 },
              { 9242, 10, -4 },
              { -7521, 10, -4 },
              { -1602, 10, -3 },
              { -28086, 10, -4 },
              { -28239, 10, -4 },
              { -9211, 10, -4 },
              { -18523, 10, -4 },
              { 9197, 10, -4 },
              { 2379, 10, -4 },
              { 18665, 10, -4 },
              { 9039, 10, -4 },
              { 21942, 10, -4 },
              { 7811, 10, -4 },
              { 11168, 10, -4 },
              { -1785, 10, -3 },
              { -15988, 10, -4 },
              { -12288, 10, -4 },
              { 9063, 10, -4 },
              { 568, 10, -4 },
              { -7168, 10, -4 },
              { -11111, 10, -4 },
              { -1088, 10, -4 },
              { -9994, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "030AFC4200000001"
              },
              {
                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 { 588416, 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 { 45724, 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 {
                  "10064457 181 17913206752174173459",
                  "10366900 7 18410568518001396995",
                  "12035758 1 18127958905910724384",
                  "12403259 327 17202771530819083603",
                  "12506688 2 18342739598143453522",
                  "12596602 18 16271926077154354291",
                  "12623949 98 18130242492287510279",
                  "12778500 126 17917448509853346121",
                  "13103583 49 17275114933408433147",
                  "13402501 40 18335986462356482451",
                  "13464513 79 18262236736854804251",
                  "13533116 47 18129941299790656491",
                  "13544653 18 18341896294495139413",
                  "13583140 156 17632286865928026537",
                  "14223421 5 18337951182149943694",
                  "14790565 3 17979641460991431584",
                  "14840074 17 18342177808290418071",
                  "15375462 189 17917708006796749522",
                  "15664445 248 17822007631449289525",
                  "17093844 170 18334857250776354587",
                  "17357779 13 18335408080832875895",
                  "17492 54 17605293950155431260",
                  "1813 80 17822019717930079693",
                  "192875 21 11602813597221391422",
                  "20775530 9 18338520707609059495",
                  "21033650 10 16154270473286681085",
                  "21285901 2 18260265248292754071",
                  "221490 88 18267586802155177798",
                  "22393880 68 18118123572384089974",
                  "23557571 272 18040713653982927781",
                  "23559900 14 18264761065661151196",
                  "23598288 3 16915665778404860744",
                  "238 59 17837728393037143132",
                  "2838139 119 16662650617572967590",
                  "2871803 45 18334851706031513095",
                  "3323516 105 18342736312878684944",
                  "3737641 26 18342464711715575447",
                  "46194498 28 17677892525647322767",
                  "5104073 3 18340482245374833664",
                  "5895379 119 11388848677674919199",
                  "6287921 2 18337396057574499820",
                  "6913067 236 18336530707753112056",
                  "7399639 24 18337378440072481632",
                  "8509985 295 11023838240513580724",
                  "9709674 26 18193546775176234684"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48579, 10, -2 },
                  { 948, 10, -2 },
                  { 353, 10, -2 },
                  { 15, 10, -1 },
                  { 607, 10, -2 },
                  { 64, 10, -2 },
                  { 5, 10, -2 },
                  { 519, 10, -2 },
                  { 46, 10, -2 },
                  { -86, 10, -2 },
                  { -97, 10, -2 },
                  { 61, 10, -2 },
                  { -83, 10, -2 },
                  { 167, 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 { 1026839, 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 { 2749, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              58,
              35,
              22,
              48,
              40,
              4,
              55,
              47,
              36,
              53,
              24,
              56,
              23,
              51,
              13,
              57,
              20,
              5,
              43,
              49,
              60,
              29,
              41,
              8,
              39,
              15,
              27,
              30,
              26,
              42,
              16,
              21,
              31,
              37,
              52,
              17,
              32,
              19,
              46,
              59,
              45,
              54,
              3,
              50,
              38,
              44,
              34,
              7,
              33,
              6,
              2,
              11,
              28,
              12,
              9,
              10,
              25,
              14,
              18
            }
          }
        }
      }
    },
    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 {
          "26",
          "1 1.45",
          "11 0.36",
          "12 0.57",
          "13 0.3",
          "14 -0.01",
          "18 0.31",
          "19 -0.15",
          "2 -0.65",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.16",
          "25 -0.15",
          "3 -0.65",
          "33 0.37",
          "4 -0.57",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.85",
          "6 -0.73",
          "7 -0.62",
          "8 0.42"
        }
      },
      {
        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 { 6, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "4 13 15 16 17 hydrophobe",
          "5 5 8 9 10 11 rings",
          "6 14 18 19 20 21 22 rings",
          "6 7 18 20 23 24 25 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}