PC-Compounds ::= {
  {
    id {
      id cid 67424506
    },
    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,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76
      },
      element {
        s,
        f,
        o,
        o,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        36,
        36,
        37,
        37,
        38,
        38,
        39,
        39,
        40
      },
      aid2 {
        23,
        27,
        35,
        18,
        26,
        11,
        12,
        13,
        17,
        18,
        61,
        20,
        24,
        26,
        10,
        11,
        14,
        41,
        10,
        12,
        15,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        16,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        17,
        57,
        58,
        59,
        60,
        19,
        21,
        22,
        21,
        23,
        62,
        25,
        63,
        25,
        28,
        64,
        65,
        66,
        27,
        29,
        30,
        31,
        32,
        67,
        33,
        68,
        34,
        69,
        36,
        37,
        35,
        70,
        35,
        71,
        38,
        72,
        39,
        73,
        40,
        74,
        40,
        75,
        76
      },
      order {
        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,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 10,
        top 11,
        bottom 14,
        below 41,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 10,
        top 12,
        bottom 15,
        below 42,
        parity any,
        type tetrahedral
      },
      planar {
        left 27,
        ltop 1,
        lbottom 26,
        right 29,
        rtop 32,
        rbottom 67,
        parity any,
        type planar
      }
    },
    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,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76
        },
        conformers {
          {
            x {
              { 4051, 10, -3 },
              { -10111, 10, -4 },
              { -16344, 10, -4 },
              { 30092, 10, -4 },
              { -56511, 10, -4 },
              { -20418, 10, -4 },
              { 16331, 10, -4 },
              { -8125, 10, -3 },
              { -65591, 10, -4 },
              { -79251, 10, -4 },
              { -6919, 10, -3 },
              { -54286, 10, -4 },
              { -45353, 10, -4 },
              { -83893, 10, -4 },
              { -6335, 10, -3 },
              { -44786, 10, -4 },
              { -33186, 10, -4 },
              { -12929, 10, -4 },
              { 182, 10, -4 },
              { 14488, 10, -4 },
              { 2153, 10, -4 },
              { 10478, 10, -4 },
              { 24781, 10, -4 },
              { 4488, 10, -4 },
              { 22706, 10, -4 },
              { 28759, 10, -4 },
              { 41003, 10, -4 },
              { 595, 10, -4 },
              { 52419, 10, -4 },
              { -12782, 10, -4 },
              { 10354, 10, -4 },
              { 65395, 10, -4 },
              { -164, 10, -2 },
              { 6738, 10, -4 },
              { -6639, 10, -4 },
              { 68762, 10, -4 },
              { 74331, 10, -4 },
              { 81067, 10, -4 },
              { 86634, 10, -4 },
              { 90002, 10, -4 },
              { -90155, 10, -4 },
              { -65453, 10, -4 },
              { -80023, 10, -4 },
              { -87303, 10, -4 },
              { -70866, 10, -4 },
              { -68985, 10, -4 },
              { -53359, 10, -4 },
              { -4485, 10, -3 },
              { -45912, 10, -4 },
              { -35929, 10, -4 },
              { -75393, 10, -4 },
              { -92615, 10, -4 },
              { -8597, 10, -3 },
              { -6331, 10, -3 },
              { -71245, 10, -4 },
              { -53762, 10, -4 },
              { -43815, 10, -4 },
              { -54, 10, -1 },
              { -3328, 10, -3 },
              { -34223, 10, -4 },
              { -16712, 10, -4 },
              { -6232, 10, -4 },
              { 9214, 10, -4 },
              { 6576, 10, -4 },
              { -3688, 10, -4 },
              { 30622, 10, -4 },
              { 52659, 10, -4 },
              { -20478, 10, -4 },
              { 2089, 10, -3 },
              { -26816, 10, -4 },
              { 14333, 10, -4 },
              { 61904, 10, -4 },
              { 71852, 10, -4 },
              { 83691, 10, -4 },
              { 93593, 10, -4 },
              { 99582, 10, -4 }
            },
            y {
              { -14238, 10, -4 },
              { 41016, 10, -4 },
              { -39043, 10, -4 },
              { 21962, 10, -4 },
              { -4718, 10, -4 },
              { -16606, 10, -4 },
              { 5417, 10, -4 },
              { -2856, 10, -4 },
              { 4798, 10, -4 },
              { 6737, 10, -4 },
              { -2144, 10, -4 },
              { 5156, 10, -4 },
              { -4623, 10, -4 },
              { -1719, 10, -3 },
              { 15422, 10, -4 },
              { -17859, 10, -4 },
              { -18358, 10, -4 },
              { -27261, 10, -4 },
              { -23806, 10, -4 },
              { -7575, 10, -4 },
              { -11215, 10, -4 },
              { -33093, 10, -4 },
              { -17095, 10, -4 },
              { 13822, 10, -4 },
              { -2977, 10, -3 },
              { 10789, 10, -4 },
              { 282, 10, -3 },
              { 21073, 10, -4 },
              { 936, 10, -3 },
              { 24243, 10, -4 },
              { 24639, 10, -4 },
              { 3125, 10, -4 },
              { 3098, 10, -3 },
              { 31376, 10, -4 },
              { 34546, 10, -4 },
              { 9, 10, -3 },
              { 251, 10, -4 },
              { -582, 10, -3 },
              { -566, 10, -3 },
              { -8695, 10, -4 },
              { 415, 10, -4 },
              { -4991, 10, -4 },
              { 17045, 10, -4 },
              { 5466, 10, -4 },
              { -9414, 10, -4 },
              { 7767, 10, -4 },
              { 15254, 10, -4 },
              { 2936, 10, -4 },
              { 3903, 10, -4 },
              { -3559, 10, -4 },
              { -21439, 10, -4 },
              { -17521, 10, -4 },
              { -23711, 10, -4 },
              { 255, 10, -2 },
              { 14995, 10, -4 },
              { 1386, 10, -3 },
              { -26145, 10, -4 },
              { -19587, 10, -4 },
              { -2794, 10, -3 },
              { -10402, 10, -4 },
              { -7167, 10, -4 },
              { -4381, 10, -4 },
              { -42946, 10, -4 },
              { 21404, 10, -4 },
              { 7768, 10, -4 },
              { -3724, 10, -3 },
              { 20232, 10, -4 },
              { 21507, 10, -4 },
              { 22513, 10, -4 },
              { 33438, 10, -4 },
              { 34178, 10, -4 },
              { 2275, 10, -4 },
              { 2565, 10, -4 },
              { -8184, 10, -4 },
              { -7898, 10, -4 },
              { -13297, 10, -4 }
            },
            z {
              { -1207, 10, -3 },
              { 34801, 10, -4 },
              { 13716, 10, -4 },
              { -18993, 10, -4 },
              { -2667, 10, -4 },
              { 17975, 10, -4 },
              { -10323, 10, -4 },
              { -521, 10, -3 },
              { -23752, 10, -4 },
              { -17026, 10, -4 },
              { 4314, 10, -4 },
              { -13334, 10, -4 },
              { 6794, 10, -4 },
              { -9932, 10, -4 },
              { -3451, 10, -3 },
              { 14437, 10, -4 },
              { 24338, 10, -4 },
              { 13111, 10, -4 },
              { 704, 10, -3 },
              { -4456, 10, -4 },
              { 1318, 10, -4 },
              { 7054, 10, -4 },
              { -4424, 10, -4 },
              { -12291, 10, -4 },
              { 1307, 10, -4 },
              { -13904, 10, -4 },
              { -11023, 10, -4 },
              { 266, 10, -4 },
              { -8473, 10, -4 },
              { 2627, 10, -4 },
              { 9571, 10, -4 },
              { -5442, 10, -4 },
              { 14292, 10, -4 },
              { 21237, 10, -4 },
              { 23598, 10, -4 },
              { 7749, 10, -4 },
              { -15759, 10, -4 },
              { 10624, 10, -4 },
              { -12886, 10, -4 },
              { 306, 10, -4 },
              { 315, 10, -4 },
              { -2872, 10, -3 },
              { -13311, 10, -4 },
              { -24365, 10, -4 },
              { 1233, 10, -3 },
              { 9056, 10, -4 },
              { -9103, 10, -4 },
              { -18483, 10, -4 },
              { 13684, 10, -4 },
              { 1271, 10, -4 },
              { -15357, 10, -4 },
              { -16547, 10, -4 },
              { -138, 10, -3 },
              { -3022, 10, -3 },
              { -42087, 10, -4 },
              { -39566, 10, -4 },
              { 73, 10, -2 },
              { 20092, 10, -4 },
              { 29647, 10, -4 },
              { 31796, 10, -4 },
              { 17802, 10, -4 },
              { 1065, 10, -4 },
              { 11452, 10, -4 },
              { -19941, 10, -4 },
              { -1639, 10, -3 },
              { 1315, 10, -4 },
              { -8102, 10, -4 },
              { -4543, 10, -4 },
              { 8149, 10, -4 },
              { 16136, 10, -4 },
              { 28477, 10, -4 },
              { 15899, 10, -4 },
              { -26091, 10, -4 },
              { 20894, 10, -4 },
              { -20918, 10, -4 },
              { 2543, 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 "0404D0FA00000001"
              },
              {
                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 { 1068375, 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 { 4569, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10674148 151 15719389564727814364",
                  "11135926 11 18336273362192931139",
                  "11146851 88 18334859428414132636",
                  "11513181 2 17770241378583966487",
                  "12758862 11 18113902709873689584",
                  "13811026 1 18410856598421219442",
                  "13947947 74 18334571314383866277",
                  "14040221 97 17901953264488818124",
                  "14117953 113 18187090555210961038",
                  "15351339 4 18336542716719088163",
                  "21223535 225 18060430088799273281",
                  "21814621 53 16806176608311654352",
                  "24180151 40 18268149756145104402",
                  "24893992 56 18188213216913253587",
                  "392239 28 18200615634838401704",
                  "6004065 56 18131071588452319323",
                  "6009941 240 16733272329964002026",
                  "6086070 43 18200871897861329155"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 79308, 10, -2 },
                  { 2426, 10, -2 },
                  { 409, 10, -2 },
                  { 259, 10, -2 },
                  { 297, 10, -2 },
                  { 76, 10, -2 },
                  { 32, 10, -2 },
                  { -493, 10, -2 },
                  { -1433, 10, -2 },
                  { -166, 10, -2 },
                  { 354, 10, -2 },
                  { -325, 10, -2 },
                  { 2, 10, 0 },
                  { 132, 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 { 1689543, 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 { 4449, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              32,
              78,
              70,
              91,
              39,
              67,
              37,
              90,
              38,
              77,
              42,
              80,
              10,
              81,
              74,
              61,
              69,
              76,
              75,
              92,
              16,
              84,
              46,
              21,
              25,
              88,
              33,
              15,
              24,
              31,
              86,
              7,
              5,
              47,
              68,
              50,
              56,
              73,
              51,
              19,
              59,
              58,
              53,
              48,
              17,
              43,
              13,
              6,
              41,
              29,
              22,
              14,
              60,
              66,
              83,
              30,
              71,
              87,
              54,
              28,
              64,
              20,
              89,
              35,
              45,
              23,
              49,
              52,
              82,
              72,
              79,
              8,
              62,
              26,
              11,
              36,
              85,
              40,
              55,
              18,
              3,
              9,
              93,
              2,
              4,
              12,
              63,
              57,
              44,
              65,
              27,
              34
            }
          }
        }
      }
    },
    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 {
          "48",
          "1 -0.2",
          "11 0.27",
          "12 0.27",
          "13 0.27",
          "17 0.3",
          "18 0.54",
          "19 0.09",
          "2 -0.19",
          "20 0.12",
          "21 -0.15",
          "22 -0.15",
          "23 0.1",
          "24 0.44",
          "25 -0.15",
          "26 0.62",
          "27 0.12",
          "28 -0.14",
          "29 -0.18",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.03",
          "33 -0.15",
          "34 -0.15",
          "35 0.19",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 -0.15",
          "5 -0.81",
          "6 -0.73",
          "61 0.37",
          "62 0.15",
          "63 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.48",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15"
        }
      },
      {
        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 { 106, 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 {
          "9",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 6 donor",
          "6 1 7 20 23 26 27 rings",
          "6 19 20 21 22 23 25 rings",
          "6 28 30 31 33 34 35 rings",
          "6 32 36 37 38 39 40 rings",
          "6 5 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}