PC-Compounds ::= {
  {
    id {
      id cid 69444136
    },
    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 {
        f,
        f,
        f,
        n,
        n,
        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,
        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,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        39,
        39,
        40
      },
      aid2 {
        38,
        38,
        38,
        12,
        17,
        56,
        18,
        19,
        18,
        20,
        19,
        24,
        59,
        29,
        39,
        10,
        11,
        12,
        41,
        13,
        42,
        43,
        14,
        44,
        45,
        16,
        46,
        15,
        47,
        48,
        15,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        18,
        57,
        58,
        21,
        21,
        22,
        23,
        25,
        60,
        27,
        61,
        26,
        62,
        63,
        27,
        29,
        28,
        64,
        65,
        66,
        30,
        32,
        31,
        33,
        34,
        36,
        38,
        35,
        67,
        37,
        68,
        69,
        70,
        71,
        37,
        72,
        40,
        73,
        74,
        40,
        75,
        76
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 4,
        top 9,
        bottom 16,
        below 46,
        parity any,
        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,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76
        },
        conformers {
          {
            x {
              { 54151, 10, -4 },
              { 36068, 10, -4 },
              { 44955, 10, -4 },
              { -29232, 10, -4 },
              { -8986, 10, -4 },
              { 5052, 10, -4 },
              { -3, 10, -3 },
              { 59663, 10, -4 },
              { -49301, 10, -4 },
              { -41141, 10, -4 },
              { -61555, 10, -4 },
              { -40601, 10, -4 },
              { -49757, 10, -4 },
              { -70136, 10, -4 },
              { -61972, 10, -4 },
              { -48657, 10, -4 },
              { -1857, 10, -3 },
              { -6707, 10, -4 },
              { 1874, 10, -4 },
              { 15693, 10, -4 },
              { 14569, 10, -4 },
              { 28245, 10, -4 },
              { 25764, 10, -4 },
              { -11203, 10, -4 },
              { 39426, 10, -4 },
              { -19854, 10, -4 },
              { 38187, 10, -4 },
              { -25019, 10, -4 },
              { 52303, 10, -4 },
              { -359, 10, -2 },
              { 56484, 10, -4 },
              { -18745, 10, -4 },
              { -40507, 10, -4 },
              { -42779, 10, -4 },
              { -23351, 10, -4 },
              { 69028, 10, -4 },
              { -34233, 10, -4 },
              { 48079, 10, -4 },
              { 71799, 10, -4 },
              { 76894, 10, -4 },
              { -52968, 10, -4 },
              { -3286, 10, -3 },
              { -36694, 10, -4 },
              { -58385, 10, -4 },
              { -67986, 10, -4 },
              { -36984, 10, -4 },
              { -43772, 10, -4 },
              { -5302, 10, -3 },
              { -74586, 10, -4 },
              { -78425, 10, -4 },
              { -68262, 10, -4 },
              { -58726, 10, -4 },
              { -53906, 10, -4 },
              { -42479, 10, -4 },
              { -56078, 10, -4 },
              { -3222, 10, -3 },
              { -15249, 10, -4 },
              { -21757, 10, -4 },
              { 5474, 10, -4 },
              { 2931, 10, -3 },
              { 25197, 10, -4 },
              { -7379, 10, -4 },
              { -17129, 10, -4 },
              { -13911, 10, -4 },
              { -28115, 10, -4 },
              { 46774, 10, -4 },
              { -10239, 10, -4 },
              { -49005, 10, -4 },
              { -36766, 10, -4 },
              { -45158, 10, -4 },
              { -52367, 10, -4 },
              { -1846, 10, -3 },
              { 72866, 10, -4 },
              { -37822, 10, -4 },
              { 7754, 10, -3 },
              { 86703, 10, -4 }
            },
            y {
              { -192, 10, -2 },
              { -18673, 10, -4 },
              { -162, 10, -4 },
              { -8852, 10, -4 },
              { 12227, 10, -4 },
              { -7209, 10, -4 },
              { 3264, 10, -3 },
              { -47, 10, -2 },
              { -2113, 10, -3 },
              { -2955, 10, -3 },
              { -2891, 10, -3 },
              { -16673, 10, -4 },
              { -34576, 10, -4 },
              { -33938, 10, -4 },
              { -42227, 10, -4 },
              { -8358, 10, -4 },
              { -8616, 10, -4 },
              { -642, 10, -4 },
              { 19006, 10, -4 },
              { -143, 10, -4 },
              { 13408, 10, -4 },
              { -6096, 10, -4 },
              { 20698, 10, -4 },
              { 4022, 10, -3 },
              { 1085, 10, -4 },
              { 44867, 10, -4 },
              { 14497, 10, -4 },
              { 33467, 10, -4 },
              { -5452, 10, -4 },
              { 25805, 10, -4 },
              { -11837, 10, -4 },
              { 30639, 10, -4 },
              { 15315, 10, -4 },
              { 28642, 10, -4 },
              { 20149, 10, -4 },
              { -17838, 10, -4 },
              { 12487, 10, -4 },
              { -12442, 10, -4 },
              { -10648, 10, -4 },
              { -17277, 10, -4 },
              { -12256, 10, -4 },
              { -2373, 10, -3 },
              { -38153, 10, -4 },
              { -37438, 10, -4 },
              { -22626, 10, -4 },
              { -25681, 10, -4 },
              { -41044, 10, -4 },
              { -26052, 10, -4 },
              { -25382, 10, -4 },
              { -3996, 10, -3 },
              { -45092, 10, -4 },
              { -51515, 10, -4 },
              { -117, 10, -4 },
              { -3991, 10, -4 },
              { -14457, 10, -4 },
              { 649, 10, -4 },
              { -18846, 10, -4 },
              { -4146, 10, -4 },
              { 36397, 10, -4 },
              { -16605, 10, -4 },
              { 31203, 10, -4 },
              { 4914, 10, -3 },
              { 34943, 10, -4 },
              { 51587, 10, -4 },
              { 51096, 10, -4 },
              { 20243, 10, -4 },
              { 36495, 10, -4 },
              { 9296, 10, -4 },
              { 25219, 10, -4 },
              { 39253, 10, -4 },
              { 23352, 10, -4 },
              { 1794, 10, -3 },
              { -22994, 10, -4 },
              { 4317, 10, -4 },
              { -9927, 10, -4 },
              { -21882, 10, -4 }
            },
            z {
              { -28934, 10, -4 },
              { -16871, 10, -4 },
              { -23851, 10, -4 },
              { 11047, 10, -4 },
              { 1313, 10, -3 },
              { 15556, 10, -4 },
              { 5599, 10, -4 },
              { 16432, 10, -4 },
              { 4129, 10, -4 },
              { -5774, 10, -4 },
              { 9112, 10, -4 },
              { 15867, 10, -4 },
              { -17337, 10, -4 },
              { -2475, 10, -4 },
              { -12342, 10, -4 },
              { 25791, 10, -4 },
              { 20943, 10, -4 },
              { 16214, 10, -4 },
              { 8965, 10, -4 },
              { 11357, 10, -4 },
              { 7841, 10, -4 },
              { 10362, 10, -4 },
              { 3465, 10, -4 },
              { 10203, 10, -4 },
              { 6018, 10, -4 },
              { -1505, 10, -4 },
              { 2565, 10, -4 },
              { -9941, 10, -4 },
              { 5117, 10, -4 },
              { -5765, 10, -4 },
              { -6447, 10, -4 },
              { -22073, 10, -4 },
              { -13721, 10, -4 },
              { 7183, 10, -4 },
              { -3003, 10, -3 },
              { -6395, 10, -4 },
              { -25854, 10, -4 },
              { -18745, 10, -4 },
              { 16106, 10, -4 },
              { 5056, 10, -4 },
              { -1212, 10, -4 },
              { -9981, 10, -4 },
              { -606, 10, -4 },
              { 15247, 10, -4 },
              { 15356, 10, -4 },
              { 21014, 10, -4 },
              { -23851, 10, -4 },
              { -23424, 10, -4 },
              { -7706, 10, -4 },
              { 1416, 10, -4 },
              { -20845, 10, -4 },
              { -7492, 10, -4 },
              { 20825, 10, -4 },
              { 33692, 10, -4 },
              { 3104, 10, -3 },
              { 8903, 10, -4 },
              { 23111, 10, -4 },
              { 30412, 10, -4 },
              { -2035, 10, -4 },
              { 13047, 10, -4 },
              { 776, 10, -4 },
              { 15314, 10, -4 },
              { 17732, 10, -4 },
              { -7855, 10, -4 },
              { 2093, 10, -4 },
              { -814, 10, -4 },
              { -2546, 10, -3 },
              { -10641, 10, -4 },
              { 15644, 10, -4 },
              { 8328, 10, -4 },
              { 7756, 10, -4 },
              { -39472, 10, -4 },
              { -15151, 10, -4 },
              { -32045, 10, -4 },
              { 25285, 10, -4 },
              { 5327, 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 "0423A22800000001"
              },
              {
                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 { 1055266, 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 { 55999, 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 {
                  "11331351 85 18200048321303670369",
                  "11477941 20 16877949316936821292",
                  "11513181 2 18049725423831906109",
                  "12422481 6 14907637665648562149",
                  "131258 38 16411526799725860799",
                  "13690498 29 18334292072003964271",
                  "13782708 43 18408603694806571274",
                  "14556957 393 17385446522751006303",
                  "15183329 4 16226049973104799762",
                  "21641784 216 17530971301818418845",
                  "21792965 158 15721936174827065878",
                  "21792965 68 11241974785514557078",
                  "23536364 44 18261101972473118385",
                  "4066623 53 18114460183790885364",
                  "42767 28 15068612842529727855",
                  "5080951 261 18337943498316268761",
                  "513202 73 18410855490773532495",
                  "7237137 82 17968106291272733192"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 77645, 10, -2 },
                  { 1861, 10, -2 },
                  { 549, 10, -2 },
                  { 262, 10, -2 },
                  { 1968, 10, -2 },
                  { 239, 10, -2 },
                  { -134, 10, -2 },
                  { -2312, 10, -2 },
                  { -238, 10, -2 },
                  { -1078, 10, -2 },
                  { -168, 10, -2 },
                  { -67, 10, -2 },
                  { -18, 10, -2 },
                  { 133, 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 { 1682163, 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 { 4269, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              88,
              130,
              93,
              97,
              21,
              110,
              67,
              101,
              85,
              107,
              62,
              126,
              4,
              52,
              99,
              98,
              30,
              55,
              119,
              46,
              83,
              105,
              78,
              60,
              48,
              45,
              90,
              15,
              125,
              34,
              39,
              47,
              87,
              76,
              32,
              20,
              14,
              74,
              94,
              50,
              115,
              2,
              124,
              24,
              75,
              12,
              26,
              35,
              116,
              89,
              84,
              96,
              128,
              25,
              6,
              42,
              112,
              91,
              5,
              18,
              29,
              65,
              44,
              58,
              28,
              10,
              114,
              77,
              54,
              36,
              38,
              104,
              103,
              118,
              117,
              102,
              122,
              51,
              40,
              64,
              3,
              13,
              68,
              56,
              9,
              113,
              82,
              108,
              17,
              129,
              43,
              23,
              106,
              19,
              81,
              111,
              123,
              7,
              27,
              95,
              57,
              71,
              73,
              31,
              66,
              61,
              69,
              80,
              86,
              8,
              132,
              72,
              41,
              11,
              79,
              120,
              131,
              100,
              70,
              33,
              59,
              92,
              37,
              127,
              109,
              22,
              16,
              121,
              49,
              53,
              63
            }
          }
        }
      }
    },
    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 {
          "43",
          "1 -0.34",
          "12 0.27",
          "17 0.41",
          "18 0.48",
          "19 0.41",
          "2 -0.34",
          "20 0.31",
          "22 -0.15",
          "23 -0.15",
          "24 0.37",
          "26 0.14",
          "27 -0.15",
          "28 -0.14",
          "29 0.31",
          "3 -0.34",
          "30 -0.14",
          "31 -0.14",
          "32 -0.15",
          "33 -0.15",
          "34 0.14",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 1.16",
          "39 0.16",
          "4 -0.9",
          "40 -0.15",
          "5 -0.62",
          "56 0.36",
          "59 0.4",
          "6 -0.62",
          "60 0.15",
          "61 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "7 -0.87",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "8 -0.62"
        }
      },
      {
        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 { 112, 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 {
          "11",
          "1 4 cation",
          "1 4 donor",
          "1 7 donor",
          "1 8 acceptor",
          "3 5 6 18 cation",
          "3 5 7 19 cation",
          "6 20 21 22 23 25 27 rings",
          "6 28 30 32 33 35 37 rings",
          "6 5 6 18 19 20 21 rings",
          "6 8 29 31 36 39 40 rings",
          "6 9 10 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 27
    }
  }
}