PC-Compounds ::= {
  {
    id {
      id cid 69694671
    },
    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
      },
      element {
        s,
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        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,
        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,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        32,
        33,
        33,
        33,
        35,
        35,
        35
      },
      aid2 {
        12,
        20,
        13,
        18,
        34,
        34,
        34,
        11,
        19,
        21,
        33,
        23,
        58,
        21,
        14,
        18,
        15,
        16,
        21,
        13,
        17,
        36,
        14,
        23,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        22,
        24,
        25,
        26,
        27,
        28,
        29,
        46,
        47,
        26,
        48,
        27,
        49,
        50,
        51,
        31,
        52,
        32,
        53,
        31,
        32,
        34,
        54,
        55,
        35,
        56,
        57,
        59,
        60,
        61
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 17,
        below 36,
        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
        },
        conformers {
          {
            x {
              { 11163, 10, -4 },
              { -18075, 10, -4 },
              { -75843, 10, -4 },
              { -78924, 10, -4 },
              { -68105, 10, -4 },
              { 38202, 10, -4 },
              { 49421, 10, -4 },
              { 11055, 10, -4 },
              { 61831, 10, -4 },
              { -10988, 10, -4 },
              { 38753, 10, -4 },
              { 6153, 10, -4 },
              { -2779, 10, -4 },
              { -762, 10, -4 },
              { 39089, 10, -4 },
              { 26326, 10, -4 },
              { -153, 10, -4 },
              { -20633, 10, -4 },
              { 31961, 10, -4 },
              { 19271, 10, -4 },
              { 51445, 10, -4 },
              { -32997, 10, -4 },
              { 11193, 10, -4 },
              { 20812, 10, -4 },
              { 36764, 10, -4 },
              { 14468, 10, -4 },
              { 3042, 10, -3 },
              { -37355, 10, -4 },
              { -40589, 10, -4 },
              { -56891, 10, -4 },
              { -49302, 10, -4 },
              { -52534, 10, -4 },
              { 60563, 10, -4 },
              { -69664, 10, -4 },
              { 56703, 10, -4 },
              { 15267, 10, -4 },
              { 39633, 10, -4 },
              { 47784, 10, -4 },
              { 30221, 10, -4 },
              { 26677, 10, -4 },
              { 25023, 10, -4 },
              { 17129, 10, -4 },
              { -9037, 10, -4 },
              { 6993, 10, -4 },
              { -3244, 10, -4 },
              { 20439, 10, -4 },
              { 1134, 10, -3 },
              { 17024, 10, -4 },
              { 45563, 10, -4 },
              { 5785, 10, -4 },
              { 34455, 10, -4 },
              { -31629, 10, -4 },
              { -37638, 10, -4 },
              { -5262, 10, -3 },
              { -58276, 10, -4 },
              { 63285, 10, -4 },
              { 69082, 10, -4 },
              { 19046, 10, -4 },
              { 65007, 10, -4 },
              { 48073, 10, -4 },
              { 53774, 10, -4 }
            },
            y {
              { -37918, 10, -4 },
              { -24468, 10, -4 },
              { 14965, 10, -4 },
              { 16535, 10, -4 },
              { 32099, 10, -4 },
              { 14737, 10, -4 },
              { 21866, 10, -4 },
              { -21457, 10, -4 },
              { 15689, 10, -4 },
              { -5876, 10, -4 },
              { 22862, 10, -4 },
              { -37768, 10, -4 },
              { -25905, 10, -4 },
              { -15147, 10, -4 },
              { 37456, 10, -4 },
              { 19996, 10, -4 },
              { -51199, 10, -4 },
              { -9759, 10, -4 },
              { 2594, 10, -4 },
              { -22127, 10, -4 },
              { 19784, 10, -4 },
              { -2618, 10, -4 },
              { -12757, 10, -4 },
              { -337, 10, -4 },
              { -6835, 10, -4 },
              { -12697, 10, -4 },
              { -19195, 10, -4 },
              { 6752, 10, -4 },
              { -5093, 10, -4 },
              { 11173, 10, -4 },
              { 13648, 10, -4 },
              { 1801, 10, -4 },
              { 18916, 10, -4 },
              { 18548, 10, -4 },
              { 21735, 10, -4 },
              { -36902, 10, -4 },
              { 44293, 10, -4 },
              { 39371, 10, -4 },
              { 3995, 10, -3 },
              { 10644, 10, -4 },
              { 27826, 10, -4 },
              { 20087, 10, -4 },
              { -5348, 10, -3 },
              { -59406, 10, -4 },
              { -51205, 10, -4 },
              { -14469, 10, -4 },
              { -2439, 10, -4 },
              { 6976, 10, -4 },
              { -5039, 10, -4 },
              { -14797, 10, -4 },
              { -26451, 10, -4 },
              { 8831, 10, -4 },
              { -12045, 10, -4 },
              { 20927, 10, -4 },
              { -224, 10, -4 },
              { 836, 10, -3 },
              { 25191, 10, -4 },
              { -19498, 10, -4 },
              { 19576, 10, -4 },
              { 15665, 10, -4 },
              { 32216, 10, -4 }
            },
            z {
              { -15039, 10, -4 },
              { -2244, 10, -4 },
              { -13911, 10, -4 },
              { 7556, 10, -4 },
              { -2985, 10, -4 },
              { -20301, 10, -4 },
              { 12588, 10, -4 },
              { 3342, 10, -3 },
              { -5802, 10, -4 },
              { 1426, 10, -3 },
              { -8654, 10, -4 },
              { 2405, 10, -4 },
              { 5378, 10, -4 },
              { 13768, 10, -4 },
              { -13082, 10, -4 },
              { -24, 10, -3 },
              { 6111, 10, -4 },
              { 6217, 10, -4 },
              { -19078, 10, -4 },
              { -16613, 10, -4 },
              { -754, 10, -4 },
              { 4075, 10, -4 },
              { 22109, 10, -4 },
              { -26932, 10, -4 },
              { -999, 10, -3 },
              { -257, 10, -2 },
              { -8756, 10, -4 },
              { 13444, 10, -4 },
              { -7362, 10, -4 },
              { -63, 10, -4 },
              { 11375, 10, -4 },
              { -9432, 10, -4 },
              { 21074, 10, -4 },
              { -228, 10, -3 },
              { 35438, 10, -4 },
              { 8425, 10, -4 },
              { -4544, 10, -4 },
              { -19481, 10, -4 },
              { -19017, 10, -4 },
              { 5434, 10, -4 },
              { 7354, 10, -4 },
              { -6212, 10, -4 },
              { 112, 10, -4 },
              { 4802, 10, -4 },
              { 1663, 10, -3 },
              { 16576, 10, -4 },
              { 25778, 10, -4 },
              { -34019, 10, -4 },
              { -3922, 10, -4 },
              { -31896, 10, -4 },
              { -1739, 10, -4 },
              { 22451, 10, -4 },
              { -15163, 10, -4 },
              { 18732, 10, -4 },
              { -18432, 10, -4 },
              { 19977, 10, -4 },
              { 18228, 10, -4 },
              { 38605, 10, -4 },
              { 42217, 10, -4 },
              { 38366, 10, -4 },
              { 36654, 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 "042774CF00000001"
              },
              {
                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 { 900619, 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 { 50751, 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 {
                  "10319926 262 13190329146265693167",
                  "10439779 11 18193554691159982044",
                  "10673678 19 18408891707234975443",
                  "10675989 125 18269568160214548649",
                  "10904742 38 17344614067041939368",
                  "11115154 58 17618240407245827991",
                  "11331351 85 16898225136118976407",
                  "12104220 4 17531538705553291084",
                  "12422481 6 15575258974265907620",
                  "12633257 1 17751065015954510560",
                  "13383668 362 14851897924295922721",
                  "14068700 675 16911730532043259854",
                  "14251740 57 10087630482178905373",
                  "14251764 30 9511472095182918749",
                  "14904525 67 18119250555166841357",
                  "15320295 40 16415481524682527482",
                  "15669420 48 17131262601678833543",
                  "15721738 202 8214149590423875978",
                  "17492 54 16056881364137934454",
                  "1813 80 11959733729120043899",
                  "19053607 189 18340770437507165812",
                  "20501277 180 17987514811410517937",
                  "20511986 3 17988918964482029813",
                  "20578428 11 15410028748016496659",
                  "20715895 44 18411142428631853238",
                  "21033648 29 18188221986597726950",
                  "21304303 282 18198050580931439455",
                  "23522609 53 17243869162996219292",
                  "376196 1 18335715965105404678",
                  "4112364 45 18261664896393323123",
                  "44317340 157 18339095787409688383",
                  "4756326 101 17131533030290121568",
                  "508180 173 17908736963046334838",
                  "5109719 28 18261693531810736737",
                  "5372103 7 17346025796985654408",
                  "57091435 61 18334864887771512869",
                  "57527585 21 15767840686924789826",
                  "6695519 79 18122940653306527651",
                  "9849439 229 18189068636331240581",
                  "9981440 41 18198631114966156178",
                  "9982175 41 17628059407608304912"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 6777, 10, -1 },
                  { 1656, 10, -2 },
                  { 514, 10, -2 },
                  { 279, 10, -2 },
                  { 23, 10, 0 },
                  { 389, 10, -2 },
                  { 128, 10, -2 },
                  { -2441, 10, -2 },
                  { 71, 10, -2 },
                  { -195, 10, -2 },
                  { 26, 10, -2 },
                  { -43, 10, -1 },
                  { -19, 10, -2 },
                  { 183, 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 { 1417803, 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 { 3921, 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,
              133,
              64,
              38,
              73,
              81,
              32,
              98,
              139,
              96,
              71,
              121,
              143,
              35,
              34,
              120,
              82,
              105,
              66,
              85,
              27,
              107,
              77,
              37,
              130,
              57,
              101,
              102,
              46,
              51,
              90,
              128,
              113,
              106,
              97,
              30,
              140,
              137,
              141,
              89,
              136,
              131,
              42,
              31,
              78,
              70,
              49,
              95,
              112,
              83,
              146,
              72,
              132,
              4,
              109,
              92,
              65,
              60,
              99,
              24,
              125,
              56,
              116,
              75,
              52,
              25,
              135,
              87,
              127,
              39,
              123,
              63,
              12,
              93,
              111,
              129,
              44,
              103,
              91,
              62,
              122,
              47,
              138,
              48,
              145,
              84,
              118,
              108,
              76,
              41,
              18,
              50,
              134,
              59,
              68,
              104,
              15,
              55,
              54,
              119,
              43,
              28,
              17,
              94,
              86,
              58,
              14,
              53,
              8,
              117,
              79,
              3,
              142,
              9,
              45,
              11,
              2,
              16,
              144,
              26,
              29,
              124,
              100,
              5,
              36,
              20,
              6,
              33,
              88,
              67,
              10,
              147,
              40,
              110,
              61,
              23,
              115,
              74,
              7,
              69,
              126,
              21,
              13,
              114,
              80,
              19,
              22
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 -0.33",
          "10 -0.57",
          "11 0.34",
          "12 0.41",
          "13 -0.14",
          "14 0.05",
          "18 0.33",
          "19 0.08",
          "2 -0.08",
          "20 0.1",
          "21 0.66",
          "22 0.05",
          "23 0.46",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.34",
          "30 -0.14",
          "31 -0.15",
          "32 -0.15",
          "33 0.28",
          "34 1.16",
          "4 -0.34",
          "48 0.15",
          "49 0.15",
          "5 -0.34",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "58 0.4",
          "6 -0.36",
          "7 -0.43",
          "8 -0.68",
          "9 -0.57"
        }
      },
      {
        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 { 11, 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 {
          "10",
          "1 10 acceptor",
          "1 17 hydrophobe",
          "1 6 acceptor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 acceptor",
          "3 11 15 16 hydrophobe",
          "5 2 10 13 14 18 rings",
          "6 19 20 24 25 26 27 rings",
          "6 22 28 29 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 1
    }
  }
}