PC-Compounds ::= {
  {
    id {
      id cid 60191438
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        29,
        31,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        36,
        36,
        36
      },
      aid2 {
        13,
        48,
        14,
        18,
        33,
        36,
        8,
        10,
        14,
        11,
        15,
        18,
        18,
        29,
        60,
        9,
        11,
        37,
        10,
        12,
        38,
        13,
        39,
        40,
        41,
        16,
        17,
        42,
        43,
        15,
        44,
        45,
        19,
        46,
        20,
        47,
        22,
        49,
        22,
        50,
        23,
        24,
        27,
        51,
        28,
        25,
        52,
        53,
        26,
        54,
        55,
        26,
        56,
        57,
        58,
        59,
        30,
        61,
        62,
        30,
        31,
        32,
        33,
        63,
        34,
        64,
        35,
        35,
        65,
        66,
        67,
        68,
        69
      },
      order {
        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,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 11,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 12,
        bottom 10,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 5,
        top 9,
        bottom 13,
        below 39,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { 3952, 10, -4 },
              { 29653, 10, -4 },
              { 30448, 10, -4 },
              { 8782, 10, -3 },
              { 1268, 10, -3 },
              { 29405, 10, -4 },
              { 48779, 10, -4 },
              { 7058, 10, -4 },
              { -5107, 10, -4 },
              { 141, 10, -4 },
              { 16294, 10, -4 },
              { -19167, 10, -4 },
              { -5188, 10, -4 },
              { 2574, 10, -3 },
              { 35466, 10, -4 },
              { -20648, 10, -4 },
              { -30429, 10, -4 },
              { 35877, 10, -4 },
              { -33391, 10, -4 },
              { -43171, 10, -4 },
              { -81451, 10, -4 },
              { -44654, 10, -4 },
              { -95119, 10, -4 },
              { -7371, 10, -3 },
              { -9185, 10, -3 },
              { -78121, 10, -4 },
              { -82081, 10, -4 },
              { -57708, 10, -4 },
              { 55531, 10, -4 },
              { -68674, 10, -4 },
              { 68506, 10, -4 },
              { 49213, 10, -4 },
              { 75162, 10, -4 },
              { 55871, 10, -4 },
              { 68846, 10, -4 },
              { 94027, 10, -4 },
              { 5647, 10, -4 },
              { -414, 10, -3 },
              { 727, 10, -4 },
              { 12544, 10, -4 },
              { 17558, 10, -4 },
              { -6392, 10, -4 },
              { -1486, 10, -3 },
              { 42412, 10, -4 },
              { 41066, 10, -4 },
              { -12191, 10, -4 },
              { -29367, 10, -4 },
              { 209, 10, -4 },
              { -34392, 10, -4 },
              { -51853, 10, -4 },
              { -76812, 10, -4 },
              { -100954, 10, -4 },
              { -100995, 10, -4 },
              { -62863, 10, -4 },
              { -76481, 10, -4 },
              { -91393, 10, -4 },
              { -99503, 10, -4 },
              { -78491, 10, -4 },
              { -71054, 10, -4 },
              { 53889, 10, -4 },
              { -86945, 10, -4 },
              { -88234, 10, -4 },
              { 73494, 10, -4 },
              { 39076, 10, -4 },
              { 50929, 10, -4 },
              { 73423, 10, -4 },
              { 88666, 10, -4 },
              { 95349, 10, -4 },
              { 104033, 10, -4 }
            },
            y {
              { 38167, 10, -4 },
              { 42284, 10, -4 },
              { -922, 10, -3 },
              { -23803, 10, -4 },
              { 28553, 10, -4 },
              { 11593, 10, -4 },
              { -1734, 10, -4 },
              { 17539, 10, -4 },
              { 26793, 10, -4 },
              { 3546, 10, -3 },
              { 14437, 10, -4 },
              { 20625, 10, -4 },
              { 32849, 10, -4 },
              { 32199, 10, -4 },
              { 22219, 10, -4 },
              { 68, 10, -2 },
              { 28853, 10, -4 },
              { -611, 10, -4 },
              { 1202, 10, -4 },
              { 23254, 10, -4 },
              { -22213, 10, -4 },
              { 9429, 10, -4 },
              { -28821, 10, -4 },
              { -28073, 10, -4 },
              { -43171, 10, -4 },
              { -4267, 10, -3 },
              { -7041, 10, -4 },
              { 3695, 10, -4 },
              { -13575, 10, -4 },
              { -1143, 10, -4 },
              { -12852, 10, -4 },
              { -25947, 10, -4 },
              { -24502, 10, -4 },
              { -37596, 10, -4 },
              { -36874, 10, -4 },
              { -36105, 10, -4 },
              { 8973, 10, -4 },
              { 32286, 10, -4 },
              { 46132, 10, -4 },
              { 5957, 10, -4 },
              { 22919, 10, -4 },
              { 2217, 10, -3 },
              { 37772, 10, -4 },
              { 27721, 10, -4 },
              { 17652, 10, -4 },
              { 15, 10, -4 },
              { 39632, 10, -4 },
              { 36469, 10, -4 },
              { -9596, 10, -4 },
              { 298, 10, -2 },
              { -25619, 10, -4 },
              { -24009, 10, -4 },
              { -28374, 10, -4 },
              { -2721, 10, -3 },
              { -23112, 10, -4 },
              { -49589, 10, -4 },
              { -47305, 10, -4 },
              { -46397, 10, -4 },
              { -48973, 10, -4 },
              { 6859, 10, -4 },
              { -3519, 10, -4 },
              { -3513, 10, -4 },
              { -3241, 10, -4 },
              { -27107, 10, -4 },
              { -47225, 10, -4 },
              { -46307, 10, -4 },
              { -41009, 10, -4 },
              { -42708, 10, -4 },
              { -3368, 10, -3 }
            },
            z {
              { 2835, 10, -3 },
              { 10217, 10, -4 },
              { -20188, 10, -4 },
              { 9734, 10, -4 },
              { 306, 10, -3 },
              { -10036, 10, -4 },
              { -7986, 10, -4 },
              { -4496, 10, -4 },
              { -6669, 10, -4 },
              { 4954, 10, -4 },
              { -16051, 10, -4 },
              { -5678, 10, -4 },
              { 18839, 10, -4 },
              { 4393, 10, -4 },
              { -1748, 10, -4 },
              { -456, 10, -3 },
              { -589, 10, -3 },
              { -13229, 10, -4 },
              { -3652, 10, -4 },
              { -4982, 10, -4 },
              { -138, 10, -3 },
              { -3865, 10, -4 },
              { 104, 10, -4 },
              { 10386, 10, -4 },
              { 4104, 10, -4 },
              { 10831, 10, -4 },
              { -1173, 10, -4 },
              { -293, 10, -3 },
              { -4104, 10, -4 },
              { -214, 10, -3 },
              { 968, 10, -4 },
              { -5363, 10, -4 },
              { 4778, 10, -4 },
              { -1553, 10, -4 },
              { 3516, 10, -4 },
              { 13441, 10, -4 },
              { 2214, 10, -4 },
              { -16194, 10, -4 },
              { 2512, 10, -4 },
              { -21846, 10, -4 },
              { -22883, 10, -4 },
              { 20963, 10, -4 },
              { 20261, 10, -4 },
              { -8187, 10, -4 },
              { 6474, 10, -4 },
              { -4593, 10, -4 },
              { -676, 10, -3 },
              { 37163, 10, -4 },
              { -2833, 10, -4 },
              { -5158, 10, -4 },
              { -10747, 10, -4 },
              { 805, 10, -3 },
              { -9117, 10, -4 },
              { 9203, 10, -4 },
              { 19772, 10, -4 },
              { -4771, 10, -4 },
              { 1075, 10, -3 },
              { 21117, 10, -4 },
              { 5309, 10, -4 },
              { -6186, 10, -4 },
              { 8005, 10, -4 },
              { -9534, 10, -4 },
              { 1978, 10, -4 },
              { -8995, 10, -4 },
              { -2482, 10, -4 },
              { 6293, 10, -4 },
              { 21636, 10, -4 },
              { 4803, 10, -4 },
              { 17169, 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 "039672CE00000002"
              },
              {
                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 { 1073703, 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 { 56129, 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 {
                  "10100884 174 18259984877007640154",
                  "10883706 17 18261114075406439958",
                  "11409948 8 18342163493971165226",
                  "11411753 3 18263623170233255389",
                  "11621639 183 11671772793667998461",
                  "117089 54 18410579474568619995",
                  "11828532 37 18262243316824505139",
                  "12013929 27 18040718056314000447",
                  "12013929 94 18410294697494781758",
                  "13782708 43 18409453609464426277",
                  "13974486 7 18334286582778103011",
                  "14359421 15 17748821900386006915",
                  "15152005 304 18339372876677066847",
                  "15183329 4 10810213006294886868",
                  "15347591 1 18408604755891074445",
                  "15455200 90 10735592570986220386",
                  "15950262 2 10807931561857588045",
                  "16990366 60 18410293609686368259",
                  "19303781 99 18410000044693458823",
                  "19841028 212 18409451388158855369",
                  "2026 5 18114179688157019043",
                  "20721686 146 9655576318312737059",
                  "208703 8 18408317779113290183",
                  "21130935 74 18339928233850137665",
                  "212700 22 18337665321906953910",
                  "21344244 78 16558758918567407177",
                  "21585483 132 17968371256289988130",
                  "21987483 16 18408598159669438714",
                  "22899556 10 17405695369681527008",
                  "23569943 247 18336550430902682635",
                  "24983565 74 18266732657946910535",
                  "393628 194 10087632685850985035",
                  "406291 66 18334858320745678079",
                  "439807 62 18335706027025250869",
                  "4461854 278 17561081402123481190",
                  "50009960 94 18412825794331031943",
                  "5718773 13 18408605851222551543",
                  "6201320 82 9439126502535684391"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 70244, 10, -2 },
                  { 3064, 10, -2 },
                  { 707, 10, -2 },
                  { 139, 10, -2 },
                  { 2006, 10, -2 },
                  { 196, 10, -2 },
                  { 51, 10, -2 },
                  { 5928, 10, -2 },
                  { 593, 10, -2 },
                  { -34, 10, -2 },
                  { 321, 10, -2 },
                  { -105, 10, -2 },
                  { -9, 10, -1 },
                  { 86, 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 { 1505408, 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 { 3847, 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 {
              2,
              102,
              110,
              65,
              69,
              105,
              27,
              112,
              100,
              41,
              44,
              63,
              29,
              94,
              28,
              87,
              61,
              25,
              81,
              84,
              42,
              59,
              76,
              6,
              80,
              78,
              31,
              20,
              109,
              17,
              77,
              50,
              73,
              21,
              14,
              108,
              89,
              106,
              37,
              104,
              82,
              72,
              39,
              49,
              71,
              67,
              57,
              19,
              86,
              95,
              111,
              30,
              10,
              68,
              92,
              98,
              26,
              51,
              101,
              43,
              62,
              79,
              54,
              11,
              64,
              12,
              33,
              56,
              22,
              107,
              55,
              13,
              70,
              88,
              46,
              113,
              85,
              96,
              60,
              74,
              35,
              16,
              66,
              38,
              53,
              97,
              58,
              8,
              18,
              90,
              83,
              45,
              99,
              93,
              5,
              91,
              32,
              23,
              52,
              48,
              7,
              3,
              75,
              34,
              47,
              15,
              40,
              103,
              24,
              36,
              9,
              4,
              1
            }
          }
        }
      }
    },
    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 {
          "41",
          "1 -0.68",
          "10 0.22",
          "11 0.3",
          "12 -0.11",
          "13 0.28",
          "14 0.57",
          "15 0.36",
          "16 -0.15",
          "17 -0.15",
          "18 0.69",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "22 0.07",
          "27 0.2",
          "28 -0.07",
          "29 0.12",
          "3 -0.57",
          "30 -0.2",
          "31 -0.15",
          "32 -0.15",
          "33 0.08",
          "34 -0.15",
          "35 -0.15",
          "36 0.28",
          "4 -0.36",
          "46 0.15",
          "47 0.15",
          "48 0.4",
          "49 0.15",
          "5 -0.51",
          "50 0.15",
          "6 -0.66",
          "60 0.37",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.55",
          "8 0.22",
          "9 0.11"
        }
      },
      {
        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 { 9, 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "4 5 8 9 10 rings",
          "5 21 23 24 25 26 rings",
          "6 12 16 17 19 20 22 rings",
          "6 29 31 32 33 34 35 rings",
          "6 5 6 8 11 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}