PC-Compounds ::= {
  {
    id {
      id cid 1045135
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        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,
        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,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        32,
        32,
        34,
        34,
        35
      },
      aid2 {
        19,
        33,
        33,
        33,
        24,
        31,
        56,
        31,
        14,
        15,
        18,
        16,
        17,
        19,
        18,
        20,
        20,
        23,
        25,
        18,
        22,
        19,
        26,
        44,
        16,
        36,
        37,
        17,
        38,
        39,
        40,
        41,
        42,
        43,
        21,
        22,
        24,
        45,
        29,
        46,
        47,
        27,
        27,
        48,
        28,
        30,
        31,
        32,
        33,
        49,
        50,
        51,
        34,
        52,
        35,
        53,
        35,
        54,
        55
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -35652, 10, -4 },
              { -74935, 10, -4 },
              { -56554, 10, -4 },
              { -7302, 10, -3 },
              { 57441, 10, -4 },
              { 81143, 10, -4 },
              { 88477, 10, -4 },
              { 2174, 10, -4 },
              { -24214, 10, -4 },
              { 2482, 10, -3 },
              { 48354, 10, -4 },
              { 17395, 10, -4 },
              { -4751, 10, -3 },
              { -213, 10, -4 },
              { -8644, 10, -4 },
              { -13573, 10, -4 },
              { -21932, 10, -4 },
              { 15425, 10, -4 },
              { -35792, 10, -4 },
              { 37711, 10, -4 },
              { 40745, 10, -4 },
              { 30253, 10, -4 },
              { 44661, 10, -4 },
              { 54728, 10, -4 },
              { 61373, 10, -4 },
              { -51858, 10, -4 },
              { 65249, 10, -4 },
              { -60839, 10, -4 },
              { 44652, 10, -4 },
              { -46927, 10, -4 },
              { 79514, 10, -4 },
              { -65004, 10, -4 },
              { -66223, 10, -4 },
              { -51092, 10, -4 },
              { -60131, 10, -4 },
              { -186, 10, -4 },
              { 7537, 10, -4 },
              { -9303, 10, -4 },
              { -6807, 10, -4 },
              { -13003, 10, -4 },
              { -15547, 10, -4 },
              { -2984, 10, -3 },
              { -21687, 10, -4 },
              { -54409, 10, -4 },
              { 3182, 10, -3 },
              { 51929, 10, -4 },
              { 34983, 10, -4 },
              { 68521, 10, -4 },
              { 42177, 10, -4 },
              { 54465, 10, -4 },
              { 37294, 10, -4 },
              { -40095, 10, -4 },
              { -72037, 10, -4 },
              { -47345, 10, -4 },
              { -63383, 10, -4 },
              { 90611, 10, -4 }
            },
            y {
              { -31032, 10, -4 },
              { 21383, 10, -4 },
              { 14201, 10, -4 },
              { 434, 10, -4 },
              { 25995, 10, -4 },
              { 21599, 10, -4 },
              { 278, 10, -4 },
              { -3092, 10, -4 },
              { -12683, 10, -4 },
              { -7392, 10, -4 },
              { -11628, 10, -4 },
              { 13979, 10, -4 },
              { -10593, 10, -4 },
              { -17474, 10, -4 },
              { 5905, 10, -4 },
              { -21581, 10, -4 },
              { 1512, 10, -4 },
              { 1397, 10, -4 },
              { -1737, 10, -3 },
              { -3164, 10, -4 },
              { 9791, 10, -4 },
              { 17936, 10, -4 },
              { -25018, 10, -4 },
              { 14662, 10, -4 },
              { -7038, 10, -4 },
              { -2707, 10, -4 },
              { 515, 10, -3 },
              { 7644, 10, -4 },
              { -34567, 10, -4 },
              { -5617, 10, -4 },
              { 8385, 10, -4 },
              { 15298, 10, -4 },
              { 10877, 10, -4 },
              { 2037, 10, -4 },
              { 12494, 10, -4 },
              { -19567, 10, -4 },
              { -23708, 10, -4 },
              { 5792, 10, -4 },
              { 1624, 10, -3 },
              { -20484, 10, -4 },
              { -32169, 10, -4 },
              { 765, 10, -3 },
              { 3249, 10, -4 },
              { -11619, 10, -4 },
              { 28097, 10, -4 },
              { -28609, 10, -4 },
              { -25238, 10, -4 },
              { -14484, 10, -4 },
              { -44695, 10, -4 },
              { -34905, 10, -4 },
              { -31606, 10, -4 },
              { -13866, 10, -4 },
              { 23488, 10, -4 },
              { -184, 10, -4 },
              { 18442, 10, -4 },
              { 24158, 10, -4 }
            },
            z {
              { -17305, 10, -4 },
              { -10117, 10, -4 },
              { -19117, 10, -4 },
              { -15623, 10, -4 },
              { -6895, 10, -4 },
              { 3744, 10, -4 },
              { -83, 10, -4 },
              { -199, 10, -3 },
              { -2317, 10, -4 },
              { 1764, 10, -4 },
              { 5583, 10, -4 },
              { -6569, 10, -4 },
              { -5428, 10, -4 },
              { -4076, 10, -4 },
              { -6252, 10, -4 },
              { 2066, 10, -4 },
              { -128, 10, -4 },
              { -2287, 10, -4 },
              { -757, 10, -3 },
              { 1528, 10, -4 },
              { -2783, 10, -4 },
              { -6713, 10, -4 },
              { 9979, 10, -4 },
              { -3145, 10, -4 },
              { 522, 10, -3 },
              { 55, 10, -2 },
              { 1264, 10, -4 },
              { 3482, 10, -4 },
              { -1805, 10, -4 },
              { 18119, 10, -4 },
              { 1506, 10, -4 },
              { 14375, 10, -4 },
              { -10079, 10, -4 },
              { 29012, 10, -4 },
              { 27139, 10, -4 },
              { -14846, 10, -4 },
              { 525, 10, -4 },
              { -17203, 10, -4 },
              { -3082, 10, -4 },
              { 12979, 10, -4 },
              { 243, 10, -4 },
              { -4526, 10, -4 },
              { 10689, 10, -4 },
              { -12836, 10, -4 },
              { -10175, 10, -4 },
              { 17383, 10, -4 },
              { 15136, 10, -4 },
              { 8581, 10, -4 },
              { 1527, 10, -4 },
              { -6656, 10, -4 },
              { -9355, 10, -4 },
              { 19908, 10, -4 },
              { 13151, 10, -4 },
              { 38961, 10, -4 },
              { 35625, 10, -4 },
              { 3975, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000FF28F00000002"
              },
              {
                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 { 1225871, 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 { 55913, 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 {
                  "10 15 17894911819317389001",
                  "10554248 39 18202000984533373663",
                  "10906281 52 18262248832342929534",
                  "11315181 36 18131632305592211993",
                  "11477941 20 15482667958358169137",
                  "12422481 6 18113623365738367335",
                  "12539765 74 18200045070540714052",
                  "13782708 43 13046220627920717492",
                  "14394314 77 18412266146563967152",
                  "15021287 119 17967817188666200733",
                  "15064981 113 16988277569806528221",
                  "15142383 8 17967248689751961788",
                  "15183329 4 18272650142930746977",
                  "15276724 80 18337383859977967452",
                  "15352257 5 15068337917230171688",
                  "15400415 2 18338796840316269406",
                  "15461852 350 16487252196928823333",
                  "1577012 14 17917998239633789739",
                  "17093844 174 17312821585429722585",
                  "1754908 1 14779542439990461916",
                  "195137 175 18343867736166386488",
                  "2026 5 11964204352901945408",
                  "20511986 3 18272361010096250666",
                  "21033650 10 15626235589458756227",
                  "21130935 74 18271525399146223082",
                  "21298829 104 18342178873463204434",
                  "21756936 100 17489599961427278683",
                  "21814621 53 17313668127282885683",
                  "23081809 10 17632296735815048099",
                  "23522609 53 18194425470031002508",
                  "23576562 1 16629103554771807024",
                  "394071 54 18409172082668688962",
                  "397830 11 16516260655048751525",
                  "4073 2 17895195562274559978",
                  "4169191 19 18342458127678052871",
                  "5028188 123 18059019497169357244",
                  "504579 68 17846776321334785310",
                  "504843 32 18272088335983030895",
                  "5104073 3 18337107981438673666",
                  "6009941 240 17022621970962656857",
                  "6086070 43 17703219728131207107",
                  "6328613 192 18342739636750667072",
                  "6691757 9 17846786234473297219",
                  "7226269 152 17846787291018869801",
                  "9953998 17 14996281423178397005"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 65482, 10, -2 },
                  { 2541, 10, -2 },
                  { 286, 10, -2 },
                  { 168, 10, -2 },
                  { 1312, 10, -2 },
                  { 193, 10, -2 },
                  { -81, 10, -2 },
                  { -1252, 10, -2 },
                  { -188, 10, -2 },
                  { 117, 10, -2 },
                  { 55, 10, -2 },
                  { -451, 10, -2 },
                  { -36, 10, -2 },
                  { -223, 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 { 1412585, 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 { 363, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              91,
              36,
              47,
              58,
              25,
              26,
              88,
              71,
              53,
              15,
              24,
              87,
              77,
              63,
              74,
              9,
              42,
              13,
              59,
              17,
              32,
              31,
              7,
              12,
              70,
              79,
              35,
              20,
              57,
              18,
              10,
              76,
              78,
              14,
              28,
              11,
              90,
              85,
              65,
              80,
              4,
              38,
              19,
              48,
              73,
              8,
              45,
              16,
              49,
              6,
              30,
              29,
              5,
              46,
              62,
              44,
              89,
              66,
              55,
              23,
              67,
              86,
              61,
              52,
              54,
              40,
              64,
              72,
              60,
              81,
              83,
              33,
              34,
              37,
              56,
              41,
              39,
              84,
              22,
              21,
              43,
              82,
              69,
              3,
              68,
              1,
              75,
              50,
              27,
              51
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.38",
          "10 -0.62",
          "11 -0.57",
          "12 -0.62",
          "13 -0.55",
          "14 0.37",
          "15 0.37",
          "16 0.3",
          "17 0.3",
          "18 0.72",
          "19 0.5",
          "2 -0.34",
          "20 0.41",
          "21 0.09",
          "22 0.16",
          "23 0.37",
          "24 0.47",
          "25 -0.05",
          "26 0.12",
          "27 0.03",
          "28 -0.14",
          "3 -0.34",
          "30 -0.15",
          "31 0.71",
          "32 -0.15",
          "33 1.16",
          "34 -0.15",
          "35 -0.15",
          "4 -0.34",
          "44 0.37",
          "45 0.15",
          "48 0.15",
          "5 -0.57",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.5",
          "6 -0.65",
          "7 -0.57",
          "8 -0.84",
          "9 -0.66"
        }
      },
      {
        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 { 82, 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 1 acceptor",
          "1 13 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 6 7 31 anion",
          "4 8 10 12 18 cation",
          "6 10 12 18 20 21 22 rings",
          "6 11 20 21 24 25 27 rings",
          "6 26 28 30 32 34 35 rings",
          "6 8 9 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}