PC-Compounds ::= {
  {
    id {
      id cid 41165089
    },
    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
      },
      element {
        s,
        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,
        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,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        21,
        22,
        14,
        27,
        30,
        28,
        31,
        23,
        9,
        12,
        14,
        20,
        22,
        22,
        23,
        45,
        10,
        13,
        32,
        11,
        33,
        34,
        12,
        15,
        16,
        35,
        36,
        37,
        17,
        18,
        38,
        19,
        39,
        20,
        40,
        41,
        19,
        42,
        43,
        21,
        44,
        24,
        25,
        26,
        28,
        46,
        27,
        47,
        29,
        29,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 13,
        bottom 10,
        below 32,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -6155, 10, -4 },
              { 25117, 10, -4 },
              { -68528, 10, -4 },
              { -73573, 10, -4 },
              { -23998, 10, -4 },
              { 4506, 10, -3 },
              { -432, 10, -4 },
              { -23208, 10, -4 },
              { 52992, 10, -4 },
              { 67609, 10, -4 },
              { 67278, 10, -4 },
              { 54142, 10, -4 },
              { 51916, 10, -4 },
              { 31308, 10, -4 },
              { 78111, 10, -4 },
              { 51605, 10, -4 },
              { 23608, 10, -4 },
              { 75635, 10, -4 },
              { 62477, 10, -4 },
              { 11115, 10, -4 },
              { 9982, 10, -4 },
              { -10173, 10, -4 },
              { -29435, 10, -4 },
              { -43956, 10, -4 },
              { -52045, 10, -4 },
              { -49494, 10, -4 },
              { -63119, 10, -4 },
              { -65672, 10, -4 },
              { -71208, 10, -4 },
              { -59689, 10, -4 },
              { -67269, 10, -4 },
              { 496, 10, -2 },
              { 74851, 10, -4 },
              { 7004, 10, -3 },
              { 55239, 10, -4 },
              { 41603, 10, -4 },
              { 58053, 10, -4 },
              { 8828, 10, -3 },
              { 41583, 10, -4 },
              { 29391, 10, -4 },
              { 21032, 10, -4 },
              { 83942, 10, -4 },
              { 60712, 10, -4 },
              { 17589, 10, -4 },
              { -28919, 10, -4 },
              { -47318, 10, -4 },
              { -42928, 10, -4 },
              { -81827, 10, -4 },
              { -65701, 10, -4 },
              { -52098, 10, -4 },
              { -553, 10, -2 },
              { -75025, 10, -4 },
              { -63182, 10, -4 },
              { -59769, 10, -4 }
            },
            y {
              { -23954, 10, -4 },
              { -2302, 10, -4 },
              { -23092, 10, -4 },
              { 2417, 10, -3 },
              { 14876, 10, -4 },
              { 2491, 10, -4 },
              { 97, 10, -4 },
              { -712, 10, -3 },
              { 6205, 10, -4 },
              { 2412, 10, -4 },
              { 1322, 10, -4 },
              { 93, 10, -3 },
              { 21217, 10, -4 },
              { 776, 10, -4 },
              { -48, 10, -4 },
              { -908, 10, -4 },
              { 2676, 10, -4 },
              { -1759, 10, -4 },
              { -2202, 10, -4 },
              { -5557, 10, -4 },
              { -18522, 10, -4 },
              { -8691, 10, -4 },
              { 42, 10, -2 },
              { 2929, 10, -4 },
              { 14289, 10, -4 },
              { -9633, 10, -4 },
              { -10833, 10, -4 },
              { 13088, 10, -4 },
              { 527, 10, -4 },
              { -34284, 10, -4 },
              { 36699, 10, -4 },
              { 551, 10, -4 },
              { 9818, 10, -4 },
              { -7386, 10, -4 },
              { 27225, 10, -4 },
              { 24113, 10, -4 },
              { 23909, 10, -4 },
              { 93, 10, -4 },
              { -1222, 10, -4 },
              { -135, 10, -4 },
              { 13287, 10, -4 },
              { -284, 10, -3 },
              { -3576, 10, -4 },
              { -24883, 10, -4 },
              { -15247, 10, -4 },
              { 23833, 10, -4 },
              { -18235, 10, -4 },
              { -409, 10, -4 },
              { -43212, 10, -4 },
              { -33726, 10, -4 },
              { -35593, 10, -4 },
              { 44404, 10, -4 },
              { 37103, 10, -4 },
              { 39108, 10, -4 }
            },
            z {
              { -17973, 10, -4 },
              { 7487, 10, -4 },
              { 901, 10, -3 },
              { 4631, 10, -4 },
              { 1101, 10, -4 },
              { -3597, 10, -4 },
              { -10421, 10, -4 },
              { -7338, 10, -4 },
              { -15694, 10, -4 },
              { -12513, 10, -4 },
              { 2399, 10, -4 },
              { 7154, 10, -4 },
              { -18612, 10, -4 },
              { -2714, 10, -4 },
              { 10939, 10, -4 },
              { 20668, 10, -4 },
              { -15563, 10, -4 },
              { 24554, 10, -4 },
              { 29374, 10, -4 },
              { -15469, 10, -4 },
              { -20031, 10, -4 },
              { -11238, 10, -4 },
              { -1516, 10, -4 },
              { 1397, 10, -4 },
              { 1655, 10, -4 },
              { 3872, 10, -4 },
              { 6605, 10, -4 },
              { 4385, 10, -4 },
              { 6861, 10, -4 },
              { 858, 10, -3 },
              { 2008, 10, -4 },
              { -2442, 10, -3 },
              { -16031, 10, -4 },
              { -16776, 10, -4 },
              { -10074, 10, -4 },
              { -20813, 10, -4 },
              { -27272, 10, -4 },
              { 7165, 10, -4 },
              { 2476, 10, -3 },
              { -24375, 10, -4 },
              { -16457, 10, -4 },
              { 31472, 10, -4 },
              { 4001, 10, -3 },
              { -24333, 10, -4 },
              { -9443, 10, -4 },
              { -403, 10, -4 },
              { 4079, 10, -4 },
              { 8987, 10, -4 },
              { 10595, 10, -4 },
              { 16456, 10, -4 },
              { -1371, 10, -4 },
              { 2628, 10, -4 },
              { -8146, 10, -4 },
              { 9618, 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 "0274212100000001"
              },
              {
                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 { 1046691, 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 { 45759, 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 18272368715425529960",
                  "10299344 5 17675925408507255226",
                  "10835480 77 18200600177636127205",
                  "11646440 116 17203618107021558936",
                  "12373685 5 18261383426587389799",
                  "13533116 47 16805322198083504324",
                  "13560911 23 18261115197104904993",
                  "13673619 4 15213013835193749758",
                  "13685833 64 14345798236040402732",
                  "13690498 29 9439393615642007585",
                  "13782708 43 14996548570033418890",
                  "13878862 14 15051727608703334290",
                  "14294032 229 18201999962394214199",
                  "14461889 52 18343029903832063439",
                  "14598715 104 17988638558899564225",
                  "15289351 153 17346036641788047330",
                  "15352257 5 15430034353551825650",
                  "1577012 14 17967537878120677524",
                  "16994733 274 13901914396839043747",
                  "20157964 124 14836409134160062372",
                  "2026 5 13190341262522079705",
                  "20554085 129 18060415794520214638",
                  "20567600 254 17704349948785757199",
                  "21033648 29 18059855060379248788",
                  "23522609 53 17459776815655071325",
                  "23559900 14 18124053251783640871",
                  "23569943 247 16009293332408687961",
                  "249999 5 17987242140309246302",
                  "2838139 119 15410621371482286170",
                  "3633792 109 12535360012965837308",
                  "3663271 9 17894916256045109433",
                  "397638 26 18060699498263243963",
                  "437815 12 13479132406398502551",
                  "4403749 210 18060413634552715199",
                  "5385378 56 17989208106028390446",
                  "54039377 194 16588575415566691562",
                  "58083652 198 17677037053322963972",
                  "59682541 35 17632301215993913067",
                  "6695519 79 17631192873876953543",
                  "6698420 124 15769230426182495831"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60339, 10, -2 },
                  { 2694, 10, -2 },
                  { 257, 10, -2 },
                  { 219, 10, -2 },
                  { 345, 10, -2 },
                  { 15, 10, -2 },
                  { -66, 10, -2 },
                  { 788, 10, -2 },
                  { -1408, 10, -2 },
                  { 813, 10, -2 },
                  { 35, 10, -2 },
                  { -547, 10, -2 },
                  { -43, 10, -2 },
                  { 44, 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 { 1295395, 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 { 3369, 10, -1 }
              }
            }
          }
        },
        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 {
              1,
              96,
              63,
              131,
              52,
              57,
              168,
              137,
              103,
              53,
              44,
              134,
              145,
              6,
              171,
              92,
              66,
              93,
              21,
              75,
              144,
              83,
              70,
              18,
              77,
              117,
              154,
              192,
              109,
              140,
              105,
              112,
              132,
              65,
              100,
              17,
              9,
              187,
              153,
              146,
              128,
              156,
              191,
              126,
              167,
              173,
              15,
              123,
              72,
              87,
              158,
              55,
              130,
              32,
              47,
              142,
              189,
              81,
              34,
              143,
              69,
              74,
              5,
              61,
              23,
              150,
              50,
              35,
              39,
              49,
              118,
              176,
              106,
              64,
              76,
              175,
              58,
              12,
              186,
              99,
              149,
              182,
              38,
              54,
              116,
              180,
              26,
              43,
              188,
              91,
              37,
              172,
              48,
              11,
              62,
              193,
              194,
              60,
              24,
              33,
              97,
              31,
              178,
              73,
              113,
              190,
              148,
              7,
              79,
              27,
              152,
              165,
              129,
              84,
              95,
              121,
              111,
              164,
              36,
              67,
              157,
              88,
              127,
              78,
              56,
              151,
              59,
              120,
              122,
              184,
              4,
              29,
              114,
              133,
              71,
              101,
              98,
              179,
              174,
              162,
              51,
              45,
              16,
              161,
              181,
              166,
              124,
              3,
              141,
              68,
              22,
              183,
              10,
              82,
              135,
              125,
              89,
              102,
              85,
              90,
              136,
              163,
              138,
              25,
              41,
              185,
              155,
              42,
              8,
              170,
              108,
              107,
              115,
              147,
              13,
              40,
              177,
              14,
              159,
              46,
              169,
              160,
              2,
              94,
              28,
              86,
              139,
              30,
              104,
              119,
              20,
              110,
              80,
              19
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.08",
          "10 0.14",
          "11 -0.14",
          "12 0.12",
          "14 0.57",
          "15 -0.15",
          "16 -0.15",
          "17 0.24",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.05",
          "21 -0.11",
          "22 0.44",
          "23 0.54",
          "24 0.09",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "28 0.08",
          "29 -0.15",
          "3 -0.36",
          "30 0.28",
          "31 0.28",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.37",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.57",
          "6 -0.48",
          "7 -0.57",
          "8 -0.49",
          "9 0.3"
        }
      },
      {
        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 { 86, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 donor",
          "5 1 7 20 21 22 rings",
          "5 6 9 10 11 12 rings",
          "6 11 12 15 16 18 19 rings",
          "6 24 25 26 27 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}