PC-Compounds ::= {
  {
    id {
      id cid 73604009
    },
    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
      },
      element {
        o,
        o,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        11,
        62,
        22,
        63,
        7,
        12,
        13,
        5,
        9,
        10,
        25,
        6,
        26,
        27,
        14,
        15,
        28,
        11,
        24,
        29,
        11,
        16,
        17,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        20,
        40,
        41,
        21,
        42,
        43,
        18,
        44,
        45,
        19,
        46,
        47,
        22,
        48,
        49,
        22,
        50,
        51,
        23,
        52,
        53,
        23,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61
      },
      order {
        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,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 11,
        bottom 24,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 7,
        bottom 8,
        below 35,
        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
        },
        conformers {
          {
            x {
              { 26462, 10, -4 },
              { 82175, 10, -4 },
              { 295, 10, -3 },
              { -26343, 10, -4 },
              { -39558, 10, -4 },
              { -50173, 10, -4 },
              { 16198, 10, -4 },
              { 3996, 10, -3 },
              { -18635, 10, -4 },
              { -17644, 10, -4 },
              { 257, 10, -2 },
              { -4937, 10, -4 },
              { -3981, 10, -4 },
              { -61259, 10, -4 },
              { -56004, 10, -4 },
              { 48503, 10, -4 },
              { 46265, 10, -4 },
              { 62944, 10, -4 },
              { 6071, 10, -3 },
              { -72271, 10, -4 },
              { -67025, 10, -4 },
              { 69162, 10, -4 },
              { -77981, 10, -4 },
              { 14784, 10, -4 },
              { -28209, 10, -4 },
              { -43224, 10, -4 },
              { -37899, 10, -4 },
              { -45686, 10, -4 },
              { 20264, 10, -4 },
              { 39678, 10, -4 },
              { -2424, 10, -3 },
              { -17244, 10, -4 },
              { -16245, 10, -4 },
              { -22683, 10, -4 },
              { 21721, 10, -4 },
              { 121, 10, -4 },
              { -6998, 10, -4 },
              { -5407, 10, -4 },
              { 1915, 10, -4 },
              { -65635, 10, -4 },
              { -57052, 10, -4 },
              { -48246, 10, -4 },
              { -6013, 10, -3 },
              { 44261, 10, -4 },
              { 48528, 10, -4 },
              { 46045, 10, -4 },
              { 40775, 10, -4 },
              { 63368, 10, -4 },
              { 68914, 10, -4 },
              { 60981, 10, -4 },
              { 65127, 10, -4 },
              { -80291, 10, -4 },
              { -68241, 10, -4 },
              { -6269, 10, -3 },
              { -71378, 10, -4 },
              { 70201, 10, -4 },
              { -85354, 10, -4 },
              { -8328, 10, -3 },
              { 7062, 10, -4 },
              { 24122, 10, -4 },
              { 13174, 10, -4 },
              { 17379, 10, -4 },
              { 87424, 10, -4 }
            },
            y {
              { 8368, 10, -4 },
              { -666, 10, -4 },
              { -3645, 10, -4 },
              { -4704, 10, -4 },
              { -1162, 10, -4 },
              { 2821, 10, -4 },
              { -6433, 10, -4 },
              { 3409, 10, -4 },
              { 7928, 10, -4 },
              { -13415, 10, -4 },
              { 5483, 10, -4 },
              { 447, 10, -3 },
              { -1617, 10, -3 },
              { 11105, 10, -4 },
              { -9599, 10, -4 },
              { 15895, 10, -4 },
              { -8997, 10, -4 },
              { 13863, 10, -4 },
              { -10959, 10, -4 },
              { 14762, 10, -4 },
              { -5909, 10, -4 },
              { 1488, 10, -4 },
              { 2399, 10, -4 },
              { -10334, 10, -4 },
              { -10541, 10, -4 },
              { -9664, 10, -4 },
              { 6989, 10, -4 },
              { 9175, 10, -4 },
              { -14966, 10, -4 },
              { 1841, 10, -4 },
              { 13767, 10, -4 },
              { 14411, 10, -4 },
              { -8448, 10, -4 },
              { -22946, 10, -4 },
              { 14474, 10, -4 },
              { 13918, 10, -4 },
              { -601, 10, -4 },
              { -2259, 10, -3 },
              { -21893, 10, -4 },
              { 5472, 10, -4 },
              { 20306, 10, -4 },
              { -15138, 10, -4 },
              { -16447, 10, -4 },
              { 24503, 10, -4 },
              { 18442, 10, -4 },
              { -8195, 10, -4 },
              { -1808, 10, -3 },
              { 12954, 10, -4 },
              { 22727, 10, -4 },
              { -13478, 10, -4 },
              { -19564, 10, -4 },
              { 20116, 10, -4 },
              { 21613, 10, -4 },
              { -264, 10, -4 },
              { -15031, 10, -4 },
              { 3026, 10, -4 },
              { 5433, 10, -4 },
              { -3755, 10, -4 },
              { -17845, 10, -4 },
              { -14964, 10, -4 },
              { -1715, 10, -4 },
              { 9802, 10, -4 },
              { 733, 10, -3 }
            },
            z {
              { -15072, 10, -4 },
              { 4757, 10, -4 },
              { -4333, 10, -4 },
              { -4823, 10, -4 },
              { -11588, 10, -4 },
              { -1352, 10, -4 },
              { 1211, 10, -4 },
              { 3962, 10, -4 },
              { -841, 10, -4 },
              { -13948, 10, -4 },
              { -1106, 10, -4 },
              { 5034, 10, -4 },
              { -7634, 10, -4 },
              { -7986, 10, -4 },
              { 5523, 10, -4 },
              { 1362, 10, -4 },
              { -2519, 10, -4 },
              { 5849, 10, -4 },
              { 1982, 10, -4 },
              { 1942, 10, -4 },
              { 15426, 10, -4 },
              { -593, 10, -4 },
              { 8817, 10, -4 },
              { 15932, 10, -4 },
              { 427, 10, -3 },
              { -17486, 10, -4 },
              { -18751, 10, -4 },
              { 6382, 10, -4 },
              { -4343, 10, -4 },
              { 14824, 10, -4 },
              { 6539, 10, -4 },
              { -9595, 10, -4 },
              { -23641, 10, -4 },
              { -1596, 10, -3 },
              { 3749, 10, -4 },
              { 7303, 10, -4 },
              { 14532, 10, -4 },
              { 1135, 10, -4 },
              { -14904, 10, -4 },
              { -16327, 10, -4 },
              { -12217, 10, -4 },
              { 10908, 10, -4 },
              { -1999, 10, -4 },
              { 6667, 10, -4 },
              { -9308, 10, -4 },
              { -13457, 10, -4 },
              { 156, 10, -4 },
              { 16781, 10, -4 },
              { 3388, 10, -4 },
              { 12665, 10, -4 },
              { -3191, 10, -4 },
              { -3264, 10, -4 },
              { 9502, 10, -4 },
              { 23773, 10, -4 },
              { 19662, 10, -4 },
              { -114, 10, -2 },
              { 16335, 10, -4 },
              { 1443, 10, -4 },
              { 17851, 10, -4 },
              { 19349, 10, -4 },
              { 22507, 10, -4 },
              { -18237, 10, -4 },
              { 3001, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04631BA900000001"
              },
              {
                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 { 393662, 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 { 40596, 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 18410577288835915643",
                  "106641 1 15285360643670825044",
                  "10670039 82 15267064714740558739",
                  "11089746 13 15554724469842356387",
                  "11315181 36 15195562433903375943",
                  "11524674 6 17022906765780172651",
                  "11646440 116 18114181943120155964",
                  "11796584 16 17489304235496177998",
                  "11963148 33 14345789482839285913",
                  "12091667 2 18411134741257532975",
                  "12166972 35 14418138426162858247",
                  "12236239 1 18409726274655824878",
                  "12516196 113 15791731897268452965",
                  "12616971 3 18187364380460248047",
                  "12730499 353 17967248681352256410",
                  "13533116 47 16701743748797581654",
                  "13914758 101 12535354484551921987",
                  "14251752 14 17917991659422164601",
                  "14251764 18 17203325624470877871",
                  "14251764 46 16877662362182570699",
                  "14849402 71 17168718555710652012",
                  "14933364 13 18335420162164584877",
                  "15183329 4 14548740599438229019",
                  "15461852 350 18059565907240716413",
                  "15716309 27 14129058115049240933",
                  "1577012 14 18202275931412826254",
                  "15849732 13 18335139795389546924",
                  "15927050 60 18412822499733289839",
                  "17093844 174 17417807375007903991",
                  "18006028 8 11963389648142284471",
                  "18335252 114 18272078392458039261",
                  "18608769 82 17458346359537802946",
                  "20238998 120 12175620676881779962",
                  "20281389 69 18343862225385781169",
                  "21095086 128 14129052600675282264",
                  "21150785 3 10519987058591706953",
                  "21267235 1 18333733499128262604",
                  "22079108 93 17675922122820473914",
                  "22224240 67 15936410052525117592",
                  "22956985 138 14564467919451941064",
                  "23402539 116 17703781553024833892",
                  "23559900 14 16701726263542218130",
                  "23576562 1 14763483011150352416",
                  "246663 6 15213019341072693442",
                  "249057 3 18060419140663540124",
                  "3009799 131 13470689252160673618",
                  "3178227 256 18341621429510079425",
                  "328311 84 18186520986660116922",
                  "3545911 37 18113052740377759042",
                  "4073 2 18188490293695604058",
                  "4093350 32 18410570652880036890",
                  "4325135 7 17418375787853705776",
                  "4340502 62 17676206866304480155",
                  "465052 167 12973605529947782642",
                  "4938544 92 16443616897576625069",
                  "5104073 3 17096633323784610961",
                  "5758199 1 17603304851546679763",
                  "59682541 35 16660369207400167801",
                  "5969126 39 11458416951897781375",
                  "59755656 520 18113611317727958226",
                  "6328613 192 17132112485143107641",
                  "7226269 152 17489588965762108345",
                  "9953998 17 17821732733053491273"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 47719, 10, -2 },
                  { 2351, 10, -2 },
                  { 144, 10, -2 },
                  { 119, 10, -2 },
                  { 203, 10, -2 },
                  { 5, 10, -2 },
                  { -8, 10, -2 },
                  { 575, 10, -2 },
                  { -537, 10, -2 },
                  { -23, 10, -2 },
                  { 11, 10, -2 },
                  { 107, 10, -2 },
                  { -22, 10, -2 },
                  { 24, 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 { 961764, 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 { 277, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              18,
              151,
              214,
              253,
              267,
              238,
              234,
              125,
              88,
              75,
              140,
              97,
              274,
              265,
              193,
              28,
              203,
              221,
              74,
              82,
              52,
              183,
              14,
              219,
              175,
              277,
              155,
              169,
              159,
              239,
              98,
              30,
              200,
              46,
              110,
              106,
              73,
              186,
              58,
              276,
              15,
              124,
              31,
              135,
              68,
              275,
              197,
              204,
              191,
              261,
              210,
              148,
              181,
              185,
              77,
              259,
              8,
              146,
              129,
              251,
              131,
              137,
              230,
              90,
              220,
              132,
              263,
              184,
              152,
              47,
              134,
              87,
              56,
              60,
              211,
              29,
              270,
              128,
              262,
              272,
              93,
              177,
              10,
              232,
              215,
              208,
              205,
              139,
              21,
              55,
              266,
              35,
              249,
              231,
              171,
              223,
              141,
              118,
              240,
              69,
              114,
              176,
              213,
              228,
              53,
              222,
              25,
              101,
              50,
              116,
              91,
              229,
              157,
              64,
              104,
              254,
              100,
              247,
              209,
              173,
              144,
              16,
              248,
              264,
              199,
              4,
              12,
              103,
              227,
              71,
              182,
              26,
              165,
              7,
              109,
              11,
              236,
              257,
              9,
              54,
              48,
              187,
              119,
              174,
              256,
              34,
              156,
              84,
              243,
              13,
              278,
              107,
              70,
              23,
              94,
              244,
              37,
              206,
              113,
              79,
              235,
              138,
              207,
              72,
              61,
              250,
              189,
              194,
              279,
              153,
              121,
              78,
              36,
              142,
              57,
              95,
              136,
              190,
              170,
              150,
              143,
              233,
              49,
              105,
              27,
              115,
              126,
              242,
              188,
              195,
              38,
              271,
              86,
              130,
              218,
              212,
              268,
              6,
              245,
              108,
              252,
              32,
              83,
              133,
              44,
              24,
              166,
              120,
              66,
              281,
              96,
              192,
              224,
              154,
              17,
              201,
              255,
              89,
              160,
              85,
              273,
              172,
              145,
              117,
              41,
              123,
              162,
              149,
              111,
              241,
              168,
              62,
              225,
              102,
              147,
              158,
              40,
              99,
              80,
              179,
              43,
              216,
              2,
              19,
              20,
              246,
              81,
              163,
              122,
              226,
              112,
              258,
              167,
              161,
              76,
              217,
              42,
              45,
              269,
              196,
              5,
              237,
              260,
              92,
              51,
              180,
              67,
              3,
              202,
              39,
              198,
              164,
              63,
              127,
              178,
              33,
              65,
              59,
              22,
              280
            }
          }
        }
      }
    },
    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 {
          "10",
          "1 -0.68",
          "11 0.28",
          "12 0.27",
          "13 0.27",
          "2 -0.68",
          "22 0.28",
          "3 -0.81",
          "62 0.4",
          "63 0.4",
          "7 0.27"
        }
      },
      {
        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 {
          "8",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 cation",
          "6 3 4 9 10 12 13 rings",
          "6 6 14 15 20 21 23 rings",
          "6 8 16 17 18 19 22 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}