PC-Compounds ::= {
  {
    id {
      id cid 70244686
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        31,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        10,
        52,
        18,
        25,
        65,
        25,
        29,
        68,
        29,
        18,
        20,
        53,
        31,
        32,
        62,
        10,
        11,
        12,
        37,
        16,
        38,
        13,
        39,
        40,
        14,
        41,
        42,
        15,
        43,
        44,
        15,
        45,
        46,
        47,
        48,
        17,
        18,
        49,
        19,
        50,
        51,
        21,
        23,
        22,
        25,
        54,
        26,
        29,
        24,
        55,
        56,
        27,
        57,
        28,
        31,
        30,
        58,
        30,
        59,
        32,
        33,
        60,
        61,
        34,
        35,
        63,
        36,
        64,
        36,
        66,
        67
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 1,
        top 9,
        bottom 16,
        below 38,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 10,
        top 17,
        bottom 18,
        below 49,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 7,
        top 22,
        bottom 25,
        below 54,
        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
        },
        conformers {
          {
            x {
              { 18095, 10, -4 },
              { 11206, 10, -4 },
              { 15604, 10, -4 },
              { 421, 10, -4 },
              { 11942, 10, -4 },
              { 25774, 10, -4 },
              { 1048, 10, -4 },
              { -45418, 10, -4 },
              { 36714, 10, -4 },
              { 24828, 10, -4 },
              { 46081, 10, -4 },
              { 44288, 10, -4 },
              { 58327, 10, -4 },
              { 56538, 10, -4 },
              { 65779, 10, -4 },
              { 15022, 10, -4 },
              { 4019, 10, -4 },
              { 8971, 10, -4 },
              { -2246, 10, -4 },
              { -5605, 10, -4 },
              { 2955, 10, -4 },
              { -1847, 10, -3 },
              { -13415, 10, -4 },
              { -29968, 10, -4 },
              { 3586, 10, -4 },
              { -3014, 10, -4 },
              { -19386, 10, -4 },
              { -3741, 10, -3 },
              { 14609, 10, -4 },
              { -14185, 10, -4 },
              { -35127, 10, -4 },
              { -47038, 10, -4 },
              { -36876, 10, -4 },
              { -56196, 10, -4 },
              { -45974, 10, -4 },
              { -55477, 10, -4 },
              { 33069, 10, -4 },
              { 28574, 10, -4 },
              { 40889, 10, -4 },
              { 49368, 10, -4 },
              { 47419, 10, -4 },
              { 38025, 10, -4 },
              { 65077, 10, -4 },
              { 55186, 10, -4 },
              { 53297, 10, -4 },
              { 62038, 10, -4 },
              { 74086, 10, -4 },
              { 70156, 10, -4 },
              { 20542, 10, -4 },
              { 8041, 10, -4 },
              { -3919, 10, -4 },
              { 23166, 10, -4 },
              { 501, 10, -4 },
              { -7679, 10, -4 },
              { -16599, 10, -4 },
              { -21707, 10, -4 },
              { -17588, 10, -4 },
              { 944, 10, -4 },
              { -28085, 10, -4 },
              { -1883, 10, -3 },
              { -32436, 10, -4 },
              { -51018, 10, -4 },
              { -29534, 10, -4 },
              { -63595, 10, -4 },
              { 21184, 10, -4 },
              { -45606, 10, -4 },
              { -62445, 10, -4 },
              { 19842, 10, -4 }
            },
            y {
              { 9239, 10, -4 },
              { 5704, 10, -4 },
              { 3648, 10, -3 },
              { 48016, 10, -4 },
              { -51576, 10, -4 },
              { -35645, 10, -4 },
              { 14825, 10, -4 },
              { 8528, 10, -4 },
              { 7787, 10, -4 },
              { 491, 10, -4 },
              { 13175, 10, -4 },
              { -144, 10, -3 },
              { 20055, 10, -4 },
              { 5463, 10, -4 },
              { 10882, 10, -4 },
              { -5215, 10, -4 },
              { -13768, 10, -4 },
              { 5621, 10, -4 },
              { -23726, 10, -4 },
              { 2576, 10, -3 },
              { -36591, 10, -4 },
              { 2974, 10, -3 },
              { -19866, 10, -4 },
              { 20354, 10, -4 },
              { 37819, 10, -4 },
              { -45598, 10, -4 },
              { -28874, 10, -4 },
              { 13005, 10, -4 },
              { -40881, 10, -4 },
              { -41739, 10, -4 },
              { 17392, 10, -4 },
              { 5671, 10, -4 },
              { 11888, 10, -4 },
              { -2759, 10, -4 },
              { 3493, 10, -4 },
              { -3709, 10, -4 },
              { 16474, 10, -4 },
              { -7926, 10, -4 },
              { 20444, 10, -4 },
              { 4981, 10, -4 },
              { -10588, 10, -4 },
              { -4458, 10, -4 },
              { 23214, 10, -4 },
              { 29138, 10, -4 },
              { 13704, 10, -4 },
              { -1595, 10, -4 },
              { 16343, 10, -4 },
              { 251, 10, -3 },
              { -11933, 10, -4 },
              { -19103, 10, -4 },
              { -7453, 10, -4 },
              { 9486, 10, -4 },
              { 14431, 10, -4 },
              { 22583, 10, -4 },
              { 30469, 10, -4 },
              { 39748, 10, -4 },
              { -9893, 10, -4 },
              { -55647, 10, -4 },
              { -25864, 10, -4 },
              { -48748, 10, -4 },
              { 2079, 10, -3 },
              { 4637, 10, -4 },
              { 17409, 10, -4 },
              { -8373, 10, -4 },
              { 44476, 10, -4 },
              { 2588, 10, -4 },
              { -10173, 10, -4 },
              { -54393, 10, -4 }
            },
            z {
              { 20716, 10, -4 },
              { -19902, 10, -4 },
              { -3044, 10, -4 },
              { -15186, 10, -4 },
              { 12569, 10, -4 },
              { 4112, 10, -4 },
              { -118, 10, -3 },
              { -13967, 10, -4 },
              { 5483, 10, -4 },
              { 11713, 10, -4 },
              { 16381, 10, -4 },
              { -416, 10, -3 },
              { 1039, 10, -3 },
              { -10116, 10, -4 },
              { 744, 10, -4 },
              { 1224, 10, -4 },
              { 7874, 10, -4 },
              { -7796, 10, -4 },
              { -1606, 10, -4 },
              { -7876, 10, -4 },
              { -3016, 10, -4 },
              { -524, 10, -4 },
              { -9016, 10, -4 },
              { -3283, 10, -4 },
              { -9147, 10, -4 },
              { -11838, 10, -4 },
              { -17838, 10, -4 },
              { 6368, 10, -4 },
              { 4594, 10, -4 },
              { -19248, 10, -4 },
              { -15688, 10, -4 },
              { -598, 10, -4 },
              { 20404, 10, -4 },
              { 5797, 10, -4 },
              { 26935, 10, -4 },
              { 19724, 10, -4 },
              { -138, 10, -4 },
              { 17696, 10, -4 },
              { 22728, 10, -4 },
              { 229, 10, -2 },
              { 1026, 10, -4 },
              { -12602, 10, -4 },
              { 18424, 10, -4 },
              { 51, 10, -2 },
              { -16592, 10, -4 },
              { -16443, 10, -4 },
              { -3866, 10, -4 },
              { 6319, 10, -4 },
              { -5426, 10, -4 },
              { 16576, 10, -4 },
              { 12072, 10, -4 },
              { 29005, 10, -4 },
              { 8955, 10, -4 },
              { -18168, 10, -4 },
              { 1026, 10, -3 },
              { -3685, 10, -4 },
              { -8019, 10, -4 },
              { -13076, 10, -4 },
              { -23602, 10, -4 },
              { -26122, 10, -4 },
              { -25593, 10, -4 },
              { -21426, 10, -4 },
              { 26198, 10, -4 },
              { 191, 10, -4 },
              { -4117, 10, -4 },
              { 37759, 10, -4 },
              { 25, 10, -1 },
              { 17658, 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 "042FD94E00000001"
              },
              {
                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 { 792115, 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 { 81412, 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 {
                  "10074138 170 18049131618648730290",
                  "10581848 31 18198357332111718812",
                  "10815517 723 18198620128212336407",
                  "10906281 52 18044090155967535565",
                  "1100329 8 18266734868984058436",
                  "11115154 58 17054396933677599847",
                  "11445158 3 17677338341078802253",
                  "11488393 25 18122914118375904562",
                  "12058002 1 17485968286752073492",
                  "12422481 6 18116413874647238970",
                  "12788726 201 17479744162033404127",
                  "13911987 19 18335406963640992572",
                  "140371 6 18116716197353636461",
                  "14040221 299 17241064166155433835",
                  "14363568 33 17912097053063910655",
                  "14790565 3 18412258411718042426",
                  "14840074 17 18409732859062560545",
                  "14866123 147 18339913926791685634",
                  "14955137 171 18260841413808063772",
                  "15444296 7 17970076736965190428",
                  "15775530 1 17758954822989544328",
                  "16112460 7 18196938987734063409",
                  "17809404 112 18042125358836950765",
                  "20028762 73 18341898553727428943",
                  "20642791 13 17912631699530439062",
                  "21033648 29 18201987829196752409",
                  "21796203 349 17972912347061555321",
                  "23559900 14 17544734752057122588",
                  "255183 313 18340762723950792890",
                  "3737641 26 18196943175205773480",
                  "4403749 210 18337377314416945408",
                  "469060 322 18263072362230643383",
                  "563151 40 18341057401831758798",
                  "57527585 103 16666260583816831011",
                  "59755656 520 18060143153969316066"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 69569, 10, -2 },
                  { 1147, 10, -2 },
                  { 635, 10, -2 },
                  { 2, 10, 0 },
                  { 528, 10, -2 },
                  { 63, 10, -1 },
                  { -51, 10, -2 },
                  { -693, 10, -2 },
                  { -468, 10, -2 },
                  { 69, 10, -2 },
                  { 238, 10, -2 },
                  { -166, 10, -2 },
                  { -9, 10, -2 },
                  { -47, 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 { 1491529, 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 { 3814, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              46,
              144,
              150,
              31,
              87,
              218,
              294,
              113,
              355,
              187,
              266,
              312,
              363,
              48,
              80,
              357,
              344,
              252,
              322,
              139,
              67,
              63,
              184,
              326,
              242,
              320,
              109,
              189,
              325,
              249,
              141,
              255,
              26,
              219,
              117,
              336,
              247,
              329,
              186,
              220,
              124,
              33,
              360,
              223,
              271,
              273,
              96,
              346,
              88,
              197,
              309,
              94,
              11,
              163,
              358,
              210,
              65,
              196,
              331,
              278,
              290,
              29,
              211,
              138,
              108,
              116,
              115,
              165,
              5,
              241,
              82,
              276,
              236,
              254,
              298,
              342,
              257,
              16,
              227,
              300,
              198,
              50,
              347,
              295,
              22,
              216,
              362,
              353,
              284,
              191,
              244,
              340,
              316,
              60,
              366,
              64,
              61,
              169,
              15,
              183,
              180,
              251,
              292,
              281,
              222,
              269,
              172,
              119,
              3,
              98,
              161,
              345,
              110,
              261,
              71,
              283,
              348,
              156,
              207,
              195,
              311,
              282,
              77,
              318,
              178,
              365,
              93,
              190,
              361,
              301,
              308,
              18,
              86,
              293,
              304,
              232,
              45,
              171,
              319,
              66,
              128,
              143,
              42,
              226,
              142,
              35,
              140,
              19,
              104,
              339,
              215,
              201,
              333,
              289,
              277,
              10,
              125,
              307,
              225,
              57,
              90,
              262,
              321,
              136,
              287,
              296,
              328,
              324,
              228,
              248,
              118,
              160,
              245,
              103,
              200,
              157,
              354,
              55,
              69,
              240,
              193,
              179,
              20,
              334,
              41,
              97,
              243,
              131,
              73,
              212,
              239,
              188,
              155,
              286,
              221,
              170,
              229,
              167,
              205,
              13,
              89,
              2,
              250,
              204,
              314,
              332,
              174,
              47,
              145,
              213,
              133,
              268,
              120,
              235,
              330,
              303,
              85,
              107,
              214,
              25,
              177,
              151,
              59,
              130,
              37,
              327,
              302,
              126,
              76,
              231,
              313,
              7,
              208,
              99,
              256,
              299,
              36,
              199,
              58,
              100,
              203,
              152,
              265,
              164,
              127,
              53,
              267,
              148,
              40,
              181,
              230,
              351,
              349,
              137,
              105,
              297,
              68,
              168,
              206,
              154,
              209,
              44,
              129,
              70,
              91,
              43,
              217,
              112,
              95,
              159,
              149,
              291,
              306,
              272,
              259,
              352,
              162,
              123,
              12,
              317,
              79,
              83,
              135,
              280,
              62,
              285,
              106,
              32,
              74,
              338,
              166,
              122,
              182,
              224,
              175,
              263,
              23,
              147,
              49,
              132,
              234,
              315,
              192,
              27,
              84,
              185,
              288,
              158,
              246,
              253,
              52,
              264,
              72,
              274,
              9,
              153,
              279,
              275,
              102,
              305,
              176,
              78,
              364,
              323,
              337,
              28,
              111,
              343,
              350,
              34,
              75,
              21,
              233,
              341,
              258,
              121,
              270,
              4,
              359,
              238,
              51,
              173,
              38,
              237,
              81,
              202,
              335,
              134,
              356,
              24,
              56,
              310,
              194,
              8,
              146,
              30,
              114,
              6,
              14,
              260,
              54,
              17,
              101,
              92,
              39
            }
          }
        }
      }
    },
    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 {
          "43",
          "1 -0.68",
          "10 0.28",
          "16 0.06",
          "17 0.14",
          "18 0.57",
          "19 -0.14",
          "2 -0.57",
          "20 0.36",
          "21 0.09",
          "22 0.18",
          "23 -0.15",
          "24 -0.18",
          "25 0.66",
          "26 -0.15",
          "27 -0.15",
          "29 0.63",
          "3 -0.65",
          "30 -0.15",
          "31 -0.3",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "4 -0.57",
          "5 -0.65",
          "52 0.4",
          "53 0.37",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "62 0.27",
          "63 0.15",
          "64 0.15",
          "65 0.5",
          "66 0.15",
          "67 0.15",
          "68 0.5",
          "7 -0.73",
          "8 0.03"
        }
      },
      {
        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 { 122, 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 {
          "16",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 cation",
          "1 8 donor",
          "3 3 4 25 anion",
          "3 5 6 29 anion",
          "5 8 24 28 31 32 rings",
          "6 19 21 23 26 27 30 rings",
          "6 28 32 33 34 35 36 rings",
          "6 9 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 3,
      atom-chiral-def 1,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}