PC-Compounds ::= {
  {
    id {
      id cid 71152141
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        17,
        50,
        17,
        23,
        52,
        23,
        6,
        7,
        10,
        27,
        8,
        28,
        29,
        9,
        30,
        31,
        11,
        32,
        33,
        12,
        34,
        35,
        14,
        15,
        13,
        17,
        36,
        16,
        37,
        38,
        20,
        21,
        18,
        39,
        19,
        40,
        23,
        41,
        42,
        22,
        43,
        22,
        44,
        24,
        45,
        25,
        46,
        47,
        26,
        48,
        26,
        49,
        51
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 10,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 13,
        bottom 17,
        below 36,
        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
        },
        conformers {
          {
            x {
              { -39867, 10, -4 },
              { -3947, 10, -3 },
              { 75751, 10, -4 },
              { 57968, 10, -4 },
              { 9366, 10, -4 },
              { -5221, 10, -4 },
              { 17502, 10, -4 },
              { -13848, 10, -4 },
              { 32485, 10, -4 },
              { 9882, 10, -4 },
              { -28164, 10, -4 },
              { 40174, 10, -4 },
              { -35214, 10, -4 },
              { 8651, 10, -4 },
              { 11584, 10, -4 },
              { 55075, 10, -4 },
              { -36359, 10, -4 },
              { 9122, 10, -4 },
              { 12057, 10, -4 },
              { -4412, 10, -3 },
              { -32792, 10, -4 },
              { 10824, 10, -4 },
              { 62673, 10, -4 },
              { -50604, 10, -4 },
              { -39273, 10, -4 },
              { -4818, 10, -3 },
              { 13934, 10, -4 },
              { -10096, 10, -4 },
              { -5039, 10, -4 },
              { 13652, 10, -4 },
              { 16304, 10, -4 },
              { -894, 10, -3 },
              { -14296, 10, -4 },
              { 36488, 10, -4 },
              { 34226, 10, -4 },
              { -27314, 10, -4 },
              { 35879, 10, -4 },
              { 38902, 10, -4 },
              { 7304, 10, -4 },
              { 12381, 10, -4 },
              { 56333, 10, -4 },
              { 59547, 10, -4 },
              { 8156, 10, -4 },
              { 13336, 10, -4 },
              { -46116, 10, -4 },
              { -26058, 10, -4 },
              { 11178, 10, -4 },
              { -57544, 10, -4 },
              { -3742, 10, -3 },
              { -45091, 10, -4 },
              { -53235, 10, -4 },
              { 8092, 10, -3 }
            },
            y {
              { 12607, 10, -4 },
              { 17392, 10, -4 },
              { -20496, 10, -4 },
              { -34592, 10, -4 },
              { 10218, 10, -4 },
              { 6829, 10, -4 },
              { -2695, 10, -4 },
              { 693, 10, -4 },
              { 7, 10, -4 },
              { 20648, 10, -4 },
              { -2722, 10, -4 },
              { -13031, 10, -4 },
              { -12721, 10, -4 },
              { 3419, 10, -3 },
              { 16661, 10, -4 },
              { -10655, 10, -4 },
              { 10054, 10, -4 },
              { 43747, 10, -4 },
              { 26216, 10, -4 },
              { -21946, 10, -4 },
              { -12691, 10, -4 },
              { 39759, 10, -4 },
              { -23335, 10, -4 },
              { -31142, 10, -4 },
              { -21885, 10, -4 },
              { -31111, 10, -4 },
              { 14876, 10, -4 },
              { 15997, 10, -4 },
              { -3, 10, -3 },
              { -8276, 10, -4 },
              { -9328, 10, -4 },
              { -8458, 10, -4 },
              { 7639, 10, -4 },
              { 5001, 10, -4 },
              { 6708, 10, -4 },
              { -7318, 10, -4 },
              { -18247, 10, -4 },
              { -1971, 10, -3 },
              { 37424, 10, -4 },
              { 6222, 10, -4 },
              { -3862, 10, -4 },
              { -6056, 10, -4 },
              { 54291, 10, -4 },
              { 23113, 10, -4 },
              { -22062, 10, -4 },
              { -5546, 10, -4 },
              { 47198, 10, -4 },
              { -38321, 10, -4 },
              { -21839, 10, -4 },
              { 20872, 10, -4 },
              { -38263, 10, -4 },
              { -28553, 10, -4 }
            },
            z {
              { 23823, 10, -4 },
              { 165, 10, -3 },
              { -2572, 10, -4 },
              { -917, 10, -4 },
              { 1207, 10, -3 },
              { 16024, 10, -4 },
              { 9566, 10, -4 },
              { 4881, 10, -4 },
              { 7623, 10, -4 },
              { 995, 10, -4 },
              { 9623, 10, -4 },
              { 5225, 10, -4 },
              { 661, 10, -4 },
              { 4102, 10, -4 },
              { -12262, 10, -4 },
              { 278, 10, -3 },
              { 10943, 10, -4 },
              { -6049, 10, -4 },
              { -22413, 10, -4 },
              { 6151, 10, -4 },
              { -13075, 10, -4 },
              { -19307, 10, -4 },
              { -275, 10, -4 },
              { -2095, 10, -4 },
              { -21321, 10, -4 },
              { -15831, 10, -4 },
              { 20933, 10, -4 },
              { 1959, 10, -3 },
              { 24592, 10, -4 },
              { 963, 10, -4 },
              { 18235, 10, -4 },
              { 1362, 10, -4 },
              { -3583, 10, -4 },
              { 16529, 10, -4 },
              { -851, 10, -4 },
              { 19569, 10, -4 },
              { -3423, 10, -4 },
              { 13837, 10, -4 },
              { 14389, 10, -4 },
              { -15104, 10, -4 },
              { -5729, 10, -4 },
              { 11664, 10, -4 },
              { -3631, 10, -4 },
              { -32742, 10, -4 },
              { 16833, 10, -4 },
              { -17706, 10, -4 },
              { -27212, 10, -4 },
              { 2178, 10, -4 },
              { -32023, 10, -4 },
              { 24614, 10, -4 },
              { -22254, 10, -4 },
              { -4716, 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 "043DB20D00000002"
              },
              {
                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 { 557512, 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 { 40713, 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 {
                  "10042902 136 18341895182362652578",
                  "11069576 57 17979342381053921349",
                  "11135609 201 8718822115573052239",
                  "11331351 85 18339088086037896472",
                  "11497681 19 18343306955962786166",
                  "12788726 201 17700151069273550689",
                  "13009979 54 18343587364811629121",
                  "13540713 5 18198076944115298817",
                  "14114206 34 17168419368336115449",
                  "14556957 393 17677351415729150686",
                  "15842332 3 18198080251203173953",
                  "17492 89 18268145538624265011",
                  "1813 80 18412271640201191478",
                  "19303781 99 18267290105208514175",
                  "19438510 23 7925639941743758159",
                  "21344244 246 18118124903939742716",
                  "21424621 283 8934995980446277630",
                  "23559900 14 18266448983719149387",
                  "249057 3 18336259073227101421",
                  "25222932 49 16764777964180475919",
                  "312423 11 18267311018052007689",
                  "437795 70 17898257607995313885",
                  "46194498 28 17606106523222889487",
                  "5081480 168 16732707168123223461",
                  "5969126 39 18261107427740830726",
                  "70251023 43 18188765171443720713"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 51159, 10, -2 },
                  { 1369, 10, -2 },
                  { 534, 10, -2 },
                  { 19, 10, -1 },
                  { 1215, 10, -2 },
                  { 282, 10, -2 },
                  { -5, 10, -1 },
                  { -2132, 10, -2 },
                  { -125, 10, -2 },
                  { 394, 10, -2 },
                  { -258, 10, -2 },
                  { -17, 10, -1 },
                  { 89, 10, -2 },
                  { -283, 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 { 1056456, 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 { 2904, 10, -1 }
              }
            }
          }
        },
        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 {
              2,
              122,
              207,
              76,
              77,
              5,
              140,
              158,
              37,
              254,
              108,
              228,
              141,
              131,
              63,
              94,
              20,
              40,
              262,
              177,
              11,
              230,
              189,
              129,
              33,
              210,
              46,
              261,
              212,
              50,
              47,
              215,
              143,
              82,
              184,
              142,
              217,
              211,
              55,
              192,
              78,
              35,
              226,
              114,
              9,
              58,
              80,
              160,
              249,
              117,
              132,
              83,
              235,
              109,
              150,
              17,
              93,
              240,
              238,
              135,
              113,
              69,
              125,
              12,
              91,
              193,
              218,
              147,
              216,
              57,
              42,
              32,
              169,
              49,
              172,
              252,
              156,
              171,
              221,
              25,
              168,
              199,
              267,
              72,
              34,
              95,
              62,
              44,
              120,
              185,
              133,
              102,
              88,
              48,
              41,
              191,
              258,
              90,
              27,
              170,
              246,
              242,
              45,
              110,
              19,
              229,
              14,
              59,
              96,
              227,
              101,
              208,
              71,
              201,
              157,
              154,
              137,
              98,
              136,
              151,
              30,
              162,
              73,
              188,
              219,
              86,
              7,
              180,
              195,
              16,
              181,
              198,
              67,
              244,
              56,
              26,
              138,
              248,
              54,
              264,
              23,
              250,
              174,
              145,
              104,
              223,
              8,
              103,
              87,
              111,
              263,
              43,
              224,
              22,
              4,
              251,
              194,
              38,
              74,
              220,
              152,
              128,
              197,
              107,
              146,
              259,
              21,
              85,
              237,
              81,
              112,
              51,
              153,
              239,
              222,
              202,
              182,
              196,
              209,
              165,
              3,
              68,
              75,
              116,
              139,
              100,
              245,
              255,
              155,
              204,
              118,
              179,
              236,
              53,
              89,
              39,
              115,
              15,
              79,
              178,
              243,
              31,
              84,
              64,
              190,
              161,
              256,
              124,
              257,
              200,
              123,
              119,
              253,
              66,
              130,
              92,
              241,
              166,
              173,
              232,
              167,
              106,
              24,
              233,
              99,
              144,
              1,
              28,
              187,
              265,
              183,
              18,
              6,
              36,
              148,
              127,
              70,
              231,
              266,
              29,
              203,
              163,
              234,
              247,
              159,
              97,
              186,
              10,
              13,
              175,
              149,
              205,
              105,
              206,
              121,
              61,
              213,
              126,
              60,
              260,
              134,
              176,
              214,
              164,
              65,
              225,
              52
            }
          }
        }
      }
    },
    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 {
          "33",
          "1 -0.65",
          "10 -0.14",
          "11 0.2",
          "13 -0.14",
          "14 -0.15",
          "15 -0.15",
          "16 0.06",
          "17 0.66",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.66",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.65",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.14",
          "50 0.5",
          "51 0.15",
          "52 0.5"
        }
      },
      {
        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 { 11, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 1 2 17 anion",
          "3 3 4 23 anion",
          "6 10 14 15 18 19 22 rings",
          "6 13 20 21 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}