PC-Compounds ::= {
  {
    id {
      id cid 53377445
    },
    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
      },
      element {
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        34,
        35
      },
      aid2 {
        36,
        36,
        25,
        26,
        33,
        36,
        34,
        36,
        13,
        22,
        26,
        16,
        25,
        58,
        10,
        11,
        28,
        29,
        12,
        29,
        14,
        15,
        37,
        17,
        38,
        39,
        18,
        40,
        41,
        20,
        21,
        42,
        19,
        43,
        44,
        19,
        45,
        46,
        47,
        48,
        23,
        49,
        50,
        24,
        51,
        52,
        25,
        27,
        53,
        24,
        54,
        55,
        56,
        57,
        28,
        59,
        60,
        61,
        62,
        63,
        30,
        31,
        32,
        33,
        64,
        35,
        65,
        34,
        35,
        66
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 22,
        above 7,
        top 25,
        bottom 27,
        below 53,
        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,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { -74018, 10, -4 },
              { -78825, 10, -4 },
              { 54772, 10, -4 },
              { 17287, 10, -4 },
              { -57228, 10, -4 },
              { -73982, 10, -4 },
              { 34246, 10, -4 },
              { 3317, 10, -3 },
              { -2476, 10, -4 },
              { -12504, 10, -4 },
              { -5596, 10, -4 },
              { -18541, 10, -4 },
              { 43938, 10, -4 },
              { 46187, 10, -4 },
              { 39574, 10, -4 },
              { 34671, 10, -4 },
              { 56008, 10, -4 },
              { 49392, 10, -4 },
              { 51648, 10, -4 },
              { 30465, 10, -4 },
              { 25236, 10, -4 },
              { 39137, 10, -4 },
              { 15266, 10, -4 },
              { 11946, 10, -4 },
              { 43492, 10, -4 },
              { 21093, 10, -4 },
              { 50624, 10, -4 },
              { 11514, 10, -4 },
              { -22364, 10, -4 },
              { -35817, 10, -4 },
              { -39118, 10, -4 },
              { -45573, 10, -4 },
              { -52196, 10, -4 },
              { -61756, 10, -4 },
              { -58749, 10, -4 },
              { -70921, 10, -4 },
              { 53601, 10, -4 },
              { 36932, 10, -4 },
              { 50064, 10, -4 },
              { 38878, 10, -4 },
              { 29671, 10, -4 },
              { 45111, 10, -4 },
              { 56892, 10, -4 },
              { 65966, 10, -4 },
              { 58973, 10, -4 },
              { 45636, 10, -4 },
              { 5924, 10, -3 },
              { 42381, 10, -4 },
              { 33645, 10, -4 },
              { 34719, 10, -4 },
              { 28952, 10, -4 },
              { 24145, 10, -4 },
              { 31237, 10, -4 },
              { 11521, 10, -4 },
              { 10577, 10, -4 },
              { 5202, 10, -4 },
              { 6896, 10, -4 },
              { 24032, 10, -4 },
              { 47709, 10, -4 },
              { 53391, 10, -4 },
              { 59713, 10, -4 },
              { 14793, 10, -4 },
              { 10418, 10, -4 },
              { -31877, 10, -4 },
              { -43129, 10, -4 },
              { -663, 10, -2 }
            },
            y {
              { -15237, 10, -4 },
              { -19425, 10, -4 },
              { -18178, 10, -4 },
              { 19622, 10, -4 },
              { -15506, 10, -4 },
              { 1881, 10, -4 },
              { 8064, 10, -4 },
              { -20053, 10, -4 },
              { 14535, 10, -4 },
              { 6555, 10, -4 },
              { 27432, 10, -4 },
              { 28177, 10, -4 },
              { 10996, 10, -4 },
              { 26094, 10, -4 },
              { 4953, 10, -4 },
              { -33169, 10, -4 },
              { 29456, 10, -4 },
              { 8353, 10, -4 },
              { 23404, 10, -4 },
              { -44128, 10, -4 },
              { -35287, 10, -4 },
              { -86, 10, -4 },
              { -44732, 10, -4 },
              { -39449, 10, -4 },
              { -13572, 10, -4 },
              { 12865, 10, -4 },
              { 6767, 10, -4 },
              { 9311, 10, -4 },
              { 1555, 10, -3 },
              { 12351, 10, -4 },
              { -785, 10, -4 },
              { 22476, 10, -4 },
              { -338, 10, -3 },
              { 654, 10, -3 },
              { 19586, 10, -4 },
              { -11982, 10, -4 },
              { 6437, 10, -4 },
              { 31586, 10, -4 },
              { 30026, 10, -4 },
              { -5939, 10, -4 },
              { 8379, 10, -4 },
              { -34442, 10, -4 },
              { 40333, 10, -4 },
              { 25682, 10, -4 },
              { 3366, 10, -4 },
              { 4456, 10, -4 },
              { 25431, 10, -4 },
              { 28235, 10, -4 },
              { -423, 10, -2 },
              { -53723, 10, -4 },
              { -43495, 10, -4 },
              { -26453, 10, -4 },
              { -2024, 10, -4 },
              { -54905, 10, -4 },
              { -38349, 10, -4 },
              { -30842, 10, -4 },
              { -47009, 10, -4 },
              { -15642, 10, -4 },
              { 16816, 10, -4 },
              { 1067, 10, -4 },
              { 7712, 10, -4 },
              { 13764, 10, -4 },
              { -1529, 10, -4 },
              { -8867, 10, -4 },
              { 3274, 10, -3 },
              { 27362, 10, -4 }
            },
            z {
              { 20781, 10, -4 },
              { -153, 10, -4 },
              { -12492, 10, -4 },
              { 5514, 10, -4 },
              { 5539, 10, -4 },
              { 5905, 10, -4 },
              { -528, 10, -3 },
              { -4227, 10, -4 },
              { -13199, 10, -4 },
              { -9271, 10, -4 },
              { -15086, 10, -4 },
              { -12241, 10, -4 },
              { 5, 10, -1 },
              { 6179, 10, -4 },
              { 18368, 10, -4 },
              { 1577, 10, -4 },
              { 17372, 10, -4 },
              { 29552, 10, -4 },
              { 30685, 10, -4 },
              { -8131, 10, -4 },
              { 13357, 10, -4 },
              { -16443, 10, -4 },
              { -6884, 10, -4 },
              { 7073, 10, -4 },
              { -10865, 10, -4 },
              { -4088, 10, -4 },
              { -23681, 10, -4 },
              { -15363, 10, -4 },
              { -8806, 10, -4 },
              { -5049, 10, -4 },
              { -1629, 10, -4 },
              { -4839, 10, -4 },
              { 1922, 10, -4 },
              { 2129, 10, -4 },
              { -1206, 10, -4 },
              { 7981, 10, -4 },
              { 2563, 10, -4 },
              { 8145, 10, -4 },
              { -3299, 10, -4 },
              { 17604, 10, -4 },
              { 21507, 10, -4 },
              { 4634, 10, -4 },
              { 18372, 10, -4 },
              { 14738, 10, -4 },
              { 27632, 10, -4 },
              { 39081, 10, -4 },
              { 38322, 10, -4 },
              { 34023, 10, -4 },
              { -18444, 10, -4 },
              { -494, 10, -3 },
              { 19617, 10, -4 },
              { 19725, 10, -4 },
              { -23734, 10, -4 },
              { -8401, 10, -4 },
              { -14465, 10, -4 },
              { 6292, 10, -4 },
              { 13174, 10, -4 },
              { -3833, 10, -4 },
              { -26926, 10, -4 },
              { -32627, 10, -4 },
              { -1766, 10, -3 },
              { -24806, 10, -4 },
              { -16319, 10, -4 },
              { -1669, 10, -4 },
              { -7479, 10, -4 },
              { -1031, 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 "032E79A500000001"
              },
              {
                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 { 712753, 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 { 5598, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10169797 241 18338793425717315170",
                  "10316853 100 18334861610680135578",
                  "11070050 100 18058431227903866512",
                  "11443803 9 17605009168792621676",
                  "11963148 33 18187083953551385963",
                  "1200032 147 16630239325151357784",
                  "12342043 65 18198911314358049692",
                  "13150687 139 17605586365104610646",
                  "1361 2 18260557748339763223",
                  "14068700 686 18335134259214372644",
                  "14400156 147 17833840370183767966",
                  "15183329 4 16515406287548943177",
                  "15347590 135 18201995572853774288",
                  "15419008 42 17751899351805894815",
                  "15475509 35 18340770343138483646",
                  "17909252 39 18267866073623482482",
                  "19301679 30 18187086127305367433",
                  "1979834 28 18408039619634560482",
                  "21133410 38 18130493241147390967",
                  "21315759 148 18411698773084465585",
                  "21779490 81 16702036283425875835",
                  "22149856 69 18336841831443416545",
                  "23081809 10 15719390616699857933",
                  "23559900 14 18044655300142174148",
                  "3383291 50 17968383467847128339",
                  "3552219 110 13901083081382586854",
                  "397830 11 17917427687720590677",
                  "404807 78 17968675894536918378",
                  "437795 51 18273214184581250222",
                  "4435113 14 18042423356453135731",
                  "50009960 94 17678157318307255683",
                  "5104073 3 18201440221082627289",
                  "513532 50 18187926141077181890",
                  "653340 110 18125147493091067630",
                  "86090 222 18334862709906719346"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 67295, 10, -2 },
                  { 196, 10, -1 },
                  { 515, 10, -2 },
                  { 218, 10, -2 },
                  { 3897, 10, -2 },
                  { 628, 10, -2 },
                  { 98, 10, -2 },
                  { -77, 10, -2 },
                  { 775, 10, -2 },
                  { -612, 10, -2 },
                  { 57, 10, -2 },
                  { -387, 10, -2 },
                  { -108, 10, -2 },
                  { 432, 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 { 144653, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 3728, 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,
              90,
              118,
              127,
              77,
              145,
              199,
              7,
              15,
              245,
              249,
              314,
              338,
              66,
              10,
              89,
              119,
              227,
              327,
              330,
              91,
              177,
              234,
              62,
              197,
              54,
              281,
              156,
              194,
              319,
              86,
              98,
              282,
              51,
              214,
              295,
              162,
              195,
              190,
              79,
              218,
              202,
              68,
              303,
              37,
              16,
              229,
              207,
              292,
              158,
              308,
              251,
              84,
              254,
              41,
              299,
              175,
              97,
              263,
              24,
              115,
              135,
              178,
              144,
              318,
              81,
              241,
              106,
              102,
              322,
              57,
              112,
              221,
              58,
              110,
              104,
              83,
              332,
              219,
              167,
              163,
              268,
              132,
              53,
              108,
              286,
              101,
              243,
              230,
              78,
              46,
              153,
              179,
              21,
              150,
              222,
              345,
              59,
              274,
              75,
              191,
              31,
              170,
              223,
              56,
              4,
              239,
              137,
              136,
              270,
              26,
              96,
              316,
              186,
              80,
              154,
              67,
              290,
              103,
              233,
              69,
              30,
              123,
              244,
              12,
              341,
              231,
              336,
              307,
              40,
              181,
              116,
              94,
              85,
              333,
              342,
              107,
              99,
              17,
              171,
              11,
              211,
              133,
              22,
              93,
              288,
              317,
              120,
              9,
              165,
              309,
              34,
              182,
              265,
              284,
              287,
              129,
              134,
              225,
              220,
              27,
              149,
              312,
              92,
              238,
              335,
              13,
              302,
              111,
              87,
              47,
              240,
              189,
              280,
              49,
              39,
              130,
              18,
              114,
              259,
              50,
              23,
              325,
              297,
              168,
              38,
              35,
              8,
              273,
              248,
              329,
              328,
              337,
              217,
              235,
              203,
              32,
              205,
              159,
              215,
              73,
              126,
              105,
              14,
              139,
              157,
              166,
              289,
              100,
              278,
              266,
              246,
              300,
              42,
              124,
              198,
              344,
              169,
              267,
              147,
              45,
              252,
              121,
              173,
              55,
              210,
              95,
              29,
              340,
              122,
              176,
              213,
              72,
              346,
              206,
              71,
              201,
              161,
              293,
              271,
              226,
              301,
              28,
              232,
              113,
              76,
              196,
              74,
              339,
              261,
              63,
              2,
              304,
              323,
              315,
              146,
              285,
              33,
              131,
              247,
              326,
              6,
              209,
              313,
              142,
              256,
              43,
              208,
              187,
              60,
              188,
              148,
              272,
              321,
              143,
              193,
              36,
              20,
              277,
              5,
              257,
              237,
              320,
              138,
              125,
              216,
              164,
              140,
              255,
              324,
              61,
              275,
              52,
              204,
              88,
              65,
              25,
              44,
              311,
              184,
              262,
              192,
              296,
              242,
              70,
              343,
              260,
              250,
              183,
              283,
              334,
              160,
              180,
              48,
              155,
              19,
              294,
              128,
              269,
              264,
              258,
              253,
              151,
              236,
              3,
              298,
              200,
              224,
              152,
              64,
              279,
              228,
              185,
              212,
              305,
              276,
              291,
              331,
              306,
              172,
              174,
              310,
              141,
              117,
              82,
              109
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.34",
          "10 -0.71",
          "11 -0.42",
          "12 -0.23",
          "13 0.3",
          "16 0.3",
          "2 -0.34",
          "22 0.36",
          "25 0.57",
          "26 0.57",
          "28 0.32",
          "29 0.46",
          "3 -0.57",
          "30 0.05",
          "31 -0.15",
          "32 -0.15",
          "33 0.08",
          "34 0.08",
          "35 -0.15",
          "36 1.24",
          "4 -0.57",
          "5 -0.36",
          "58 0.37",
          "6 -0.36",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.66",
          "8 -0.73",
          "9 0.58"
        }
      },
      {
        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 { 118, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "2.0.4",
          software "Shape TK",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "11",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 donor",
          "3 10 12 29 cation",
          "5 16 20 21 23 24 rings",
          "5 5 6 33 34 36 rings",
          "5 9 10 11 12 29 rings",
          "6 13 14 15 17 18 19 rings",
          "6 30 31 32 33 34 35 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}