PC-Compounds ::= {
  {
    id {
      id cid 42335661
    },
    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
      },
      element {
        br,
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        13,
        16,
        18,
        8,
        11,
        9,
        29,
        17,
        18,
        30,
        10,
        12,
        14,
        9,
        13,
        10,
        31,
        15,
        32,
        33,
        13,
        34,
        19,
        35,
        22,
        23,
        17,
        20,
        21,
        19,
        30,
        24,
        36,
        25,
        37,
        26,
        38,
        27,
        39,
        25,
        40,
        41,
        28,
        42,
        28,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 7,
        lbottom 35,
        right 19,
        rtop 18,
        rbottom 30,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 22622, 10, -4 },
              { -4366, 10, -3 },
              { 27815, 10, -4 },
              { 11043, 10, -4 },
              { -31844, 10, -4 },
              { -56276, 10, -4 },
              { -9537, 10, -4 },
              { 15572, 10, -4 },
              { 7144, 10, -4 },
              { -541, 10, -3 },
              { 38664, 10, -4 },
              { -1108, 10, -4 },
              { 11446, 10, -4 },
              { -22767, 10, -4 },
              { 5112, 10, -3 },
              { -41316, 10, -4 },
              { -34808, 10, -4 },
              { -36026, 10, -4 },
              { -34732, 10, -4 },
              { -4497, 10, -3 },
              { -31868, 10, -4 },
              { 59381, 10, -4 },
              { 54436, 10, -4 },
              { -41943, 10, -4 },
              { -35478, 10, -4 },
              { 70957, 10, -4 },
              { 66011, 10, -4 },
              { 74272, 10, -4 },
              { 7851, 10, -4 },
              { -46589, 10, -4 },
              { -11806, 10, -4 },
              { 40129, 10, -4 },
              { 36481, 10, -4 },
              { -4363, 10, -4 },
              { -22657, 10, -4 },
              { -5002, 10, -3 },
              { -26815, 10, -4 },
              { 56896, 10, -4 },
              { 48064, 10, -4 },
              { -44684, 10, -4 },
              { -33203, 10, -4 },
              { 77387, 10, -4 },
              { 68589, 10, -4 },
              { 83284, 10, -4 },
              { 11581, 10, -4 },
              { -2992, 10, -4 },
              { 12672, 10, -4 }
            },
            y {
              { -23157, 10, -4 },
              { 342, 10, -3 },
              { -2471, 10, -4 },
              { 4545, 10, -4 },
              { 962, 10, -4 },
              { -3423, 10, -3 },
              { -20307, 10, -4 },
              { -8405, 10, -4 },
              { -4782, 10, -4 },
              { -10732, 10, -4 },
              { -8823, 10, -4 },
              { -23931, 10, -4 },
              { -1798, 10, -3 },
              { -26579, 10, -4 },
              { -715, 10, -4 },
              { 1774, 10, -3 },
              { 14424, 10, -4 },
              { -5705, 10, -4 },
              { -19645, 10, -4 },
              { 30955, 10, -4 },
              { 24719, 10, -4 },
              { -3279, 10, -4 },
              { 9392, 10, -4 },
              { 40953, 10, -4 },
              { 37897, 10, -4 },
              { 4263, 10, -4 },
              { 16935, 10, -4 },
              { 14369, 10, -4 },
              { 18148, 10, -4 },
              { -27982, 10, -4 },
              { -7911, 10, -4 },
              { -19016, 10, -4 },
              { -9647, 10, -4 },
              { -314, 10, -2 },
              { -37394, 10, -4 },
              { 33415, 10, -4 },
              { 22443, 10, -4 },
              { -11113, 10, -4 },
              { 11502, 10, -4 },
              { 51249, 10, -4 },
              { 45804, 10, -4 },
              { 2269, 10, -4 },
              { 24809, 10, -4 },
              { 20244, 10, -4 },
              { 24342, 10, -4 },
              { 19471, 10, -4 },
              { 21363, 10, -4 }
            },
            z {
              { -24771, 10, -4 },
              { 12712, 10, -4 },
              { -2134, 10, -4 },
              { 1855, 10, -3 },
              { -10082, 10, -4 },
              { 5453, 10, -4 },
              { 1392, 10, -4 },
              { -1092, 10, -4 },
              { 9416, 10, -4 },
              { 10657, 10, -4 },
              { 4583, 10, -4 },
              { -9116, 10, -4 },
              { -10358, 10, -4 },
              { 2707, 10, -4 },
              { 2514, 10, -4 },
              { 3399, 10, -4 },
              { -8524, 10, -4 },
              { 424, 10, -4 },
              { 2354, 10, -4 },
              { 6425, 10, -4 },
              { -17727, 10, -4 },
              { -8429, 10, -4 },
              { 11538, 10, -4 },
              { -2854, 10, -4 },
              { -14778, 10, -4 },
              { -10349, 10, -4 },
              { 9617, 10, -4 },
              { -1325, 10, -4 },
              { 15688, 10, -4 },
              { 4108, 10, -4 },
              { 18991, 10, -4 },
              { 807, 10, -4 },
              { 15308, 10, -4 },
              { -1633, 10, -3 },
              { 3909, 10, -4 },
              { 15716, 10, -4 },
              { -27071, 10, -4 },
              { -15538, 10, -4 },
              { 20086, 10, -4 },
              { -706, 10, -4 },
              { -21875, 10, -4 },
              { -18871, 10, -4 },
              { 16638, 10, -4 },
              { -2821, 10, -4 },
              { 2389, 10, -3 },
              { 14945, 10, -4 },
              { 6402, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0285FDAD00000001"
              },
              {
                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 { 1003595, 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 { 45749, 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 {
                  "10087517 78 18259984898513150316",
                  "10165383 225 18342465790601446497",
                  "10290309 65 18272656723074839838",
                  "10369192 42 17631741576621104526",
                  "105312 117 18413103948922975766",
                  "11101153 10 18189901005103958677",
                  "11135926 11 17489032552627877934",
                  "11578080 2 18268438948850984646",
                  "11720765 8 17190945947638492479",
                  "12107183 9 17827343402771194890",
                  "12107698 1 18114461283297173081",
                  "12422481 6 18040714715393550028",
                  "12655364 131 15720487907375186337",
                  "12969540 114 17418086642355476934",
                  "13726171 33 18339928125516178440",
                  "13911987 19 17489869358059264414",
                  "14118638 360 18187640323662174994",
                  "14347329 18 18341039740677883120",
                  "14395042 24 18114760304407687433",
                  "14415360 78 18268989783530423865",
                  "14675019 173 17765424740788174767",
                  "14713325 29 18409731764114899515",
                  "14747281 78 17343799088296915861",
                  "14856354 85 18115596000846604410",
                  "15183329 4 17822007657946768316",
                  "15419008 47 18270400632297876897",
                  "15604295 49 18197216065851926704",
                  "18608769 82 18341894104710723483",
                  "20691028 202 18266458698419000457",
                  "21033650 10 18043273308742316430",
                  "21279426 13 18130232562765641782",
                  "21859007 373 18272357660897479400",
                  "21927370 108 18117009969269608379",
                  "22122407 14 17678192671074280844",
                  "22956985 138 16743694837645792531",
                  "23569914 152 16766775287487536340",
                  "23569914 2 17625490810754276384",
                  "249057 25 17531251703295853502",
                  "2838139 119 18340477899121195524",
                  "3418910 222 17752499908298313356",
                  "350125 39 18341895242428924067",
                  "392239 28 15430048638154570852",
                  "508706 21 18339910585091027145",
                  "5283173 99 18411699889997001992",
                  "563151 74 14924777888548790105",
                  "7808743 9 18262516988256575685",
                  "9849439 229 17973719174122018021"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60548, 10, -2 },
                  { 166, 10, -1 },
                  { 444, 10, -2 },
                  { 166, 10, -2 },
                  { 2669, 10, -2 },
                  { 163, 10, -2 },
                  { -54, 10, -2 },
                  { 85, 10, -1 },
                  { 31, 10, -2 },
                  { -852, 10, -2 },
                  { -109, 10, -2 },
                  { 32, 10, -2 },
                  { 17, 10, -2 },
                  { 303, 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 { 1298544, 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 { 3416, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              79,
              67,
              151,
              44,
              197,
              104,
              133,
              139,
              51,
              204,
              209,
              92,
              94,
              114,
              117,
              25,
              174,
              200,
              123,
              147,
              105,
              194,
              138,
              74,
              176,
              152,
              87,
              121,
              206,
              137,
              163,
              203,
              78,
              17,
              14,
              179,
              85,
              175,
              180,
              178,
              118,
              82,
              95,
              120,
              80,
              126,
              141,
              208,
              129,
              165,
              86,
              41,
              66,
              171,
              119,
              106,
              96,
              150,
              32,
              52,
              188,
              36,
              164,
              53,
              57,
              59,
              81,
              193,
              110,
              128,
              146,
              91,
              143,
              196,
              77,
              12,
              122,
              112,
              132,
              107,
              113,
              157,
              201,
              58,
              142,
              70,
              130,
              56,
              162,
              98,
              185,
              124,
              93,
              40,
              90,
              103,
              30,
              68,
              13,
              29,
              207,
              20,
              111,
              187,
              154,
              34,
              134,
              199,
              161,
              158,
              168,
              109,
              101,
              69,
              125,
              61,
              181,
              89,
              64,
              97,
              76,
              84,
              108,
              184,
              75,
              62,
              159,
              55,
              26,
              182,
              8,
              88,
              43,
              23,
              172,
              127,
              160,
              198,
              148,
              167,
              38,
              49,
              31,
              21,
              205,
              195,
              28,
              11,
              63,
              71,
              83,
              48,
              27,
              42,
              153,
              115,
              140,
              10,
              116,
              72,
              18,
              24,
              183,
              73,
              149,
              135,
              50,
              192,
              99,
              33,
              169,
              190,
              7,
              37,
              15,
              60,
              19,
              144,
              177,
              100,
              170,
              47,
              191,
              65,
              4,
              131,
              173,
              39,
              166,
              16,
              202,
              5,
              46,
              156,
              35,
              9,
              145,
              186,
              3,
              155,
              22,
              2,
              54,
              6,
              45,
              136,
              189,
              102
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.11",
          "10 -0.15",
          "11 0.42",
          "12 -0.15",
          "13 0.11",
          "14 -0.18",
          "15 -0.14",
          "16 0.04",
          "17 0.23",
          "18 0.33",
          "19 0.11",
          "2 -0.08",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.36",
          "30 0.49",
          "31 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.57",
          "6 -0.56",
          "7 0.03",
          "8 0.08",
          "9 0.08"
        }
      },
      {
        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 { 6, 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 {
          "9",
          "1 1 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 2 5 16 17 18 rings",
          "6 15 22 23 26 27 28 rings",
          "6 16 17 20 21 24 25 rings",
          "6 7 8 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}