PC-Compounds ::= {
  {
    id {
      id cid 70143043
    },
    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,
        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,
        c,
        c,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        31
      },
      aid2 {
        10,
        17,
        9,
        10,
        33,
        15,
        17,
        44,
        29,
        31,
        7,
        8,
        12,
        10,
        14,
        18,
        19,
        13,
        16,
        13,
        17,
        21,
        20,
        32,
        34,
        22,
        35,
        24,
        36,
        37,
        23,
        38,
        25,
        39,
        26,
        40,
        22,
        42,
        23,
        41,
        43,
        45,
        28,
        29,
        27,
        46,
        27,
        47,
        48,
        30,
        49,
        50,
        31,
        51,
        52
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    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 {
              { 30721, 10, -4 },
              { -33279, 10, -4 },
              { 15635, 10, -4 },
              { -44812, 10, -4 },
              { -74646, 10, -4 },
              { 49366, 10, -4 },
              { 39565, 10, -4 },
              { 48857, 10, -4 },
              { 304, 10, -3 },
              { 28375, 10, -4 },
              { -21082, 10, -4 },
              { 59911, 10, -4 },
              { -8684, 10, -4 },
              { 40309, 10, -4 },
              { -57648, 10, -4 },
              { 2368, 10, -4 },
              { -33308, 10, -4 },
              { 4213, 10, -3 },
              { 55089, 10, -4 },
              { 60656, 10, -4 },
              { -21756, 10, -4 },
              { 50854, 10, -4 },
              { -1003, 10, -3 },
              { -65862, 10, -4 },
              { 41636, 10, -4 },
              { 54596, 10, -4 },
              { 47869, 10, -4 },
              { -72155, 10, -4 },
              { -67406, 10, -4 },
              { -79692, 10, -4 },
              { -80616, 10, -4 },
              { 67647, 10, -4 },
              { 15187, 10, -4 },
              { -8083, 10, -4 },
              { 32793, 10, -4 },
              { -62918, 10, -4 },
              { -56096, 10, -4 },
              { 10981, 10, -4 },
              { 37209, 10, -4 },
              { 60376, 10, -4 },
              { -31172, 10, -4 },
              { 68867, 10, -4 },
              { 51441, 10, -4 },
              { -44323, 10, -4 },
              { -10559, 10, -4 },
              { 36395, 10, -4 },
              { 59446, 10, -4 },
              { 47483, 10, -4 },
              { -71249, 10, -4 },
              { -62732, 10, -4 },
              { -84683, 10, -4 },
              { -86373, 10, -4 }
            },
            y {
              { 309, 10, -4 },
              { -12679, 10, -4 },
              { -9594, 10, -4 },
              { -11006, 10, -4 },
              { 8899, 10, -4 },
              { -442, 10, -3 },
              { -12371, 10, -4 },
              { 10013, 10, -4 },
              { -5628, 10, -4 },
              { -6573, 10, -4 },
              { -5761, 10, -4 },
              { -1036, 10, -3 },
              { -9669, 10, -4 },
              { -26264, 10, -4 },
              { -15276, 10, -4 },
              { 2322, 10, -4 },
              { -9969, 10, -4 },
              { 17355, 10, -4 },
              { 16585, 10, -4 },
              { -24253, 10, -4 },
              { 2191, 10, -4 },
              { -32206, 10, -4 },
              { 6232, 10, -4 },
              { -3719, 10, -4 },
              { 31271, 10, -4 },
              { 305, 10, -2 },
              { 37843, 10, -4 },
              { 4917, 10, -4 },
              { -1316, 10, -4 },
              { 15541, 10, -4 },
              { 17084, 10, -4 },
              { -4325, 10, -4 },
              { -15356, 10, -4 },
              { -15906, 10, -4 },
              { -32622, 10, -4 },
              { -20404, 10, -4 },
              { -22634, 10, -4 },
              { 5867, 10, -4 },
              { 12389, 10, -4 },
              { 11016, 10, -4 },
              { 5734, 10, -4 },
              { -28881, 10, -4 },
              { -43024, 10, -4 },
              { -9209, 10, -4 },
              { 12488, 10, -4 },
              { 36988, 10, -4 },
              { 35619, 10, -4 },
              { 48677, 10, -4 },
              { 3462, 10, -4 },
              { -7688, 10, -4 },
              { 22399, 10, -4 },
              { 25213, 10, -4 }
            },
            z {
              { 17775, 10, -4 },
              { -12213, 10, -4 },
              { 2777, 10, -4 },
              { 7834, 10, -4 },
              { -20848, 10, -4 },
              { -5544, 10, -4 },
              { 393, 10, -4 },
              { -4671, 10, -4 },
              { 7907, 10, -4 },
              { 7735, 10, -4 },
              { 658, 10, -3 },
              { -12478, 10, -4 },
              { 1523, 10, -4 },
              { -604, 10, -4 },
              { 2746, 10, -4 },
              { 19347, 10, -4 },
              { -74, 10, -4 },
              { -14439, 10, -4 },
              { 5936, 10, -4 },
              { -13473, 10, -4 },
              { 18022, 10, -4 },
              { -7537, 10, -4 },
              { 24405, 10, -4 },
              { -2189, 10, -4 },
              { -136, 10, -2 },
              { 6776, 10, -4 },
              { -2993, 10, -4 },
              { 6707, 10, -4 },
              { -15749, 10, -4 },
              { 1843, 10, -4 },
              { -11895, 10, -4 },
              { -17171, 10, -4 },
              { -5605, 10, -4 },
              { -7369, 10, -4 },
              { 401, 10, -3 },
              { 10873, 10, -4 },
              { -5227, 10, -4 },
              { 24826, 10, -4 },
              { -22768, 10, -4 },
              { 13636, 10, -4 },
              { 22111, 10, -4 },
              { -18869, 10, -4 },
              { -8302, 10, -4 },
              { 17805, 10, -4 },
              { 3327, 10, -3 },
              { -21203, 10, -4 },
              { 15035, 10, -4 },
              { -2338, 10, -4 },
              { 17437, 10, -4 },
              { -23192, 10, -4 },
              { 8592, 10, -4 },
              { -16196, 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 "042E4C4300000005"
              },
              {
                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 { 1023064, 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 { 45673, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10 15 11963397332355709139",
                  "10066227 112 18333729118340839397",
                  "10554248 39 18059858337850934439",
                  "10835480 77 18409447020419890315",
                  "11007060 377 18040720320690381547",
                  "11135609 127 18341606070834051280",
                  "11135609 187 18198343051461569624",
                  "11386260 185 18410579474742596548",
                  "11456790 92 16298652933036244328",
                  "11475781 23 17967530194265799739",
                  "11991303 11 18201994461254076607",
                  "13782708 43 11959740369371377737",
                  "14556957 393 17846509110398743353",
                  "14664723 55 18268145354695642725",
                  "14849402 71 14201700649490093671",
                  "14904525 67 18188194435047986453",
                  "15082195 135 18342740732094591144",
                  "15183329 4 18411136892820052219",
                  "15276724 80 18410291376889580317",
                  "15352257 5 11600009864499216045",
                  "15475509 35 11167956761721960996",
                  "15684393 108 18129090290607251175",
                  "15840311 113 18334298656784844005",
                  "16994733 274 17968089867761087113",
                  "20505436 4 11891634437736336074",
                  "21033648 29 17168430466837050114",
                  "21421861 104 8285927805666711470",
                  "21424621 283 17167860855642599817",
                  "21781055 127 15864347996543806672",
                  "21792965 131 8069448259545730113",
                  "21792965 169 18059311906051394431",
                  "21814621 53 18113345223519466115",
                  "22033318 11 11458968820418842015",
                  "23081809 10 17489877029176804107",
                  "23522609 53 17201670880597908809",
                  "24771293 8 17386004052070435292",
                  "249057 25 17775015539469777328",
                  "3004659 81 18201441350743383050",
                  "3534868 343 17845948316338964810",
                  "3633792 109 18413111641220140738",
                  "3663271 9 8214145162059704503",
                  "4093350 32 18334857225185606534",
                  "44317340 157 18407761443066288622",
                  "44880568 143 18333168376005915493",
                  "504579 68 18130799961909244270",
                  "5104073 3 13479951470084470481",
                  "5758199 1 14924232586816182115",
                  "5951187 136 17531246218860363064",
                  "59682541 52 18413388726328629605",
                  "6328613 192 18411698799339176185",
                  "9689198 14 17676211235071833035",
                  "9937071 3 12247385831988262069"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 61128, 10, -2 },
                  { 2429, 10, -2 },
                  { 333, 10, -2 },
                  { 18, 10, -1 },
                  { 4254, 10, -2 },
                  { 171, 10, -2 },
                  { -29, 10, -2 },
                  { 637, 10, -2 },
                  { 1094, 10, -2 },
                  { -818, 10, -2 },
                  { 108, 10, -2 },
                  { 94, 10, -2 },
                  { 41, 10, -2 },
                  { 138, 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 { 1344483, 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 { 3265, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              5,
              186,
              179,
              204,
              137,
              87,
              111,
              216,
              46,
              176,
              201,
              154,
              148,
              113,
              188,
              131,
              89,
              36,
              173,
              6,
              160,
              22,
              221,
              32,
              166,
              83,
              17,
              93,
              31,
              187,
              112,
              210,
              35,
              149,
              98,
              184,
              101,
              224,
              146,
              211,
              38,
              55,
              58,
              194,
              212,
              229,
              138,
              88,
              61,
              177,
              135,
              34,
              157,
              132,
              196,
              118,
              205,
              192,
              21,
              230,
              43,
              144,
              72,
              191,
              145,
              104,
              14,
              102,
              228,
              16,
              86,
              159,
              24,
              53,
              207,
              200,
              63,
              103,
              206,
              33,
              220,
              143,
              169,
              47,
              226,
              107,
              222,
              39,
              152,
              164,
              70,
              223,
              162,
              64,
              78,
              80,
              10,
              213,
              109,
              68,
              74,
              133,
              190,
              130,
              30,
              91,
              23,
              217,
              141,
              51,
              181,
              195,
              182,
              170,
              136,
              41,
              77,
              114,
              92,
              214,
              178,
              219,
              171,
              209,
              1,
              126,
              124,
              183,
              128,
              193,
              75,
              60,
              37,
              40,
              52,
              100,
              27,
              50,
              120,
              12,
              2,
              165,
              84,
              225,
              125,
              97,
              185,
              198,
              227,
              123,
              121,
              199,
              105,
              99,
              26,
              3,
              129,
              106,
              140,
              20,
              11,
              81,
              180,
              66,
              153,
              110,
              59,
              15,
              167,
              156,
              134,
              161,
              202,
              79,
              71,
              57,
              155,
              215,
              9,
              65,
              42,
              142,
              7,
              67,
              139,
              108,
              158,
              117,
              119,
              82,
              218,
              174,
              163,
              8,
              28,
              150,
              122,
              54,
              147,
              25,
              76,
              62,
              85,
              203,
              197,
              172,
              69,
              44,
              95,
              151,
              115,
              175,
              45,
              49,
              73,
              29,
              48,
              18,
              13,
              208,
              116,
              56,
              189,
              19,
              4,
              90,
              168,
              96,
              127,
              94
            }
          }
        }
      }
    },
    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 {
          "48",
          "1 -0.57",
          "10 0.54",
          "11 0.09",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.44",
          "16 -0.15",
          "17 0.54",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.16",
          "3 -0.55",
          "30 -0.15",
          "31 0.16",
          "32 0.15",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.73",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.37",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "7 0.09",
          "9 0.12"
        }
      },
      {
        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 { 8, 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 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "6 5 24 28 29 30 31 rings",
          "6 6 7 12 14 20 22 rings",
          "6 8 18 19 25 26 27 rings",
          "6 9 11 13 16 21 23 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}