PC-Compounds ::= {
  {
    id {
      id cid 46360693
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        13,
        21,
        30,
        31,
        11,
        12,
        14,
        18,
        19,
        21,
        13,
        25,
        53,
        14,
        24,
        9,
        10,
        13,
        33,
        11,
        34,
        35,
        12,
        36,
        37,
        38,
        39,
        40,
        41,
        20,
        16,
        17,
        42,
        43,
        18,
        44,
        45,
        19,
        46,
        47,
        48,
        49,
        50,
        51,
        22,
        52,
        22,
        23,
        24,
        54,
        55,
        26,
        27,
        28,
        56,
        29,
        57,
        30,
        58,
        30,
        59,
        32,
        60,
        61,
        62,
        63,
        64
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { 21938, 10, -4 },
              { -64453, 10, -4 },
              { 85908, 10, -4 },
              { -10369, 10, -4 },
              { -63064, 10, -4 },
              { 37787, 10, -4 },
              { -21878, 10, -4 },
              { 14716, 10, -4 },
              { 9747, 10, -4 },
              { 3145, 10, -4 },
              { 461, 10, -4 },
              { -6273, 10, -4 },
              { 25095, 10, -4 },
              { -22342, 10, -4 },
              { -75832, 10, -4 },
              { -6289, 10, -3 },
              { -83896, 10, -4 },
              { -54821, 10, -4 },
              { -75377, 10, -4 },
              { -3402, 10, -3 },
              { -58664, 10, -4 },
              { -45993, 10, -4 },
              { -45923, 10, -4 },
              { -33712, 10, -4 },
              { 5002, 10, -3 },
              { 61949, 10, -4 },
              { 50151, 10, -4 },
              { 74009, 10, -4 },
              { 62209, 10, -4 },
              { 74139, 10, -4 },
              { 86896, 10, -4 },
              { 101337, 10, -4 },
              { 19371, 10, -4 },
              { 18152, 10, -4 },
              { 4256, 10, -4 },
              { -2686, 10, -4 },
              { 6898, 10, -4 },
              { -3582, 10, -4 },
              { 6054, 10, -4 },
              { -1705, 10, -4 },
              { -14907, 10, -4 },
              { -73431, 10, -4 },
              { -81857, 10, -4 },
              { -56876, 10, -4 },
              { -65348, 10, -4 },
              { -8753, 10, -3 },
              { -92687, 10, -4 },
              { -5159, 10, -3 },
              { -45726, 10, -4 },
              { -80986, 10, -4 },
              { -72466, 10, -4 },
              { -34006, 10, -4 },
              { 38621, 10, -4 },
              { -55084, 10, -4 },
              { -33113, 10, -4 },
              { 61989, 10, -4 },
              { 4132, 10, -3 },
              { 83271, 10, -4 },
              { 6185, 10, -3 },
              { 83475, 10, -4 },
              { 80963, 10, -4 },
              { 102484, 10, -4 },
              { 104946, 10, -4 },
              { 107756, 10, -4 }
            },
            y {
              { 4028, 10, -4 },
              { -17556, 10, -4 },
              { 10801, 10, -4 },
              { -11681, 10, -4 },
              { 5409, 10, -4 },
              { -12844, 10, -4 },
              { -7241, 10, -4 },
              { -16875, 10, -4 },
              { -25703, 10, -4 },
              { -9633, 10, -4 },
              { -18294, 10, -4 },
              { -258, 10, -3 },
              { -7219, 10, -4 },
              { -9317, 10, -4 },
              { 31299, 10, -4 },
              { 28657, 10, -4 },
              { 18435, 10, -4 },
              { 1739, 10, -3 },
              { 7436, 10, -4 },
              { -9262, 10, -4 },
              { -676, 10, -3 },
              { -6927, 10, -4 },
              { -4749, 10, -4 },
              { -5006, 10, -4 },
              { -6829, 10, -4 },
              { -13966, 10, -4 },
              { 6233, 10, -4 },
              { -8043, 10, -4 },
              { 12157, 10, -4 },
              { 502, 10, -3 },
              { 24964, 10, -4 },
              { 2866, 10, -3 },
              { -2333, 10, -3 },
              { -2993, 10, -3 },
              { -34183, 10, -4 },
              { -17032, 10, -4 },
              { -2362, 10, -4 },
              { -25657, 10, -4 },
              { -10882, 10, -4 },
              { 6366, 10, -4 },
              { 975, 10, -4 },
              { 35505, 10, -4 },
              { 38756, 10, -4 },
              { 37807, 10, -4 },
              { 25946, 10, -4 },
              { 15088, 10, -4 },
              { 20373, 10, -4 },
              { 20381, 10, -4 },
              { 15954, 10, -4 },
              { -1955, 10, -4 },
              { 10083, 10, -4 },
              { -11129, 10, -4 },
              { -22412, 10, -4 },
              { -289, 10, -3 },
              { -3361, 10, -4 },
              { -24152, 10, -4 },
              { 12344, 10, -4 },
              { -1365, 10, -3 },
              { 22239, 10, -4 },
              { 29754, 10, -4 },
              { 28645, 10, -4 },
              { 39486, 10, -4 },
              { 23831, 10, -4 },
              { 25199, 10, -4 }
            },
            z {
              { -422, 10, -3 },
              { -1659, 10, -4 },
              { 6506, 10, -4 },
              { 782, 10, -4 },
              { -5813, 10, -4 },
              { -8437, 10, -4 },
              { 2099, 10, -3 },
              { -12884, 10, -4 },
              { -1452, 10, -4 },
              { -19733, 10, -4 },
              { 8164, 10, -4 },
              { -995, 10, -3 },
              { -7964, 10, -4 },
              { 7638, 10, -4 },
              { -5494, 10, -4 },
              { 2202, 10, -4 },
              { -7292, 10, -4 },
              { -4203, 10, -4 },
              { -13566, 10, -4 },
              { 181, 10, -4 },
              { -561, 10, -4 },
              { 6857, 10, -4 },
              { 20589, 10, -4 },
              { 27133, 10, -4 },
              { -4637, 10, -4 },
              { -5784, 10, -4 },
              { 254, 10, -4 },
              { -2038, 10, -4 },
              { 4, 10, -1 },
              { 2854, 10, -4 },
              { 5088, 10, -4 },
              { 2449, 10, -4 },
              { -20457, 10, -4 },
              { 4181, 10, -4 },
              { -5756, 10, -4 },
              { -25381, 10, -4 },
              { -27035, 10, -4 },
              { 15229, 10, -4 },
              { 14001, 10, -4 },
              { -5597, 10, -4 },
              { -15701, 10, -4 },
              { -15337, 10, -4 },
              { -189, 10, -4 },
              { 2582, 10, -4 },
              { 12546, 10, -4 },
              { 2504, 10, -4 },
              { -13534, 10, -4 },
              { -14255, 10, -4 },
              { 1623, 10, -4 },
              { -13979, 10, -4 },
              { -23795, 10, -4 },
              { -10516, 10, -4 },
              { -11804, 10, -4 },
              { 26093, 10, -4 },
              { 37841, 10, -4 },
              { -9581, 10, -4 },
              { 149, 10, -3 },
              { -2955, 10, -4 },
              { 8023, 10, -4 },
              { 14329, 10, -4 },
              { -3377, 10, -4 },
              { 1412, 10, -4 },
              { -6693, 10, -4 },
              { 10617, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.07.16"
                },
                value sval "02C3687500000001"
              },
              {
                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 { 1030265, 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 { 45672, 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 18187080703025046410",
                  "10076449 9 11239994572734075502",
                  "10280341 67 17896032145307027637",
                  "10429389 143 18341892995691542609",
                  "10533779 1 16662039224926566829",
                  "10625338 86 18333736835616810144",
                  "10835480 77 18341332202370762735",
                  "11297750 10 16519615007275187802",
                  "11387372 6 9222931674702806625",
                  "11578821 258 18343865536917070520",
                  "11973863 73 12324502235199915228",
                  "125118 31 18260834808681034940",
                  "12522641 126 15338565903964796078",
                  "12838862 33 17168137898629987605",
                  "13627175 4 8934722145937201420",
                  "13690498 29 13038902193328417739",
                  "13911987 19 16916781843791169799",
                  "13914758 101 18334859389828271547",
                  "14118638 360 15267349478723305454",
                  "14347424 109 18261106323950709850",
                  "14400156 162 10809345504184188045",
                  "14556957 393 16702310031661501401",
                  "14767858 380 15841549652479270871",
                  "15131766 46 18200581606038796710",
                  "15350500 55 18411138056882848356",
                  "15510800 12 11458696176617389560",
                  "16993089 31 9439396922155182153",
                  "17093844 174 18040719186343864851",
                  "17134984 74 10880001251235889596",
                  "17899979 19 18131070450101902624",
                  "19246450 95 14346063201790523207",
                  "20105231 36 9871748005458020301",
                  "2026 5 9511465524110458444",
                  "21033648 29 18114187419024045122",
                  "21130935 74 18187085018444923498",
                  "21403212 168 18410852158127070890",
                  "21756936 100 17603874361181069899",
                  "23522609 53 13913194260806048438",
                  "23569943 247 9942437794647344516",
                  "23576562 1 16199294568628313472",
                  "24771293 8 18334012813166952140",
                  "393628 179 18187921751663283957",
                  "4093350 32 18041277651945910362",
                  "4169191 19 17989213646261388832",
                  "437795 83 17775006748089330697",
                  "4403749 210 18341051929685026406",
                  "44280117 145 18339922740444717055",
                  "44802255 64 18059853966043959831",
                  "5283384 27 18342738524797203316",
                  "5381727 24 15647057071761579115",
                  "5385378 56 16805603603966452339",
                  "54039377 194 8142087572221505784",
                  "54728670 133 15503194740066831095",
                  "57035037 87 18411699872268844197",
                  "5937810 71 17988365854721111841",
                  "6058803 2 15360550832014879167",
                  "6201320 82 17916320367394534433",
                  "636775 72 18335981991691445421",
                  "636775 8 9367352557022603544",
                  "6636735 143 17895759642241827802",
                  "6691757 9 16298392375108824203",
                  "7226269 152 17167867439801012773",
                  "9953998 17 17312818303684344124",
                  "9980921 7 18130221679281759184",
                  "999808 66 8286195046441353873"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 62101, 10, -2 },
                  { 3093, 10, -2 },
                  { 285, 10, -2 },
                  { 156, 10, -2 },
                  { 3276, 10, -2 },
                  { 206, 10, -2 },
                  { 74, 10, -2 },
                  { 2934, 10, -2 },
                  { -52, 10, -2 },
                  { -3, 10, -2 },
                  { -15, 10, -2 },
                  { -202, 10, -2 },
                  { -47, 10, -2 },
                  { 3, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 1316903, 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 { 342, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              161,
              9,
              109,
              61,
              77,
              126,
              116,
              98,
              28,
              119,
              139,
              13,
              175,
              166,
              88,
              83,
              110,
              174,
              112,
              147,
              108,
              165,
              25,
              95,
              16,
              177,
              99,
              70,
              159,
              155,
              132,
              63,
              114,
              91,
              173,
              51,
              111,
              171,
              94,
              153,
              169,
              75,
              101,
              31,
              149,
              49,
              68,
              152,
              53,
              102,
              138,
              176,
              7,
              65,
              148,
              142,
              35,
              69,
              141,
              3,
              71,
              48,
              107,
              10,
              106,
              23,
              140,
              146,
              117,
              162,
              93,
              24,
              170,
              163,
              55,
              21,
              97,
              42,
              105,
              156,
              45,
              87,
              167,
              151,
              124,
              160,
              122,
              123,
              67,
              135,
              164,
              137,
              73,
              56,
              113,
              118,
              15,
              80,
              62,
              90,
              60,
              50,
              74,
              96,
              150,
              85,
              82,
              40,
              84,
              136,
              22,
              120,
              39,
              11,
              37,
              130,
              20,
              92,
              103,
              54,
              64,
              81,
              78,
              34,
              57,
              33,
              89,
              86,
              29,
              17,
              133,
              131,
              5,
              36,
              72,
              58,
              125,
              143,
              8,
              44,
              47,
              43,
              12,
              115,
              168,
              158,
              172,
              18,
              66,
              27,
              104,
              128,
              41,
              134,
              157,
              127,
              145,
              14,
              100,
              30,
              121,
              46,
              79,
              154,
              19,
              76,
              26,
              2,
              4,
              32,
              52,
              38,
              59,
              129,
              6,
              144
            }
          }
        }
      }
    },
    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 {
          "34",
          "1 -0.57",
          "11 0.37",
          "12 0.37",
          "13 0.57",
          "14 0.41",
          "18 0.3",
          "19 0.3",
          "2 -0.57",
          "20 -0.15",
          "21 0.54",
          "22 0.09",
          "23 -0.15",
          "24 0.16",
          "25 0.12",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.08",
          "31 0.28",
          "4 -0.84",
          "5 -0.66",
          "52 0.15",
          "53 0.37",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.55",
          "7 -0.62",
          "8 0.06"
        }
      },
      {
        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 { 104, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 donor",
          "3 4 7 14 cation",
          "6 25 26 27 28 29 30 rings",
          "6 4 8 9 10 11 12 rings",
          "6 5 15 16 17 18 19 rings",
          "6 7 14 20 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 2
    }
  }
}