PC-Compounds ::= {
  {
    id {
      id cid 46969580
    },
    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
      },
      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,
        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,
        2,
        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,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        21,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        13,
        14,
        15,
        22,
        11,
        12,
        13,
        18,
        22,
        45,
        23,
        27,
        28,
        23,
        26,
        9,
        10,
        29,
        30,
        11,
        31,
        32,
        12,
        33,
        34,
        35,
        36,
        37,
        38,
        14,
        39,
        40,
        16,
        17,
        19,
        41,
        20,
        42,
        19,
        20,
        43,
        44,
        22,
        24,
        25,
        24,
        46,
        26,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      order {
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -5499, 10, -3 },
              { -3159, 10, -3 },
              { 30141, 10, -4 },
              { -64005, 10, -4 },
              { 22608, 10, -4 },
              { 67356, 10, -4 },
              { 71731, 10, -4 },
              { -81639, 10, -4 },
              { -67599, 10, -4 },
              { -82372, 10, -4 },
              { -62874, 10, -4 },
              { -77383, 10, -4 },
              { -53691, 10, -4 },
              { -40213, 10, -4 },
              { -1817, 10, -3 },
              { -10184, 10, -4 },
              { -12563, 10, -4 },
              { 9015, 10, -4 },
              { 3408, 10, -4 },
              { 1029, 10, -4 },
              { 4586, 10, -3 },
              { 32103, 10, -4 },
              { 63092, 10, -4 },
              { 50182, 10, -4 },
              { 54458, 10, -4 },
              { 67176, 10, -4 },
              { 80733, 10, -4 },
              { 58381, 10, -4 },
              { -84444, 10, -4 },
              { -88866, 10, -4 },
              { -60652, 10, -4 },
              { -67475, 10, -4 },
              { -92675, 10, -4 },
              { -76228, 10, -4 },
              { -69129, 10, -4 },
              { -52671, 10, -4 },
              { -77425, 10, -4 },
              { -84024, 10, -4 },
              { -36983, 10, -4 },
              { -41043, 10, -4 },
              { -14515, 10, -4 },
              { -18404, 10, -4 },
              { 8911, 10, -4 },
              { 5277, 10, -4 },
              { 25563, 10, -4 },
              { 43679, 10, -4 },
              { 51477, 10, -4 },
              { 74262, 10, -4 },
              { 88209, 10, -4 },
              { 82359, 10, -4 },
              { 82621, 10, -4 },
              { 49386, 10, -4 },
              { 55595, 10, -4 },
              { 63092, 10, -4 }
            },
            y {
              { -17973, 10, -4 },
              { -10194, 10, -4 },
              { -25144, 10, -4 },
              { 3091, 10, -4 },
              { -328, 10, -3 },
              { 20061, 10, -4 },
              { 139, 10, -3 },
              { 18196, 10, -4 },
              { 23176, 10, -4 },
              { 2956, 10, -4 },
              { 17726, 10, -4 },
              { -2104, 10, -4 },
              { -5719, 10, -4 },
              { 412, 10, -4 },
              { -8479, 10, -4 },
              { -19511, 10, -4 },
              { 4287, 10, -4 },
              { -501, 10, -3 },
              { -17775, 10, -4 },
              { 602, 10, -3 },
              { -8056, 10, -4 },
              { -13087, 10, -4 },
              { 8009, 10, -4 },
              { 3755, 10, -4 },
              { -15149, 10, -4 },
              { -10048, 10, -4 },
              { 25047, 10, -4 },
              { 27403, 10, -4 },
              { 21531, 10, -4 },
              { 22583, 10, -4 },
              { 19961, 10, -4 },
              { 34129, 10, -4 },
              { -375, 10, -4 },
              { -136, 10, -3 },
              { 21653, 10, -4 },
              { 21111, 10, -4 },
              { -13049, 10, -4 },
              { 1261, 10, -4 },
              { 5622, 10, -4 },
              { 7251, 10, -4 },
              { -29472, 10, -4 },
              { 13084, 10, -4 },
              { -26799, 10, -4 },
              { 16019, 10, -4 },
              { 6439, 10, -4 },
              { 9032, 10, -4 },
              { -24376, 10, -4 },
              { -15193, 10, -4 },
              { 17806, 10, -4 },
              { 27011, 10, -4 },
              { 34419, 10, -4 },
              { 3065, 10, -3 },
              { 21532, 10, -4 },
              { 36542, 10, -4 }
            },
            z {
              { 5753, 10, -4 },
              { 11317, 10, -4 },
              { -3334, 10, -4 },
              { 1898, 10, -4 },
              { 926, 10, -4 },
              { 4575, 10, -4 },
              { -9561, 10, -4 },
              { -15336, 10, -4 },
              { -11944, 10, -4 },
              { -1453, 10, -3 },
              { 1518, 10, -4 },
              { -1023, 10, -4 },
              { 5133, 10, -4 },
              { 7985, 10, -4 },
              { 8741, 10, -4 },
              { 5724, 10, -4 },
              { 9155, 10, -4 },
              { 3531, 10, -4 },
              { 312, 10, -3 },
              { 6551, 10, -4 },
              { -4787, 10, -4 },
              { -2254, 10, -4 },
              { -1541, 10, -4 },
              { 1142, 10, -4 },
              { -131, 10, -2 },
              { -15148, 10, -4 },
              { 2274, 10, -4 },
              { 13213, 10, -4 },
              { -25388, 10, -4 },
              { -8347, 10, -4 },
              { -19804, 10, -4 },
              { -1178, 10, -3 },
              { -1619, 10, -3 },
              { -2253, 10, -3 },
              { 9623, 10, -4 },
              { 3399, 10, -4 },
              { -939, 10, -4 },
              { 7027, 10, -4 },
              { -1111, 10, -4 },
              { 16492, 10, -4 },
              { 5391, 10, -4 },
              { 11692, 10, -4 },
              { 865, 10, -4 },
              { 6959, 10, -4 },
              { 983, 10, -4 },
              { 7982, 10, -4 },
              { -17962, 10, -4 },
              { -21555, 10, -4 },
              { 5695, 10, -4 },
              { -8381, 10, -4 },
              { 7616, 10, -4 },
              { 786, 10, -3 },
              { 22037, 10, -4 },
              { 17017, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CCB2EC00000001"
              },
              {
                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 { 929234, 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 { 40613, 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 {
                  "10066227 112 18411699876953727389",
                  "10162869 55 17418371386071214870",
                  "10280341 67 17604696778251300941",
                  "10454371 7 18269838627876219485",
                  "10533779 47 8286203898580428645",
                  "10835480 77 18411702097061462000",
                  "11211813 74 18412261722905881569",
                  "11315181 36 18201722852185528321",
                  "11386260 185 18059864965608347300",
                  "11456790 92 13334733540117007572",
                  "11761917 142 17387118785400665981",
                  "11991303 11 17203603817739485327",
                  "12082328 90 17704357646190071233",
                  "125118 31 17894917360305515516",
                  "12838862 33 17917423281664472344",
                  "13668630 136 11671783758244822483",
                  "13673619 4 12823289088097481635",
                  "13782708 43 11095881549369014771",
                  "14251757 52 18186516609645304904",
                  "14344974 52 18335416894944459189",
                  "14400156 413 18272087228213706240",
                  "14429380 56 18131068247284325916",
                  "14556957 393 17131846356238027113",
                  "14598715 104 18114173134295154125",
                  "14729087 3 17676487238038610567",
                  "150020 25 18411984650059165748",
                  "15183329 4 18337954489865481771",
                  "15276724 80 18268712714778227533",
                  "15352257 5 10952052251581113581",
                  "15510800 12 12391223968196794837",
                  "16994733 274 17676204641922838233",
                  "1818759 1 14405183998024524789",
                  "18335252 114 18131354112044615264",
                  "20554085 129 17530679926941825184",
                  "20982279 24 9222962533583976644",
                  "21033648 29 18040152938013705270",
                  "21150785 3 17561081406433498219",
                  "21315759 40 15123237594062855918",
                  "21344244 181 10159703499719369276",
                  "21424621 283 17603588495930365291",
                  "21781051 124 10663816429516411008",
                  "21781055 127 16515689901957086722",
                  "21792934 111 18260539001556427176",
                  "21792965 106 17024856079869672325",
                  "21867018 265 17917419983023802015",
                  "23081809 10 16415207736584706859",
                  "23522609 53 16127278673990110938",
                  "23559900 14 18060418066452134075",
                  "23569943 247 11093959599403427740",
                  "23576562 1 18340200921059737789",
                  "3009799 131 18260833695872743035",
                  "335352 9 18130238108227641830",
                  "3633792 109 18343588421257422353",
                  "4169191 19 18343589551029273041",
                  "444735 82 18261960755838312180",
                  "445580 167 17703792522070776841",
                  "5104073 3 8430331151424620735",
                  "5470011 282 17775565317402112189",
                  "57634706 306 18341326803628364170",
                  "5937810 71 18270684161213940705",
                  "6289498 60 16081648864655880189",
                  "6475588 51 18263077722387785309",
                  "9953998 17 9007056869182784879",
                  "9995097 26 11671779395138227272",
                  "999808 66 10087636001523136329"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 53869, 10, -2 },
                  { 2907, 10, -2 },
                  { 257, 10, -2 },
                  { 127, 10, -2 },
                  { 1544, 10, -2 },
                  { 1, 10, 0 },
                  { 32, 10, -2 },
                  { 1715, 10, -2 },
                  { 1052, 10, -2 },
                  { -246, 10, -2 },
                  { -11, 10, -2 },
                  { 49, 10, -2 },
                  { 17, 10, -2 },
                  { 393, 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 { 113607, 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 { 2999, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              113,
              72,
              10,
              106,
              28,
              94,
              34,
              80,
              9,
              115,
              122,
              103,
              4,
              68,
              123,
              90,
              89,
              93,
              124,
              48,
              74,
              82,
              70,
              5,
              67,
              20,
              61,
              58,
              87,
              17,
              15,
              112,
              52,
              105,
              25,
              92,
              64,
              36,
              95,
              13,
              125,
              59,
              83,
              14,
              75,
              114,
              35,
              22,
              56,
              120,
              62,
              100,
              2,
              91,
              86,
              21,
              16,
              55,
              37,
              31,
              119,
              11,
              109,
              66,
              51,
              46,
              3,
              116,
              97,
              111,
              7,
              12,
              19,
              96,
              49,
              30,
              104,
              88,
              53,
              118,
              76,
              57,
              45,
              18,
              85,
              117,
              73,
              42,
              99,
              79,
              38,
              39,
              27,
              54,
              110,
              108,
              29,
              26,
              65,
              50,
              98,
              78,
              63,
              77,
              23,
              6,
              84,
              40,
              43,
              60,
              71,
              8,
              33,
              121,
              32,
              81,
              101,
              102,
              24,
              69,
              44,
              47,
              41,
              107
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
        value slist {
          "33",
          "1 -0.57",
          "11 0.3",
          "12 0.3",
          "13 0.57",
          "14 0.34",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 0.12",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.09",
          "22 0.54",
          "23 0.41",
          "24 -0.15",
          "25 -0.15",
          "26 0.16",
          "27 0.37",
          "28 0.37",
          "3 -0.57",
          "4 -0.66",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.37",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.55",
          "6 -0.84",
          "7 -0.62"
        }
      },
      {
        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 { 92, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "3 6 7 23 cation",
          "6 15 16 17 18 19 20 rings",
          "6 4 8 9 10 11 12 rings",
          "6 7 21 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}