PC-Compounds ::= {
  {
    id {
      id cid 71426846
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17
      },
      aid2 {
        9,
        11,
        8,
        29,
        10,
        30,
        17,
        6,
        7,
        18,
        19,
        8,
        20,
        21,
        9,
        22,
        23,
        10,
        24,
        25,
        26,
        27,
        28,
        12,
        13,
        14,
        31,
        15,
        32,
        16,
        17,
        16,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 10,
        bottom 6,
        below 24,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -835, 10, -3 },
              { 52522, 10, -4 },
              { 66551, 10, -4 },
              { -64266, 10, -4 },
              { 27805, 10, -4 },
              { 40399, 10, -4 },
              { 15461, 10, -4 },
              { 52812, 10, -4 },
              { 2746, 10, -4 },
              { 65839, 10, -4 },
              { -20607, 10, -4 },
              { -30387, 10, -4 },
              { -23298, 10, -4 },
              { -42858, 10, -4 },
              { -35767, 10, -4 },
              { -45548, 10, -4 },
              { -53056, 10, -4 },
              { 26143, 10, -4 },
              { 29175, 10, -4 },
              { 41922, 10, -4 },
              { 3879, 10, -3 },
              { 14175, 10, -4 },
              { 16883, 10, -4 },
              { 52781, 10, -4 },
              { 1471, 10, -4 },
              { 3787, 10, -4 },
              { 66583, 10, -4 },
              { 74416, 10, -4 },
              { 44924, 10, -4 },
              { 74991, 10, -4 },
              { -28193, 10, -4 },
              { -16068, 10, -4 },
              { -37886, 10, -4 },
              { -55195, 10, -4 },
              { -50344, 10, -4 }
            },
            y {
              { -155, 10, -3 },
              { 5222, 10, -4 },
              { -15448, 10, -4 },
              { -12634, 10, -4 },
              { 5644, 10, -4 },
              { -3099, 10, -4 },
              { -222, 10, -3 },
              { 45, 10, -2 },
              { 6156, 10, -4 },
              { -2178, 10, -4 },
              { 1741, 10, -4 },
              { -8081, 10, -4 },
              { 14918, 10, -4 },
              { -4727, 10, -4 },
              { 18271, 10, -4 },
              { 845, 10, -3 },
              { -14966, 10, -4 },
              { 9385, 10, -4 },
              { 14377, 10, -4 },
              { -6486, 10, -4 },
              { -11985, 10, -4 },
              { -11153, 10, -4 },
              { -5909, 10, -4 },
              { 14751, 10, -4 },
              { 9492, 10, -4 },
              { 14924, 10, -4 },
              { -254, 10, -3 },
              { 3332, 10, -4 },
              { 10713, 10, -4 },
              { -19208, 10, -4 },
              { -18324, 10, -4 },
              { 22914, 10, -4 },
              { 28541, 10, -4 },
              { 11296, 10, -4 },
              { -25199, 10, -4 }
            },
            z {
              { -10627, 10, -4 },
              { 16362, 10, -4 },
              { 2817, 10, -4 },
              { 7645, 10, -4 },
              { -2324, 10, -4 },
              { -2702, 10, -4 },
              { -6848, 10, -4 },
              { 2118, 10, -4 },
              { -6244, 10, -4 },
              { -2252, 10, -4 },
              { -5439, 10, -4 },
              { -3869, 10, -4 },
              { -1734, 10, -4 },
              { 1404, 10, -4 },
              { 3543, 10, -4 },
              { 511, 10, -3 },
              { 304, 10, -3 },
              { 7842, 10, -4 },
              { -8814, 10, -4 },
              { -13023, 10, -4 },
              { 3527, 10, -4 },
              { -606, 10, -4 },
              { -17084, 10, -4 },
              { -177, 10, -3 },
              { 414, 10, -3 },
              { -12744, 10, -4 },
              { -13167, 10, -4 },
              { 1743, 10, -4 },
              { 18919, 10, -4 },
              { -213, 10, -4 },
              { -6786, 10, -4 },
              { -3041, 10, -4 },
              { 6372, 10, -4 },
              { 9227, 10, -4 },
              { -7, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0441E31E00000003"
              },
              {
                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 { 398373, 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 { 35528, 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 17989486346693616976",
                  "10968037 39 12035451640073554149",
                  "11315181 36 18259707813330671765",
                  "117890 112 11815896760751842030",
                  "12091667 2 16515405148881326684",
                  "12236239 1 18113340816518841388",
                  "12596602 18 18409165511226093896",
                  "12616971 3 17060049372436441084",
                  "12670543 26 11819264564356094981",
                  "12714333 28 10663822974998571078",
                  "13288520 33 18113338626681339853",
                  "13668630 136 16877664573516176642",
                  "13862211 1 16950276304767001090",
                  "1420 363 18410577296956501302",
                  "14251732 16 18409168852736912904",
                  "14251764 18 18408601470957354462",
                  "14341114 176 18273214227088162256",
                  "14528608 73 9295281747343658956",
                  "15048467 5 11455894654452319938",
                  "15348495 7 17703220828001829650",
                  "15716309 27 18410013251538480143",
                  "17834076 25 13470689247860152364",
                  "17844677 252 18341618114022660488",
                  "17870717 6 11819273330643016977",
                  "18222031 100 16443062811929273980",
                  "19433438 28 18273210898393549320",
                  "19489759 90 18408886226608701241",
                  "19784866 240 17313108583428485887",
                  "200 152 15502374521545575749",
                  "20281389 69 17346876763044871912",
                  "20621476 66 9655585118948873223",
                  "20645477 56 17203607077429654117",
                  "21150785 3 14851608804002948462",
                  "2215653 11 13190336885411638684",
                  "22224240 67 16917073282976176951",
                  "2297311 6 18342748398753359612",
                  "23402539 116 18040151812342039653",
                  "23402655 69 10015589393251961444",
                  "23559900 14 17823703160405626637",
                  "2767999 5 13830127283082755650",
                  "328311 84 17703799094140866742",
                  "351380 3 17530679910036320138",
                  "3545911 37 17632580448580321068",
                  "49783359 22 18260547818406945246",
                  "5104073 3 18058743377183732827",
                  "559249 180 18113336401946315735",
                  "59682541 35 18059294382780350003",
                  "59755656 520 14764629711646691157"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 32637, 10, -2 },
                  { 1812, 10, -2 },
                  { 145, 10, -2 },
                  { 92, 10, -2 },
                  { 1873, 10, -2 },
                  { 1, 10, -1 },
                  { 13, 10, -2 },
                  { -588, 10, -2 },
                  { 517, 10, -2 },
                  { -168, 10, -2 },
                  { 19, 10, -2 },
                  { 4, 10, -1 },
                  { 4, 10, -2 },
                  { 29, 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 { 653321, 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 { 1921, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              3,
              38,
              64,
              10,
              58,
              26,
              8,
              50,
              84,
              76,
              85,
              24,
              49,
              19,
              31,
              46,
              89,
              7,
              9,
              48,
              59,
              16,
              61,
              91,
              63,
              33,
              53,
              42,
              96,
              86,
              43,
              47,
              23,
              81,
              40,
              14,
              13,
              2,
              68,
              77,
              57,
              92,
              94,
              35,
              39,
              12,
              54,
              29,
              74,
              75,
              20,
              51,
              6,
              98,
              4,
              45,
              88,
              56,
              90,
              95,
              25,
              69,
              72,
              62,
              27,
              93,
              70,
              65,
              37,
              82,
              71,
              55,
              52,
              36,
              11,
              80,
              67,
              15,
              1,
              60,
              73,
              66,
              32,
              41,
              87,
              21,
              83,
              97,
              79,
              28,
              78,
              44,
              22,
              5,
              30,
              18,
              17,
              34
            }
          }
        }
      }
    },
    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 {
          "21",
          "1 -0.36",
          "10 0.28",
          "11 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "15 -0.15",
          "16 -0.15",
          "17 0.42",
          "2 -0.68",
          "29 0.4",
          "3 -0.68",
          "30 0.4",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.06",
          "4 -0.57",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "6 11 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}