PC-Compounds ::= {
  {
    id {
      id cid 53495035
    },
    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 {
        s,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        11,
        20,
        24,
        24,
        24,
        13,
        20,
        15,
        24,
        8,
        13,
        20,
        12,
        13,
        14,
        11,
        16,
        17,
        25,
        26,
        15,
        27,
        19,
        28,
        18,
        21,
        29,
        22,
        30,
        19,
        31,
        32,
        23,
        33,
        23,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 26231, 10, -4 },
              { -31375, 10, -4 },
              { -36469, 10, -4 },
              { -1699, 10, -3 },
              { -305, 10, -4 },
              { -35824, 10, -4 },
              { -9368, 10, -4 },
              { 4364, 10, -4 },
              { -24049, 10, -4 },
              { 40639, 10, -4 },
              { 26613, 10, -4 },
              { -23933, 10, -4 },
              { -11636, 10, -4 },
              { -36173, 10, -4 },
              { -35939, 10, -4 },
              { 47578, 10, -4 },
              { 46708, 10, -4 },
              { -48064, 10, -4 },
              { -48179, 10, -4 },
              { 9238, 10, -4 },
              { 60589, 10, -4 },
              { 59718, 10, -4 },
              { 66659, 10, -4 },
              { -30033, 10, -4 },
              { 20872, 10, -4 },
              { 21574, 10, -4 },
              { -14602, 10, -4 },
              { -36499, 10, -4 },
              { 42955, 10, -4 },
              { 41427, 10, -4 },
              { -57449, 10, -4 },
              { -5762, 10, -3 },
              { 65991, 10, -4 },
              { 64447, 10, -4 },
              { 76789, 10, -4 }
            },
            y {
              { 19711, 10, -4 },
              { -2278, 10, -3 },
              { -40095, 10, -4 },
              { -30524, 10, -4 },
              { 13883, 10, -4 },
              { -1983, 10, -3 },
              { 3414, 10, -3 },
              { 35437, 10, -4 },
              { 14272, 10, -4 },
              { -372, 10, -3 },
              { 1702, 10, -4 },
              { 5, 10, -2 },
              { 21399, 10, -4 },
              { 21152, 10, -4 },
              { -6392, 10, -4 },
              { -5516, 10, -4 },
              { -6956, 10, -4 },
              { 49, 10, -3 },
              { 14261, 10, -4 },
              { 23371, 10, -4 },
              { -10545, 10, -4 },
              { -11985, 10, -4 },
              { -13777, 10, -4 },
              { -282, 10, -2 },
              { -3357, 10, -4 },
              { -462, 10, -4 },
              { -506, 10, -3 },
              { 31884, 10, -4 },
              { -3062, 10, -4 },
              { -5594, 10, -4 },
              { -4825, 10, -4 },
              { 19615, 10, -4 },
              { -11948, 10, -4 },
              { -145, 10, -2 },
              { -17692, 10, -4 }
            },
            z {
              { -223, 10, -3 },
              { -1496, 10, -3 },
              { -2639, 10, -4 },
              { -75, 10, -4 },
              { 56, 10, -4 },
              { 7281, 10, -4 },
              { -2771, 10, -4 },
              { -3693, 10, -4 },
              { 1204, 10, -4 },
              { 852, 10, -4 },
              { 669, 10, -4 },
              { 342, 10, -3 },
              { -582, 10, -4 },
              { 695, 10, -4 },
              { 5128, 10, -4 },
              { -11115, 10, -4 },
              { 12988, 10, -4 },
              { 4621, 10, -4 },
              { 2401, 10, -4 },
              { -198, 10, -3 },
              { -10946, 10, -4 },
              { 13157, 10, -4 },
              { 119, 10, -3 },
              { -2669, 10, -4 },
              { -7185, 10, -4 },
              { 1016, 10, -3 },
              { 3935, 10, -4 },
              { -1024, 10, -4 },
              { -2064, 10, -3 },
              { 22387, 10, -4 },
              { 5939, 10, -4 },
              { 2003, 10, -4 },
              { -20263, 10, -4 },
              { 22605, 10, -4 },
              { 1321, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "033044FB00000001"
              },
              {
                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 { 5455, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 20298, 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 {
                  "10042902 136 18410012169623420452",
                  "10622 236 18055342798172822255",
                  "10693767 8 17553186015810735751",
                  "11014199 57 17910103947805028022",
                  "11056379 131 18194407676266253716",
                  "11069576 57 17546716514576032327",
                  "11135609 99 18121775038253894218",
                  "11524674 6 17632008654920154431",
                  "12174731 88 17899398810797506210",
                  "12555020 224 18409721864457856021",
                  "12633257 1 18341909501567177293",
                  "12788726 201 18116151074061607440",
                  "12990986 174 18410291436775918294",
                  "13402501 40 18200597990822371526",
                  "14114206 34 17458333148271160849",
                  "14117953 113 18339644430278343069",
                  "14251751 18 18413387648882623994",
                  "14429380 30 18263362654453810234",
                  "14866123 147 18411704314098575715",
                  "15537594 2 18041002791339264752",
                  "15728490 51 18408039620721302204",
                  "15927050 60 17476922351377460453",
                  "16110190 28 18412829105318078976",
                  "16120349 21 18341346560763146099",
                  "17138139 8 17894347800581841138",
                  "17492 89 18122064470918209307",
                  "19141452 34 18411983546479865553",
                  "20511986 3 17531240596558209940",
                  "23559900 14 18411132567166337624",
                  "238918 7 17917152706613275510",
                  "3004659 81 18041003916995690340",
                  "335352 9 18335702707321921213",
                  "3383291 50 18413389835301143435",
                  "351380 3 18113339678700544112",
                  "3882209 13 17407643648118710446",
                  "44062 13 18409450305990769939",
                  "445580 160 18269562650573212030",
                  "463206 1 18334018323620386146",
                  "5104073 3 18342746242548220521",
                  "559249 180 18261955150705140841",
                  "56633871 153 18341060721799072995",
                  "6138700 20 18409729535374726973",
                  "6371380 46 18270112397454956105",
                  "88748 71 18191029117293284059",
                  "9709674 26 18117845627416783593"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 45424, 10, -2 },
                  { 1484, 10, -2 },
                  { 415, 10, -2 },
                  { 99, 10, -2 },
                  { 191, 10, -1 },
                  { 11, 10, -1 },
                  { 0, 10, 0 },
                  { 84, 10, -1 },
                  { -126, 10, -2 },
                  { -52, 10, -1 },
                  { 78, 10, -2 },
                  { 104, 10, -2 },
                  { 39, 10, -2 },
                  { -72, 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 { 972676, 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 { 2546, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              24,
              194,
              63,
              122,
              34,
              193,
              115,
              95,
              132,
              203,
              161,
              96,
              121,
              79,
              9,
              43,
              171,
              12,
              170,
              21,
              26,
              138,
              112,
              183,
              59,
              48,
              127,
              120,
              151,
              4,
              32,
              62,
              204,
              163,
              139,
              117,
              91,
              189,
              206,
              123,
              133,
              146,
              28,
              165,
              192,
              81,
              141,
              180,
              14,
              172,
              16,
              147,
              67,
              61,
              124,
              73,
              38,
              184,
              125,
              109,
              53,
              8,
              88,
              195,
              92,
              134,
              83,
              42,
              98,
              179,
              3,
              20,
              41,
              77,
              80,
              175,
              177,
              69,
              167,
              111,
              152,
              103,
              149,
              35,
              56,
              60,
              76,
              86,
              198,
              13,
              15,
              36,
              39,
              44,
              181,
              87,
              201,
              185,
              174,
              94,
              55,
              23,
              191,
              131,
              70,
              205,
              107,
              116,
              113,
              31,
              173,
              19,
              89,
              102,
              190,
              52,
              154,
              197,
              136,
              72,
              7,
              27,
              142,
              6,
              37,
              119,
              33,
              5,
              66,
              22,
              144,
              196,
              128,
              162,
              118,
              30,
              74,
              164,
              25,
              188,
              187,
              10,
              99,
              126,
              78,
              129,
              108,
              18,
              54,
              93,
              2,
              202,
              110,
              58,
              84,
              199,
              143,
              100,
              140,
              168,
              11,
              75,
              45,
              153,
              97,
              50,
              160,
              64,
              65,
              150,
              85,
              47,
              157,
              178,
              155,
              176,
              51,
              17,
              158,
              71,
              200,
              82,
              106,
              101,
              40,
              49,
              169,
              137,
              186,
              182,
              90,
              68,
              135,
              105,
              207,
              104,
              46,
              145,
              156,
              57,
              29,
              114,
              130,
              208,
              159,
              148,
              166
            }
          }
        }
      }
    },
    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 -0.29",
          "10 -0.14",
          "11 0.37",
          "12 -0.15",
          "13 0.43",
          "14 -0.15",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.34",
          "20 0.53",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 1.3",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.34",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.34",
          "5 -0.28",
          "6 -0.36",
          "7 -0.34",
          "8 -0.34",
          "9 0.05"
        }
      },
      {
        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 {
          "4",
          "1 6 acceptor",
          "5 5 7 8 13 20 rings",
          "6 10 16 17 21 22 23 rings",
          "6 9 12 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 1
    }
  }
}