PC-Compounds ::= {
  {
    id {
      id cid 71152192
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        16,
        41,
        16,
        20,
        42,
        20,
        6,
        10,
        11,
        21,
        7,
        22,
        23,
        8,
        24,
        25,
        9,
        26,
        27,
        12,
        28,
        29,
        16,
        30,
        31,
        14,
        15,
        13,
        32,
        33,
        20,
        34,
        35,
        17,
        36,
        18,
        37,
        19,
        38,
        19,
        39,
        40
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 10,
        bottom 11,
        below 21,
        parity any,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 40487, 10, -4 },
              { 26665, 10, -4 },
              { -81815, 10, -4 },
              { -71569, 10, -4 },
              { 18283, 10, -4 },
              { 506, 10, -3 },
              { -7389, 10, -4 },
              { -20215, 10, -4 },
              { -32636, 10, -4 },
              { 20854, 10, -4 },
              { 30252, 10, -4 },
              { -45474, 10, -4 },
              { -58078, 10, -4 },
              { 40707, 10, -4 },
              { 30767, 10, -4 },
              { 29363, 10, -4 },
              { 51679, 10, -4 },
              { 41737, 10, -4 },
              { 52193, 10, -4 },
              { -70868, 10, -4 },
              { 17184, 10, -4 },
              { 4812, 10, -4 },
              { 4426, 10, -4 },
              { -7545, 10, -4 },
              { -7063, 10, -4 },
              { -20096, 10, -4 },
              { -20644, 10, -4 },
              { -32329, 10, -4 },
              { -32677, 10, -4 },
              { 25486, 10, -4 },
              { 11546, 10, -4 },
              { -45659, 10, -4 },
              { -45491, 10, -4 },
              { -5807, 10, -3 },
              { -58195, 10, -4 },
              { 40438, 10, -4 },
              { 22905, 10, -4 },
              { 5982, 10, -3 },
              { 42163, 10, -4 },
              { 60739, 10, -4 },
              { 46121, 10, -4 },
              { -90148, 10, -4 }
            },
            y {
              { -27719, 10, -4 },
              { -31719, 10, -4 },
              { -3698, 10, -4 },
              { 13796, 10, -4 },
              { -313, 10, -3 },
              { 4188, 10, -4 },
              { -3658, 10, -4 },
              { 384, 10, -3 },
              { -3762, 10, -4 },
              { -14645, 10, -4 },
              { 6262, 10, -4 },
              { 3587, 10, -4 },
              { -3913, 10, -4 },
              { 4048, 10, -4 },
              { 17086, 10, -4 },
              { -25567, 10, -4 },
              { 12661, 10, -4 },
              { 25698, 10, -4 },
              { 23486, 10, -4 },
              { 316, 10, -3 },
              { -7168, 10, -4 },
              { 13899, 10, -4 },
              { 622, 10, -3 },
              { -13538, 10, -4 },
              { -5277, 10, -4 },
              { 13815, 10, -4 },
              { 525, 10, -3 },
              { -4982, 10, -4 },
              { -13813, 10, -4 },
              { -10938, 10, -4 },
              { -19544, 10, -4 },
              { 5016, 10, -4 },
              { 13615, 10, -4 },
              { -5088, 10, -4 },
              { -13848, 10, -4 },
              { -4337, 10, -4 },
              { 19003, 10, -4 },
              { 10938, 10, -4 },
              { 34104, 10, -4 },
              { 30187, 10, -4 },
              { -34795, 10, -4 },
              { 884, 10, -4 }
            },
            z {
              { -10112, 10, -4 },
              { 7545, 10, -4 },
              { 397, 10, -3 },
              { -6247, 10, -4 },
              { 1276, 10, -4 },
              { -2049, 10, -4 },
              { 2289, 10, -4 },
              { -1381, 10, -4 },
              { 3315, 10, -4 },
              { -8628, 10, -4 },
              { 1476, 10, -4 },
              { -664, 10, -4 },
              { 3653, 10, -4 },
              { 1044, 10, -3 },
              { -7305, 10, -4 },
              { -267, 10, -3 },
              { 10624, 10, -4 },
              { -7123, 10, -4 },
              { 1842, 10, -4 },
              { -25, 10, -3 },
              { 11438, 10, -4 },
              { 3076, 10, -4 },
              { -12816, 10, -4 },
              { -2431, 10, -4 },
              { 13132, 10, -4 },
              { 3177, 10, -4 },
              { -1225, 10, -3 },
              { 14209, 10, -4 },
              { -1075, 10, -4 },
              { -1786, 10, -3 },
              { -11687, 10, -4 },
              { -11543, 10, -4 },
              { 379, 10, -3 },
              { 14548, 10, -4 },
              { -97, 10, -3 },
              { 17346, 10, -4 },
              { -14538, 10, -4 },
              { 17602, 10, -4 },
              { -13988, 10, -4 },
              { 1977, 10, -4 },
              { -6316, 10, -4 },
              { 1563, 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 "043DB24000000001"
              },
              {
                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 { 31455, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 35637, 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 {
                  "10411042 1 18051132489605116022",
                  "10595046 47 18342457050237321505",
                  "10835480 77 18408318874931239925",
                  "125118 31 18186801366631690149",
                  "12730499 353 18410299133056606546",
                  "13073987 5 18341898455444334449",
                  "13167372 99 18260544511620406477",
                  "13533116 47 18201719527052906403",
                  "13955234 65 18412262826975993658",
                  "14170010 4 18343302540377579498",
                  "14461889 52 18261114136126742091",
                  "17844677 252 18338241449478655373",
                  "18335252 98 18339084895573150915",
                  "19427546 62 18335985388725025178",
                  "20157964 124 18410012135047339339",
                  "20554085 129 17917418891890943136",
                  "20645477 70 18342460296383719751",
                  "21344244 78 18058717001958126978",
                  "220451 1 17775284985203278047",
                  "22224240 67 18339917229605712264",
                  "23081809 10 12540702527085475875",
                  "239999 70 18411422774006434358",
                  "300161 21 18130784581911009847",
                  "3004659 81 18272371919366033867",
                  "4073 2 18261397797321044291",
                  "42630746 31 18411418406161409074",
                  "4340502 62 18408321107333026019",
                  "5104073 3 18338524028325135473",
                  "59755656 215 18412833478111361468",
                  "6025842 7 18343023276676153838",
                  "621550 34 18187639206743337676",
                  "8272917 22 18411138043855352854"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 38811, 10, -2 },
                  { 1885, 10, -2 },
                  { 276, 10, -2 },
                  { 92, 10, -2 },
                  { 4705, 10, -2 },
                  { 187, 10, -2 },
                  { 2, 10, -2 },
                  { -71, 10, -1 },
                  { 138, 10, -2 },
                  { -61, 10, -1 },
                  { -49, 10, -2 },
                  { -84, 10, -2 },
                  { 3, 10, -2 },
                  { 7, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 774309, 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 { 2278, 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 {
              1,
              41,
              88,
              127,
              30,
              3,
              76,
              21,
              74,
              7,
              113,
              86,
              109,
              51,
              104,
              112,
              67,
              97,
              78,
              39,
              20,
              49,
              12,
              18,
              55,
              119,
              132,
              71,
              100,
              25,
              122,
              59,
              115,
              19,
              40,
              123,
              6,
              36,
              111,
              70,
              79,
              92,
              133,
              139,
              22,
              57,
              52,
              69,
              27,
              83,
              61,
              24,
              117,
              130,
              38,
              140,
              37,
              2,
              129,
              141,
              110,
              114,
              14,
              108,
              8,
              85,
              35,
              89,
              32,
              68,
              116,
              96,
              125,
              60,
              5,
              138,
              34,
              58,
              98,
              106,
              15,
              131,
              72,
              53,
              43,
              23,
              82,
              80,
              121,
              135,
              126,
              64,
              48,
              50,
              54,
              33,
              62,
              103,
              95,
              81,
              128,
              13,
              17,
              75,
              101,
              63,
              29,
              9,
              46,
              134,
              28,
              87,
              120,
              47,
              105,
              124,
              10,
              11,
              137,
              99,
              44,
              56,
              65,
              16,
              26,
              136,
              90,
              73,
              107,
              66,
              94,
              84,
              4,
              93,
              31,
              143,
              118,
              102,
              142,
              91,
              45,
              77,
              42
            }
          }
        }
      }
    },
    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 {
          "22",
          "1 -0.65",
          "10 0.06",
          "11 -0.14",
          "13 0.06",
          "14 -0.15",
          "15 -0.15",
          "16 0.66",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.66",
          "3 -0.65",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.5",
          "42 0.5",
          "5 0.14"
        }
      },
      {
        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 { 1, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 1 2 16 anion",
          "3 3 4 20 anion",
          "6 11 14 15 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}