PC-Compounds ::= {
  {
    id {
      id cid 71230511
    },
    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,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        31,
        32,
        32,
        33,
        33,
        35,
        36,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        40,
        40,
        40
      },
      aid2 {
        12,
        26,
        15,
        56,
        23,
        34,
        24,
        36,
        27,
        37,
        25,
        30,
        34,
        35,
        29,
        35,
        67,
        34,
        79,
        80,
        13,
        15,
        41,
        14,
        42,
        43,
        17,
        18,
        44,
        16,
        45,
        19,
        20,
        46,
        21,
        47,
        48,
        49,
        50,
        51,
        22,
        52,
        53,
        54,
        55,
        24,
        25,
        23,
        28,
        27,
        57,
        30,
        29,
        58,
        59,
        60,
        32,
        61,
        62,
        63,
        64,
        31,
        31,
        65,
        33,
        66,
        39,
        68,
        38,
        69,
        70,
        71,
        72,
        73,
        74,
        39,
        40,
        75,
        76,
        77,
        78
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 15,
        below 41,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 13,
        top 17,
        bottom 18,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 12,
        bottom 16,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 15,
        top 19,
        bottom 20,
        below 46,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 3,
        top 22,
        bottom 27,
        below 57,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 5,
        top 32,
        bottom 23,
        below 61,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 16,
        lbottom 52,
        right 22,
        rtop 28,
        rbottom 23,
        parity opposite,
        type planar
      },
      planar {
        left 32,
        ltop 27,
        lbottom 66,
        right 33,
        rtop 39,
        rbottom 68,
        parity same,
        type planar
      },
      planar {
        left 38,
        ltop 35,
        lbottom 40,
        right 39,
        rtop 75,
        rbottom 33,
        parity opposite,
        type planar
      }
    },
    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,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80
        },
        conformers {
          {
            x {
              { 5024, 10, -4 },
              { -1056, 10, -4 },
              { -53723, 10, -4 },
              { 60486, 10, -4 },
              { -41924, 10, -4 },
              { 16462, 10, -4 },
              { 60087, 10, -4 },
              { -53084, 10, -4 },
              { 18216, 10, -4 },
              { 14254, 10, -4 },
              { -7301, 10, -3 },
              { 6569, 10, -4 },
              { 21507, 10, -4 },
              { 27753, 10, -4 },
              { -2756, 10, -4 },
              { -17786, 10, -4 },
              { 36719, 10, -4 },
              { 35706, 10, -4 },
              { -25443, 10, -4 },
              { -24044, 10, -4 },
              { 38119, 10, -4 },
              { -3366, 10, -3 },
              { -39466, 10, -4 },
              { 49214, 10, -4 },
              { 2622, 10, -3 },
              { 8306, 10, -4 },
              { -34573, 10, -4 },
              { -37417, 10, -4 },
              { 26291, 10, -4 },
              { 49781, 10, -4 },
              { 37442, 10, -4 },
              { -36569, 10, -4 },
              { -2725, 10, -3 },
              { -59322, 10, -4 },
              { 10856, 10, -4 },
              { 68987, 10, -4 },
              { -34776, 10, -4 },
              { -3545, 10, -4 },
              { -12902, 10, -4 },
              { -5694, 10, -4 },
              { 3515, 10, -4 },
              { 27362, 10, -4 },
              { 22309, 10, -4 },
              { 19787, 10, -4 },
              { 11, 10, -3 },
              { -18525, 10, -4 },
              { 46438, 10, -4 },
              { 32485, 10, -4 },
              { 44108, 10, -4 },
              { 39729, 10, -4 },
              { 29372, 10, -4 },
              { -23712, 10, -4 },
              { -23678, 10, -4 },
              { -18943, 10, -4 },
              { -3457, 10, -3 },
              { -4453, 10, -4 },
              { -359, 10, -2 },
              { 6467, 10, -4 },
              { 192, 10, -3 },
              { 18841, 10, -4 },
              { -23992, 10, -4 },
              { -31544, 10, -4 },
              { -35995, 10, -4 },
              { -48023, 10, -4 },
              { 38157, 10, -4 },
              { -46952, 10, -4 },
              { 7001, 10, -4 },
              { -3091, 10, -3 },
              { 72926, 10, -4 },
              { 63974, 10, -4 },
              { 77476, 10, -4 },
              { -40702, 10, -4 },
              { -25152, 10, -4 },
              { -33279, 10, -4 },
              { -9571, 10, -4 },
              { 1135, 10, -4 },
              { -15815, 10, -4 },
              { -3752, 10, -4 },
              { -78835, 10, -4 },
              { -77718, 10, -4 }
            },
            y {
              { -41499, 10, -4 },
              { -26971, 10, -4 },
              { 875, 10, -4 },
              { -5015, 10, -4 },
              { 13473, 10, -4 },
              { 861, 10, -4 },
              { 22204, 10, -4 },
              { -6256, 10, -4 },
              { 47963, 10, -4 },
              { 26292, 10, -4 },
              { -3529, 10, -4 },
              { -40021, 10, -4 },
              { -37877, 10, -4 },
              { -25222, 10, -4 },
              { -28739, 10, -4 },
              { -31203, 10, -4 },
              { -17732, 10, -4 },
              { -28805, 10, -4 },
              { -18242, 10, -4 },
              { -42165, 10, -4 },
              { -3021, 10, -4 },
              { -12031, 10, -4 },
              { 1599, 10, -4 },
              { 2523, 10, -4 },
              { 5493, 10, -4 },
              { -54653, 10, -4 },
              { 13128, 10, -4 },
              { -17893, 10, -4 },
              { 19723, 10, -4 },
              { 16973, 10, -4 },
              { 24935, 10, -4 },
              { 26515, 10, -4 },
              { 35374, 10, -4 },
              { -3233, 10, -4 },
              { 39285, 10, -4 },
              { -5377, 10, -4 },
              { 20376, 10, -4 },
              { 42552, 10, -4 },
              { 34057, 10, -4 },
              { 55282, 10, -4 },
              { -4926, 10, -3 },
              { -4668, 10, -3 },
              { -37363, 10, -4 },
              { -1847, 10, -3 },
              { -19378, 10, -4 },
              { -34305, 10, -4 },
              { -2275, 10, -3 },
              { -18415, 10, -4 },
              { -3543, 10, -3 },
              { -1983, 10, -3 },
              { -33847, 10, -4 },
              { -13362, 10, -4 },
              { -39699, 10, -4 },
              { -51736, 10, -4 },
              { -43655, 10, -4 },
              { -18184, 10, -4 },
              { 4217, 10, -4 },
              { -55274, 10, -4 },
              { -6204, 10, -3 },
              { -56981, 10, -4 },
              { 11304, 10, -4 },
              { -13236, 10, -4 },
              { -28715, 10, -4 },
              { -16152, 10, -4 },
              { 3522, 10, -3 },
              { 2923, 10, -3 },
              { 20582, 10, -4 },
              { 44455, 10, -4 },
              { 4588, 10, -4 },
              { -9477, 10, -4 },
              { -1187, 10, -3 },
              { 19967, 10, -4 },
              { 15544, 10, -4 },
              { 30902, 10, -4 },
              { 25367, 10, -4 },
              { 55772, 10, -4 },
              { 5624, 10, -3 },
              { 63924, 10, -4 },
              { -6354, 10, -4 },
              { -932, 10, -4 }
            },
            z {
              { -13403, 10, -4 },
              { 19698, 10, -4 },
              { -355, 10, -4 },
              { -3201, 10, -4 },
              { -2184, 10, -3 },
              { 13356, 10, -4 },
              { -7942, 10, -4 },
              { 21526, 10, -4 },
              { -333, 10, -3 },
              { 4763, 10, -4 },
              { 10381, 10, -4 },
              { 68, 10, -3 },
              { 4062, 10, -4 },
              { -2334, 10, -4 },
              { 564, 10, -3 },
              { 2534, 10, -4 },
              { 7832, 10, -4 },
              { -14956, 10, -4 },
              { 4556, 10, -4 },
              { 11186, 10, -4 },
              { 4477, 10, -4 },
              { -417, 10, -3 },
              { -548, 10, -4 },
              { -598, 10, -4 },
              { 7479, 10, -4 },
              { -17631, 10, -4 },
              { -9617, 10, -4 },
              { -17504, 10, -4 },
              { 3037, 10, -4 },
              { -3817, 10, -4 },
              { -2171, 10, -4 },
              { -2957, 10, -4 },
              { 958, 10, -4 },
              { 11408, 10, -4 },
              { 1261, 10, -4 },
              { 8091, 10, -4 },
              { -31972, 10, -4 },
              { 4158, 10, -4 },
              { -505, 10, -4 },
              { 11769, 10, -4 },
              { 5775, 10, -4 },
              { 1178, 10, -4 },
              { 14989, 10, -4 },
              { -5577, 10, -4 },
              { 716, 10, -4 },
              { -7929, 10, -4 },
              { 847, 10, -3 },
              { 17937, 10, -4 },
              { -12613, 10, -4 },
              { -19761, 10, -4 },
              { -22311, 10, -4 },
              { 14137, 10, -4 },
              { 21854, 10, -4 },
              { 9741, 10, -4 },
              { 8513, 10, -4 },
              { 22066, 10, -4 },
              { 9528, 10, -4 },
              { -28395, 10, -4 },
              { -12684, 10, -4 },
              { -15905, 10, -4 },
              { -11796, 10, -4 },
              { -25478, 10, -4 },
              { -1802, 10, -3 },
              { -19603, 10, -4 },
              { -5482, 10, -4 },
              { -1045, 10, -4 },
              { 9059, 10, -4 },
              { 5673, 10, -4 },
              { 10373, 10, -4 },
              { 16925, 10, -4 },
              { 5745, 10, -4 },
              { -41156, 10, -4 },
              { -33938, 10, -4 },
              { -29404, 10, -4 },
              { -6115, 10, -4 },
              { 20323, 10, -4 },
              { 15771, 10, -4 },
              { 5335, 10, -4 },
              { 1819, 10, -3 },
              { 1779, 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 "043EE42F00000001"
              },
              {
                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 { 1126653, 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 { 6091, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10653451 467 18115319990006980147",
                  "14279260 333 18336256839860243634",
                  "144659 178 18408892828274544788",
                  "15001296 14 18044089287898214752",
                  "15150948 74 18337675346402430637",
                  "15320291 9 18121209883836979156",
                  "15320467 1 18410575076120708200",
                  "15351339 4 18119229693919087537",
                  "15968369 153 17840285750025691217",
                  "16112460 7 18342185513055915896",
                  "19319366 153 17822004363263663522",
                  "19611394 137 17825683402570619267",
                  "20764821 26 18338508638755628454",
                  "20775438 99 16905202048582025183",
                  "21779490 112 15173355167797906663",
                  "325973 47 18194681690340822036",
                  "354706 35 18338495513351520068",
                  "463206 1 18338238279101961024",
                  "9961470 85 12938419461289249595"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 7604, 10, -1 },
                  { 1332, 10, -2 },
                  { 82, 10, -1 },
                  { 169, 10, -2 },
                  { 12, 10, -2 },
                  { 9, 10, -1 },
                  { -87, 10, -2 },
                  { 129, 10, -2 },
                  { 75, 10, -2 },
                  { 102, 10, -2 },
                  { -4, 10, -1 },
                  { -206, 10, -2 },
                  { -49, 10, -2 },
                  { 137, 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 { 1556762, 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 { 435, 10, 0 }
              }
            }
          }
        },
        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,
              10,
              13,
              11,
              5,
              6,
              14,
              4,
              12,
              7,
              2,
              9,
              8,
              3
            }
          }
        }
      }
    },
    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 {
          "45",
          "1 -0.56",
          "10 -0.54",
          "11 -0.8",
          "12 0.28",
          "15 0.28",
          "16 0.14",
          "17 0.14",
          "19 -0.29",
          "2 -0.68",
          "21 -0.12",
          "22 -0.28",
          "23 0.42",
          "24 0.09",
          "25 0.54",
          "26 0.28",
          "27 0.42",
          "28 0.14",
          "29 0.12",
          "3 -0.43",
          "30 0.54",
          "31 -0.14",
          "32 -0.29",
          "33 -0.15",
          "34 0.78",
          "35 0.62",
          "36 0.28",
          "37 0.28",
          "38 -0.12",
          "39 -0.15",
          "4 -0.36",
          "40 0.14",
          "5 -0.56",
          "52 0.15",
          "56 0.4",
          "6 -0.57",
          "65 0.15",
          "66 0.15",
          "67 0.37",
          "68 0.15",
          "7 -0.57",
          "75 0.15",
          "79 0.37",
          "8 -0.57",
          "80 0.37",
          "9 -0.57"
        }
      },
      {
        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 { 68, 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 {
          "12",
          "1 1 acceptor",
          "1 10 donor",
          "1 11 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "6 21 24 25 29 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 6,
      atom-chiral-def 5,
      atom-chiral-undef 1,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 470
    }
  }
}