PC-Compounds ::= {
  {
    id {
      id cid 56634410
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        18,
        19,
        25,
        28,
        26,
        29,
        27,
        30,
        7,
        9,
        10,
        13,
        11,
        12,
        14,
        15,
        19,
        14,
        31,
        32,
        15,
        33,
        34,
        16,
        35,
        36,
        17,
        37,
        38,
        18,
        39,
        40,
        41,
        42,
        43,
        44,
        17,
        45,
        46,
        47,
        48,
        49,
        20,
        21,
        50,
        22,
        51,
        23,
        24,
        26,
        52,
        25,
        53,
        27,
        27,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 20,
        ltop 19,
        lbottom 50,
        right 21,
        rtop 22,
        rbottom 51,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -52338, 10, -4 },
              { -4707, 10, -4 },
              { 43371, 10, -4 },
              { 64314, 10, -4 },
              { 66012, 10, -4 },
              { -42864, 10, -4 },
              { -50366, 10, -4 },
              { -18072, 10, -4 },
              { -29791, 10, -4 },
              { -40543, 10, -4 },
              { -41906, 10, -4 },
              { -60596, 10, -4 },
              { -51485, 10, -4 },
              { -20016, 10, -4 },
              { -30436, 10, -4 },
              { -52061, 10, -4 },
              { -64324, 10, -4 },
              { -55304, 10, -4 },
              { -5927, 10, -4 },
              { 639, 10, -3 },
              { 16801, 10, -4 },
              { 29691, 10, -4 },
              { 41073, 10, -4 },
              { 30509, 10, -4 },
              { 42708, 10, -4 },
              { 53274, 10, -4 },
              { 5409, 10, -3 },
              { 31275, 10, -4 },
              { 72228, 10, -4 },
              { 69003, 10, -4 },
              { -24393, 10, -4 },
              { -31776, 10, -4 },
              { -49616, 10, -4 },
              { -36762, 10, -4 },
              { -36495, 10, -4 },
              { -34931, 10, -4 },
              { -58104, 10, -4 },
              { -69456, 10, -4 },
              { -60504, 10, -4 },
              { -45765, 10, -4 },
              { -10658, 10, -4 },
              { -23597, 10, -4 },
              { -34335, 10, -4 },
              { -28422, 10, -4 },
              { -54731, 10, -4 },
              { -4819, 10, -3 },
              { -66942, 10, -4 },
              { -72932, 10, -4 },
              { -6166, 10, -3 },
              { 6828, 10, -4 },
              { 1608, 10, -3 },
              { 40548, 10, -4 },
              { 2146, 10, -3 },
              { 33674, 10, -4 },
              { 23757, 10, -4 },
              { 27493, 10, -4 },
              { 8068, 10, -3 },
              { 761, 10, -2 },
              { 66361, 10, -4 },
              { 78795, 10, -4 },
              { 6942, 10, -3 },
              { 61551, 10, -4 }
            },
            y {
              { -29292, 10, -4 },
              { 29054, 10, -4 },
              { -26755, 10, -4 },
              { 15456, 10, -4 },
              { -12098, 10, -4 },
              { -829, 10, -4 },
              { -3218, 10, -4 },
              { 10034, 10, -4 },
              { -8518, 10, -4 },
              { 14226, 10, -4 },
              { -1994, 10, -4 },
              { 7141, 10, -4 },
              { -5854, 10, -4 },
              { -4524, 10, -4 },
              { 17677, 10, -4 },
              { -84, 10, -4 },
              { 5979, 10, -4 },
              { -20245, 10, -4 },
              { 16793, 10, -4 },
              { 8739, 10, -4 },
              { 13962, 10, -4 },
              { 7137, 10, -4 },
              { 14555, 10, -4 },
              { -6739, 10, -4 },
              { -13199, 10, -4 },
              { 8096, 10, -4 },
              { -5781, 10, -4 },
              { -33579, 10, -4 },
              { 2014, 10, -3 },
              { -16278, 10, -4 },
              { -5796, 10, -4 },
              { -19292, 10, -4 },
              { 19336, 10, -4 },
              { 18292, 10, -4 },
              { -1126, 10, -3 },
              { 6425, 10, -4 },
              { 17756, 10, -4 },
              { 5325, 10, -4 },
              { 277, 10, -4 },
              { -4865, 10, -4 },
              { -9866, 10, -4 },
              { -7521, 10, -4 },
              { 15353, 10, -4 },
              { 2844, 10, -3 },
              { -968, 10, -3 },
              { 6433, 10, -4 },
              { 15673, 10, -4 },
              { -687, 10, -4 },
              { -22511, 10, -4 },
              { -82, 10, -3 },
              { 23821, 10, -4 },
              { 25382, 10, -4 },
              { -12268, 10, -4 },
              { -44248, 10, -4 },
              { -32471, 10, -4 },
              { -30652, 10, -4 },
              { 25758, 10, -4 },
              { 11734, 10, -4 },
              { 26793, 10, -4 },
              { -21141, 10, -4 },
              { -7666, 10, -4 },
              { -23467, 10, -4 }
            },
            z {
              { 19581, 10, -4 },
              { 11266, 10, -4 },
              { 1503, 10, -4 },
              { -7049, 10, -4 },
              { -478, 10, -3 },
              { 2281, 10, -4 },
              { -9215, 10, -4 },
              { 11875, 10, -4 },
              { 686, 10, -4 },
              { 2729, 10, -4 },
              { -21105, 10, -4 },
              { -10805, 10, -4 },
              { 13698, 10, -4 },
              { 11697, 10, -4 },
              { 13633, 10, -4 },
              { -32277, 10, -4 },
              { -25517, 10, -4 },
              { 11849, 10, -4 },
              { 11084, 10, -4 },
              { 9903, 10, -4 },
              { 3299, 10, -4 },
              { 1192, 10, -4 },
              { -1966, 10, -4 },
              { 2346, 10, -4 },
              { 342, 10, -4 },
              { -397, 10, -3 },
              { -2817, 10, -4 },
              { 4758, 10, -4 },
              { 3855, 10, -4 },
              { -1808, 10, -3 },
              { -8418, 10, -4 },
              { 748, 10, -4 },
              { 6188, 10, -4 },
              { -6685, 10, -4 },
              { -23417, 10, -4 },
              { -21669, 10, -4 },
              { -10082, 10, -4 },
              { -4627, 10, -4 },
              { 14683, 10, -4 },
              { 22969, 10, -4 },
              { 9998, 10, -4 },
              { 21604, 10, -4 },
              { 23611, 10, -4 },
              { 13466, 10, -4 },
              { -36867, 10, -4 },
              { -40178, 10, -4 },
              { -29895, 10, -4 },
              { -26829, 10, -4 },
              { 3118, 10, -4 },
              { 14927, 10, -4 },
              { -1243, 10, -4 },
              { -2887, 10, -4 },
              { 4525, 10, -4 },
              { 5347, 10, -4 },
              { -3131, 10, -4 },
              { 14614, 10, -4 },
              { -213, 10, -4 },
              { 9699, 10, -4 },
              { 10268, 10, -4 },
              { -18019, 10, -4 },
              { -24823, 10, -4 },
              { -2163, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03602C2A00000003"
              },
              {
                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 { 148679, 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 { 40609, 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 {
                  "10319926 262 13254801256643508137",
                  "10447042 23 18342173358746327764",
                  "105312 117 16298103185932804971",
                  "10554248 39 13551464883049331000",
                  "10622 236 17981314600082892522",
                  "10835480 77 18261107491290205460",
                  "11069576 57 18269549451817263366",
                  "11135926 11 18410576193160520730",
                  "11475781 23 17313094233895563068",
                  "12342043 65 17973453380313076627",
                  "13782708 43 16917350303739264540",
                  "14068700 675 16988836190401571617",
                  "14840074 17 17704070694381082783",
                  "14931854 50 18336268934039860166",
                  "15064986 266 18340497690004006593",
                  "15183329 4 18114458968288837945",
                  "15188451 53 15339108057597002149",
                  "15250474 111 18272082747718290538",
                  "15274700 147 15369838608661392940",
                  "15537594 2 17989210368847907206",
                  "17857418 61 17775278357293338605",
                  "19958102 18 18187362078125694254",
                  "20028762 73 17203323391198914342",
                  "20281389 69 8358258124957209904",
                  "21033650 10 16732701628021859273",
                  "21774942 28 16370994166946184196",
                  "22393880 68 17821721758768400617",
                  "23522609 53 16987181472383003328",
                  "23559900 14 18339357577728706497",
                  "3004659 81 18334859398824173816",
                  "314194 84 18060419122723905472",
                  "3882209 13 17249744587192934842",
                  "4015057 19 18339083794954169929",
                  "4073 2 18335431165849608016",
                  "4098825 35 18186522103388537065",
                  "44249763 50 17168412844396331079",
                  "44880568 143 17530684320424934860",
                  "46194498 28 17605279677631011413",
                  "504579 68 18339931420298977916",
                  "6431902 208 18341897389595904867"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 5731, 10, -1 },
                  { 2113, 10, -2 },
                  { 281, 10, -2 },
                  { 208, 10, -2 },
                  { 1209, 10, -2 },
                  { 13, 10, -1 },
                  { 152, 10, -2 },
                  { 361, 10, -2 },
                  { 892, 10, -2 },
                  { 24, 10, -1 },
                  { -127, 10, -2 },
                  { -491, 10, -2 },
                  { 35, 10, -2 },
                  { 176, 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 { 1196819, 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 { 3268, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              3,
              26,
              21,
              16,
              22,
              28,
              9,
              18,
              23,
              20,
              7,
              17,
              14,
              19,
              4,
              6,
              13,
              1,
              15,
              27,
              8,
              25,
              11,
              29,
              5,
              10,
              2,
              12,
              24
            }
          }
        }
      }
    },
    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",
          "10 0.5",
          "11 0.27",
          "12 0.27",
          "13 0.56",
          "14 0.3",
          "15 0.3",
          "18 0.45",
          "19 0.62",
          "2 -0.57",
          "20 -0.14",
          "21 -0.18",
          "22 0.03",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 0.08",
          "27 0.08",
          "28 0.28",
          "29 0.28",
          "3 -0.36",
          "30 0.28",
          "4 -0.36",
          "49 0.06",
          "5 -0.36",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 -0.75",
          "7 -0.3",
          "8 -0.66",
          "9 0.5"
        }
      },
      {
        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 { 112, 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 4 acceptor",
          "1 5 acceptor",
          "5 7 11 12 16 17 rings",
          "6 22 23 24 25 26 27 rings",
          "6 6 8 9 10 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}