PC-Compounds ::= {
  {
    id {
      id cid 53245631
    },
    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
      },
      element {
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        16,
        18,
        30,
        33,
        34,
        14,
        15,
        16,
        16,
        18,
        20,
        30,
        31,
        60,
        9,
        10,
        14,
        35,
        11,
        36,
        37,
        12,
        38,
        39,
        13,
        40,
        41,
        13,
        42,
        43,
        44,
        45,
        46,
        47,
        17,
        19,
        18,
        21,
        22,
        48,
        23,
        49,
        50,
        24,
        51,
        24,
        52,
        25,
        26,
        53,
        27,
        54,
        28,
        55,
        29,
        56,
        29,
        57,
        30,
        32,
        58,
        59,
        33,
        61,
        62,
        63,
        64,
        65,
        66,
        67
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          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
        },
        conformers {
          {
            x {
              { -17701, 10, -4 },
              { -15161, 10, -4 },
              { 54783, 10, -4 },
              { 7282, 10, -3 },
              { -32607, 10, -4 },
              { -16413, 10, -4 },
              { 47378, 10, -4 },
              { -34384, 10, -4 },
              { -44339, 10, -4 },
              { -20258, 10, -4 },
              { -39775, 10, -4 },
              { -15734, 10, -4 },
              { -25698, 10, -4 },
              { -38891, 10, -4 },
              { -37498, 10, -4 },
              { -21964, 10, -4 },
              { -3162, 10, -3 },
              { -20393, 10, -4 },
              { -48195, 10, -4 },
              { -5557, 10, -4 },
              { -36261, 10, -4 },
              { -5283, 10, -3 },
              { 785, 10, -3 },
              { -46864, 10, -4 },
              { 12319, 10, -4 },
              { 15836, 10, -4 },
              { 24775, 10, -4 },
              { 28291, 10, -4 },
              { 32761, 10, -4 },
              { 45744, 10, -4 },
              { 59585, 10, -4 },
              { 6918, 10, -3 },
              { 63132, 10, -4 },
              { 67691, 10, -4 },
              { -33969, 10, -4 },
              { -54222, 10, -4 },
              { -4551, 10, -3 },
              { -19949, 10, -4 },
              { -13066, 10, -4 },
              { -46777, 10, -4 },
              { -40005, 10, -4 },
              { -14564, 10, -4 },
              { -5898, 10, -4 },
              { -22491, 10, -4 },
              { -25787, 10, -4 },
              { -36461, 10, -4 },
              { -49776, 10, -4 },
              { -53357, 10, -4 },
              { -7488, 10, -4 },
              { -5428, 10, -4 },
              { -31739, 10, -4 },
              { -61119, 10, -4 },
              { -50453, 10, -4 },
              { 6335, 10, -4 },
              { 12486, 10, -4 },
              { 28004, 10, -4 },
              { 34341, 10, -4 },
              { 56759, 10, -4 },
              { 6447, 10, -3 },
              { 39582, 10, -4 },
              { 72325, 10, -4 },
              { 78338, 10, -4 },
              { 60233, 10, -4 },
              { 54268, 10, -4 },
              { 75547, 10, -4 },
              { 59115, 10, -4 },
              { 64815, 10, -4 }
            },
            y {
              { 1762, 10, -4 },
              { -35186, 10, -4 },
              { -23189, 10, -4 },
              { 28563, 10, -4 },
              { 126, 10, -4 },
              { -16943, 10, -4 },
              { -334, 10, -3 },
              { 24074, 10, -4 },
              { 35748, 10, -4 },
              { 28829, 10, -4 },
              { 4731, 10, -3 },
              { 40404, 10, -4 },
              { 51952, 10, -4 },
              { 12866, 10, -4 },
              { -7081, 10, -4 },
              { -4558, 10, -4 },
              { -19215, 10, -4 },
              { -24598, 10, -4 },
              { -2341, 10, -4 },
              { -22251, 10, -4 },
              { -26461, 10, -4 },
              { -9541, 10, -4 },
              { -20297, 10, -4 },
              { -21601, 10, -4 },
              { -7441, 10, -4 },
              { -31344, 10, -4 },
              { -5632, 10, -4 },
              { -29533, 10, -4 },
              { -16677, 10, -4 },
              { -14785, 10, -4 },
              { -182, 10, -4 },
              { 8168, 10, -4 },
              { 21429, 10, -4 },
              { 40966, 10, -4 },
              { 20504, 10, -4 },
              { 3236, 10, -3 },
              { 39341, 10, -4 },
              { 32026, 10, -4 },
              { 20632, 10, -4 },
              { 55683, 10, -4 },
              { 4416, 10, -3 },
              { 36853, 10, -4 },
              { 4394, 10, -3 },
              { 59772, 10, -4 },
              { 56435, 10, -4 },
              { 15505, 10, -4 },
              { 11544, 10, -4 },
              { 6955, 10, -4 },
              { -32938, 10, -4 },
              { -17649, 10, -4 },
              { -35918, 10, -4 },
              { -5702, 10, -4 },
              { -27211, 10, -4 },
              { 1308, 10, -4 },
              { -41422, 10, -4 },
              { 4564, 10, -4 },
              { -38274, 10, -4 },
              { 523, 10, -3 },
              { -9506, 10, -4 },
              { 2975, 10, -4 },
              { 2528, 10, -4 },
              { 10083, 10, -4 },
              { 27363, 10, -4 },
              { 19724, 10, -4 },
              { 46019, 10, -4 },
              { 39332, 10, -4 },
              { 47343, 10, -4 }
            },
            z {
              { 25684, 10, -4 },
              { -2408, 10, -4 },
              { -2978, 10, -4 },
              { 926, 10, -4 },
              { 8054, 10, -4 },
              { 12046, 10, -4 },
              { -12405, 10, -4 },
              { 2195, 10, -4 },
              { 2536, 10, -4 },
              { 585, 10, -3 },
              { -6333, 10, -4 },
              { -3024, 10, -4 },
              { -2728, 10, -4 },
              { 11546, 10, -4 },
              { -3236, 10, -4 },
              { 15952, 10, -4 },
              { -6844, 10, -4 },
              { 996, 10, -4 },
              { -11038, 10, -4 },
              { 20252, 10, -4 },
              { -17936, 10, -4 },
              { -22081, 10, -4 },
              { 13783, 10, -4 },
              { -25532, 10, -4 },
              { 10733, 10, -4 },
              { 10822, 10, -4 },
              { 4723, 10, -4 },
              { 4812, 10, -4 },
              { 176, 10, -3 },
              { -4515, 10, -4 },
              { -19469, 10, -4 },
              { -11094, 10, -4 },
              { -6645, 10, -4 },
              { 5596, 10, -4 },
              { -8169, 10, -4 },
              { -794, 10, -4 },
              { 12841, 10, -4 },
              { 16344, 10, -4 },
              { 4784, 10, -4 },
              { -5359, 10, -4 },
              { -16838, 10, -4 },
              { -13338, 10, -4 },
              { 266, 10, -4 },
              { -9703, 10, -4 },
              { 7283, 10, -4 },
              { 21914, 10, -4 },
              { 11547, 10, -4 },
              { -8873, 10, -4 },
              { 21844, 10, -4 },
              { 30198, 10, -4 },
              { -20808, 10, -4 },
              { -27959, 10, -4 },
              { -34107, 10, -4 },
              { 13084, 10, -4 },
              { 13126, 10, -4 },
              { 283, 10, -3 },
              { 2543, 10, -4 },
              { -28563, 10, -4 },
              { -22494, 10, -4 },
              { -13894, 10, -4 },
              { -2219, 10, -4 },
              { -16819, 10, -4 },
              { -15395, 10, -4 },
              { -43, 10, -3 },
              { 11277, 10, -4 },
              { 12196, 10, -4 },
              { -2819, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "032C76BF00000001"
              },
              {
                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 { 766554, 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 { 45698, 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 {
                  "10556698 54 18342449340370949628",
                  "10871710 139 18338233757302692775",
                  "11331351 85 17397253942474030490",
                  "11476731 118 18123750022697855128",
                  "11513181 2 18268154162665414374",
                  "12788726 201 18267007389713345703",
                  "131258 43 17914886780947156223",
                  "13627167 48 18412258428544438285",
                  "13761468 95 17768837289170715136",
                  "14187579 7 18411421704764987716",
                  "14659021 117 18339077210980262125",
                  "14930077 153 18412259528583483317",
                  "15276724 80 18413111636962031573",
                  "15289351 153 18408600397642882992",
                  "15513586 35 18339092535475828969",
                  "15575132 122 18266179418850189541",
                  "15968369 153 18265073429657649461",
                  "16708801 149 18041571321031028428",
                  "16991981 162 17987521398966430137",
                  "17980427 26 17101714034337250195",
                  "21033648 29 15285359483487005143",
                  "21223535 225 18262531282335076974",
                  "21599406 157 16988297425545819692",
                  "23516275 100 18052532464070711748",
                  "23576562 1 17620192027864726151",
                  "255183 451 17698988907021969919",
                  "2838139 119 18408891711656731522",
                  "312425 83 18127418851832430326",
                  "3388396 114 18267290096612428285",
                  "3552219 110 17987816223228809931",
                  "393628 179 18125434461895673216",
                  "44249763 50 18201995547832555816",
                  "469060 322 13986102890434645225",
                  "474113 269 9655571908272620183",
                  "50677037 204 18335140916592925716",
                  "508706 21 18337115669794188656",
                  "5104073 3 10809639120627522206",
                  "563151 74 15285902672532521576",
                  "6036956 94 18188503495919001492",
                  "6608658 132 18410289216140676687",
                  "7288768 16 17313685740748555579"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 66128, 10, -2 },
                  { 1631, 10, -2 },
                  { 662, 10, -2 },
                  { 196, 10, -2 },
                  { 3199, 10, -2 },
                  { 897, 10, -2 },
                  { -27, 10, -2 },
                  { 1109, 10, -2 },
                  { -865, 10, -2 },
                  { -269, 10, -2 },
                  { -1, 10, -1 },
                  { -146, 10, -2 },
                  { -131, 10, -2 },
                  { -201, 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 { 1403525, 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 { 3659, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              57,
              32,
              31,
              45,
              53,
              10,
              43,
              56,
              41,
              24,
              59,
              34,
              54,
              40,
              22,
              21,
              55,
              25,
              33,
              20,
              30,
              6,
              49,
              8,
              14,
              52,
              27,
              47,
              48,
              17,
              23,
              18,
              4,
              46,
              13,
              36,
              12,
              19,
              42,
              9,
              58,
              16,
              29,
              50,
              3,
              5,
              44,
              7,
              35,
              51,
              39,
              60,
              26,
              11,
              15,
              38,
              28,
              37,
              2
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.57",
          "14 0.3",
          "15 0.12",
          "16 0.69",
          "17 0.09",
          "18 0.54",
          "19 -0.15",
          "2 -0.57",
          "20 0.44",
          "21 -0.15",
          "22 -0.15",
          "23 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.09",
          "3 -0.57",
          "30 0.54",
          "31 0.3",
          "33 0.28",
          "34 0.28",
          "4 -0.56",
          "48 0.15",
          "5 -0.48",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.42",
          "60 0.37",
          "7 -0.73"
        }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "6 15 17 19 21 22 24 rings",
          "6 23 25 26 27 28 29 rings",
          "6 5 6 15 16 17 18 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 2
    }
  }
}