PC-Compounds ::= {
  {
    id {
      id cid 53301193
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        15,
        21,
        6,
        11,
        36,
        11,
        13,
        14,
        12,
        13,
        13,
        17,
        7,
        8,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        10,
        32,
        33,
        34,
        35,
        12,
        15,
        16,
        19,
        18,
        17,
        37,
        22,
        20,
        38,
        39,
        40,
        41,
        21,
        23,
        24,
        42,
        43,
        44,
        25,
        45,
        26,
        46,
        26,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -20072, 10, -4 },
              { 6882, 10, -4 },
              { 23258, 10, -4 },
              { 10138, 10, -4 },
              { 34141, 10, -4 },
              { -5088, 10, -4 },
              { -4978, 10, -4 },
              { -5302, 10, -4 },
              { 3885, 10, -4 },
              { 3625, 10, -4 },
              { 10295, 10, -4 },
              { 2465, 10, -4 },
              { 22683, 10, -4 },
              { 35296, 10, -4 },
              { -12242, 10, -4 },
              { 46768, 10, -4 },
              { 45387, 10, -4 },
              { -19949, 10, -4 },
              { 35703, 10, -4 },
              { -33475, 10, -4 },
              { -33009, 10, -4 },
              { 58153, 10, -4 },
              { -46043, 10, -4 },
              { -4428, 10, -3 },
              { -57565, 10, -4 },
              { -56672, 10, -4 },
              { -1409, 10, -3 },
              { -15151, 10, -4 },
              { -1491, 10, -4 },
              { -1945, 10, -4 },
              { -15513, 10, -4 },
              { 323, 10, -4 },
              { 14151, 10, -4 },
              { -164, 10, -4 },
              { 13771, 10, -4 },
              { 13148, 10, -4 },
              { 56599, 10, -4 },
              { -16356, 10, -4 },
              { 30462, 10, -4 },
              { 46018, 10, -4 },
              { 31751, 10, -4 },
              { 58521, 10, -4 },
              { 66981, 10, -4 },
              { 58306, 10, -4 },
              { -46893, 10, -4 },
              { -43507, 10, -4 },
              { -67345, 10, -4 },
              { -65782, 10, -4 }
            },
            y {
              { 63, 10, -2 },
              { -14477, 10, -4 },
              { 2589, 10, -4 },
              { 19994, 10, -4 },
              { 23232, 10, -4 },
              { -21261, 10, -4 },
              { -22925, 10, -4 },
              { -35669, 10, -4 },
              { -35098, 10, -4 },
              { -43314, 10, -4 },
              { -1837, 10, -4 },
              { 9029, 10, -4 },
              { 16038, 10, -4 },
              { -4214, 10, -4 },
              { 9169, 10, -4 },
              { 2566, 10, -4 },
              { 16948, 10, -4 },
              { 12187, 10, -4 },
              { -18714, 10, -4 },
              { 11117, 10, -4 },
              { 7478, 10, -4 },
              { 24756, 10, -4 },
              { 12818, 10, -4 },
              { 5383, 10, -4 },
              { 10776, 10, -4 },
              { 7129, 10, -4 },
              { -16309, 10, -4 },
              { -25156, 10, -4 },
              { -14203, 10, -4 },
              { -36803, 10, -4 },
              { -39638, 10, -4 },
              { -40886, 10, -4 },
              { -3196, 10, -3 },
              { -5344, 10, -3 },
              { -44279, 10, -4 },
              { -20323, 10, -4 },
              { -1768, 10, -4 },
              { 14828, 10, -4 },
              { -24952, 10, -4 },
              { -22449, 10, -4 },
              { -20252, 10, -4 },
              { 28612, 10, -4 },
              { 18555, 10, -4 },
              { 33172, 10, -4 },
              { 15652, 10, -4 },
              { 2551, 10, -4 },
              { 12057, 10, -4 },
              { 5614, 10, -4 }
            },
            z {
              { 10848, 10, -4 },
              { 6635, 10, -4 },
              { 2314, 10, -4 },
              { -2471, 10, -4 },
              { -3027, 10, -4 },
              { 2141, 10, -4 },
              { -13005, 10, -4 },
              { 7095, 10, -4 },
              { -15542, 10, -4 },
              { -2655, 10, -4 },
              { 3324, 10, -4 },
              { 344, 10, -4 },
              { -1262, 10, -4 },
              { 4271, 10, -4 },
              { 123, 10, -4 },
              { 2618, 10, -4 },
              { -1216, 10, -4 },
              { -10867, 10, -4 },
              { 8123, 10, -4 },
              { -6688, 10, -4 },
              { 6731, 10, -4 },
              { -3125, 10, -4 },
              { -12752, 10, -4 },
              { 14656, 10, -4 },
              { -5036, 10, -4 },
              { 8422, 10, -4 },
              { 5748, 10, -4 },
              { -16469, 10, -4 },
              { -18606, 10, -4 },
              { 17454, 10, -4 },
              { 6452, 10, -4 },
              { -24124, 10, -4 },
              { -17753, 10, -4 },
              { -438, 10, -3 },
              { 1371, 10, -4 },
              { 11995, 10, -4 },
              { 3898, 10, -4 },
              { -20721, 10, -4 },
              { 831, 10, -4 },
              { 8348, 10, -4 },
              { 1821, 10, -3 },
              { -13356, 10, -4 },
              { -1373, 10, -4 },
              { 3863, 10, -4 },
              { -23199, 10, -4 },
              { 25085, 10, -4 },
              { -9606, 10, -4 },
              { 14161, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "032D4FC900000001"
              },
              {
                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 { 623969, 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 { 50982, 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 {
                  "10090160 65 18341891853536028017",
                  "10411042 1 17545316376323053802",
                  "11421498 54 17774726346980297681",
                  "11488393 25 18194969530406960987",
                  "12156800 1 17976291193337605775",
                  "12236239 1 17918274238427484049",
                  "12592029 89 18339077077877895875",
                  "12597179 24 18202293532362956942",
                  "12788726 201 17981871249129496966",
                  "13140716 1 18412259545230595787",
                  "133893 2 17983592809607860723",
                  "13540713 5 18045206392550421912",
                  "13583140 156 16371827669368150340",
                  "13911987 19 18410854378108374053",
                  "14790565 3 18410855490293543053",
                  "17138139 8 17628601393604633151",
                  "17980427 23 16732989760345163213",
                  "20028762 73 18272642416201010879",
                  "20197701 30 18410570699675679539",
                  "204376 136 18411419514162510793",
                  "20645477 70 18263358110019155997",
                  "20739085 24 18191322497719385720",
                  "20771845 140 17131538441590321719",
                  "21033648 29 18337655490716386976",
                  "21033650 10 16915132614488039304",
                  "21054139 6 18201424909893040687",
                  "21197605 99 18337962298222281171",
                  "21236236 1 18339924947582906119",
                  "21344244 181 17917725594814967310",
                  "22224240 67 18412831317679715953",
                  "23558518 356 17612306759808393832",
                  "23559900 14 17901659368001436931",
                  "23569917 315 18343582936469121838",
                  "249057 3 18411141338638549068",
                  "25147074 1 18263064674254819538",
                  "3178227 256 18336832970477342666",
                  "335352 9 18408885127745712262",
                  "3411729 13 18200039422157383621",
                  "34934 24 18261107517613663512",
                  "350125 39 18267024036753163147",
                  "38695281 34 18411976936556280423",
                  "465052 167 18114185176908445475",
                  "474 4 18342174423592398447",
                  "5104073 3 18192701470833362032",
                  "59755656 520 18341896337307980868",
                  "633830 44 18059024877676981029",
                  "6669772 16 18341336626203227086",
                  "81228 2 17833530672279823763",
                  "8272917 22 18268429032367343661"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50927, 10, -2 },
                  { 1108, 10, -2 },
                  { 409, 10, -2 },
                  { 117, 10, -2 },
                  { 333, 10, -2 },
                  { 569, 10, -2 },
                  { -12, 10, -2 },
                  { -1029, 10, -2 },
                  { 81, 10, -2 },
                  { -277, 10, -2 },
                  { -95, 10, -2 },
                  { 1, 10, 0 },
                  { 36, 10, -2 },
                  { -24, 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 { 1134442, 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 { 2728, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              5,
              7,
              11,
              10,
              9,
              8,
              6,
              2,
              12,
              3,
              4
            }
          }
        }
      }
    },
    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 {
          "28",
          "1 -0.28",
          "11 -0.07",
          "12 0.23",
          "13 0.31",
          "14 -0.17",
          "15 0.14",
          "16 -0.14",
          "17 0.37",
          "18 -0.15",
          "19 0.14",
          "2 -0.85",
          "21 0.14",
          "22 0.06",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 0.33",
          "36 0.4",
          "37 0.15",
          "38 0.15",
          "4 -0.57",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "5 -0.58",
          "6 0.37"
        }
      },
      {
        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 { 4, 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 {
          "10",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 5 acceptor",
          "4 3 4 5 13 cation",
          "5 1 15 18 20 21 rings",
          "5 3 4 11 12 13 rings",
          "5 6 7 8 9 10 rings",
          "6 20 21 23 24 25 26 rings",
          "6 3 5 13 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 12
    }
  }
}