PC-Compounds ::= {
  {
    id {
      id cid 2137
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        12,
        20,
        39,
        20,
        6,
        8,
        11,
        6,
        9,
        7,
        12,
        14,
        17,
        24,
        25,
        10,
        15,
        16,
        26,
        27,
        13,
        28,
        13,
        20,
        15,
        29,
        30,
        18,
        19,
        31,
        32,
        33,
        21,
        34,
        22,
        35,
        23,
        36,
        23,
        37,
        38
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -30792, 10, -4 },
              { -5442, 10, -3 },
              { -54196, 10, -4 },
              { -15992, 10, -4 },
              { 5569, 10, -4 },
              { -7305, 10, -4 },
              { -12265, 10, -4 },
              { -1033, 10, -3 },
              { 13404, 10, -4 },
              { 27445, 10, -4 },
              { -29021, 10, -4 },
              { -26316, 10, -4 },
              { -34676, 10, -4 },
              { -3931, 10, -4 },
              { 918, 10, -3 },
              { 37211, 10, -4 },
              { -4118, 10, -4 },
              { 39398, 10, -4 },
              { 43706, 10, -4 },
              { -48675, 10, -4 },
              { 48388, 10, -4 },
              { 52696, 10, -4 },
              { 55038, 10, -4 },
              { -18274, 10, -4 },
              { -3045, 10, -4 },
              { 30906, 10, -4 },
              { 27677, 10, -4 },
              { -34555, 10, -4 },
              { -7493, 10, -4 },
              { 15765, 10, -4 },
              { 4157, 10, -4 },
              { -11471, 10, -4 },
              { -213, 10, -4 },
              { 34251, 10, -4 },
              { 41957, 10, -4 },
              { 50206, 10, -4 },
              { 57875, 10, -4 },
              { 62036, 10, -4 },
              { -63844, 10, -4 }
            },
            y {
              { 22455, 10, -4 },
              { 11047, 10, -4 },
              { -10437, 10, -4 },
              { -13601, 10, -4 },
              { -367, 10, -3 },
              { -2388, 10, -4 },
              { 10152, 10, -4 },
              { -26352, 10, -4 },
              { 7358, 10, -4 },
              { 544, 10, -3 },
              { -12117, 10, -4 },
              { 11608, 10, -4 },
              { -659, 10, -4 },
              { 21354, 10, -4 },
              { 1996, 10, -3 },
              { 2109, 10, -4 },
              { -33788, 10, -4 },
              { -11145, 10, -4 },
              { 124, 10, -2 },
              { -873, 10, -4 },
              { -14212, 10, -4 },
              { 9333, 10, -4 },
              { -3973, 10, -4 },
              { -32632, 10, -4 },
              { -25199, 10, -4 },
              { 14342, 10, -4 },
              { -2571, 10, -4 },
              { -21455, 10, -4 },
              { 31166, 10, -4 },
              { 28571, 10, -4 },
              { -28121, 10, -4 },
              { -35621, 10, -4 },
              { -43462, 10, -4 },
              { -19182, 10, -4 },
              { 2279, 10, -3 },
              { -24572, 10, -4 },
              { 17305, 10, -4 },
              { -6361, 10, -4 },
              { 11288, 10, -4 }
            },
            z {
              { 5909, 10, -4 },
              { 4143, 10, -4 },
              { 11978, 10, -4 },
              { -5681, 10, -4 },
              { -10349, 10, -4 },
              { -6154, 10, -4 },
              { -2186, 10, -4 },
              { -9898, 10, -4 },
              { -10596, 10, -4 },
              { -15273, 10, -4 },
              { -1392, 10, -4 },
              { 2405, 10, -4 },
              { 2578, 10, -4 },
              { -2551, 10, -4 },
              { -684, 10, -3 },
              { -4178, 10, -4 },
              { 1746, 10, -4 },
              { -886, 10, -4 },
              { 2393, 10, -4 },
              { 6821, 10, -4 },
              { 9329, 10, -4 },
              { 12608, 10, -4 },
              { 16075, 10, -4 },
              { -14148, 10, -4 },
              { -18019, 10, -4 },
              { -20703, 10, -4 },
              { -22792, 10, -4 },
              { -153, 10, -3 },
              { 455, 10, -4 },
              { -7185, 10, -4 },
              { 614, 10, -3 },
              { 9652, 10, -4 },
              { -1562, 10, -4 },
              { -6069, 10, -4 },
              { -24, 10, -3 },
              { 12034, 10, -4 },
              { 17861, 10, -4 },
              { 24029, 10, -4 },
              { 6856, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000085900000001"
              },
              {
                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 { 636528, 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 { 45763, 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 {
                  "11045977 3 17917708033147036048",
                  "11796584 16 16805041843607805761",
                  "12236239 1 17967535678986729892",
                  "12422481 6 18189905214382651777",
                  "12553582 1 18335983147041994244",
                  "12592029 89 18335433339377723171",
                  "12596602 18 18114180860603534672",
                  "12633257 1 18059847403022304848",
                  "12670546 177 10809337815860015608",
                  "12839892 36 18408887300334843915",
                  "12925494 130 17908701722428662985",
                  "13140716 1 18124317369894985983",
                  "13533116 47 17821732758100881280",
                  "13551218 46 18334293141276806346",
                  "13914758 101 17458619000705626637",
                  "14022347 108 18266203732322280412",
                  "14178342 30 18196949772513209021",
                  "14341114 176 18343015580875162776",
                  "14341114 328 18337382851462505848",
                  "14420673 8 17833548999533698730",
                  "14466204 15 18339647746193938545",
                  "14528608 73 11455890256400410856",
                  "15210252 30 12319442300048666250",
                  "16728300 4 17895744107013386699",
                  "17959699 21 12463579451874590771",
                  "17980427 23 17703502319768396437",
                  "1813 80 17240484689441786828",
                  "20028762 73 18129388249494792639",
                  "20645477 70 15719391755044934924",
                  "20775438 99 11460145478269826064",
                  "212916 134 18201998824175268610",
                  "21637258 2 16226042331766746595",
                  "21857420 4 13413319140705242456",
                  "21859007 373 17969766524046031485",
                  "22122407 14 15698001898471531882",
                  "221357 26 10809337828803050034",
                  "22182313 1 18267873770072794167",
                  "23366157 5 17829614216136294765",
                  "23402539 116 18272646866276966941",
                  "23559900 14 18059594485309636412",
                  "25147074 1 18122908891236740036",
                  "2838139 119 14764346007444673738",
                  "3680242 22 18410302388673394185",
                  "4072396 5 18409452453664159725",
                  "465052 167 17822306716160711011",
                  "5104073 3 18267038304903864697",
                  "56633871 153 18336255748474788026",
                  "58807428 26 18339086968944822987",
                  "5924683 9 17916290800649095414",
                  "7064713 232 18340763754721896530",
                  "7970288 3 17023176081841650962"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 44576, 10, -2 },
                  { 1191, 10, -2 },
                  { 264, 10, -2 },
                  { 123, 10, -2 },
                  { 262, 10, -2 },
                  { 144, 10, -2 },
                  { -3, 10, -2 },
                  { -14, 10, -2 },
                  { -669, 10, -2 },
                  { -93, 10, -2 },
                  { 16, 10, -2 },
                  { 91, 10, -2 },
                  { 5, 10, -2 },
                  { -57, 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 { 973149, 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 { 2396, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              4,
              7,
              6,
              3,
              9,
              8,
              2,
              5
            }
          }
        }
      }
    },
    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 {
          "31",
          "1 -0.57",
          "10 0.29",
          "11 -0.05",
          "12 0.47",
          "13 0.03",
          "14 -0.15",
          "15 -0.15",
          "16 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 0.71",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.5",
          "4 -0.57",
          "5 -0.62",
          "6 0.41",
          "7 0.09",
          "8 0.37",
          "9 0.17"
        }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 acceptor",
          "3 2 3 20 anion",
          "6 16 18 19 21 22 23 rings",
          "6 4 6 7 11 12 13 rings",
          "6 5 6 7 9 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 1
    }
  }
}