PC-Compounds ::= {
  {
    id {
      id cid 57825495
    },
    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
      },
      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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        25
      },
      aid2 {
        24,
        25,
        13,
        14,
        15,
        16,
        17,
        20,
        12,
        15,
        12,
        19,
        7,
        8,
        12,
        26,
        9,
        27,
        28,
        10,
        29,
        30,
        11,
        31,
        32,
        11,
        33,
        34,
        35,
        36,
        16,
        37,
        38,
        17,
        39,
        40,
        18,
        41,
        42,
        43,
        44,
        19,
        21,
        22,
        45,
        46,
        47,
        23,
        48,
        24,
        49,
        24,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 32262, 10, -4 },
              { 896, 10, -3 },
              { 19439, 10, -4 },
              { -10688, 10, -4 },
              { -9705, 10, -4 },
              { -3135, 10, -3 },
              { -37234, 10, -4 },
              { -37453, 10, -4 },
              { -52493, 10, -4 },
              { -5271, 10, -3 },
              { -5851, 10, -3 },
              { -16185, 10, -4 },
              { 6388, 10, -4 },
              { 1216, 10, -3 },
              { 2773, 10, -4 },
              { 17515, 10, -4 },
              { 23106, 10, -4 },
              { 10637, 10, -4 },
              { 3731, 10, -4 },
              { 29715, 10, -4 },
              { 24689, 10, -4 },
              { 11261, 10, -4 },
              { 31962, 10, -4 },
              { 25238, 10, -4 },
              { 46495, 10, -4 },
              { -34175, 10, -4 },
              { -33289, 10, -4 },
              { -3417, 10, -3 },
              { -34403, 10, -4 },
              { -3366, 10, -3 },
              { -55614, 10, -4 },
              { -56388, 10, -4 },
              { -56757, 10, -4 },
              { -55842, 10, -4 },
              { -56583, 10, -4 },
              { -6939, 10, -3 },
              { -3318, 10, -4 },
              { 59, 10, -2 },
              { 15628, 10, -4 },
              { 3093, 10, -4 },
              { 14739, 10, -4 },
              { 26828, 10, -4 },
              { 32599, 10, -4 },
              { 24507, 10, -4 },
              { 30891, 10, -4 },
              { 39456, 10, -4 },
              { 26806, 10, -4 },
              { 30185, 10, -4 },
              { 6177, 10, -4 },
              { 42761, 10, -4 },
              { 50265, 10, -4 },
              { 50111, 10, -4 },
              { 50451, 10, -4 }
            },
            y {
              { -4248, 10, -3 },
              { 16877, 10, -4 },
              { 43432, 10, -4 },
              { 4216, 10, -4 },
              { -19861, 10, -4 },
              { -8661, 10, -4 },
              { -2306, 10, -4 },
              { -2351, 10, -4 },
              { -3074, 10, -4 },
              { -3121, 10, -4 },
              { 3107, 10, -4 },
              { -8034, 10, -4 },
              { 26208, 10, -4 },
              { 23045, 10, -4 },
              { 4327, 10, -4 },
              { 36682, 10, -4 },
              { 33611, 10, -4 },
              { -716, 10, -3 },
              { -1939, 10, -3 },
              { 53778, 10, -4 },
              { -6789, 10, -4 },
              { -31106, 10, -4 },
              { -1865, 10, -3 },
              { -3082, 10, -3 },
              { -41481, 10, -4 },
              { -19288, 10, -4 },
              { -7364, 10, -4 },
              { 8208, 10, -4 },
              { 816, 10, -3 },
              { -744, 10, -3 },
              { -13562, 10, -4 },
              { 2074, 10, -4 },
              { 1993, 10, -4 },
              { -13612, 10, -4 },
              { 13907, 10, -4 },
              { 1805, 10, -4 },
              { 31097, 10, -4 },
              { 20782, 10, -4 },
              { 15492, 10, -4 },
              { 27595, 10, -4 },
              { 43991, 10, -4 },
              { 31866, 10, -4 },
              { 28701, 10, -4 },
              { 38627, 10, -4 },
              { 59058, 10, -4 },
              { 4967, 10, -3 },
              { 61303, 10, -4 },
              { 2586, 10, -4 },
              { -40735, 10, -4 },
              { -1768, 10, -3 },
              { -36606, 10, -4 },
              { -36638, 10, -4 },
              { -5169, 10, -3 }
            },
            z {
              { 327, 10, -4 },
              { 2, 10, -2 },
              { -803, 10, -4 },
              { 34, 10, -4 },
              { 7, 10, -4 },
              { -154, 10, -4 },
              { -12873, 10, -4 },
              { 12484, 10, -4 },
              { -12953, 10, -4 },
              { 12299, 10, -4 },
              { -365, 10, -4 },
              { -3, 10, -3 },
              { 11213, 10, -4 },
              { -12735, 10, -4 },
              { 148, 10, -4 },
              { 12089, 10, -4 },
              { -11083, 10, -4 },
              { 197, 10, -4 },
              { 12, 10, -3 },
              { 304, 10, -4 },
              { 317, 10, -4 },
              { 166, 10, -4 },
              { 36, 10, -3 },
              { 284, 10, -4 },
              { 449, 10, -4 },
              { -198, 10, -4 },
              { -21773, 10, -4 },
              { -13642, 10, -4 },
              { 13343, 10, -4 },
              { 21431, 10, -4 },
              { -13724, 10, -4 },
              { -21808, 10, -4 },
              { 21106, 10, -4 },
              { 12978, 10, -4 },
              { -328, 10, -4 },
              { -461, 10, -4 },
              { 969, 10, -3 },
              { 20734, 10, -4 },
              { -19894, 10, -4 },
              { -16925, 10, -4 },
              { 19781, 10, -4 },
              { 15369, 10, -4 },
              { -8546, 10, -4 },
              { -20735, 10, -4 },
              { -9225, 10, -4 },
              { 3197, 10, -4 },
              { 7718, 10, -4 },
              { 427, 10, -4 },
              { 109, 10, -4 },
              { 464, 10, -4 },
              { -8606, 10, -4 },
              { 9583, 10, -4 },
              { 464, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "037258D700000001"
              },
              {
                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 { 808675, 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 { 40774, 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 {
                  "10411042 1 18194402186754710738",
                  "10937287 8 17978510067715435156",
                  "1100329 8 18267872855603546386",
                  "11045515 52 18191584142704905775",
                  "11265709 11 18267586792963927790",
                  "11331351 85 17701261317686654419",
                  "11582403 64 16411798357254163888",
                  "12107183 9 17831844013523820568",
                  "12166972 35 18271802385723431915",
                  "12236239 1 17774432786293182483",
                  "12293681 160 18118432642705110222",
                  "12342043 65 17678203588807216907",
                  "12422481 6 17825921953190342744",
                  "12788726 201 17326600415450148995",
                  "13004483 165 18123460588386732466",
                  "13134695 92 18339077090794511423",
                  "13140716 1 18194124246477491034",
                  "13540713 4 17121688823456531598",
                  "13540713 5 17105947115449975162",
                  "13590594 115 18194688064473586457",
                  "13690498 29 17480311071746849758",
                  "13757389 114 16826177442644746102",
                  "138480 1 18410575050514395594",
                  "13878862 14 18336250281635275485",
                  "13955234 65 18337117855684245627",
                  "14508225 48 18122617267473809246",
                  "14790565 3 18050290563638639768",
                  "14955137 171 18339935817939780763",
                  "15042514 8 17762905363846036603",
                  "15081414 286 18411418380212270202",
                  "15230672 131 17903360643952045196",
                  "15439362 3 18337947995527186237",
                  "15664445 248 18200614505077146142",
                  "15842332 3 17917992819743907527",
                  "15927050 60 18053108607561370510",
                  "16087824 20 17546445579877502493",
                  "167882 2 18337950211529448041",
                  "16988056 13 18263905679916893333",
                  "17913733 40 18050024460592059641",
                  "17980427 26 18269831085222000020",
                  "1813 80 18057332695043681391",
                  "18785283 64 18261955262094345305",
                  "19784866 34 18124318465581690409",
                  "20238998 120 18194678172757546140",
                  "20642791 178 18118684559584734640",
                  "20739085 24 18270409265124424307",
                  "21049683 271 18188505604715658526",
                  "21120745 212 17907316364090216196",
                  "21304303 282 10655181809820432456",
                  "21478907 32 17905605501832171394",
                  "21641784 216 17975435533258239454",
                  "2255824 54 18342458170680642271",
                  "23175994 123 18189901920464852871",
                  "23559900 14 18409162204375627763",
                  "23929065 36 17473233515582899994",
                  "283562 15 17830454977617559130",
                  "3091708 16 9214596285019273434",
                  "350125 39 17977109289901778482",
                  "458136 41 18265341792489335685",
                  "474 4 18269267031899644409",
                  "5385378 56 18338524156926545913",
                  "57124632 79 18267580389410211433",
                  "6442390 28 17761508284173126163",
                  "6443956 14 18339358561323065797",
                  "7164475 11 17905895777756060574",
                  "7471813 234 18130496449687608457",
                  "77188 2 18266459811009747532",
                  "79837 15 17543912764072509754",
                  "81228 2 17761217613455280386",
                  "84936 182 18200032992190817937",
                  "9981440 41 17905882935513000553"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 48869, 10, -2 },
                  { 938, 10, -2 },
                  { 67, 10, -1 },
                  { 11, 10, -1 },
                  { 154, 10, -1 },
                  { 466, 10, -2 },
                  { 3, 10, -2 },
                  { -341, 10, -2 },
                  { 21, 10, -2 },
                  { -1475, 10, -2 },
                  { -27, 10, -2 },
                  { 85, 10, -2 },
                  { 64, 10, -2 },
                  { -19, 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 { 1042803, 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 { 2704, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              30,
              16,
              36,
              18,
              28,
              26,
              13,
              25,
              35,
              12,
              17,
              33,
              9,
              31,
              34,
              20,
              6,
              38,
              11,
              40,
              32,
              21,
              14,
              3,
              5,
              8,
              39,
              19,
              41,
              29,
              10,
              24,
              37,
              4,
              7,
              2,
              22,
              27,
              23,
              15
            }
          }
        }
      }
    },
    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 {
          "22",
          "1 -0.36",
          "12 0.48",
          "13 0.37",
          "14 0.37",
          "15 0.41",
          "16 0.27",
          "17 0.27",
          "19 0.31",
          "2 -0.84",
          "20 0.27",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "25 0.28",
          "3 -0.81",
          "4 -0.62",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "6 0.14"
        }
      },
      {
        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 { 54, 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 3 cation",
          "3 2 4 15 cation",
          "3 4 5 12 cation",
          "6 18 19 21 22 23 24 rings",
          "6 2 3 13 14 16 17 rings",
          "6 4 5 12 15 18 19 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}