PC-Compounds ::= {
  {
    id {
      id cid 68196536
    },
    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
      },
      element {
        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,
        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,
        4,
        4,
        5,
        5,
        6,
        6,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        8,
        9,
        5,
        6,
        7,
        7,
        11,
        7,
        12,
        8,
        13,
        9,
        14,
        15,
        16,
        11,
        12,
        18,
        17,
        21,
        19,
        31,
        20,
        32,
        22,
        33,
        23,
        34,
        26,
        27,
        24,
        35,
        22,
        36,
        23,
        37,
        25,
        38,
        39,
        40,
        25,
        41,
        42,
        28,
        43,
        29,
        44,
        30,
        45,
        30,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { -42854, 10, -4 },
              { -15568, 10, -4 },
              { 7307, 10, -4 },
              { 373, 10, -4 },
              { -20381, 10, -4 },
              { -24921, 10, -4 },
              { -1883, 10, -4 },
              { -3389, 10, -3 },
              { -3826, 10, -3 },
              { 23725, 10, -4 },
              { 20053, 10, -4 },
              { 13212, 10, -4 },
              { -12212, 10, -4 },
              { -21379, 10, -4 },
              { -39061, 10, -4 },
              { -47755, 10, -4 },
              { 29626, 10, -4 },
              { 37113, 10, -4 },
              { -17375, 10, -4 },
              { -30864, 10, -4 },
              { 16495, 10, -4 },
              { -30782, 10, -4 },
              { -4404, 10, -3 },
              { 40107, 10, -4 },
              { 29785, 10, -4 },
              { 34776, 10, -4 },
              { 33691, 10, -4 },
              { 43995, 10, -4 },
              { 42908, 10, -4 },
              { 4806, 10, -3 },
              { -1741, 10, -4 },
              { -11207, 10, -4 },
              { -49538, 10, -4 },
              { -58046, 10, -4 },
              { 45383, 10, -4 },
              { -10903, 10, -4 },
              { -27916, 10, -4 },
              { 8599, 10, -4 },
              { -34776, 10, -4 },
              { -51388, 10, -4 },
              { 50433, 10, -4 },
              { 32034, 10, -4 },
              { 31702, 10, -4 },
              { 29767, 10, -4 },
              { 48005, 10, -4 },
              { 46074, 10, -4 },
              { 55236, 10, -4 }
            },
            y {
              { 7279, 10, -4 },
              { -466, 10, -4 },
              { 3883, 10, -4 },
              { -15883, 10, -4 },
              { 11937, 10, -4 },
              { -8846, 10, -4 },
              { -4352, 10, -4 },
              { 15344, 10, -4 },
              { -4633, 10, -4 },
              { -11795, 10, -4 },
              { -119, 10, -4 },
              { -19585, 10, -4 },
              { 20936, 10, -4 },
              { -21165, 10, -4 },
              { 27326, 10, -4 },
              { -12449, 10, -4 },
              { 9045, 10, -4 },
              { -15765, 10, -4 },
              { 32912, 10, -4 },
              { -28979, 10, -4 },
              { -31346, 10, -4 },
              { 3611, 10, -3 },
              { -24633, 10, -4 },
              { -27565, 10, -4 },
              { -35362, 10, -4 },
              { 19542, 10, -4 },
              { 7372, 10, -4 },
              { 28368, 10, -4 },
              { 16196, 10, -4 },
              { 26694, 10, -4 },
              { 18865, 10, -4 },
              { -2495, 10, -3 },
              { 29837, 10, -4 },
              { -9065, 10, -4 },
              { -9877, 10, -4 },
              { 39715, 10, -4 },
              { -38452, 10, -4 },
              { -37627, 10, -4 },
              { 45411, 10, -4 },
              { -3071, 10, -3 },
              { -30667, 10, -4 },
              { -44588, 10, -4 },
              { 20987, 10, -4 },
              { -759, 10, -4 },
              { 36542, 10, -4 },
              { 14895, 10, -4 },
              { 33565, 10, -4 }
            },
            z {
              { 1934, 10, -4 },
              { -1091, 10, -4 },
              { 2686, 10, -4 },
              { -9228, 10, -4 },
              { -6428, 10, -4 },
              { 5823, 10, -4 },
              { -2609, 10, -4 },
              { -4682, 10, -4 },
              { 7051, 10, -4 },
              { -5613, 10, -4 },
              { 1016, 10, -4 },
              { -10716, 10, -4 },
              { -13506, 10, -4 },
              { 11609, 10, -4 },
              { -9717, 10, -4 },
              { 13716, 10, -4 },
              { 687, 10, -3 },
              { -7229, 10, -4 },
              { -18541, 10, -4 },
              { 18273, 10, -4 },
              { -17415, 10, -4 },
              { -16637, 10, -4 },
              { 19316, 10, -4 },
              { -13965, 10, -4 },
              { -19064, 10, -4 },
              { -735, 10, -4 },
              { 20107, 10, -4 },
              { 4898, 10, -4 },
              { 2574, 10, -3 },
              { 18136, 10, -4 },
              { -15495, 10, -4 },
              { 11313, 10, -4 },
              { -8282, 10, -4 },
              { 14582, 10, -4 },
              { -3354, 10, -4 },
              { -24005, 10, -4 },
              { 227, 10, -2 },
              { -21498, 10, -4 },
              { -20567, 10, -4 },
              { 24509, 10, -4 },
              { -15234, 10, -4 },
              { -24336, 10, -4 },
              { -11066, 10, -4 },
              { 26169, 10, -4 },
              { -1021, 10, -4 },
              { 36047, 10, -4 },
              { 22522, 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 "041098B800000001"
              },
              {
                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 { 1187845, 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 { 45765, 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 {
                  "10165383 225 17914910957085872144",
                  "10319926 262 18187912964133134208",
                  "10369192 42 17985270918177384480",
                  "10675989 125 16608010111587528628",
                  "11578080 2 18270414818612057625",
                  "11595378 159 17312821580364829692",
                  "11763715 3 16008740300009525508",
                  "12160290 23 17313392176008643949",
                  "12342043 65 18194992701971989067",
                  "12788726 201 17604722195165507889",
                  "13034934 17 18340763844430971473",
                  "13540713 4 18410576154173239333",
                  "13583140 156 18269559342620569911",
                  "13757389 114 17404038401394032212",
                  "13911987 19 17916295224729446848",
                  "14178342 30 17822282474890610346",
                  "14725015 67 17685760338181447485",
                  "14747281 78 17914348874231210861",
                  "14840074 17 17904764731908412116",
                  "150020 26 18341606019505362696",
                  "15324884 4 18338254712301216607",
                  "15351339 4 16749589842760680319",
                  "15775530 1 18338233769433409167",
                  "15840311 113 18128278731167483297",
                  "15961568 22 18042414705856173876",
                  "17913733 40 17988923422642011666",
                  "18393751 57 17910106155338220170",
                  "1979834 28 18195263327881512795",
                  "20600515 1 17314794211942224499",
                  "20642791 13 18335698373868133269",
                  "20693207 138 18267601129633080695",
                  "21033648 29 17986932228696823784",
                  "21133410 52 16897648489883736350",
                  "21792961 116 18053398600186567862",
                  "22122407 14 17131285562610921785",
                  "22182313 1 18412261727268992020",
                  "2260408 40 17836689470977579979",
                  "23557571 272 18260275143855179965",
                  "23559900 14 18262246525122312326",
                  "244849 19 18268987605348261150",
                  "24771293 8 18337959004303332609",
                  "255183 313 17840864398094979416",
                  "3380486 145 18271524325261337607",
                  "3886686 26 17463383059022373243",
                  "4015057 19 17913203166013657495",
                  "42626532 9 17823727242192485850",
                  "469060 322 17982434190756078551",
                  "508706 21 18261106314569094613",
                  "5252454 2 17773595104086554952",
                  "550186 7 18189332540950242312",
                  "552612 73 18339943531558372736",
                  "613672 6 18043537325067586659",
                  "621550 34 18340775939059019807",
                  "6823239 73 18334868190559100532",
                  "7399639 24 18340208604065230626",
                  "9709674 26 18338234864924317935",
                  "9862522 239 18126265661961227632",
                  "9925002 15 17116629398539473628",
                  "9981440 41 17984386794405060824"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 59657, 10, -2 },
                  { 1038, 10, -2 },
                  { 489, 10, -2 },
                  { 222, 10, -2 },
                  { 2, 10, -1 },
                  { 3, 10, -1 },
                  { 58, 10, -2 },
                  { 222, 10, -2 },
                  { 451, 10, -2 },
                  { 46, 10, -2 },
                  { -205, 10, -2 },
                  { 86, 10, -2 },
                  { -2, 10, -1 },
                  { 709, 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 { 1365734, 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 { 305, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              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 {
          "45",
          "1 -0.17",
          "11 0.31",
          "12 0.31",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.3",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.62",
          "30 -0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 0.1",
          "6 0.1",
          "7 0.72",
          "8 0.08",
          "9 0.08"
        }
      },
      {
        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 { 24, 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 3 acceptor",
          "4 2 3 4 7 cation",
          "6 1 2 5 6 8 9 rings",
          "6 10 12 18 21 24 25 rings",
          "6 17 26 27 28 29 30 rings",
          "6 3 4 7 10 11 12 rings",
          "6 5 8 13 15 19 22 rings",
          "6 6 9 14 16 20 23 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}