PC-Compounds ::= {
  {
    id {
      id cid 71117559
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        8,
        4,
        5,
        7,
        6,
        8,
        24,
        6,
        19,
        20,
        8,
        9,
        21,
        22,
        10,
        23,
        10,
        25,
        11,
        13,
        13,
        14,
        15,
        16,
        26,
        17,
        27,
        18,
        28,
        18,
        29,
        30
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        triple,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -424, 10, -2 },
              { -27032, 10, -4 },
              { -51993, 10, -4 },
              { -38628, 10, -4 },
              { -28274, 10, -4 },
              { -5059, 10, -3 },
              { -13921, 10, -4 },
              { -41095, 10, -4 },
              { -15441, 10, -4 },
              { -6422, 10, -4 },
              { 7797, 10, -4 },
              { 34095, 10, -4 },
              { 19801, 10, -4 },
              { 41431, 10, -4 },
              { 40696, 10, -4 },
              { 55369, 10, -4 },
              { 54635, 10, -4 },
              { 61971, 10, -4 },
              { -36237, 10, -4 },
              { -40498, 10, -4 },
              { -59884, 10, -4 },
              { -49406, 10, -4 },
              { -11013, 10, -4 },
              { -61285, 10, -4 },
              { -12886, 10, -4 },
              { 36429, 10, -4 },
              { 35118, 10, -4 },
              { 61083, 10, -4 },
              { 59778, 10, -4 },
              { 72824, 10, -4 }
            },
            y {
              { 2265, 10, -3 },
              { -9289, 10, -4 },
              { 28, 10, -2 },
              { -17995, 10, -4 },
              { 4286, 10, -4 },
              { -10395, 10, -4 },
              { -1293, 10, -3 },
              { 10918, 10, -4 },
              { 9373, 10, -4 },
              { -1462, 10, -4 },
              { -928, 10, -4 },
              { 52, 10, -4 },
              { -48, 10, -3 },
              { -7845, 10, -4 },
              { 8472, 10, -4 },
              { -7322, 10, -4 },
              { 8997, 10, -4 },
              { 1099, 10, -4 },
              { -2671, 10, -3 },
              { -21262, 10, -4 },
              { -15925, 10, -4 },
              { -8787, 10, -4 },
              { -23254, 10, -4 },
              { 6849, 10, -4 },
              { 19784, 10, -4 },
              { -14459, 10, -4 },
              { 14689, 10, -4 },
              { -1347, 10, -3 },
              { 15554, 10, -4 },
              { 1508, 10, -4 }
            },
            z {
              { -5807, 10, -4 },
              { 602, 10, -4 },
              { 669, 10, -4 },
              { 113, 10, -3 },
              { -1248, 10, -4 },
              { 6719, 10, -4 },
              { 1336, 10, -4 },
              { -2374, 10, -4 },
              { -1883, 10, -4 },
              { -177, 10, -4 },
              { -83, 10, -4 },
              { 93, 10, -4 },
              { -2, 10, -4 },
              { -876, 10, -3 },
              { 904, 10, -3 },
              { -8668, 10, -4 },
              { 9134, 10, -4 },
              { 28, 10, -3 },
              { 7301, 10, -4 },
              { -9162, 10, -4 },
              { 5067, 10, -4 },
              { 17497, 10, -4 },
              { 2777, 10, -4 },
              { 77, 10, -4 },
              { -3357, 10, -4 },
              { -15795, 10, -4 },
              { 16003, 10, -4 },
              { -15561, 10, -4 },
              { 161, 10, -2 },
              { 354, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "043D2AF700000001"
              },
              {
                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 { 234535, 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 { 30548, 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 {
                  "10638233 991 16588317111236611220",
                  "10680689 15 18408889550918650179",
                  "10912923 1 16805324409558820120",
                  "11287383 113 18343302595826792274",
                  "11315181 36 17458347471855035616",
                  "12091667 2 18334295379023092314",
                  "12107183 9 17466493521777604216",
                  "12236239 1 17095522894281039220",
                  "12390115 104 18268718204084081057",
                  "12403259 415 18272649065157849328",
                  "12916748 109 18335141998760458552",
                  "13288520 33 18335704970774473479",
                  "13533116 47 15051459276315974118",
                  "13760787 5 16128656358001758792",
                  "1420 363 18412830200392158690",
                  "14341114 176 18202006546953669920",
                  "14573314 32 18341896264414557268",
                  "15042514 8 18192156112760347651",
                  "15242439 84 18272652333749105340",
                  "15788980 27 17917709115146160412",
                  "16079462 125 18130775768559270216",
                  "17844677 252 18411143553982239792",
                  "18927931 339 18334861653861767767",
                  "19433438 28 18411981381578575320",
                  "19489759 90 18259703402267110545",
                  "200 152 16200432446644783658",
                  "20281389 69 18260264122958919020",
                  "20645477 56 18343298184399519999",
                  "20645477 70 17489594420550266934",
                  "21033648 29 17988628697269420632",
                  "21267235 1 18261401078596637995",
                  "220451 1 17385724686328770498",
                  "22061861 79 17632582626102379582",
                  "2297311 6 18410865355775178893",
                  "2303208 19 18272102599210068142",
                  "23081809 10 17240483602830722154",
                  "23175994 123 17632580461217569657",
                  "23402539 116 18335415781213462775",
                  "23536379 177 18333449824975406602",
                  "23557571 272 18409739438725338644",
                  "23559900 14 18272368664149575584",
                  "239999 70 18273219699409247406",
                  "2916195 48 18340480153747118928",
                  "300161 21 18040708152087480538",
                  "3004659 81 18262241015703047246",
                  "34797466 226 18200611297068950292",
                  "3545911 37 18412546491874055622",
                  "4073 2 18187932824199547850",
                  "4214541 1 18410293609697112669",
                  "42788 4 18412263939240316298",
                  "5104073 3 18335703776045721723",
                  "5283173 99 18341894039490278776",
                  "542803 24 17022905648998640166",
                  "59755656 215 18340492175561358846",
                  "6327066 14 17679290872668700821",
                  "90127 26 18261118495349592656"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 3546, 10, -1 },
                  { 1553, 10, -2 },
                  { 149, 10, -2 },
                  { 83, 10, -2 },
                  { 923, 10, -2 },
                  { 17, 10, -2 },
                  { 2, 10, -2 },
                  { 63, 10, -2 },
                  { 49, 10, -2 },
                  { -185, 10, -2 },
                  { -9, 10, -2 },
                  { 59, 10, -2 },
                  { 3, 10, -2 },
                  { 147, 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 { 775781, 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 { 1921, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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 {
          "26",
          "1 -0.57",
          "10 0.02",
          "11 -0.02",
          "12 0.07",
          "13 -0.07",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "2 0.05",
          "23 0.15",
          "24 0.37",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.73",
          "30 0.15",
          "4 0.26",
          "5 -0.24",
          "6 0.3",
          "7 -0.3",
          "8 0.71",
          "9 -0.15"
        }
      },
      {
        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 { 6, 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 {
          "6",
          "1 1 acceptor",
          "1 2 cation",
          "1 3 donor",
          "5 2 5 7 9 10 rings",
          "6 12 14 15 16 17 18 rings",
          "6 2 3 4 5 6 8 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}