PC-Compounds ::= {
  {
    id {
      id cid 71424804
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        13,
        23,
        14,
        24,
        8,
        9,
        17,
        18,
        6,
        7,
        10,
        9,
        25,
        26,
        8,
        12,
        11,
        27,
        28,
        13,
        29,
        15,
        17,
        14,
        30,
        14,
        16,
        31,
        18,
        19,
        32,
        20,
        21,
        33,
        22,
        34,
        22,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 48563, 10, -4 },
              { 23995, 10, -4 },
              { 2683, 10, -4 },
              { -2868, 10, -3 },
              { 26325, 10, -4 },
              { 26743, 10, -4 },
              { 13898, 10, -4 },
              { 1928, 10, -4 },
              { 15871, 10, -4 },
              { 37933, 10, -4 },
              { -11511, 10, -4 },
              { 13148, 10, -4 },
              { 3716, 10, -3 },
              { 24809, 10, -4 },
              { -19522, 10, -4 },
              { -32194, 10, -4 },
              { -16519, 10, -4 },
              { -36433, 10, -4 },
              { -40546, 10, -4 },
              { -49021, 10, -4 },
              { -53089, 10, -4 },
              { -57326, 10, -4 },
              { 60777, 10, -4 },
              { 11008, 10, -4 },
              { 25131, 10, -4 },
              { 36491, 10, -4 },
              { 18095, 10, -4 },
              { 15493, 10, -4 },
              { 47237, 10, -4 },
              { 3372, 10, -4 },
              { -15915, 10, -4 },
              { -10771, 10, -4 },
              { -37324, 10, -4 },
              { -52576, 10, -4 },
              { -59515, 10, -4 },
              { -67097, 10, -4 },
              { 68792, 10, -4 },
              { 60868, 10, -4 },
              { 63027, 10, -4 },
              { 12239, 10, -4 },
              { 6561, 10, -4 },
              { 4474, 10, -4 }
            },
            y {
              { 16384, 10, -4 },
              { 28895, 10, -4 },
              { -27546, 10, -4 },
              { -5593, 10, -4 },
              { -12584, 10, -4 },
              { -27571, 10, -4 },
              { -6233, 10, -4 },
              { -1506, 10, -3 },
              { -32984, 10, -4 },
              { -4901, 10, -4 },
              { -9718, 10, -4 },
              { 7713, 10, -4 },
              { 9019, 10, -4 },
              { 153, 10, -2 },
              { -3967, 10, -4 },
              { 1015, 10, -4 },
              { -10282, 10, -4 },
              { -15, 10, -4 },
              { 6895, 10, -4 },
              { 4937, 10, -4 },
              { 11764, 10, -4 },
              { 10784, 10, -4 },
              { 9199, 10, -4 },
              { 34547, 10, -4 },
              { -30949, 10, -4 },
              { -31305, 10, -4 },
              { -3074, 10, -3 },
              { -43892, 10, -4 },
              { -10352, 10, -4 },
              { 1219, 10, -3 },
              { -3349, 10, -4 },
              { -14649, 10, -4 },
              { 7714, 10, -4 },
              { 4288, 10, -4 },
              { 16301, 10, -4 },
              { 14559, 10, -4 },
              { 16618, 10, -4 },
              { 3425, 10, -4 },
              { 3032, 10, -4 },
              { 45427, 10, -4 },
              { 31713, 10, -4 },
              { 32248, 10, -4 }
            },
            z {
              { -2181, 10, -4 },
              { 1063, 10, -4 },
              { 5359, 10, -4 },
              { -17662, 10, -4 },
              { -131, 10, -4 },
              { -45, 10, -3 },
              { 1144, 10, -4 },
              { 2039, 10, -4 },
              { 8743, 10, -4 },
              { -1397, 10, -4 },
              { -1201, 10, -4 },
              { 1695, 10, -4 },
              { -1021, 10, -4 },
              { 591, 10, -4 },
              { 8558, 10, -4 },
              { 5244, 10, -4 },
              { -14048, 10, -4 },
              { -8171, 10, -4 },
              { 14894, 10, -4 },
              { -11459, 10, -4 },
              { 11327, 10, -4 },
              { -1868, 10, -4 },
              { -3799, 10, -4 },
              { 273, 10, -3 },
              { -10757, 10, -4 },
              { 2879, 10, -4 },
              { 1925, 10, -3 },
              { 7812, 10, -4 },
              { -2579, 10, -4 },
              { 2932, 10, -4 },
              { 18809, 10, -4 },
              { -22159, 10, -4 },
              { 25251, 10, -4 },
              { -21727, 10, -4 },
              { 1881, 10, -3 },
              { -474, 10, -3 },
              { -4595, 10, -4 },
              { -13107, 10, -4 },
              { 4969, 10, -4 },
              { 291, 10, -3 },
              { 12332, 10, -4 },
              { -5756, 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 "0441DB2400000009"
              },
              {
                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 { 1007683, 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 { 4066, 10, -2 }
              },
              {
                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 18186525422912661884",
                  "10411042 1 17760929537552634114",
                  "10906281 52 18269004236242489404",
                  "11796584 16 15195291915161293902",
                  "12236239 1 17988922241309804839",
                  "12633257 1 18262785376452078744",
                  "12730499 353 18260834786773837459",
                  "12769317 202 18336535066891969708",
                  "12788726 201 17346044355401846065",
                  "13140716 1 18264204884559987434",
                  "13402501 40 18186800274897308261",
                  "13583140 156 18408327700909483659",
                  "13631057 29 18268142249070193711",
                  "13878862 14 18118098313834526949",
                  "13947920 75 16917075434121484152",
                  "14790565 3 18336556018291676516",
                  "15081414 286 18411144601954253580",
                  "151778 21 17969796356487676317",
                  "15183329 4 17561093475365453620",
                  "15326921 28 16546621684613344968",
                  "1601671 61 18408323306920614980",
                  "1813 80 17768814160909716726",
                  "18681886 176 16988554740782889244",
                  "19784866 34 18409448107115421738",
                  "20511986 3 17774708814496962057",
                  "20612939 158 18339641140017006135",
                  "21033648 144 18335980892237112591",
                  "21033648 29 17241331266445991229",
                  "21033650 10 15122693365375785211",
                  "21041028 32 18048592616868636498",
                  "21298829 104 18272090457411791377",
                  "22122407 14 18196384619869332657",
                  "23227448 37 18412546548283760503",
                  "23845131 108 18259984911720488123",
                  "25 1 18408600392314168046",
                  "335352 9 18410295826928665006",
                  "34934 24 18343864415982456990",
                  "350125 39 18046917257532421322",
                  "4409770 3 14887671277950612967",
                  "474 4 18411416237028611043",
                  "5104073 3 18333728039602922562",
                  "602551 16 15864365669854039227",
                  "6328613 192 18267028439522740804",
                  "633830 44 18341614845267400222",
                  "8272917 22 18339644442815266791",
                  "9981440 41 16692988638005198352"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 47221, 10, -2 },
                  { 1163, 10, -2 },
                  { 316, 10, -2 },
                  { 113, 10, -2 },
                  { 496, 10, -2 },
                  { 4, 10, -2 },
                  { -14, 10, -2 },
                  { -601, 10, -2 },
                  { -67, 10, -2 },
                  { -371, 10, -2 },
                  { 64, 10, -2 },
                  { 149, 10, -2 },
                  { 15, 10, -2 },
                  { -78, 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 { 1050634, 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 { 2512, 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 {
              9,
              14,
              2,
              22,
              20,
              16,
              21,
              6,
              13,
              10,
              12,
              19,
              17,
              18,
              5,
              1,
              15,
              8,
              4,
              11,
              7,
              3
            }
          }
        }
      }
    },
    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 -0.36",
          "10 -0.15",
          "11 0.09",
          "12 -0.15",
          "13 0.08",
          "14 0.08",
          "15 -0.15",
          "17 0.16",
          "18 0.31",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.28",
          "24 0.28",
          "29 0.15",
          "3 -0.7",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.62",
          "5 -0.14",
          "6 0.14",
          "7 0.09",
          "8 0.28",
          "9 0.25"
        }
      },
      {
        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 { 34, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "6 16 18 19 20 21 22 rings",
          "6 3 5 6 7 8 9 rings",
          "6 4 11 15 16 17 18 rings",
          "6 5 7 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}