PC-Compounds ::= {
  {
    id {
      id cid 63353668
    },
    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
      },
      element {
        n,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        7,
        9,
        9,
        10,
        10,
        15,
        27,
        5,
        6,
        7,
        19,
        6,
        20,
        21,
        22,
        23,
        8,
        10,
        24,
        11,
        12,
        25,
        26,
        13,
        14,
        16,
        28,
        17,
        29,
        30,
        31,
        32,
        18,
        33,
        18,
        34,
        35
      },
      order {
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -8687, 10, -4 },
              { -3609, 10, -4 },
              { -19798, 10, -4 },
              { -30071, 10, -4 },
              { -3588, 10, -3 },
              { -25506, 10, -4 },
              { -20812, 10, -4 },
              { -25, 10, -1 },
              { -707, 10, -4 },
              { -15889, 10, -4 },
              { 13004, 10, -4 },
              { 23985, 10, -4 },
              { 34845, 10, -4 },
              { 23395, 10, -4 },
              { -32576, 10, -4 },
              { 45116, 10, -4 },
              { 33664, 10, -4 },
              { 44525, 10, -4 },
              { -36582, 10, -4 },
              { -3295, 10, -3 },
              { -46092, 10, -4 },
              { -2875, 10, -3 },
              { -15678, 10, -4 },
              { -34889, 10, -4 },
              { 14871, 10, -4 },
              { 12903, 10, -4 },
              { -13056, 10, -4 },
              { 3545, 10, -3 },
              { 1507, 10, -3 },
              { -34102, 10, -4 },
              { -40732, 10, -4 },
              { -33265, 10, -4 },
              { 53573, 10, -4 },
              { 33217, 10, -4 },
              { 52523, 10, -4 }
            },
            y {
              { -8302, 10, -4 },
              { 14833, 10, -4 },
              { 28687, 10, -4 },
              { -18011, 10, -4 },
              { -22242, 10, -4 },
              { -30761, 10, -4 },
              { -6328, 10, -4 },
              { 5769, 10, -4 },
              { 2544, 10, -4 },
              { 16098, 10, -4 },
              { 723, 10, -4 },
              { -851, 10, -4 },
              { 7902, 10, -4 },
              { -11078, 10, -4 },
              { 30945, 10, -4 },
              { 6427, 10, -4 },
              { -12554, 10, -4 },
              { -3801, 10, -4 },
              { -19197, 10, -4 },
              { -17088, 10, -4 },
              { -25864, 10, -4 },
              { -40105, 10, -4 },
              { -31176, 10, -4 },
              { 6702, 10, -4 },
              { 9323, 10, -4 },
              { -8065, 10, -4 },
              { 36221, 10, -4 },
              { 15921, 10, -4 },
              { -18058, 10, -4 },
              { 24736, 10, -4 },
              { 29295, 10, -4 },
              { 4138, 10, -3 },
              { 13241, 10, -4 },
              { -20531, 10, -4 },
              { -4954, 10, -4 }
            },
            z {
              { -9732, 10, -4 },
              { -5291, 10, -4 },
              { 534, 10, -3 },
              { -3621, 10, -4 },
              { 9551, 10, -4 },
              { 2843, 10, -4 },
              { -4152, 10, -4 },
              { 1004, 10, -4 },
              { -997, 10, -3 },
              { 154, 10, -4 },
              { -16164, 10, -4 },
              { -6196, 10, -4 },
              { -6339, 10, -4 },
              { 327, 10, -3 },
              { 11275, 10, -4 },
              { 2985, 10, -4 },
              { 12593, 10, -4 },
              { 1245, 10, -3 },
              { -12253, 10, -4 },
              { 18619, 10, -4 },
              { 9626, 10, -4 },
              { -158, 10, -3 },
              { 7385, 10, -4 },
              { 5301, 10, -4 },
              { -22723, 10, -4 },
              { -22743, 10, -4 },
              { 4682, 10, -4 },
              { -13649, 10, -4 },
              { 3484, 10, -4 },
              { 20167, 10, -4 },
              { 4155, 10, -4 },
              { 14531, 10, -4 },
              { 2875, 10, -4 },
              { 1995, 10, -3 },
              { 19707, 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 "03C6B3440000001D"
              },
              {
                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 { 539228, 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 { 25508, 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 {
                  "10366900 7 18130493210802277850",
                  "11036077 4 18191852440927856346",
                  "11265709 11 18267025140670651255",
                  "11357001 24 18411421717696959537",
                  "11552529 35 18410845577788748170",
                  "11578080 2 17751337668230256429",
                  "12553582 1 18196103350497150831",
                  "12596599 1 18041269964270513002",
                  "12633257 1 18048023083115570066",
                  "12788726 201 18265070165840921523",
                  "12824470 246 17822566222026521491",
                  "12892183 10 18341037593558030234",
                  "13032168 30 17968656137375828298",
                  "13140716 1 18269000954533703065",
                  "13583140 156 17774425128081332666",
                  "13764800 53 17703790271576537216",
                  "14081887 123 18340759442221524602",
                  "14178342 30 18336268950934548510",
                  "14289901 80 18409730668845179778",
                  "14420673 8 17979918212263960374",
                  "14787075 74 17758681439973416548",
                  "15375462 189 18044380662679687983",
                  "15806764 133 17274835661850516064",
                  "15842332 3 17896057536340687436",
                  "17780758 139 18263624213877802498",
                  "19050596 39 18335134302411153064",
                  "19433438 48 17895183360409212778",
                  "200 152 17968649540153190878",
                  "20510252 161 18272376373135999283",
                  "20645477 70 15213301958626716894",
                  "20681651 13 17896016820187585248",
                  "21650355 55 18340486780834138047",
                  "21731228 192 18050854312571691505",
                  "23419403 2 18049696784541889237",
                  "23503958 25 17846492660663060168",
                  "23503958 8 18335974307767534714",
                  "23532345 11 18411421670056855934",
                  "23557571 272 18131082510438232044",
                  "23559900 14 18261943163335243268",
                  "25 1 13901915544169590878",
                  "3071541 236 18338803295525229045",
                  "3086196 2 18410289233209658743",
                  "312423 11 18187655717029971078",
                  "33382 64 16734965672913932435",
                  "392239 28 18049153664626183088",
                  "5104073 3 18338504267407304098",
                  "5486654 36 18116430345852249706",
                  "58807428 26 17977954484153062217",
                  "6049 1 17416991481175956012",
                  "7097593 13 18117834409278463970",
                  "7615 1 17968107438108044996",
                  "81228 2 18269856267184831573",
                  "90316 7 18341061799740522289",
                  "9981440 41 17273117012900192250"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 35549, 10, -2 },
                  { 826, 10, -2 },
                  { 309, 10, -2 },
                  { 127, 10, -2 },
                  { 647, 10, -2 },
                  { 81, 10, -2 },
                  { -2, 10, -2 },
                  { -136, 10, -2 },
                  { 307, 10, -2 },
                  { -518, 10, -2 },
                  { 123, 10, -2 },
                  { 48, 10, -2 },
                  { 2, 10, -2 },
                  { -102, 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 { 757727, 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 { 1955, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              29,
              28,
              12,
              50,
              61,
              53,
              22,
              42,
              32,
              59,
              10,
              44,
              48,
              46,
              25,
              35,
              63,
              33,
              52,
              2,
              45,
              18,
              49,
              55,
              47,
              54,
              4,
              21,
              41,
              37,
              39,
              60,
              5,
              27,
              11,
              6,
              15,
              13,
              31,
              43,
              36,
              23,
              30,
              19,
              14,
              58,
              1,
              9,
              17,
              56,
              8,
              38,
              62,
              7,
              20,
              34,
              51,
              40,
              57,
              24,
              26,
              3,
              16
            }
          }
        }
      }
    },
    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 {
          "30",
          "1 -0.62",
          "10 0.41",
          "11 0.29",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 0.37",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.1",
          "2 -0.62",
          "20 0.1",
          "21 0.1",
          "22 0.1",
          "23 0.1",
          "24 0.15",
          "27 0.4",
          "28 0.15",
          "29 0.15",
          "3 -0.87",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.07",
          "5 -0.2",
          "6 -0.2",
          "7 0.28",
          "8 -0.15",
          "9 0.48"
        }
      },
      {
        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 { 46, 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 {
          "5",
          "1 3 donor",
          "3 1 2 9 cation",
          "3 2 3 10 cation",
          "6 1 2 7 8 9 10 rings",
          "6 12 13 14 16 17 18 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 3
    }
  }
}