PC-Compounds ::= {
  {
    id {
      id cid 46861530
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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,
        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,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31
      },
      aid2 {
        27,
        30,
        12,
        20,
        12,
        13,
        37,
        16,
        19,
        20,
        7,
        21,
        23,
        8,
        24,
        10,
        11,
        12,
        32,
        11,
        33,
        34,
        35,
        36,
        14,
        15,
        17,
        38,
        18,
        39,
        17,
        18,
        40,
        41,
        22,
        42,
        43,
        21,
        44,
        45,
        25,
        27,
        24,
        26,
        28,
        30,
        46,
        29,
        47,
        48,
        31,
        49,
        31,
        50,
        51,
        52
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -3695, 10, -4 },
              { 59869, 10, -4 },
              { -15736, 10, -4 },
              { 44007, 10, -4 },
              { -5395, 10, -4 },
              { -40575, 10, -4 },
              { -51405, 10, -4 },
              { -5925, 10, -3 },
              { 67787, 10, -4 },
              { 78776, 10, -4 },
              { 68614, 10, -4 },
              { 56819, 10, -4 },
              { 31774, 10, -4 },
              { 19882, 10, -4 },
              { 31434, 10, -4 },
              { 7314, 10, -4 },
              { 7653, 10, -4 },
              { 19204, 10, -4 },
              { -5739, 10, -4 },
              { -16499, 10, -4 },
              { -3019, 10, -3 },
              { -262, 10, -3 },
              { -41105, 10, -4 },
              { -53175, 10, -4 },
              { 8289, 10, -4 },
              { -32496, 10, -4 },
              { -9961, 10, -4 },
              { -57166, 10, -4 },
              { -36593, 10, -4 },
              { 8873, 10, -4 },
              { -48696, 10, -4 },
              { 70684, 10, -4 },
              { 888, 10, -2 },
              { 78352, 10, -4 },
              { 61488, 10, -4 },
              { 71802, 10, -4 },
              { 43409, 10, -4 },
              { 19998, 10, -4 },
              { 40219, 10, -4 },
              { -141, 10, -3 },
              { 19596, 10, -4 },
              { -15584, 10, -4 },
              { 993, 10, -4 },
              { -30165, 10, -4 },
              { -32902, 10, -4 },
              { 15363, 10, -4 },
              { -23157, 10, -4 },
              { -18682, 10, -4 },
              { -6654, 10, -3 },
              { -30242, 10, -4 },
              { 16073, 10, -4 },
              { -51592, 10, -4 }
            },
            y {
              { -39334, 10, -4 },
              { -2814, 10, -4 },
              { 10124, 10, -4 },
              { 12867, 10, -4 },
              { -9675, 10, -4 },
              { 1183, 10, -4 },
              { 2764, 10, -4 },
              { 11761, 10, -4 },
              { 1636, 10, -3 },
              { 20718, 10, -4 },
              { 30667, 10, -4 },
              { 768, 10, -3 },
              { 7292, 10, -4 },
              { 13977, 10, -4 },
              { -4978, 10, -4 },
              { -3878, 10, -4 },
              { 8393, 10, -4 },
              { -10564, 10, -4 },
              { -24309, 10, -4 },
              { -1511, 10, -4 },
              { -8064, 10, -4 },
              { -31349, 10, -4 },
              { 9114, 10, -4 },
              { 15814, 10, -4 },
              { -40356, 10, -4 },
              { 11005, 10, -4 },
              { -29881, 10, -4 },
              { 25043, 10, -4 },
              { 20239, 10, -4 },
              { -45426, 10, -4 },
              { 27139, 10, -4 },
              { 14158, 10, -4 },
              { 21406, 10, -4 },
              { 17729, 10, -4 },
              { 34381, 10, -4 },
              { 38028, 10, -4 },
              { 21793, 10, -4 },
              { 23515, 10, -4 },
              { -10683, 10, -4 },
              { 13739, 10, -4 },
              { -19889, 10, -4 },
              { -27615, 10, -4 },
              { -27284, 10, -4 },
              { -15776, 10, -4 },
              { -12634, 10, -4 },
              { -43075, 10, -4 },
              { 5602, 10, -4 },
              { -23728, 10, -4 },
              { 30443, 10, -4 },
              { 22065, 10, -4 },
              { -52425, 10, -4 },
              { 34245, 10, -4 }
            },
            z {
              { 24447, 10, -4 },
              { -389, 10, -3 },
              { -18505, 10, -4 },
              { 3669, 10, -4 },
              { -1134, 10, -3 },
              { -9156, 10, -4 },
              { -16944, 10, -4 },
              { -1111, 10, -3 },
              { 6943, 10, -4 },
              { -2298, 10, -4 },
              { 2491, 10, -4 },
              { 1611, 10, -4 },
              { -59, 10, -4 },
              { 2852, 10, -4 },
              { -6686, 10, -4 },
              { -7485, 10, -4 },
              { -861, 10, -4 },
              { -10399, 10, -4 },
              { -12836, 10, -4 },
              { -14466, 10, -4 },
              { -12969, 10, -4 },
              { 52, 10, -4 },
              { 194, 10, -3 },
              { 48, 10, -3 },
              { 1747, 10, -4 },
              { 12732, 10, -4 },
              { 11616, 10, -4 },
              { 10255, 10, -4 },
              { 22413, 10, -4 },
              { 14541, 10, -4 },
              { 21217, 10, -4 },
              { 17169, 10, -4 },
              { 1749, 10, -4 },
              { -12701, 10, -4 },
              { -4772, 10, -4 },
              { 977, 10, -3 },
              { 8522, 10, -4 },
              { 8067, 10, -4 },
              { -9363, 10, -4 },
              { 1814, 10, -4 },
              { -15907, 10, -4 },
              { -16293, 10, -4 },
              { -20954, 10, -4 },
              { -5239, 10, -4 },
              { -22547, 10, -4 },
              { -5983, 10, -4 },
              { 13723, 10, -4 },
              { 13291, 10, -4 },
              { 9411, 10, -4 },
              { 31047, 10, -4 },
              { 18542, 10, -4 },
              { 28917, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.05"
                },
                value sval "02CB0CDA00000001"
              },
              {
                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 { 876895, 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 { 35627, 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 {
                  "10906281 52 18342747338434325876",
                  "10985338 8 17058369172181342917",
                  "11007060 377 18271245027258241336",
                  "11112241 14 18261961743653585059",
                  "1200032 147 17416706656451932409",
                  "12166972 35 12751233744463583082",
                  "12717326 25 17967535662777630490",
                  "12988421 55 18334566941273176324",
                  "14020679 6 18338232773454735936",
                  "14739800 52 17559086840743382323",
                  "15183329 4 17275106133084039308",
                  "15297060 5 15913330157419496029",
                  "15347590 135 18338528521140742371",
                  "15448158 71 18128552478908158545",
                  "15927050 60 18336256916690334558",
                  "16112460 7 18411415099384549800",
                  "17913733 40 18114744836906322715",
                  "19304152 47 18335148557598428921",
                  "20511986 3 17987225639382121057",
                  "21424621 283 18413671309887262512",
                  "22224240 67 18333447643031709159",
                  "23559900 14 9943220659087997053",
                  "244849 19 17985579751568231094",
                  "3411729 13 18268710515670296911",
                  "397830 11 15213305291706780460",
                  "4073 2 18191583254822951520",
                  "484985 159 14924779185043482171",
                  "508180 173 16988846111876090216",
                  "57527573 199 18412270536368248660",
                  "5895379 119 16912005410339560683",
                  "6328613 192 18271525407572763732",
                  "6700243 42 11315413241407657874",
                  "7288768 16 18411422821018478834"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 60517, 10, -2 },
                  { 1617, 10, -2 },
                  { 497, 10, -2 },
                  { 19, 10, -1 },
                  { 2037, 10, -2 },
                  { 659, 10, -2 },
                  { -56, 10, -2 },
                  { -229, 10, -1 },
                  { -154, 10, -2 },
                  { 43, 10, -2 },
                  { -347, 10, -2 },
                  { -266, 10, -2 },
                  { 49, 10, -2 },
                  { -112, 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 { 1308273, 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 { 3334, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.05"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              103,
              91,
              40,
              58,
              106,
              59,
              95,
              69,
              109,
              111,
              81,
              100,
              28,
              117,
              85,
              78,
              92,
              5,
              94,
              65,
              90,
              47,
              15,
              4,
              93,
              67,
              120,
              36,
              53,
              45,
              113,
              98,
              64,
              22,
              3,
              11,
              27,
              44,
              68,
              54,
              74,
              119,
              89,
              87,
              88,
              20,
              76,
              102,
              30,
              17,
              110,
              72,
              75,
              62,
              29,
              60,
              50,
              25,
              77,
              107,
              57,
              73,
              34,
              24,
              80,
              118,
              82,
              35,
              83,
              108,
              52,
              97,
              96,
              121,
              122,
              86,
              116,
              123,
              13,
              48,
              38,
              41,
              61,
              19,
              7,
              37,
              63,
              10,
              32,
              16,
              12,
              6,
              66,
              115,
              23,
              9,
              33,
              79,
              51,
              84,
              71,
              56,
              21,
              14,
              2,
              99,
              18,
              101,
              26,
              46,
              114,
              42,
              31,
              112,
              104,
              39,
              49,
              8,
              105,
              70,
              43,
              55
            }
          }
        }
      }
    },
    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 {
          "48",
          "1 -0.08",
          "10 -0.2",
          "11 -0.2",
          "12 0.63",
          "13 0.12",
          "14 -0.15",
          "15 -0.15",
          "16 0.12",
          "17 -0.15",
          "18 -0.15",
          "19 0.48",
          "2 -0.57",
          "20 0.57",
          "21 0.32",
          "22 -0.18",
          "23 -0.15",
          "24 0.23",
          "25 -0.15",
          "26 -0.15",
          "27 -0.11",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.11",
          "31 -0.15",
          "32 0.1",
          "33 0.1",
          "34 0.1",
          "35 0.1",
          "36 0.1",
          "37 0.37",
          "38 0.15",
          "39 0.15",
          "4 -0.55",
          "40 0.15",
          "41 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.48",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 0.31",
          "7 -0.42",
          "8 -0.23",
          "9 -0.1"
        }
      },
      {
        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 { 96, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "5 1 22 25 27 30 rings",
          "5 6 7 8 23 24 rings",
          "6 13 14 15 16 17 18 rings",
          "6 23 24 26 28 29 31 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}