PC-Compounds ::= {
  {
    id {
      id cid 60254810
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        13,
        23,
        9,
        20,
        10,
        23,
        8,
        10,
        29,
        23,
        27,
        28,
        9,
        10,
        12,
        11,
        14,
        15,
        13,
        30,
        16,
        31,
        17,
        19,
        32,
        18,
        33,
        18,
        34,
        19,
        35,
        37,
        36,
        21,
        22,
        24,
        38,
        25,
        39,
        26,
        40,
        26,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        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,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 42832, 10, -4 },
              { -25223, 10, -4 },
              { -5266, 10, -4 },
              { 40864, 10, -4 },
              { -7476, 10, -4 },
              { 38001, 10, -4 },
              { -26859, 10, -4 },
              { 5731, 10, -4 },
              { -328, 10, -2 },
              { -12098, 10, -4 },
              { 16214, 10, -4 },
              { -34789, 10, -4 },
              { 29414, 10, -4 },
              { 8449, 10, -4 },
              { -4667, 10, -3 },
              { -48659, 10, -4 },
              { 32133, 10, -4 },
              { -546, 10, -2 },
              { 2165, 10, -3 },
              { -17266, 10, -4 },
              { -22452, 10, -4 },
              { -406, 10, -3 },
              { 40263, 10, -4 },
              { -14433, 10, -4 },
              { 3961, 10, -4 },
              { -1226, 10, -4 },
              { 37212, 10, -4 },
              { 3715, 10, -3 },
              { -14531, 10, -4 },
              { 14689, 10, -4 },
              { -30304, 10, -4 },
              { 378, 10, -4 },
              { -51361, 10, -4 },
              { -54833, 10, -4 },
              { 42358, 10, -4 },
              { 23767, 10, -4 },
              { -65399, 10, -4 },
              { -32748, 10, -4 },
              { 43, 10, -4 },
              { -18477, 10, -4 },
              { 14248, 10, -4 },
              { 5021, 10, -4 },
              { 47106, 10, -4 },
              { 33966, 10, -4 },
              { 30015, 10, -4 },
              { 27451, 10, -4 },
              { 38132, 10, -4 },
              { 45172, 10, -4 }
            },
            y {
              { 9023, 10, -4 },
              { -17902, 10, -4 },
              { -97, 10, -4 },
              { -11364, 10, -4 },
              { 16374, 10, -4 },
              { -1684, 10, -3 },
              { 529, 10, -3 },
              { 19826, 10, -4 },
              { -7042, 10, -4 },
              { 6938, 10, -4 },
              { 13567, 10, -4 },
              { 16278, 10, -4 },
              { 17022, 10, -4 },
              { 29541, 10, -4 },
              { -8385, 10, -4 },
              { 14935, 10, -4 },
              { 26735, 10, -4 },
              { 2604, 10, -4 },
              { 32996, 10, -4 },
              { -17052, 10, -4 },
              { -11729, 10, -4 },
              { -21521, 10, -4 },
              { -7967, 10, -4 },
              { -10873, 10, -4 },
              { -20666, 10, -4 },
              { -15342, 10, -4 },
              { -13229, 10, -4 },
              { -31122, 10, -4 },
              { 21313, 10, -4 },
              { 6017, 10, -4 },
              { 25939, 10, -4 },
              { 34497, 10, -4 },
              { -17963, 10, -4 },
              { 23488, 10, -4 },
              { 29556, 10, -4 },
              { 40558, 10, -4 },
              { 1558, 10, -4 },
              { -8327, 10, -4 },
              { -25679, 10, -4 },
              { -6756, 10, -4 },
              { -24132, 10, -4 },
              { -14673, 10, -4 },
              { -14631, 10, -4 },
              { -2926, 10, -4 },
              { -19782, 10, -4 },
              { -34816, 10, -4 },
              { -3327, 10, -3 },
              { -36241, 10, -4 }
            },
            z {
              { -9126, 10, -4 },
              { -3493, 10, -4 },
              { -16173, 10, -4 },
              { 7052, 10, -4 },
              { 461, 10, -4 },
              { -1538, 10, -3 },
              { -9402, 10, -4 },
              { 3346, 10, -4 },
              { -6718, 10, -4 },
              { -8809, 10, -4 },
              { -3399, 10, -4 },
              { -1271, 10, -3 },
              { -51, 10, -3 },
              { 1298, 10, -3 },
              { -7342, 10, -4 },
              { -13335, 10, -4 },
              { 9124, 10, -4 },
              { -1065, 10, -3 },
              { 15869, 10, -4 },
              { 78, 10, -2 },
              { 19603, 10, -4 },
              { 7376, 10, -4 },
              { -4746, 10, -4 },
              { 30985, 10, -4 },
              { 18756, 10, -4 },
              { 3056, 10, -3 },
              { -29541, 10, -4 },
              { -12579, 10, -4 },
              { 5889, 10, -4 },
              { -10981, 10, -4 },
              { -14878, 10, -4 },
              { 18316, 10, -4 },
              { -5264, 10, -4 },
              { -15922, 10, -4 },
              { 11515, 10, -4 },
              { 23372, 10, -4 },
              { -11138, 10, -4 },
              { 20266, 10, -4 },
              { -1786, 10, -4 },
              { 40185, 10, -4 },
              { 18417, 10, -4 },
              { 39419, 10, -4 },
              { -33989, 10, -4 },
              { -31055, 10, -4 },
              { -34544, 10, -4 },
              { -16039, 10, -4 },
              { -1909, 10, -4 },
              { -17975, 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 "03976A5A00000001"
              },
              {
                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 { 955107, 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 { 30448, 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 {
                  "107951 10 17313105263160504779",
                  "10816530 90 17903624195649940941",
                  "12156800 1 16915083016031158137",
                  "12363563 72 18201449017349027966",
                  "12788726 201 18267305335778964328",
                  "13135754 10 16516836782325919169",
                  "13402501 40 18335978753163979364",
                  "13726171 33 16734700638655306172",
                  "14114211 68 17242753977877562755",
                  "14251757 17 18411415102956771695",
                  "15635459 17 18340771528712948566",
                  "17349148 13 16128384791230140653",
                  "18336668 15 16881010246229886466",
                  "19930381 70 18271526386160435662",
                  "20600515 1 16312413063095539627",
                  "20645477 70 18059293266247342564",
                  "20691752 17 17023443327122093495",
                  "20832881 197 18338793416594123849",
                  "22393880 68 18262219050944474733",
                  "23559900 14 18337105782463150436",
                  "27425 322 14562828667188350870",
                  "3052486 1 16660926694075892035",
                  "404807 14 17197436438118784863",
                  "437795 51 18115039485449680585",
                  "57527295 17 18411704274567761166",
                  "57527585 103 17104013168521429970",
                  "59755656 215 17896025694286844543",
                  "9981440 41 17479711154592933273"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 55251, 10, -2 },
                  { 948, 10, -2 },
                  { 356, 10, -2 },
                  { 267, 10, -2 },
                  { 284, 10, -2 },
                  { 76, 10, -2 },
                  { -118, 10, -2 },
                  { -6, 10, -2 },
                  { 644, 10, -2 },
                  { -299, 10, -2 },
                  { -12, 10, -1 },
                  { -49, 10, -2 },
                  { -137, 10, -2 },
                  { 32, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 117589, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fval { 308, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              65,
              31,
              94,
              77,
              22,
              48,
              38,
              44,
              71,
              107,
              118,
              25,
              26,
              17,
              80,
              73,
              49,
              84,
              66,
              72,
              39,
              18,
              89,
              30,
              7,
              78,
              50,
              101,
              14,
              69,
              110,
              75,
              35,
              117,
              47,
              96,
              62,
              67,
              86,
              63,
              61,
              60,
              41,
              45,
              68,
              98,
              82,
              116,
              106,
              112,
              33,
              105,
              79,
              100,
              37,
              15,
              40,
              99,
              11,
              57,
              90,
              115,
              74,
              6,
              76,
              88,
              8,
              9,
              70,
              51,
              10,
              85,
              87,
              43,
              95,
              91,
              13,
              19,
              46,
              92,
              109,
              55,
              113,
              93,
              28,
              56,
              104,
              12,
              58,
              52,
              64,
              111,
              23,
              5,
              4,
              27,
              24,
              53,
              36,
              102,
              83,
              34,
              2,
              81,
              54,
              16,
              59,
              32,
              21,
              114,
              97,
              119,
              20,
              108,
              103,
              3,
              42,
              29
            }
          }
        }
      }
    },
    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 {
          "42",
          "1 -0.24",
          "10 0.54",
          "11 -0.15",
          "12 -0.15",
          "13 0.1",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.17",
          "20 0.08",
          "21 -0.15",
          "22 -0.15",
          "23 0.77",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.3",
          "28 0.3",
          "29 0.37",
          "3 -0.57",
          "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 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.55",
          "6 -0.66",
          "7 0.09",
          "8 0.12",
          "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 { 8, 10, 0 }
      },
      {
        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 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "6 20 21 22 24 25 26 rings",
          "6 7 9 12 15 16 18 rings",
          "6 8 11 13 14 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}