PC-Compounds ::= {
  {
    id {
      id cid 60567834
    },
    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
      },
      element {
        s,
        f,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        7,
        12,
        23,
        18,
        25,
        13,
        18,
        38,
        22,
        25,
        44,
        8,
        9,
        27,
        10,
        28,
        29,
        11,
        30,
        31,
        11,
        32,
        33,
        34,
        35,
        13,
        14,
        15,
        16,
        36,
        17,
        37,
        17,
        39,
        40,
        19,
        20,
        21,
        22,
        41,
        24,
        42,
        23,
        24,
        43,
        26,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -33337, 10, -4 },
              { 43343, 10, -4 },
              { 8146, 10, -4 },
              { 51369, 10, -4 },
              { -8117, 10, -4 },
              { 51492, 10, -4 },
              { -46354, 10, -4 },
              { -41778, 10, -4 },
              { -4921, 10, -3 },
              { -33705, 10, -4 },
              { -38513, 10, -4 },
              { -31634, 10, -4 },
              { -1957, 10, -3 },
              { -42829, 10, -4 },
              { -18701, 10, -4 },
              { -41961, 10, -4 },
              { -29897, 10, -4 },
              { 4639, 10, -4 },
              { 14907, 10, -4 },
              { 28384, 10, -4 },
              { 11064, 10, -4 },
              { 38017, 10, -4 },
              { 34172, 10, -4 },
              { 20695, 10, -4 },
              { 57189, 10, -4 },
              { 72188, 10, -4 },
              { -55441, 10, -4 },
              { -5063, 10, -3 },
              { -36195, 10, -4 },
              { -49389, 10, -4 },
              { -59055, 10, -4 },
              { -22998, 10, -4 },
              { -35102, 10, -4 },
              { -4251, 10, -3 },
              { -30138, 10, -4 },
              { -52325, 10, -4 },
              { -9851, 10, -4 },
              { -9478, 10, -4 },
              { -50671, 10, -4 },
              { -29241, 10, -4 },
              { 30804, 10, -4 },
              { 75, 10, -3 },
              { 17719, 10, -4 },
              { 57886, 10, -4 },
              { 76502, 10, -4 },
              { 74792, 10, -4 },
              { 76326, 10, -4 }
            },
            y {
              { 5778, 10, -4 },
              { 2995, 10, -3 },
              { -21043, 10, -4 },
              { -20132, 10, -4 },
              { -7059, 10, -4 },
              { 3419, 10, -4 },
              { 12853, 10, -4 },
              { 13876, 10, -4 },
              { 27403, 10, -4 },
              { 26818, 10, -4 },
              { 35531, 10, -4 },
              { -10568, 10, -4 },
              { -15085, 10, -4 },
              { -18888, 10, -4 },
              { -27923, 10, -4 },
              { -31727, 10, -4 },
              { -36244, 10, -4 },
              { -10369, 10, -4 },
              { 277, 10, -4 },
              { -3137, 10, -4 },
              { 13684, 10, -4 },
              { 6856, 10, -4 },
              { 20262, 10, -4 },
              { 23677, 10, -4 },
              { -9382, 10, -4 },
              { -883, 10, -3 },
              { 684, 10, -3 },
              { 14927, 10, -4 },
              { 5287, 10, -4 },
              { 29409, 10, -4 },
              { 30217, 10, -4 },
              { 24742, 10, -4 },
              { 31794, 10, -4 },
              { 45104, 10, -4 },
              { 37757, 10, -4 },
              { -15682, 10, -4 },
              { -32251, 10, -4 },
              { 2017, 10, -4 },
              { -38216, 10, -4 },
              { -4624, 10, -3 },
              { -13666, 10, -4 },
              { 16838, 10, -4 },
              { 34121, 10, -4 },
              { 11281, 10, -4 },
              { -2928, 10, -4 },
              { -4283, 10, -4 },
              { -18945, 10, -4 }
            },
            z {
              { -13667, 10, -4 },
              { -2022, 10, -4 },
              { 8467, 10, -4 },
              { -537, 10, -4 },
              { -115, 10, -3 },
              { -1596, 10, -4 },
              { -2995, 10, -4 },
              { 11522, 10, -4 },
              { -6581, 10, -4 },
              { 12299, 10, -4 },
              { 688, 10, -4 },
              { -6637, 10, -4 },
              { -1288, 10, -4 },
              { -66, 10, -2 },
              { 4096, 10, -4 },
              { -1215, 10, -4 },
              { 4133, 10, -4 },
              { 355, 10, -3 },
              { 207, 10, -3 },
              { 929, 10, -4 },
              { 1827, 10, -4 },
              { -457, 10, -4 },
              { -701, 10, -4 },
              { 443, 10, -4 },
              { -1555, 10, -4 },
              { -3024, 10, -4 },
              { -3963, 10, -4 },
              { 17937, 10, -4 },
              { 1534, 10, -3 },
              { -17343, 10, -4 },
              { -2623, 10, -4 },
              { 11222, 10, -4 },
              { 2195, 10, -3 },
              { 4189, 10, -4 },
              { -6024, 10, -4 },
              { -1081, 10, -3 },
              { 8506, 10, -4 },
              { -5509, 10, -4 },
              { -1206, 10, -4 },
              { 8332, 10, -4 },
              { 1095, 10, -4 },
              { 3058, 10, -4 },
              { 336, 10, -4 },
              { -2569, 10, -4 },
              { 511, 10, -3 },
              { -12623, 10, -4 },
              { -2639, 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 "039C311A00000003"
              },
              {
                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 { 790432, 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 { 35522, 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 {
                  "10050765 1 18410856612103160856",
                  "10669705 162 17774171076803402774",
                  "1100329 8 18120930616383885515",
                  "11014199 57 18190744322296590021",
                  "11405975 8 18410009953309499946",
                  "12107183 9 18191577554436317482",
                  "12788726 201 18263069085202388363",
                  "12954195 1 18410853278760087903",
                  "13073987 5 18339642360299154728",
                  "14341114 176 18262800808106082071",
                  "14347332 77 18341327915656265431",
                  "14713325 29 18412548730217187875",
                  "14790565 3 17834396717890564417",
                  "14866123 147 18337953393963213978",
                  "14931854 50 18268407111197260901",
                  "15021287 119 17386014957440909460",
                  "15183329 4 18408318861655707590",
                  "17844677 252 18338240474178174910",
                  "19311894 1 18411700959058873081",
                  "20775438 99 16332112412315821279",
                  "21033648 29 17560219406560930546",
                  "21236236 1 18412262847901917735",
                  "21279426 13 18411981343488125292",
                  "221357 26 18268424810013629983",
                  "23559900 14 18192140706131875282",
                  "283562 15 18190172580872336763",
                  "3004659 81 18114177580234976518",
                  "335352 9 18410291372435824820",
                  "3459 83 18128254485117123902",
                  "350125 39 18409449189747932203",
                  "3610482 184 18187947087258001820",
                  "4214541 1 18410009965804193607",
                  "444769 64 18264212418138755714",
                  "445580 125 18411139121464850306",
                  "460360 51 18338255802890119510",
                  "497634 4 18187924036221278135",
                  "5048184 11 18337951199884005889",
                  "5104073 3 18339919415701777488",
                  "5283173 99 18411981369046977802",
                  "531348 171 18059852861509585023",
                  "559249 180 18413387614338743070",
                  "59755656 520 18334853884223218349",
                  "6328613 192 18408610245301740492",
                  "7226269 152 18059574625033024504"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 50994, 10, -2 },
                  { 1444, 10, -2 },
                  { 45, 10, -1 },
                  { 91, 10, -2 },
                  { 1974, 10, -2 },
                  { 12, 10, -2 },
                  { 0, 10, 0 },
                  { -125, 10, -2 },
                  { 183, 10, -2 },
                  { -584, 10, -2 },
                  { -53, 10, -2 },
                  { -92, 10, -2 },
                  { -19, 10, -2 },
                  { -32, 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 { 1074753, 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 { 2889, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              36,
              77,
              172,
              118,
              55,
              128,
              43,
              86,
              76,
              44,
              56,
              164,
              32,
              45,
              117,
              74,
              137,
              160,
              148,
              46,
              80,
              72,
              131,
              126,
              75,
              62,
              18,
              173,
              144,
              39,
              48,
              54,
              134,
              177,
              68,
              106,
              162,
              66,
              59,
              146,
              71,
              170,
              73,
              120,
              151,
              90,
              178,
              102,
              125,
              158,
              53,
              14,
              161,
              95,
              147,
              78,
              97,
              153,
              114,
              20,
              140,
              163,
              166,
              103,
              101,
              150,
              156,
              149,
              116,
              70,
              124,
              96,
              176,
              12,
              13,
              141,
              107,
              79,
              154,
              168,
              171,
              98,
              127,
              169,
              133,
              175,
              167,
              152,
              123,
              67,
              52,
              121,
              64,
              69,
              143,
              142,
              65,
              92,
              7,
              17,
              50,
              159,
              61,
              19,
              89,
              113,
              108,
              165,
              112,
              157,
              35,
              139,
              174,
              81,
              88,
              57,
              22,
              33,
              94,
              115,
              58,
              100,
              60,
              104,
              122,
              130,
              38,
              11,
              135,
              91,
              16,
              40,
              111,
              105,
              37,
              8,
              15,
              145,
              51,
              93,
              138,
              49,
              119,
              41,
              30,
              84,
              85,
              155,
              31,
              136,
              132,
              110,
              109,
              47,
              29,
              82,
              87,
              26,
              83,
              129,
              63,
              42,
              1,
              6,
              99,
              27,
              9,
              25,
              2,
              34,
              5,
              28,
              10,
              21,
              24,
              4,
              23
            }
          }
        }
      }
    },
    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 -0.33",
          "12 0.1",
          "13 0.12",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.54",
          "19 0.09",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 0.12",
          "23 0.19",
          "24 -0.15",
          "25 0.57",
          "26 0.06",
          "3 -0.57",
          "36 0.15",
          "37 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.37",
          "5 -0.55",
          "6 -0.55",
          "7 0.23"
        }
      },
      {
        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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "5 7 8 9 10 11 rings",
          "6 12 13 14 15 16 17 rings",
          "6 19 20 21 22 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 6
    }
  }
}