PC-Compounds ::= {
  {
    id {
      id cid 60266468
    },
    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,
        53
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        8,
        10,
        17,
        6,
        17,
        34,
        20,
        27,
        28,
        20,
        26,
        7,
        12,
        9,
        15,
        9,
        13,
        29,
        11,
        30,
        31,
        16,
        19,
        13,
        32,
        33,
        17,
        21,
        24,
        35,
        36,
        37,
        18,
        38,
        22,
        25,
        23,
        39,
        21,
        40,
        23,
        41,
        42,
        26,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { -36536, 10, -4 },
              { 25179, 10, -4 },
              { 18849, 10, -4 },
              { 75041, 10, -4 },
              { 69211, 10, -4 },
              { 4918, 10, -4 },
              { -2688, 10, -4 },
              { -22883, 10, -4 },
              { -16588, 10, -4 },
              { -42227, 10, -4 },
              { -57036, 10, -4 },
              { -1377, 10, -4 },
              { -15277, 10, -4 },
              { 42234, 10, -4 },
              { 3787, 10, -4 },
              { -64816, 10, -4 },
              { 27887, 10, -4 },
              { -78665, 10, -4 },
              { -63107, 10, -4 },
              { 65215, 10, -4 },
              { 51988, 10, -4 },
              { -84736, 10, -4 },
              { -76956, 10, -4 },
              { 45953, 10, -4 },
              { -86982, 10, -4 },
              { 5945, 10, -3 },
              { 71127, 10, -4 },
              { 89034, 10, -4 },
              { -22621, 10, -4 },
              { -40056, 10, -4 },
              { -38315, 10, -4 },
              { 3739, 10, -4 },
              { -19486, 10, -4 },
              { 2273, 10, -3 },
              { -3612, 10, -4 },
              { 10436, 10, -4 },
              { 9472, 10, -4 },
              { -60077, 10, -4 },
              { -57184, 10, -4 },
              { 48863, 10, -4 },
              { -95517, 10, -4 },
              { -81683, 10, -4 },
              { 38917, 10, -4 },
              { -89762, 10, -4 },
              { -81547, 10, -4 },
              { -96131, 10, -4 },
              { 62885, 10, -4 },
              { 79845, 10, -4 },
              { 64751, 10, -4 },
              { 66051, 10, -4 },
              { 95457, 10, -4 },
              { 92279, 10, -4 },
              { 90862, 10, -4 }
            },
            y {
              { 3977, 10, -4 },
              { -13287, 10, -4 },
              { 7892, 10, -4 },
              { -13893, 10, -4 },
              { 905, 10, -3 },
              { 7054, 10, -4 },
              { 17759, 10, -4 },
              { 4993, 10, -4 },
              { 16728, 10, -4 },
              { -8292, 10, -4 },
              { -7775, 10, -4 },
              { -4683, 10, -4 },
              { -5714, 10, -4 },
              { 1851, 10, -4 },
              { 30449, 10, -4 },
              { -288, 10, -4 },
              { -197, 10, -3 },
              { 198, 10, -4 },
              { -14777, 10, -4 },
              { -383, 10, -3 },
              { -7913, 10, -4 },
              { -6804, 10, -4 },
              { -14289, 10, -4 },
              { 1521, 10, -3 },
              { 8202, 10, -4 },
              { 18259, 10, -4 },
              { -27773, 10, -4 },
              { -10334, 10, -4 },
              { 25005, 10, -4 },
              { -10017, 10, -4 },
              { -16697, 10, -4 },
              { -1339, 10, -3 },
              { -15096, 10, -4 },
              { 16591, 10, -4 },
              { 3784, 10, -3 },
              { 28576, 10, -4 },
              { 35, 10, -1 },
              { 5161, 10, -4 },
              { -20636, 10, -4 },
              { -18252, 10, -4 },
              { -6521, 10, -4 },
              { -19739, 10, -4 },
              { 23277, 10, -4 },
              { 2104, 10, -4 },
              { 17036, 10, -4 },
              { 11792, 10, -4 },
              { 28518, 10, -4 },
              { -34297, 10, -4 },
              { -29494, 10, -4 },
              { -31223, 10, -4 },
              { -19109, 10, -4 },
              { -5284, 10, -4 },
              { -3685, 10, -4 }
            },
            z {
              { -2919, 10, -4 },
              { 7375, 10, -4 },
              { -635, 10, -4 },
              { -1258, 10, -4 },
              { 1428, 10, -4 },
              { -1266, 10, -4 },
              { -5971, 10, -4 },
              { -2375, 10, -4 },
              { -6526, 10, -4 },
              { 1481, 10, -4 },
              { -219, 10, -4 },
              { 2882, 10, -4 },
              { 2329, 10, -4 },
              { 2782, 10, -4 },
              { -1048, 10, -3 },
              { 8613, 10, -4 },
              { 3502, 10, -4 },
              { 7021, 10, -4 },
              { -10645, 10, -4 },
              { 474, 10, -4 },
              { 1083, 10, -4 },
              { -3406, 10, -4 },
              { -1224, 10, -3 },
              { 3805, 10, -4 },
              { 16462, 10, -4 },
              { 3073, 10, -4 },
              { -2316, 10, -4 },
              { -2055, 10, -4 },
              { -10174, 10, -4 },
              { 12108, 10, -4 },
              { -4402, 10, -4 },
              { 6715, 10, -4 },
              { 5774, 10, -4 },
              { -4115, 10, -4 },
              { -13749, 10, -4 },
              { -18978, 10, -4 },
              { -2301, 10, -4 },
              { 16745, 10, -4 },
              { -17623, 10, -4 },
              { 241, 10, -4 },
              { -4745, 10, -4 },
              { -20359, 10, -4 },
              { 5498, 10, -4 },
              { 25115, 10, -4 },
              { 19982, 10, -4 },
              { 11625, 10, -4 },
              { 3905, 10, -4 },
              { -3581, 10, -4 },
              { -11062, 10, -4 },
              { 6763, 10, -4 },
              { -336, 10, -3 },
              { 711, 10, -3 },
              { -10568, 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 "039797E400000002"
              },
              {
                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 { 1079069, 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 {
                  "10 15 12895353295793824679",
                  "10050765 1 18121216476611460107",
                  "10076449 9 18186803569210804564",
                  "100830 39 18270964532220565121",
                  "10299344 5 18202282515587206075",
                  "11135926 11 18187078456430934651",
                  "11315181 36 11097852996321393239",
                  "12089408 11 18060701715251916931",
                  "12236239 1 18130507522260873625",
                  "12522641 24 18060414734227327826",
                  "12592606 108 18409727404986916023",
                  "12741549 16 17703787003808455232",
                  "13617811 41 17240487988266813958",
                  "13673619 4 18410571777876501252",
                  "13885169 127 18272933800320757689",
                  "14118638 360 16805874105264258563",
                  "14150022 121 17418099776434541057",
                  "14216079 64 18408885122997323958",
                  "14251764 18 18272089422513868569",
                  "14251764 46 17418375796285261282",
                  "14849402 71 18269838786711115961",
                  "15131766 46 16197311096749228096",
                  "15183329 4 17967525788468058763",
                  "15198563 99 17385994032376263501",
                  "15419008 47 16877932863344320125",
                  "15716309 27 18273494585341409087",
                  "15849732 13 18411697720848542239",
                  "18006028 8 18408602578420879789",
                  "18603816 31 17703497887979468799",
                  "19301679 30 16772964589001369246",
                  "20105231 36 17385728002323228331",
                  "2026 5 18194681467926799478",
                  "20771845 140 16128371542079205974",
                  "21130935 74 18270118058110205235",
                  "21150785 3 13118003301170457427",
                  "21267235 1 18333452028088102380",
                  "21315759 40 17989490731533531514",
                  "21315763 28 18344145895053759457",
                  "21403212 168 13542465349615127357",
                  "21792934 111 18411411817492127944",
                  "21792961 116 17458620086351332779",
                  "22224240 67 17917427657059460903",
                  "232437 2 18341895208470241871",
                  "23559900 14 18189331454418721585",
                  "23569917 315 18338237202242277375",
                  "246663 6 18187367618575548667",
                  "249057 3 15719398360203599599",
                  "2835820 83 18197500624504542342",
                  "3178227 256 17676775340234463313",
                  "335352 9 18260547866142300055",
                  "439807 62 18335140878528699434",
                  "44389302 135 17846213303601891190",
                  "5219985 9 18408321081589758325",
                  "5470011 282 16877667864057230902",
                  "6081469 158 17095518475234802790",
                  "6691757 9 17203333339034572935"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 54955, 10, -2 },
                  { 3012, 10, -2 },
                  { 219, 10, -2 },
                  { 97, 10, -2 },
                  { 968, 10, -2 },
                  { 52, 10, -2 },
                  { -4, 10, -2 },
                  { -133, 10, -1 },
                  { -275, 10, -2 },
                  { -284, 10, -2 },
                  { 6, 10, -1 },
                  { 181, 10, -2 },
                  { 11, 10, -2 },
                  { -93, 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 { 1178276, 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 { 304, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              26,
              152,
              151,
              43,
              40,
              137,
              72,
              28,
              74,
              104,
              109,
              132,
              31,
              33,
              38,
              84,
              10,
              146,
              41,
              102,
              75,
              56,
              113,
              68,
              105,
              145,
              110,
              58,
              50,
              118,
              49,
              39,
              48,
              51,
              67,
              27,
              25,
              108,
              106,
              77,
              37,
              139,
              107,
              59,
              24,
              95,
              19,
              101,
              9,
              57,
              133,
              141,
              116,
              130,
              136,
              18,
              86,
              69,
              61,
              64,
              129,
              135,
              78,
              32,
              96,
              76,
              143,
              142,
              127,
              79,
              46,
              91,
              99,
              11,
              153,
              21,
              16,
              134,
              128,
              29,
              89,
              12,
              121,
              82,
              97,
              55,
              103,
              120,
              1,
              36,
              42,
              150,
              17,
              4,
              5,
              44,
              62,
              138,
              119,
              83,
              144,
              88,
              149,
              6,
              23,
              7,
              8,
              65,
              123,
              15,
              94,
              30,
              92,
              93,
              124,
              100,
              13,
              35,
              71,
              90,
              148,
              98,
              147,
              47,
              117,
              73,
              112,
              60,
              111,
              126,
              140,
              20,
              81,
              66,
              122,
              14,
              114,
              63,
              131,
              125,
              115,
              80,
              22,
              52,
              53,
              34,
              54,
              87,
              3,
              45,
              70,
              85
            }
          }
        }
      }
    },
    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 {
          "39",
          "1 -0.36",
          "10 0.42",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "15 0.14",
          "16 -0.15",
          "17 0.54",
          "18 -0.14",
          "19 -0.15",
          "2 -0.57",
          "20 0.41",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.14",
          "26 0.16",
          "27 0.37",
          "28 0.37",
          "29 0.15",
          "3 -0.55",
          "32 0.15",
          "33 0.15",
          "34 0.37",
          "38 0.15",
          "39 0.15",
          "4 -0.84",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "47 0.15",
          "5 -0.62",
          "6 0.12",
          "7 -0.14",
          "8 0.08",
          "9 -0.15"
        }
      },
      {
        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 { 7, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 donor",
          "3 4 5 20 cation",
          "6 11 16 18 19 22 23 rings",
          "6 5 14 20 21 24 26 rings",
          "6 6 7 8 9 12 13 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
    }
  }
}