PC-Compounds ::= {
  {
    id {
      id cid 69706905
    },
    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,
        54,
        55,
        56
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        16,
        6,
        7,
        10,
        8,
        9,
        13,
        14,
        15,
        16,
        14,
        18,
        8,
        29,
        30,
        9,
        31,
        32,
        33,
        34,
        35,
        36,
        11,
        37,
        38,
        12,
        39,
        40,
        14,
        41,
        42,
        43,
        44,
        45,
        19,
        46,
        47,
        17,
        18,
        20,
        21,
        22,
        23,
        24,
        48,
        25,
        49,
        26,
        50,
        27,
        51,
        25,
        52,
        53,
        28,
        54,
        28,
        55,
        56
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56
        },
        conformers {
          {
            x {
              { 27788, 10, -4 },
              { -2938, 10, -3 },
              { -5498, 10, -3 },
              { 13607, 10, -4 },
              { 22811, 10, -4 },
              { -4135, 10, -3 },
              { -33088, 10, -4 },
              { -51269, 10, -4 },
              { -43014, 10, -4 },
              { -1993, 10, -3 },
              { -5746, 10, -4 },
              { -1093, 10, -4 },
              { -64416, 10, -4 },
              { 12647, 10, -4 },
              { 1639, 10, -4 },
              { 26036, 10, -4 },
              { 37744, 10, -4 },
              { 35627, 10, -4 },
              { -3722, 10, -4 },
              { 50679, 10, -4 },
              { 46682, 10, -4 },
              { -16583, 10, -4 },
              { 4162, 10, -4 },
              { 61595, 10, -4 },
              { 59605, 10, -4 },
              { -21561, 10, -4 },
              { -815, 10, -4 },
              { -13676, 10, -4 },
              { -46229, 10, -4 },
              { -38547, 10, -4 },
              { -24273, 10, -4 },
              { -37506, 10, -4 },
              { -6021, 10, -3 },
              { -46885, 10, -4 },
              { -38123, 10, -4 },
              { -45856, 10, -4 },
              { -19818, 10, -4 },
              { -2267, 10, -3 },
              { 1051, 10, -4 },
              { -4975, 10, -4 },
              { -222, 10, -4 },
              { -8504, 10, -4 },
              { -73519, 10, -4 },
              { -67504, 10, -4 },
              { -60166, 10, -4 },
              { -5957, 10, -4 },
              { 3943, 10, -4 },
              { 5244, 10, -3 },
              { 45285, 10, -4 },
              { -22787, 10, -4 },
              { 14288, 10, -4 },
              { 71653, 10, -4 },
              { 6811, 10, -3 },
              { -31573, 10, -4 },
              { 5334, 10, -4 },
              { -17547, 10, -4 }
            },
            y {
              { 14017, 10, -4 },
              { -17479, 10, -4 },
              { -8693, 10, -4 },
              { 2102, 10, -4 },
              { -1335, 10, -3 },
              { -17445, 10, -4 },
              { -19477, 10, -4 },
              { -6704, 10, -4 },
              { -8746, 10, -4 },
              { -2773, 10, -3 },
              { -24079, 10, -4 },
              { -1078, 10, -3 },
              { 1574, 10, -4 },
              { -7324, 10, -4 },
              { 8461, 10, -4 },
              { 5815, 10, -4 },
              { -965, 10, -4 },
              { -10263, 10, -4 },
              { 19139, 10, -4 },
              { 1892, 10, -4 },
              { -16702, 10, -4 },
              { 24167, 10, -4 },
              { 24032, 10, -4 },
              { -4601, 10, -4 },
              { -13888, 10, -4 },
              { 3409, 10, -3 },
              { 33954, 10, -4 },
              { 38984, 10, -4 },
              { -27287, 10, -4 },
              { -1526, 10, -3 },
              { -18819, 10, -4 },
              { -29421, 10, -4 },
              { -7335, 10, -4 },
              { 3255, 10, -4 },
              { 108, 10, -3 },
              { -10904, 10, -4 },
              { -28386, 10, -4 },
              { -37701, 10, -4 },
              { -32029, 10, -4 },
              { -23998, 10, -4 },
              { -11779, 10, -4 },
              { -3004, 10, -4 },
              { 1276, 10, -4 },
              { -214, 10, -4 },
              { 11657, 10, -4 },
              { 786, 10, -4 },
              { 13042, 10, -4 },
              { 9102, 10, -4 },
              { -23977, 10, -4 },
              { 20454, 10, -4 },
              { 20622, 10, -4 },
              { -2417, 10, -4 },
              { -18945, 10, -4 },
              { 38008, 10, -4 },
              { 37799, 10, -4 },
              { 46716, 10, -4 }
            },
            z {
              { -20521, 10, -4 },
              { 3588, 10, -4 },
              { -6576, 10, -4 },
              { -6201, 10, -4 },
              { 9354, 10, -4 },
              { 12085, 10, -4 },
              { -10475, 10, -4 },
              { 7488, 10, -4 },
              { -15079, 10, -4 },
              { 7971, 10, -4 },
              { 3549, 10, -4 },
              { 9248, 10, -4 },
              { -10956, 10, -4 },
              { 4016, 10, -4 },
              { -11691, 10, -4 },
              { -11554, 10, -4 },
              { -5594, 10, -4 },
              { 4617, 10, -4 },
              { -2601, 10, -4 },
              { -10107, 10, -4 },
              { 10292, 10, -4 },
              { -4568, 10, -4 },
              { 7814, 10, -4 },
              { -4359, 10, -4 },
              { 5831, 10, -4 },
              { 3878, 10, -4 },
              { 1626, 10, -3 },
              { 14292, 10, -4 },
              { 12004, 10, -4 },
              { 22462, 10, -4 },
              { -16943, 10, -4 },
              { -11999, 10, -4 },
              { 13807, 10, -4 },
              { 9009, 10, -4 },
              { -15017, 10, -4 },
              { -2545, 10, -3 },
              { 18933, 10, -4 },
              { 4303, 10, -4 },
              { 6888, 10, -4 },
              { -7386, 10, -4 },
              { 20155, 10, -4 },
              { 7698, 10, -4 },
              { -4868, 10, -4 },
              { -21316, 10, -4 },
              { -10316, 10, -4 },
              { -13534, 10, -4 },
              { -21378, 10, -4 },
              { -1804, 10, -3 },
              { 18253, 10, -4 },
              { -12675, 10, -4 },
              { 9693, 10, -4 },
              { -7826, 10, -4 },
              { 10309, 10, -4 },
              { 234, 10, -3 },
              { 24347, 10, -4 },
              { 20863, 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 "0427A49900000002"
              },
              {
                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 { 725401, 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 { 35554, 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 {
                  "11135609 187 17387710529431511300",
                  "11456790 92 18335715957712202835",
                  "11646440 116 18411989078714046355",
                  "1200032 147 15070283945990975967",
                  "12166972 35 18041845133511249871",
                  "12516196 113 18342735255894990162",
                  "12553582 1 18341905120742707411",
                  "12788726 201 18411986836155243090",
                  "13134695 92 18198345263037170429",
                  "13583140 156 17417235517519092722",
                  "13726171 33 15793113906549962885",
                  "14068700 675 18410567392556318348",
                  "14347329 18 17024560380029089295",
                  "14464042 87 18334576828346108674",
                  "14931854 50 18263911169443558821",
                  "17980427 23 17202501029251673729",
                  "20642791 105 18262794051832699816",
                  "20775438 99 17044539884801578855",
                  "21236236 1 18338234860381372090",
                  "21641784 216 18260843565802840700",
                  "23557571 272 18272937081490921486",
                  "23559900 14 18189612916141356156",
                  "25147074 1 17968108482671164774",
                  "3004659 81 18040431113812116654",
                  "3027735 51 18339930294548359275",
                  "392239 28 18271530797076011664",
                  "5171179 24 18059277860168178953",
                  "7226269 152 18408886243514289815"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 55043, 10, -2 },
                  { 1275, 10, -2 },
                  { 395, 10, -2 },
                  { 151, 10, -2 },
                  { 214, 10, -2 },
                  { 395, 10, -2 },
                  { -19, 10, -2 },
                  { -759, 10, -2 },
                  { -264, 10, -2 },
                  { -316, 10, -2 },
                  { 196, 10, -2 },
                  { -25, 10, -2 },
                  { 37, 10, -2 },
                  { -105, 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 { 1177414, 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 { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              2,
              180,
              48,
              182,
              55,
              87,
              45,
              79,
              78,
              33,
              91,
              8,
              133,
              42,
              107,
              165,
              143,
              131,
              92,
              94,
              40,
              135,
              130,
              76,
              181,
              62,
              118,
              176,
              25,
              64,
              174,
              58,
              32,
              156,
              154,
              15,
              104,
              117,
              49,
              65,
              86,
              90,
              173,
              37,
              50,
              70,
              169,
              105,
              150,
              116,
              139,
              83,
              85,
              57,
              147,
              155,
              149,
              144,
              96,
              88,
              108,
              124,
              161,
              138,
              27,
              22,
              53,
              178,
              101,
              112,
              168,
              4,
              99,
              123,
              97,
              102,
              145,
              166,
              1,
              129,
              159,
              72,
              81,
              63,
              109,
              146,
              141,
              103,
              36,
              171,
              77,
              9,
              111,
              136,
              54,
              60,
              170,
              51,
              68,
              24,
              12,
              120,
              148,
              26,
              69,
              39,
              30,
              41,
              67,
              80,
              114,
              52,
              158,
              71,
              95,
              140,
              6,
              18,
              61,
              119,
              100,
              115,
              5,
              35,
              38,
              106,
              93,
              20,
              132,
              177,
              142,
              122,
              59,
              31,
              157,
              21,
              110,
              74,
              163,
              167,
              47,
              3,
              10,
              152,
              179,
              127,
              175,
              29,
              164,
              75,
              126,
              98,
              121,
              44,
              128,
              34,
              46,
              17,
              125,
              113,
              23,
              84,
              14,
              73,
              19,
              43,
              82,
              56,
              153,
              134,
              89,
              172,
              162,
              16,
              137,
              7,
              28,
              151,
              11,
              13,
              160,
              66
            }
          }
        }
      }
    },
    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 {
          "36",
          "1 -0.57",
          "10 0.27",
          "12 0.06",
          "13 0.27",
          "14 0.45",
          "15 0.44",
          "16 0.54",
          "17 0.09",
          "18 0.18",
          "19 -0.14",
          "2 -0.81",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.81",
          "4 -0.42",
          "48 0.15",
          "49 0.15",
          "5 -0.63",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "6 0.27",
          "7 0.27",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 72, 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 1 acceptor",
          "1 2 cation",
          "1 3 cation",
          "6 17 18 20 21 24 25 rings",
          "6 19 22 23 26 27 28 rings",
          "6 2 3 6 7 8 9 rings",
          "6 4 5 14 16 17 18 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 5
    }
  }
}