PC-Compounds ::= {
  {
    id {
      id cid 70200585
    },
    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
      },
      element {
        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,
        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,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        10,
        4,
        10,
        38,
        16,
        20,
        5,
        6,
        27,
        7,
        28,
        29,
        8,
        30,
        31,
        9,
        32,
        33,
        9,
        34,
        35,
        36,
        37,
        11,
        12,
        39,
        40,
        13,
        41,
        42,
        14,
        43,
        44,
        15,
        17,
        16,
        21,
        18,
        20,
        23,
        19,
        45,
        46,
        22,
        47,
        48,
        24,
        22,
        49,
        50,
        25,
        51,
        26,
        52,
        26,
        53,
        54
      },
      order {
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -23175, 10, -4 },
              { -34398, 10, -4 },
              { 38315, 10, -4 },
              { -45693, 10, -4 },
              { -58384, 10, -4 },
              { -42734, 10, -4 },
              { -58062, 10, -4 },
              { -42437, 10, -4 },
              { -55214, 10, -4 },
              { -24023, 10, -4 },
              { -13753, 10, -4 },
              { -2503, 10, -4 },
              { 6121, 10, -4 },
              { 17409, 10, -4 },
              { 30341, 10, -4 },
              { 40475, 10, -4 },
              { 1492, 10, -3 },
              { 54478, 10, -4 },
              { 57648, 10, -4 },
              { 25803, 10, -4 },
              { 33311, 10, -4 },
              { 46022, 10, -4 },
              { 1985, 10, -4 },
              { 23313, 10, -4 },
              { -224, 10, -4 },
              { 10459, 10, -4 },
              { -47324, 10, -4 },
              { -59862, 10, -4 },
              { -67063, 10, -4 },
              { -50493, 10, -4 },
              { -33179, 10, -4 },
              { -67691, 10, -4 },
              { -50464, 10, -4 },
              { -33783, 10, -4 },
              { -41121, 10, -4 },
              { -63663, 10, -4 },
              { -54378, 10, -4 },
              { -33762, 10, -4 },
              { -9569, 10, -4 },
              { -18777, 10, -4 },
              { 3963, 10, -4 },
              { -6845, 10, -4 },
              { -173, 10, -4 },
              { 9449, 10, -4 },
              { 6178, 10, -3 },
              { 55494, 10, -4 },
              { 662, 10, -2 },
              { 60659, 10, -4 },
              { 25526, 10, -4 },
              { 48145, 10, -4 },
              { -6729, 10, -4 },
              { 31515, 10, -4 },
              { -10233, 10, -4 },
              { 8832, 10, -4 }
            },
            y {
              { -24109, 10, -4 },
              { -13625, 10, -4 },
              { 15227, 10, -4 },
              { -8778, 10, -4 },
              { -8428, 10, -4 },
              { 4964, 10, -4 },
              { 2709, 10, -4 },
              { 1608, 10, -3 },
              { 16298, 10, -4 },
              { -20934, 10, -4 },
              { -25004, 10, -4 },
              { -14806, 10, -4 },
              { -12477, 10, -4 },
              { -2783, 10, -4 },
              { -7544, 10, -4 },
              { 1843, 10, -4 },
              { 11008, 10, -4 },
              { -2822, 10, -4 },
              { -16596, 10, -4 },
              { 19759, 10, -4 },
              { -21869, 10, -4 },
              { -26082, 10, -4 },
              { 16118, 10, -4 },
              { 33454, 10, -4 },
              { 2986, 10, -3 },
              { 38538, 10, -4 },
              { -15861, 10, -4 },
              { -18073, 10, -4 },
              { -6872, 10, -4 },
              { 7317, 10, -4 },
              { 4812, 10, -4 },
              { 3068, 10, -4 },
              { 53, 10, -3 },
              { 14709, 10, -4 },
              { 25764, 10, -4 },
              { 19191, 10, -4 },
              { 23913, 10, -4 },
              { -10996, 10, -4 },
              { -3467, 10, -3 },
              { -2672, 10, -3 },
              { -18347, 10, -4 },
              { -5365, 10, -4 },
              { -8914, 10, -4 },
              { -22107, 10, -4 },
              { 4497, 10, -4 },
              { -3252, 10, -4 },
              { -20883, 10, -4 },
              { -15555, 10, -4 },
              { -29324, 10, -4 },
              { -36732, 10, -4 },
              { 9834, 10, -4 },
              { 40462, 10, -4 },
              { 33769, 10, -4 },
              { 49275, 10, -4 }
            },
            z {
              { -15201, 10, -4 },
              { 2228, 10, -4 },
              { 2203, 10, -4 },
              { -539, 10, -3 },
              { 3192, 10, -4 },
              { -11492, 10, -4 },
              { 13657, 10, -4 },
              { -1002, 10, -4 },
              { 7332, 10, -4 },
              { -3368, 10, -4 },
              { 7066, 10, -4 },
              { 8954, 10, -4 },
              { -356, 10, -3 },
              { -1529, 10, -4 },
              { 426, 10, -4 },
              { 2252, 10, -4 },
              { -1707, 10, -4 },
              { 5325, 10, -4 },
              { -611, 10, -4 },
              { 202, 10, -4 },
              { 594, 10, -4 },
              { -5, 10, -4 },
              { -3726, 10, -4 },
              { 18, 10, -4 },
              { -3867, 10, -4 },
              { -1993, 10, -4 },
              { -13609, 10, -4 },
              { 8198, 10, -4 },
              { -3342, 10, -4 },
              { -18888, 10, -4 },
              { -16873, 10, -4 },
              { 18883, 10, -4 },
              { 21253, 10, -4 },
              { 5595, 10, -4 },
              { -5963, 10, -4 },
              { 962, 10, -4 },
              { 15168, 10, -4 },
              { 12017, 10, -4 },
              { 401, 10, -3 },
              { 16663, 10, -4 },
              { 17086, 10, -4 },
              { 12434, 10, -4 },
              { -11816, 10, -4 },
              { -7538, 10, -4 },
              { 1685, 10, -4 },
              { 16245, 10, -4 },
              { 4739, 10, -4 },
              { -11109, 10, -4 },
              { 1472, 10, -4 },
              { -33, 10, -4 },
              { -5249, 10, -4 },
              { 1471, 10, -4 },
              { -5429, 10, -4 },
              { -2084, 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 "042F2D0900000001"
              },
              {
                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 { 55669, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2019.06.18"
                },
                value fval { 35581, 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 {
                  "10074138 170 15592127316783233075",
                  "10906281 52 18188776192694045952",
                  "1100329 8 18409730659796491001",
                  "11421498 54 13912592832313481078",
                  "11578080 2 14202839803607378484",
                  "116883 192 18410854326969043190",
                  "12107183 9 18341900637076633361",
                  "12107698 1 18412543232774898679",
                  "12166972 35 18273214222745501755",
                  "12422481 6 17488455283079211214",
                  "12645989 146 18412543210751910655",
                  "12788726 201 18189893111555435922",
                  "13004483 165 18338787911063560314",
                  "13402501 40 18334856082924759333",
                  "13590594 115 18336550417200304193",
                  "14020679 6 18041002868417308155",
                  "14028597 1 17604416394116402218",
                  "14466204 15 18336542733556338331",
                  "15042514 8 18050000001017188618",
                  "15081414 286 18410576180169896300",
                  "15183329 4 18411134718912810414",
                  "15238133 3 18335149673666771174",
                  "15420108 30 17840007878916652690",
                  "1601671 61 18411980282457123142",
                  "16087824 20 18265897947683825189",
                  "16110190 28 18412546505007078901",
                  "16993438 75 17899694557897975285",
                  "17492 89 18194400224033927159",
                  "17809404 112 13830139429287413461",
                  "17818456 19 17988648497136830403",
                  "17844677 252 18339087106827485795",
                  "17980427 23 17632589235640394768",
                  "18335252 114 18337662032868249133",
                  "19591789 44 18264766558565600444",
                  "20028762 73 18272368646611627639",
                  "21033648 29 17313929914498770191",
                  "21279426 13 18263640675928135742",
                  "21421861 104 18114168697894572882",
                  "21478907 32 18265329500519911362",
                  "221357 26 18335132099140546183",
                  "23559900 14 18340200903605496688",
                  "24771293 8 18128520739457380856",
                  "335352 9 18410292493000146503",
                  "338550 245 18334018284902890085",
                  "3680242 22 18339935848230924769",
                  "392239 28 18190760789955473483",
                  "4144715 1 18262810665151472451",
                  "508706 21 17821997706433639109",
                  "5104073 3 18263359359759882795",
                  "6328613 192 18335427906481431684",
                  "6443956 14 18336265730241709486",
                  "9981440 41 17401479841424503865"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 51924, 10, -2 },
                  { 1356, 10, -2 },
                  { 403, 10, -2 },
                  { 93, 10, -2 },
                  { 88, 10, -1 },
                  { 264, 10, -2 },
                  { 2, 10, -2 },
                  { -382, 10, -2 },
                  { -219, 10, -2 },
                  { -208, 10, -2 },
                  { 29, 10, -2 },
                  { 96, 10, -2 },
                  { -2, 10, -1 },
                  { -35, 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 { 1113146, 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 { 2845, 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 {
              1,
              136,
              139,
              79,
              11,
              60,
              143,
              123,
              71,
              95,
              94,
              22,
              73,
              114,
              26,
              97,
              135,
              59,
              76,
              115,
              147,
              29,
              87,
              32,
              39,
              31,
              99,
              89,
              121,
              65,
              126,
              118,
              155,
              134,
              23,
              132,
              117,
              2,
              149,
              154,
              66,
              131,
              7,
              74,
              42,
              104,
              83,
              40,
              80,
              28,
              51,
              69,
              129,
              153,
              44,
              109,
              119,
              58,
              14,
              137,
              70,
              103,
              146,
              133,
              33,
              57,
              157,
              52,
              13,
              102,
              108,
              12,
              140,
              96,
              159,
              43,
              17,
              120,
              27,
              110,
              107,
              18,
              34,
              122,
              144,
              91,
              67,
              127,
              6,
              113,
              75,
              105,
              21,
              37,
              156,
              142,
              141,
              53,
              98,
              145,
              88,
              49,
              10,
              130,
              100,
              3,
              116,
              5,
              4,
              54,
              148,
              111,
              93,
              158,
              46,
              150,
              41,
              55,
              8,
              47,
              15,
              77,
              9,
              101,
              35,
              16,
              112,
              125,
              68,
              138,
              82,
              30,
              72,
              124,
              56,
              50,
              45,
              152,
              64,
              90,
              62,
              63,
              36,
              20,
              106,
              25,
              92,
              24,
              86,
              84,
              81,
              151,
              38,
              61,
              19,
              85,
              48,
              78,
              128
            }
          }
        }
      }
    },
    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 {
          "26",
          "1 -0.57",
          "10 0.57",
          "11 0.06",
          "13 0.14",
          "14 -0.14",
          "15 0.03",
          "16 0.17",
          "18 0.14",
          "19 0.14",
          "2 -0.73",
          "20 0.31",
          "21 -0.18",
          "22 -0.29",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.62",
          "38 0.37",
          "4 0.3",
          "49 0.15",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 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 { 76, 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 donor",
          "1 3 acceptor",
          "6 15 16 18 19 21 22 rings",
          "6 17 20 23 24 25 26 rings",
          "6 3 14 15 16 17 20 rings",
          "6 4 5 6 7 8 9 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 2
    }
  }
}