PC-Compounds ::= {
  {
    id {
      id cid 70248391
    },
    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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69
      },
      element {
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        27,
        27,
        28,
        29,
        30,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        11,
        49,
        17,
        18,
        30,
        26,
        35,
        26,
        17,
        20,
        50,
        28,
        29,
        59,
        9,
        10,
        11,
        36,
        12,
        37,
        38,
        13,
        39,
        40,
        15,
        41,
        14,
        42,
        43,
        14,
        44,
        45,
        46,
        47,
        16,
        17,
        48,
        18,
        19,
        22,
        23,
        51,
        21,
        26,
        52,
        24,
        53,
        54,
        25,
        55,
        25,
        56,
        27,
        28,
        57,
        29,
        31,
        58,
        32,
        60,
        61,
        62,
        33,
        63,
        34,
        64,
        34,
        65,
        66,
        67,
        68,
        69
      },
      order {
        single,
        single,
        double,
        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,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 8,
        bottom 15,
        below 41,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 11,
        top 16,
        bottom 17,
        below 48,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 6,
        top 21,
        bottom 26,
        below 52,
        parity clockwise,
        type tetrahedral
      }
    },
    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,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { -27397, 10, -4 },
              { -11301, 10, -4 },
              { 1702, 10, -4 },
              { -4481, 10, -4 },
              { -16002, 10, -4 },
              { -3559, 10, -4 },
              { 33538, 10, -4 },
              { -37455, 10, -4 },
              { -48206, 10, -4 },
              { -42832, 10, -4 },
              { -24922, 10, -4 },
              { -6104, 10, -3 },
              { -55674, 10, -4 },
              { -66304, 10, -4 },
              { -12366, 10, -4 },
              { -1, 10, -2 },
              { -9191, 10, -4 },
              { 6302, 10, -4 },
              { 4742, 10, -4 },
              { 498, 10, -4 },
              { 15592, 10, -4 },
              { 17548, 10, -4 },
              { 15989, 10, -4 },
              { 24314, 10, -4 },
              { 22392, 10, -4 },
              { -7676, 10, -4 },
              { 34013, 10, -4 },
              { 24255, 10, -4 },
              { 39652, 10, -4 },
              { 8859, 10, -4 },
              { 3855, 10, -3 },
              { 49641, 10, -4 },
              { 48537, 10, -4 },
              { 53982, 10, -4 },
              { -116, 10, -2 },
              { -35105, 10, -4 },
              { -50588, 10, -4 },
              { -44468, 10, -4 },
              { -35444, 10, -4 },
              { -45075, 10, -4 },
              { -23075, 10, -4 },
              { -59126, 10, -4 },
              { -68678, 10, -4 },
              { -59558, 10, -4 },
              { -53443, 10, -4 },
              { -75106, 10, -4 },
              { -69574, 10, -4 },
              { -14667, 10, -4 },
              { -33997, 10, -4 },
              { -2392, 10, -4 },
              { -45, 10, -4 },
              { -1802, 10, -4 },
              { 17831, 10, -4 },
              { 1851, 10, -3 },
              { 23048, 10, -4 },
              { 19778, 10, -4 },
              { 31163, 10, -4 },
              { 18454, 10, -4 },
              { 356, 10, -2 },
              { 383, 10, -3 },
              { 8432, 10, -4 },
              { 19129, 10, -4 },
              { 34419, 10, -4 },
              { 53875, 10, -4 },
              { 52063, 10, -4 },
              { 61719, 10, -4 },
              { -9562, 10, -4 },
              { -22333, 10, -4 },
              { -8099, 10, -4 }
            },
            y {
              { -28632, 10, -4 },
              { 6303, 10, -4 },
              { -19558, 10, -4 },
              { 49304, 10, -4 },
              { 34041, 10, -4 },
              { 12677, 10, -4 },
              { 6281, 10, -4 },
              { -7557, 10, -4 },
              { -11679, 10, -4 },
              { -85, 10, -2 },
              { -16133, 10, -4 },
              { -36, 10, -2 },
              { -427, 10, -4 },
              { -4491, 10, -4 },
              { -9817, 10, -4 },
              { -18749, 10, -4 },
              { 3812, 10, -4 },
              { -23159, 10, -4 },
              { -22538, 10, -4 },
              { 26055, 10, -4 },
              { 28052, 10, -4 },
              { -31357, 10, -4 },
              { -30737, 10, -4 },
              { 18154, 10, -4 },
              { -35146, 10, -4 },
              { 36735, 10, -4 },
              { 9469, 10, -4 },
              { 15961, 10, -4 },
              { 2132, 10, -4 },
              { -24522, 10, -4 },
              { 7139, 10, -4 },
              { -7457, 10, -4 },
              { -2422, 10, -4 },
              { -9596, 10, -4 },
              { 59963, 10, -4 },
              { 2948, 10, -4 },
              { -22334, 10, -4 },
              { -10244, 10, -4 },
              { -4801, 10, -4 },
              { -18875, 10, -4 },
              { -18175, 10, -4 },
              { 6899, 10, -4 },
              { -7224, 10, -4 },
              { -1819, 10, -4 },
              { 10256, 10, -4 },
              { 1944, 10, -4 },
              { -14759, 10, -4 },
              { -807, 10, -3 },
              { -33468, 10, -4 },
              { 9849, 10, -4 },
              { -19195, 10, -4 },
              { 27429, 10, -4 },
              { 27618, 10, -4 },
              { 3813, 10, -3 },
              { -35151, 10, -4 },
              { -33664, 10, -4 },
              { -4151, 10, -3 },
              { 20403, 10, -4 },
              { 2685, 10, -4 },
              { -2068, 10, -3 },
              { -35452, 10, -4 },
              { -20717, 10, -4 },
              { 12613, 10, -4 },
              { -13058, 10, -4 },
              { -4273, 10, -4 },
              { -16987, 10, -4 },
              { 59986, 10, -4 },
              { 59018, 10, -4 },
              { 69405, 10, -4 }
            },
            z {
              { -2, 10, -3 },
              { 18241, 10, -4 },
              { -23005, 10, -4 },
              { -2031, 10, -4 },
              { -14803, 10, -4 },
              { -2687, 10, -4 },
              { 22654, 10, -4 },
              { 4864, 10, -4 },
              { 15011, 10, -4 },
              { -9479, 10, -4 },
              { 6502, 10, -4 },
              { 13221, 10, -4 },
              { -11228, 10, -4 },
              { -107, 10, -3 },
              { 57, 10, -4 },
              { 885, 10, -4 },
              { 6388, 10, -4 },
              { -10695, 10, -4 },
              { 13405, 10, -4 },
              { 944, 10, -4 },
              { -1064, 10, -4 },
              { -9757, 10, -4 },
              { 14344, 10, -4 },
              { 6324, 10, -4 },
              { 2764, 10, -4 },
              { -6205, 10, -4 },
              { 579, 10, -4 },
              { 19906, 10, -4 },
              { 11038, 10, -4 },
              { -343, 10, -2 },
              { -12556, 10, -4 },
              { 901, 10, -3 },
              { -14736, 10, -4 },
              { -4103, 10, -4 },
              { -8399, 10, -4 },
              { 6972, 10, -4 },
              { 13973, 10, -4 },
              { 25221, 10, -4 },
              { -16667, 10, -4 },
              { -12236, 10, -4 },
              { 17117, 10, -4 },
              { 15759, 10, -4 },
              { 20194, 10, -4 },
              { -21381, 10, -4 },
              { -10105, 10, -4 },
              { -2167, 10, -4 },
              { -3119, 10, -4 },
              { -10512, 10, -4 },
              { 5223, 10, -4 },
              { -12374, 10, -4 },
              { 22565, 10, -4 },
              { 11591, 10, -4 },
              { -11799, 10, -4 },
              { 2169, 10, -4 },
              { -18298, 10, -4 },
              { 24092, 10, -4 },
              { 3509, 10, -4 },
              { 27874, 10, -4 },
              { 31871, 10, -4 },
              { -43236, 10, -4 },
              { -34871, 10, -4 },
              { -34559, 10, -4 },
              { -20978, 10, -4 },
              { 17279, 10, -4 },
              { -24848, 10, -4 },
              { -6024, 10, -4 },
              { -19149, 10, -4 },
              { -6494, 10, -4 },
              { -4145, 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 "042FE7C700000001"
              },
              {
                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 { 828077, 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 { 60989, 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 {
                  "11513181 2 17273429283499316759",
                  "11578080 2 17604988109549785895",
                  "12422481 6 18272082769277198579",
                  "12788726 201 18114177506255272808",
                  "14289585 56 18272079479179139693",
                  "14725015 67 18410006612136258330",
                  "14840074 17 18202001044905476119",
                  "14955137 171 18189909771627620945",
                  "15968369 153 18055045728285715541",
                  "20691752 17 18118998847658023434",
                  "20764821 26 17902232208863718144",
                  "20905425 154 18196658393621144406",
                  "23559900 14 18057895838344275944",
                  "59755656 215 18411980239507450099"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 68097, 10, -2 },
                  { 109, 10, -1 },
                  { 565, 10, -2 },
                  { 205, 10, -2 },
                  { 1105, 10, -2 },
                  { 833, 10, -2 },
                  { 81, 10, -2 },
                  { -345, 10, -2 },
                  { -123, 10, -2 },
                  { 1, 10, -1 },
                  { 187, 10, -2 },
                  { -8, 10, -1 },
                  { -99, 10, -2 },
                  { 119, 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 { 1452235, 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 { 3765, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              26,
              141,
              59,
              146,
              179,
              99,
              140,
              213,
              136,
              82,
              65,
              148,
              207,
              133,
              247,
              147,
              7,
              37,
              234,
              233,
              161,
              127,
              153,
              21,
              101,
              131,
              96,
              114,
              149,
              216,
              95,
              238,
              61,
              119,
              129,
              130,
              188,
              60,
              208,
              48,
              90,
              246,
              19,
              94,
              151,
              226,
              218,
              214,
              239,
              142,
              258,
              93,
              231,
              69,
              194,
              196,
              88,
              128,
              41,
              210,
              183,
              79,
              44,
              178,
              236,
              22,
              166,
              47,
              177,
              219,
              137,
              255,
              50,
              175,
              58,
              182,
              15,
              221,
              16,
              171,
              113,
              51,
              190,
              241,
              68,
              169,
              70,
              181,
              262,
              14,
              28,
              187,
              240,
              71,
              154,
              185,
              229,
              42,
              201,
              173,
              126,
              212,
              123,
              211,
              38,
              98,
              170,
              197,
              193,
              168,
              106,
              83,
              62,
              77,
              224,
              49,
              159,
              117,
              9,
              256,
              220,
              244,
              104,
              89,
              64,
              250,
              235,
              40,
              5,
              253,
              76,
              23,
              67,
              261,
              165,
              55,
              111,
              232,
              143,
              158,
              91,
              30,
              120,
              249,
              46,
              138,
              108,
              100,
              259,
              145,
              237,
              81,
              160,
              66,
              102,
              260,
              118,
              84,
              139,
              124,
              32,
              4,
              157,
              52,
              25,
              251,
              243,
              206,
              135,
              121,
              35,
              116,
              222,
              11,
              53,
              43,
              57,
              202,
              29,
              24,
              164,
              20,
              134,
              8,
              107,
              257,
              105,
              87,
              39,
              192,
              191,
              63,
              110,
              228,
              144,
              167,
              225,
              92,
              199,
              252,
              56,
              174,
              112,
              31,
              217,
              203,
              215,
              242,
              80,
              230,
              115,
              45,
              223,
              33,
              204,
              254,
              2,
              189,
              205,
              150,
              163,
              75,
              184,
              180,
              103,
              245,
              73,
              122,
              198,
              6,
              125,
              152,
              195,
              209,
              132,
              18,
              248,
              97,
              85,
              13,
              172,
              186,
              10,
              109,
              86,
              36,
              78,
              176,
              3,
              74,
              12,
              200,
              162,
              227,
              34,
              27,
              72,
              17,
              156,
              155,
              54
            }
          }
        }
      }
    },
    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 {
          "40",
          "1 -0.68",
          "11 0.28",
          "15 0.2",
          "16 -0.14",
          "17 0.57",
          "18 0.08",
          "19 -0.15",
          "2 -0.57",
          "20 0.36",
          "21 0.18",
          "22 -0.15",
          "23 -0.15",
          "24 -0.18",
          "25 -0.15",
          "26 0.66",
          "28 -0.3",
          "29 -0.15",
          "3 -0.36",
          "30 0.28",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 0.28",
          "4 -0.43",
          "49 0.4",
          "5 -0.57",
          "50 0.37",
          "51 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.27",
          "6 -0.73",
          "63 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 0.03"
        }
      },
      {
        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 { 122, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 cation",
          "1 7 donor",
          "5 7 24 27 28 29 rings",
          "6 16 18 19 22 23 25 rings",
          "6 27 29 31 32 33 34 rings",
          "6 8 9 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 3,
      atom-chiral-def 1,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}