PC-Compounds ::= {
  {
    id {
      id cid 60159927
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        9,
        14,
        9,
        15,
        16,
        8,
        8,
        12,
        13,
        16,
        17,
        18,
        39,
        20,
        10,
        11,
        12,
        25,
        26,
        13,
        27,
        28,
        29,
        30,
        31,
        32,
        15,
        33,
        34,
        35,
        36,
        17,
        37,
        38,
        19,
        40,
        41,
        20,
        21,
        22,
        23,
        42,
        24,
        43,
        24,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 5597, 10, -3 },
              { 55692, 10, -4 },
              { 2467, 10, -4 },
              { -37361, 10, -4 },
              { -29836, 10, -4 },
              { 20853, 10, -4 },
              { -15531, 10, -4 },
              { -36921, 10, -4 },
              { 47616, 10, -4 },
              { 37084, 10, -4 },
              { 40865, 10, -4 },
              { 26767, 10, -4 },
              { 30512, 10, -4 },
              { 68402, 10, -4 },
              { 69143, 10, -4 },
              { 72, 10, -2 },
              { -2119, 10, -4 },
              { -25527, 10, -4 },
              { -39531, 10, -4 },
              { -44719, 10, -4 },
              { -47358, 10, -4 },
              { -57733, 10, -4 },
              { -60374, 10, -4 },
              { -65562, 10, -4 },
              { 32026, 10, -4 },
              { 41924, 10, -4 },
              { 48378, 10, -4 },
              { 36047, 10, -4 },
              { 1922, 10, -3 },
              { 31473, 10, -4 },
              { 35328, 10, -4 },
              { 25455, 10, -4 },
              { 67881, 10, -4 },
              { 76655, 10, -4 },
              { 7197, 10, -3 },
              { 7592, 10, -3 },
              { -73, 10, -4 },
              { -584, 10, -4 },
              { -17144, 10, -4 },
              { -23822, 10, -4 },
              { -24519, 10, -4 },
              { -43464, 10, -4 },
              { -61914, 10, -4 },
              { -66467, 10, -4 },
              { -75695, 10, -4 }
            },
            y {
              { -14722, 10, -4 },
              { 8665, 10, -4 },
              { 7831, 10, -4 },
              { -26794, 10, -4 },
              { -20205, 10, -4 },
              { 7726, 10, -4 },
              { 6319, 10, -4 },
              { -18452, 10, -4 },
              { -3033, 10, -4 },
              { -4012, 10, -4 },
              { -2123, 10, -4 },
              { 7223, 10, -4 },
              { 9095, 10, -4 },
              { -10174, 10, -4 },
              { 4093, 10, -4 },
              { 7395, 10, -4 },
              { 641, 10, -3 },
              { 5284, 10, -4 },
              { 4932, 10, -4 },
              { -66, 10, -2 },
              { 16444, 10, -4 },
              { -662, 10, -3 },
              { 16425, 10, -4 },
              { 4894, 10, -4 },
              { -13735, 10, -4 },
              { -3628, 10, -4 },
              { -419, 10, -4 },
              { -11705, 10, -4 },
              { 582, 10, -3 },
              { 16955, 10, -4 },
              { 18883, 10, -4 },
              { 903, 10, -3 },
              { -10823, 10, -4 },
              { -16361, 10, -4 },
              { 474, 10, -3 },
              { 10267, 10, -4 },
              { -2913, 10, -4 },
              { 1504, 10, -3 },
              { 14912, 10, -4 },
              { -3663, 10, -4 },
              { 13788, 10, -4 },
              { 25522, 10, -4 },
              { -15532, 10, -4 },
              { 2539, 10, -3 },
              { 488, 10, -3 }
            },
            z {
              { -733, 10, -4 },
              { -2665, 10, -4 },
              { 17032, 10, -4 },
              { -8294, 10, -4 },
              { 11247, 10, -4 },
              { 2829, 10, -4 },
              { -752, 10, -4 },
              { 1053, 10, -4 },
              { -445, 10, -4 },
              { -11549, 10, -4 },
              { 13292, 10, -4 },
              { -10604, 10, -4 },
              { 13753, 10, -4 },
              { -6052, 10, -4 },
              { -1378, 10, -4 },
              { 5647, 10, -4 },
              { -6168, 10, -4 },
              { -11347, 10, -4 },
              { -5828, 10, -4 },
              { 59, 10, -4 },
              { -6698, 10, -4 },
              { 5076, 10, -4 },
              { -1682, 10, -4 },
              { 4206, 10, -4 },
              { -1093, 10, -3 },
              { -21384, 10, -4 },
              { 21097, 10, -4 },
              { 15632, 10, -4 },
              { -1836, 10, -3 },
              { -1243, 10, -3 },
              { 12665, 10, -4 },
              { 2346, 10, -3 },
              { -16974, 10, -4 },
              { -2447, 10, -4 },
              { 9185, 10, -4 },
              { -7323, 10, -4 },
              { -11533, 10, -4 },
              { -12732, 10, -4 },
              { 4514, 10, -4 },
              { -17468, 10, -4 },
              { -18223, 10, -4 },
              { -11232, 10, -4 },
              { 9693, 10, -4 },
              { -2354, 10, -4 },
              { 8113, 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 "0395F7B700000001"
              },
              {
                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 { 645879, 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 { 55955, 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 {
                  "10299344 5 17967253087523964915",
                  "10591671 39 10665233622731775362",
                  "10613725 11 17967535670502108674",
                  "11089746 13 13470684853992563976",
                  "11315181 36 17775568645849045433",
                  "11405975 8 18341328985239986249",
                  "11524674 6 17704068495542814319",
                  "11796584 16 18341896286048097414",
                  "12236239 1 17313101929991608557",
                  "12616971 3 17095248041906542341",
                  "12730499 353 13117999990188749848",
                  "13533116 47 12823026287754462964",
                  "13914758 101 15339125602648922819",
                  "14123256 10 15213021544074612973",
                  "14251751 18 18341334482671407806",
                  "14251752 14 18408040689181721954",
                  "14251758 9 17275098435842911080",
                  "14251764 18 18272934938360217861",
                  "14617045 38 18333450924250092915",
                  "14840074 17 16081368548966598335",
                  "14933364 13 18408604760100950236",
                  "15142383 8 18201717315050115060",
                  "15183329 4 18040429984262065675",
                  "15348495 7 17988073503899945265",
                  "15537594 2 17313096449871568235",
                  "15788980 27 17775279478206073301",
                  "15961568 22 9295288352339501762",
                  "17093844 174 18343858931314397377",
                  "17844677 252 18410859875466078433",
                  "21150785 3 14129065824046077828",
                  "21267235 1 17967257524953227369",
                  "21623969 137 17775291564465675318",
                  "220451 1 17894346662014404840",
                  "22224240 67 14333118660165934268",
                  "2297311 6 18260829285216117349",
                  "23035841 295 18186800266359731296",
                  "23081809 10 15574705855487871612",
                  "23198884 109 18260831479828244209",
                  "23402539 116 17530683212597217132",
                  "23516275 137 18191323584325390490",
                  "23536379 177 18333732399084170668",
                  "23559900 14 18342731953075793417",
                  "26918003 58 17847062189878332172",
                  "3004659 81 18259985972661084548",
                  "351380 3 17240480303779023685",
                  "4073 2 18113903818470656794",
                  "4325135 7 12901552347347683145",
                  "44062 13 18341049722329896347",
                  "465052 167 17846780703024191116",
                  "5104073 3 15984524728617332374",
                  "5265222 85 18337115673571918078",
                  "5385378 56 18200043828894536859",
                  "559249 180 18334857208501642007",
                  "59755656 215 18342458088828272558",
                  "7226269 152 18272371941225940617",
                  "999808 66 17531260473909027515"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "2.0.4",
                  software "Shape TK",
                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
                  { 44962, 10, -2 },
                  { 1974, 10, -2 },
                  { 171, 10, -2 },
                  { 119, 10, -2 },
                  { 684, 10, -2 },
                  { 96, 10, -2 },
                  { -22, 10, -2 },
                  { 126, 10, -2 },
                  { 111, 10, -2 },
                  { -222, 10, -2 },
                  { 1, 10, -1 },
                  { 53, 10, -2 },
                  { -6, 10, -2 },
                  { 66, 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 { 946973, 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 { 2508, 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,
              57,
              154,
              225,
              139,
              195,
              86,
              17,
              78,
              107,
              193,
              144,
              15,
              79,
              39,
              62,
              145,
              230,
              219,
              98,
              40,
              121,
              44,
              114,
              23,
              73,
              112,
              158,
              199,
              157,
              143,
              89,
              150,
              220,
              163,
              91,
              222,
              37,
              186,
              16,
              136,
              165,
              194,
              83,
              65,
              202,
              168,
              189,
              64,
              214,
              177,
              127,
              90,
              156,
              106,
              174,
              126,
              179,
              21,
              135,
              29,
              88,
              203,
              227,
              229,
              155,
              209,
              122,
              178,
              231,
              204,
              52,
              125,
              147,
              233,
              171,
              18,
              140,
              56,
              172,
              128,
              33,
              185,
              117,
              27,
              211,
              184,
              141,
              43,
              129,
              198,
              14,
              146,
              142,
              137,
              11,
              212,
              58,
              216,
              116,
              63,
              161,
              152,
              71,
              149,
              99,
              213,
              119,
              28,
              201,
              200,
              234,
              8,
              187,
              206,
              196,
              31,
              95,
              130,
              94,
              153,
              12,
              100,
              69,
              120,
              169,
              207,
              7,
              60,
              173,
              5,
              30,
              102,
              205,
              218,
              151,
              110,
              74,
              191,
              42,
              81,
              192,
              159,
              215,
              84,
              226,
              10,
              160,
              22,
              134,
              35,
              132,
              197,
              131,
              66,
              123,
              96,
              190,
              105,
              53,
              115,
              47,
              45,
              80,
              217,
              46,
              182,
              24,
              70,
              48,
              61,
              223,
              59,
              164,
              2,
              167,
              82,
              221,
              133,
              25,
              228,
              50,
              72,
              175,
              138,
              210,
              104,
              108,
              166,
              13,
              97,
              232,
              224,
              9,
              92,
              188,
              76,
              77,
              67,
              41,
              85,
              36,
              180,
              3,
              181,
              68,
              93,
              4,
              208,
              103,
              118,
              34,
              87,
              109,
              49,
              32,
              55,
              170,
              183,
              54,
              38,
              101,
              75,
              113,
              6,
              111,
              124,
              162,
              20,
              19,
              176,
              26,
              148,
              51
            }
          }
        }
      }
    },
    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 {
          "27",
          "1 -0.56",
          "12 0.3",
          "13 0.3",
          "14 0.28",
          "15 0.28",
          "16 0.57",
          "17 0.33",
          "18 0.41",
          "19 -0.14",
          "2 -0.56",
          "20 0.13",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "3 -0.57",
          "39 0.36",
          "4 -0.52",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.52",
          "6 -0.66",
          "7 -0.9",
          "8 0.91",
          "9 0.56"
        }
      },
      {
        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 { 78, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "1 7 cation",
          "1 7 donor",
          "5 1 2 9 14 15 rings",
          "6 19 20 21 22 23 24 rings",
          "6 6 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 1
    }
  }
}